Gaussian 16 GINC-HASSIO APULGAR Optimization metribuzin CONF2 octanol EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 57 57 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H14N4OS)] C1[X(C8H14N4OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 200.1767999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2395,.0361,-.0942;-1.1591,2.0498,.5609;.8155,1.0153,.2191;-.4199,-1.2891,-.3469;.9241,-1.2333,-.3638;1.5545,2.1538,.485;-2.6668,-.451,-.0829;-1.1602,-.2734,-.0605;-3.0236,-1.8835,-.4806;-3.2893,.5039,-1.1115;-3.2485,-.1773,1.3109;-.5686,1.0296,.2688;1.504,-.1132,-.088;3.6878,-1.6503,-.5492;-2.6547,-2.1396,-1.4742;-4.1098,-1.9913,-.492;-2.6256,-2.6189,.2191;-4.3641,.3238,-1.1755;-2.8709,.3427,-2.1071;-3.1502,1.5514,-.8517;-2.8267,-.8541,2.0566;-3.078,.8441,1.646;-4.3281,-.3391,1.2956;1.3684,2.8455,-.2335;1.2612,2.5391,1.3758;4.7764,-1.6661,-.5743;3.309,-1.9165,-1.533;3.3418,-2.372,.1865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138074/Gau-84830.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138074/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metri #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 metribuzin 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1.7419 1.8033 1.2144 1.3831 1.3851 1.3571 1.3453 1.2891 1.2912 1.0145 1.0139 1.5172 1.5289 1.5353 1.5349 1.4684 1.0904 1.0916 1.0903 1.0917 1.0919 1.0882 1.0918 1.0884 1.0918 1.089 1.0874 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 5 4 3 3 24 8 8 8 9 9 10 4 4 7 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 8 13 24 25 25 9 10 11 10 11 11 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 3 5 5 26 27 28 27 28 28 99.698 121.2307 117.188 121.581 122.9484 118.8154 109.0908 109.1015 108.0625 110.1922 109.8571 110.0037 108.2914 108.3519 110.1115 118.347 121.1723 120.4786 112.2224 109.1146 112.3268 107.6871 107.6309 107.6563 109.625 111.3316 112.7637 107.4188 107.376 108.1084 111.3013 112.8039 109.6116 108.1132 107.4406 107.3526 120.2103 127.1223 112.6674 115.7858 121.4041 122.8099 105.5388 111.7542 111.776 108.8992 108.9136 109.8059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 8 5 5 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 8 8 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 3 5 26 27 28 24 25 24 25 2 8 2 8 1 5 1 5 13 7 12 1 3 4 12 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 -179.6594 0.1733 -179.6014 62.1741 -61.3482 -65.5455 52.2991 114.6255 -127.53 -0.64 179.3211 179.1816 -0.8573 0.3248 -179.5053 -179.5036 0.6662 -0.3465 179.5495 0.0729 -179.8397 -0.0188 -0.6778 178.8026 -119.9107 59.5696 118.7216 -61.7981 -60.6748 -179.9454 60.7569 59.5071 -59.7636 -179.0612 178.9267 59.6561 -59.6415 176.0147 57.3006 -64.4167 55.6237 -63.0904 175.1923 -62.6822 178.6037 56.8864 -59.4166 62.3137 -178.1303 61.0992 -177.1705 -57.6145 179.3679 -58.9018 60.6542 -179.5303 0.5119 1.0042 -178.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1061.4863369883 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= 400 RedAO= T EigKep= 3.13D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00294 0.00307 0.00354 0.00384 0.00729 0.01096 0.01294 0.01690 0.01969 0.02257 0.02483 0.02688 0.03633 0.05190 0.05374 0.05386 0.05421 0.05482 0.05675 0.05725 0.05775 0.05909 0.06683 0.09673 0.10414 0.14027 0.15165 0.15612 0.15903 0.15983 0.15996 0.16000 0.16000 0.16001 0.16008 0.16019 0.16034 0.16098 0.16208 0.16788 0.17999 0.23531 0.24356 0.24998 0.25001 0.25058 0.25327 0.27486 0.28806 0.29038 0.29090 0.30510 0.31140 0.31719 0.34541 0.34596 0.34605 0.34614 0.34634 0.34749 0.34796 0.34929 0.35027 0.35136 0.35178 0.35409 0.36366 0.41374 0.43727 0.45252 0.45679 0.46825 0.50647 0.53702 0.66551 0.68312 0.97322 -2.30257247e-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 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 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 3.33643 3.45114 2.31375 2.65912 2.64346 2.58821 2.58518 2.45905 2.46465 1.92562 1.92562 2.88770 2.90469 2.92183 2.92182 2.78592 2.06453 2.06689 2.06453 2.06739 2.06802 2.06039 2.06802 2.06039 2.06739 2.06336 2.05804 2.05804 1.74383 2.09862 2.06057 2.12400 2.13973 2.07601 1.88186 1.88185 1.87255 1.93108 1.90989 1.90989 1.89565 1.89563 1.92166 2.07507 2.11724 2.09087 1.95002 1.89972 1.95002 1.88972 1.88282 1.88972 1.90745 1.93334 1.95484 1.88403 1.88762 1.89469 1.93334 1.95488 1.90745 1.89469 1.88402 1.88758 2.09316 2.21829 1.97173 2.02695 2.11857 2.13767 1.82833 1.93715 1.93713 1.91611 1.91612 1.92669 3.14135 -0.00015 -3.14157 1.07476 -1.07470 -1.00789 1.00880 2.13307 -2.13343 0.00013 -3.14144 -3.14080 0.00081 0.00027 -3.14141 3.14122 -0.00046 0.00030 -3.14154 0.00013 3.14137 -0.00014 0.00037 -3.14130 -2.08773 1.05378 2.08845 -1.05322 -1.05579 3.14145 1.05550 1.04085 -1.04509 -3.13104 3.13077 1.04482 -1.04113 3.11152 1.03790 -1.08023 1.00176 -1.07186 3.09320 -1.07184 3.13773 1.01960 -1.03813 1.08002 -3.11174 1.07162 -3.09341 -1.00199 -3.13795 -1.01980 1.07162 3.14096 -0.00066 -0.00056 3.14102 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00003 -0.00001 -0.00001 -0.00012 0.00005 -0.00009 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00013 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00002 0.00004 0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00008 0.00008 0.00002 0.00002 0.00003 -0.00025 -0.00021 0.00004 0.00009 -0.00011 0.00004 -0.00041 -0.00026 -0.00018 -0.00018 0.00012 0.00012 -0.00015 -0.00004 -0.00002 0.00010 0.00010 -0.00015 -0.00017 -0.00015 -0.00017 -0.00014 -0.00016 0.00003 0.00004 0.00004 0.00006 0.00007 0.00006 0.00002 0.00003 0.00002 -0.00010 -0.00009 -0.00010 -0.00014 -0.00013 -0.00014 -0.00010 -0.00009 -0.00010 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00005 -0.00005 -0.00006 0.00038 0.00021 0.00040 0.00023 0.00003 0.00006 0.00001 0.00011 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00003 0.00005 0.00008 -0.00007 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00017 0.00008 -0.00004 -0.00004 -0.00005 -0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00012 -0.00005 -0.00019 -0.00002 0.00007 0.00004 0.00014 0.00001 0.00003 -0.00008 0.00007 -0.00003 -0.00013 -0.00002 -0.00013 -0.00002 -0.00013 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00011 0.00010 0.00010 0.00013 0.00012 0.00012 0.00011 0.00010 0.00010 0.00009 0.00008 0.00009 0.00007 0.00006 0.00007 0.00010 0.00009 0.00010 0.00001 0.00016 -0.00010 0.00005 0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00000 -0.00000 -0.00001 0.00007 0.00008 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00025 0.00015 -0.00001 -0.00002 -0.00002 -0.00027 -0.00024 0.00008 0.00011 -0.00009 -0.00008 -0.00046 -0.00045 -0.00020 -0.00010 0.00016 0.00026 -0.00014 -0.00001 -0.00009 0.00017 0.00007 -0.00028 -0.00019 -0.00028 -0.00019 -0.00026 -0.00018 0.00006 0.00006 0.00006 0.00007 0.00008 0.00008 0.00005 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 0.00004 0.00004 0.00006 0.00006 0.00005 0.00004 0.00004 0.00003 0.00039 0.00037 0.00030 0.00029 3.33643 3.45119 2.31374 2.65911 2.64350 2.58814 2.58516 2.45907 2.46466 1.92563 1.92563 2.88768 2.90468 2.92185 2.92185 2.78583 2.06453 2.06688 2.06453 2.06738 2.06802 2.06039 2.06802 2.06039 2.06739 2.06335 2.05803 2.05803 1.74382 2.09857 2.06061 2.12400 2.13973 2.07600 1.88193 1.88193 1.87250 1.93109 1.90990 1.90989 1.89564 1.89564 1.92165 2.07504 2.11725 2.09089 1.95003 1.89972 1.95004 1.88971 1.88282 1.88972 1.90745 1.93334 1.95486 1.88402 1.88760 1.89469 1.93334 1.95487 1.90746 1.89469 1.88402 1.88758 2.09313 2.21833 1.97173 2.02699 2.11852 2.13767 1.82831 1.93712 1.93711 1.91613 1.91614 1.92672 -3.14158 0.00000 -3.14158 1.07474 -1.07472 -1.00816 1.00856 2.13315 -2.13332 0.00003 -3.14153 -3.14126 0.00036 0.00007 -3.14151 3.14137 -0.00021 0.00015 -3.14155 0.00003 3.14153 -0.00007 0.00009 -3.14149 -2.08801 1.05359 2.08818 -1.05340 -1.05573 3.14151 1.05556 1.04092 -1.04502 -3.13097 3.13081 1.04487 -1.04108 3.11153 1.03791 -1.08023 1.00175 -1.07186 3.09318 -1.07183 3.13773 1.01959 -1.03809 1.08006 -3.11171 1.07168 -3.09335 -1.00194 -3.13791 -1.01976 1.07165 3.14135 -0.00028 -0.00026 3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000853 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.143600e-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 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1.7656 1.8263 1.2244 1.4071 1.3989 1.3696 1.368 1.3013 1.3042 1.019 1.019 1.5281 1.5371 1.5462 1.5462 1.4742 1.0925 1.0937 1.0925 1.094 1.0943 1.0903 1.0943 1.0903 1.094 1.0919 1.0891 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 12 5 4 3 3 24 8 8 8 9 9 10 4 4 7 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 8 13 24 25 25 9 10 11 10 11 11 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 3 5 5 26 27 28 27 28 28 99.9141 120.2419 118.062 121.6961 122.5974 118.9463 107.8225 107.8218 107.289 110.6429 109.4284 109.4284 108.6127 108.6118 110.1032 118.8929 121.3092 119.7979 111.7281 108.846 111.7279 108.2728 107.8779 108.2731 109.2886 110.7724 112.0043 107.9467 108.1524 108.5576 110.7722 112.0066 109.2888 108.5575 107.9463 108.1504 119.9293 127.0989 112.9717 116.1356 121.3852 122.4792 104.7558 110.9903 110.9894 109.7849 109.7856 110.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 8 5 5 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 8 8 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 3 5 26 27 28 24 25 24 25 2 8 2 8 1 5 1 5 13 7 12 1 3 4 12 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 -180.0136 -0.0087 -179.9985 61.5793 -61.5758 -57.7477 57.8002 122.2156 -122.2365 0.0074 -179.9915 -179.9545 0.0466 0.0156 -179.9894 179.9784 -0.0266 0.017 -179.9972 0.0073 179.987 -0.0078 0.021 -179.9834 -119.6183 60.3772 119.6593 -60.3452 -60.4922 179.9919 60.4757 59.6365 -59.8794 -179.3956 179.3797 59.8637 -59.6525 178.2771 59.4674 -61.8924 57.3967 -61.4131 177.2271 -61.4118 179.7785 58.4186 -59.4805 61.8808 -178.2897 61.3995 -177.2393 -57.4098 -179.7915 -58.4303 61.3992 179.9635 -0.0376 -0.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281512973 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2395,.0361,-.0942;-1.1591,2.0498,.5609;.8155,1.0153,.2191;-.4199,-1.2891,-.3469;.9241,-1.2333,-.3638;1.5545,2.1538,.485;-2.6668,-.451,-.0829;-1.1602,-.2734,-.0605;-3.0236,-1.8835,-.4806;-3.2893,.5039,-1.1115;-3.2485,-.1773,1.3109;-.5686,1.0296,.2688;1.504,-.1132,-.088;3.6878,-1.6503,-.5492;-2.6547,-2.1396,-1.4742;-4.1098,-1.9913,-.492;-2.6256,-2.6189,.2191;-4.3641,.3238,-1.1755;-2.8709,.3427,-2.1071;-3.1502,1.5514,-.8517;-2.8267,-.8541,2.0566;-3.078,.8441,1.646;-4.3281,-.3391,1.2956;1.3684,2.8455,-.2335;1.2612,2.5391,1.3758;4.7764,-1.6661,-.5743;3.309,-1.9165,-1.533;3.3418,-2.372,.1864; 0.000000 4.881762 0.000000 2.632964 2.255261 0.000000 3.900165 3.538213 2.675221 0.000000 2.654239 3.996757 2.325465 1.345324 0.000000 2.767544 2.716605 1.383107 4.055097 3.548295 0.000000 5.926364 2.990244 3.790469 2.412635 3.685931 4.992635 0.000000 4.410720 2.404902 2.375386 1.289086 2.314754 3.682182 1.517176 0.000000 6.561991 4.475688 4.861145 2.673959 4.002576 6.179817 1.528914 2.498147 0.000000 6.624047 3.118372 4.345231 3.468790 4.618400 5.360269 1.535284 2.498265 2.483563 0.000000 6.641793 3.144535 4.373811 3.461949 4.618503 5.402245 1.534854 2.500153 2.484161 2.516621 0.000000 3.952280 1.214429 1.385119 2.403656 2.783774 2.412081 2.591919 1.468411 3.882544 3.095684 3.118333 0.000000 1.741865 3.491691 1.357117 2.269679 1.291159 2.338810 4.184518 2.669229 4.877206 4.940025 4.954534 2.393576 0.000000 1.803321 6.198044 3.993198 4.128561 2.801110 4.482385 6.483637 5.063437 6.715789 7.323684 7.330895 5.095916 2.710045 0.000000 6.432723 4.891814 4.986292 2.643600 3.855216 6.323689 2.188042 2.777539 1.090387 2.742658 3.458327 4.175363 4.829421 6.428320 0.000000 7.634131 5.113307 5.814079 3.758859 5.092254 7.086597 2.149930 3.440504 1.091598 2.698693 2.698704 4.716379 5.933401 7.805249 1.761754 0.000000 6.445619 4.905548 5.004817 2.636951 3.854861 6.349953 2.189269 2.779699 1.090310 3.458696 2.746183 4.188658 4.840097 6.433310 1.760083 1.761346 0.000000 7.685462 4.033147 5.408458 4.341037 5.572158 6.413697 2.162123 3.444488 2.674320 1.091704 2.770883 4.121855 5.984024 8.314012 3.013203 2.427254 3.691445 0.000000 6.440714 3.600377 4.410597 3.430542 4.463798 5.439031 2.183803 2.737600 2.761286 1.091913 3.477859 3.378944 4.839919 7.029680 2.570805 3.096900 3.773908 1.760050 0.000000 6.610417 2.491613 4.142550 3.972117 4.959123 4.927799 2.198661 2.813486 3.457195 1.088184 2.770324 2.862190 5.001574 7.556503 3.775782 3.687963 4.337420 1.756564 1.764948 0.000000 6.497414 3.667525 4.487349 3.429039 4.480024 5.541794 2.182983 2.756153 2.745124 3.477738 1.091832 3.441376 4.889087 7.061344 3.761487 3.071662 2.555665 3.767971 4.332506 3.788027 0.000000 6.602408 2.512691 4.150291 3.948110 4.936821 4.952079 2.198915 2.799804 3.459042 2.786399 1.088373 2.868456 4.991823 7.537728 4.337899 3.698002 3.772670 3.144154 3.792111 2.596918 1.765090 0.000000 7.703328 4.036044 5.426819 4.344491 5.580310 6.440229 2.161661 3.446607 2.691112 2.753903 1.091821 4.130553 5.998313 8.329372 3.703280 2.444042 3.042250 2.558758 3.763894 3.093946 1.760325 1.756548 0.000000 3.378317 2.766245 1.964733 4.506188 4.105008 1.014544 5.212667 4.018855 6.458568 5.286526 5.730399 2.702180 2.965343 5.068680 6.525008 7.312406 6.783493 6.333043 5.267438 4.740676 6.043969 5.225744 6.702973 0.000000 3.512774 2.600302 1.964406 4.522118 4.167916 1.013937 5.147630 3.979580 6.431583 5.570984 5.265044 2.617764 3.039174 5.210118 6.734106 7.270589 6.561297 6.562123 5.833515 5.039640 5.356145 4.666395 6.287421 1.641726 0.000000 2.343063 7.094104 4.848449 5.214925 3.882188 5.108237 7.557740 6.119394 7.803538 8.369697 8.376683 6.045378 3.654612 1.088961 7.500385 8.892475 7.505086 9.373870 8.053948 8.559177 8.086228 8.539440 9.388818 5.664339 5.817464 0.000000 2.426484 6.330867 4.228783 3.962975 2.742484 4.870125 6.321465 4.984162 6.419465 7.040781 7.356143 5.192491 2.932214 1.087365 5.968161 7.491772 6.227511 8.001418 6.604900 7.362834 7.187487 7.649878 8.295481 5.303904 5.701539 1.770668 0.000000 2.426537 6.320677 4.225727 3.950683 2.728470 4.875074 6.314033 4.973305 6.418871 7.343471 7.036580 5.183555 2.924892 1.087043 6.226621 7.492100 5.972613 8.276687 7.157392 7.656171 6.622077 7.327202 8.011971 5.593992 5.464665 1.770565 1.779055 0.000000 C8H14N4OS 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 0 200.1767999999999 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1.85476 1.87316 1.88350 1.89413 1.91172 1.93395 1.99721 1.99843 2.02197 2.02813 2.03737 2.04948 2.05852 2.07177 2.07778 2.10391 2.11759 2.13814 2.16456 2.19031 2.20500 2.22054 2.22603 2.23845 2.25020 2.30303 2.30746 2.35573 2.38456 2.43109 2.43138 2.46100 2.46257 2.47045 2.49445 2.50482 2.51205 2.52152 2.53336 2.53901 2.54147 2.55245 2.55839 2.55916 2.56886 2.58740 2.59221 2.60947 2.64793 2.65669 2.66194 2.67366 2.68191 2.70385 2.72494 2.72884 2.74511 2.76224 2.78446 2.79783 2.81547 2.84259 2.85271 2.85517 2.87636 2.91341 2.92180 2.95518 2.96110 2.98453 3.00940 3.02602 3.03518 3.07332 3.09309 3.09707 3.16074 3.19489 3.23067 3.24070 3.27608 3.33807 3.35183 3.35564 3.46664 3.51635 3.55851 3.65614 3.69093 3.74625 3.77038 3.78877 3.79658 3.82481 3.82581 3.84297 3.85926 3.87479 3.87815 3.90460 4.01484 4.04319 4.04547 4.11649 4.28597 4.30508 4.31118 4.36297 4.49408 4.58477 4.69889 4.94907 5.06502 5.22053 5.32529 5.62856 5.80605 8.00377 17.29785 17.47802 17.53056 23.79444 23.83294 23.90533 23.92894 23.94686 23.99003 24.00116 24.01885 35.47653 35.53393 35.62959 35.66439 50.05307 189.18044 1-A. -2.2116 1.3923 0.2537 2.6257 -84.5295 -95.7408 -89.8556 -1.6500 -0.5210 0.5252 5.5125 -5.6988 0.1864 -1.6500 -0.5210 0.5252 -27.5726 33.7076 0.6391 -35.4673 -33.3871 1.3280 -4.1798 7.5559 0.9551 -1.2206 -3234.0295 -1005.6442 -292.2539 123.3395 -1.7789 -46.1158 1.7790 -1.5404 1.5335 -739.8071 -647.2408 -200.1104 3.2537 -3.3845 -3.6349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1767999999999 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2.439260 3.729847 5.022902 0.000000 4.465876 2.418693 2.395808 1.301276 2.341553 3.717300 1.528104 0.000000 6.654967 4.490905 4.907045 2.715264 4.069361 6.236908 1.537097 2.520696 0.000000 6.687005 3.115910 4.370474 3.493020 4.657757 5.387611 1.546167 2.509491 2.504073 0.000000 6.686685 3.115803 4.369858 3.493309 4.657959 5.386831 1.546159 2.509484 2.504053 2.534682 0.000000 4.001229 1.224383 1.398858 2.420852 2.806413 2.433030 2.597598 1.474243 3.903934 3.101520 3.101223 0.000000 1.765561 3.522277 1.369622 2.302088 1.304238 2.381007 4.227653 2.700673 4.943960 4.979767 4.979555 2.417842 0.000000 1.826264 6.268725 4.046282 4.192510 2.843121 4.565913 6.569040 5.132151 6.828348 7.405059 7.404994 5.159653 2.750042 0.000000 6.530210 4.910828 5.037761 2.672470 3.917044 6.394844 2.190793 2.792303 1.092501 2.757363 3.475684 4.198478 4.897788 6.542061 0.000000 7.725348 5.116456 5.853621 3.801187 5.160130 7.131778 2.155249 3.460841 1.093750 2.716476 2.716322 4.730567 5.997763 7.921050 1.771768 0.000000 6.529762 4.910729 5.037232 2.672514 3.916977 6.394243 2.190791 2.792171 1.092502 3.475702 2.757469 4.198219 4.897431 6.541762 1.766334 1.771772 0.000000 7.753944 4.006597 5.427763 4.378193 5.625202 6.426851 2.169105 3.457471 2.705248 1.094014 2.772767 4.117105 6.028872 8.410778 3.050853 2.457266 3.719165 0.000000 6.528409 3.636515 4.469535 3.449971 4.507946 5.514729 2.188245 2.755298 2.760902 1.094347 3.493739 3.415132 4.900532 7.122903 2.562983 3.091203 3.773662 1.769823 0.000000 6.615641 2.454288 4.116168 3.959856 4.950072 4.898237 2.200606 2.791452 3.473459 1.090310 2.788095 2.825641 4.987302 7.581746 3.781027 3.713098 4.345707 1.768862 1.773653 0.000000 6.528018 3.636542 4.468692 3.450546 4.508415 5.513633 2.188236 2.755393 2.760763 3.493741 1.094348 3.414847 4.900324 7.122917 3.773617 3.090809 2.562959 3.775562 4.343196 3.798577 0.000000 6.615181 2.454110 4.115391 3.960036 4.950160 4.897253 2.200628 2.791385 3.473466 2.788220 1.090311 2.825229 4.986969 7.581552 4.345720 3.713047 3.781071 3.127782 3.798625 2.597977 1.773655 0.000000 7.753674 4.006397 5.427225 4.378480 5.625418 6.426125 2.169099 3.457469 2.705333 2.772663 1.094014 4.116821 6.028703 8.410772 3.719157 2.457203 3.051195 2.560906 3.775539 3.127459 1.769820 1.768841 0.000000 3.523592 2.652982 1.973865 4.543347 4.175054 1.018996 5.172324 4.003538 6.464743 5.237365 5.619676 2.650273 3.039288 5.234628 6.565602 7.295664 6.782184 6.263126 5.296677 4.616714 5.930392 5.056438 6.589341 0.000000 3.523610 2.653702 1.973855 4.543443 4.175218 1.018993 5.172323 4.003635 6.464563 5.620579 5.236537 2.650605 3.039397 5.234622 6.782589 7.295436 6.564771 6.590166 5.931570 5.057690 5.295402 4.615800 6.262308 1.641303 0.000000 2.354404 7.158598 4.895061 5.280578 3.925034 5.182272 7.642491 6.186782 7.919859 8.448383 8.448251 6.104570 3.689515 1.091882 7.619832 9.012358 7.619482 9.468340 8.147165 8.578199 8.147066 8.577931 9.468269 5.833377 5.833334 0.000000 2.438485 6.382153 4.265384 4.009919 2.765903 4.940658 6.394476 5.035696 6.526167 7.108701 7.420743 5.237246 2.954243 1.089067 6.078450 7.604072 6.332764 8.091532 6.682969 7.371860 7.241017 7.680460 8.369864 5.460907 5.723374 1.784178 0.000000 2.438475 6.382301 4.265222 4.009808 2.765953 4.940552 6.394249 5.035562 6.525742 7.420544 7.108575 5.237240 2.954199 1.089069 6.332521 7.603603 6.077752 8.369569 7.240653 7.680490 6.682956 7.371718 8.091427 5.723263 5.460804 1.784188 1.788477 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3325,.0549,-.0001;1.1397,2.1413,.0008;-.8626,1.0663,-.0003;.3686,-1.339,.0003;-.9978,-1.274,.0004;-1.5798,2.277,-.0004;2.6395,-.4484,-.0001;1.121,-.2773,.0001;3.0169,-1.9384,-.0007;3.2314,.2102,1.2674;3.2311,.211,-1.2673;.5362,1.076,.0003;-1.5741,-.104,.0001;-3.8075,-1.7085,0;2.6318,-2.4535,.8824;4.1071,-2.0267,-.001;2.6313,-2.453,-.8839;4.315,.0597,1.2804;2.8168,-.246,2.1715;3.037,1.2826,1.2993;2.8164,-.2448,-2.1717;3.0366,1.2834,-1.2987;4.3147,.0607,-1.2806;-1.2936,2.8091,.8202;-1.2936,2.8089,-.8211;-4.8994,-1.7024,-.0001;-3.4418,-2.211,.8944;-3.4416,-2.2112,-.8941; 1.2151247 0.3841887 0.3133646 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= 411 411 411 411 411 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= 400 RedAO= T EigKep= 3.28D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 -8.70127050e-01 5.47774652e-01 9.97971641e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010316261 0.006225261 0.001347885 -0.009014698 0.014367994 0.004121880 -0.001196273 -0.002900239 -0.000727217 -0.006684871 -0.013543102 -0.003457258 0.007359120 -0.012633821 -0.003361903 0.008198452 0.011105208 0.002813646 -0.001634650 -0.000982831 -0.000271327 -0.005197874 0.007525394 0.002126936 -0.002850712 -0.005056532 -0.001350288 -0.002651639 0.004137591 -0.003650416 -0.002419227 0.001614611 0.005358579 -0.002534395 -0.008875020 -0.002294744 0.005513403 0.002005570 0.000526169 0.002979614 -0.007548107 -0.002174856 0.001065728 0.000218653 -0.001297170 -0.001853812 0.000542091 0.000168774 0.001172241 -0.000363389 0.001177472 -0.001687045 -0.000866714 0.000359591 0.001235275 -0.000827793 -0.001357515 0.001423377 0.001449592 0.001283880 0.001320829 -0.001389403 0.000685713 0.001463428 0.002004757 -0.000527882 -0.001695909 -0.000564537 -0.000639532 -0.001147147 0.002557245 -0.002175309 -0.001494221 0.001028333 0.002945468 0.002412966 0.001044970 0.000220299 -0.001232893 0.000278201 -0.001372549 -0.001165327 -0.000553984 0.001521673 0.014367994 0.004363913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1005.89527745064 -1005.89527820124 -0.000000750593 -1005.89527820655 -0.000000005312 -1005.89527820979 -0.000000003236 -1005.89527821092 -0.000000001137 -1005.89527821089 0.000000000036 -1005.89527821090 -0.000000000011 -1005.89527821094 -0.000000000045 -1005.89527821 8 1.002746121812e+03 -4.467273926500e+03 1.406377289258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605674675 LenY= 6605502838 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) PT43899.500S 2022-09-10T22:07:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N N N N C C C C C C C C H H H H H H H H H H H H H H 0.000451 -0.403700 0.285049 0.161419 -0.194793 -0.596772 0.483300 -0.001208 -0.592243 -0.544903 -0.541181 0.098599 -0.104646 -0.667055 0.147183 0.157574 0.147395 0.153771 0.149917 0.161116 0.149822 0.160835 0.153595 0.320007 0.303765 0.208657 0.201831 0.202213 -0.00000 -88.87591 -19.12188 -14.42550 -14.36199 -14.36045 -14.34643 -10.30583 -10.29665 -10.23297 -10.19529 -10.19508 -10.15335 -10.15335 -10.15011 -7.96153 -5.92557 -5.92111 -5.91575 -1.09579 -1.04182 -1.00708 -0.88445 -0.84854 -0.81796 -0.78398 -0.70925 -0.69103 -0.68384 -0.67603 -0.63329 -0.58285 -0.57956 -0.54572 -0.53576 -0.47882 -0.46938 -0.46661 -0.45856 -0.43655 -0.43137 -0.42677 -0.40535 -0.40467 -0.38468 -0.38415 -0.37129 -0.36209 -0.35632 -0.35298 -0.34528 -0.33030 -0.32639 -0.30780 -0.28867 -0.28209 -0.25823 -0.24585 -0.07117 -0.02861 -0.00204 0.00351 0.01297 0.02514 0.03102 0.03449 0.04414 0.04737 0.04766 0.05693 0.06052 0.06252 0.06455 0.06521 0.07254 0.08321 0.08549 0.08707 0.09589 0.09611 0.09896 0.10512 0.10790 0.11120 0.11496 0.11930 0.12620 0.13344 0.13740 0.14019 0.14030 0.14601 0.15094 0.16248 0.16453 0.17267 0.18364 0.18480 0.18704 0.18849 0.19673 0.20298 0.20378 0.20499 0.20862 0.21644 0.22402 0.22612 0.22622 0.22942 0.23693 0.24124 0.24299 0.25012 0.25678 0.26153 0.26206 0.26275 0.26759 0.27033 0.27326 0.27708 0.28827 0.29451 0.30256 0.30707 0.31094 0.31694 0.32067 0.32686 0.32882 0.33328 0.33864 0.33895 0.34558 0.34703 0.36598 0.37139 0.38405 0.38866 0.40283 0.40771 0.41559 0.42609 0.44709 0.45008 0.45764 0.47014 0.47186 0.49130 0.52030 0.52293 0.53444 0.53774 0.54922 0.55632 0.56149 0.56762 0.58274 0.59832 0.60725 0.61812 0.62689 0.62731 0.63848 0.64166 0.64224 0.64609 0.65257 0.67423 0.68208 0.69169 0.69535 0.70957 0.72055 0.72420 0.72989 0.74126 0.75487 0.75839 0.76678 0.77735 0.78062 0.78417 0.78830 0.79504 0.80792 0.82818 0.82883 0.83932 0.85567 0.86029 0.88151 0.88620 0.90482 0.91318 0.92704 0.94069 0.94160 0.95534 0.96880 0.97322 0.98292 0.99787 1.01383 1.03381 1.05277 1.08912 1.09882 1.11496 1.12122 1.13837 1.14080 1.14747 1.17678 1.19449 1.19645 1.21043 1.23303 1.24755 1.26008 1.27156 1.30586 1.31148 1.34571 1.35114 1.38158 1.41388 1.43064 1.43852 1.45000 1.46860 1.47215 1.47526 1.49241 1.52552 1.52892 1.54109 1.54546 1.55580 1.55731 1.56523 1.58447 1.59145 1.61106 1.61701 1.62659 1.63849 1.64798 1.64871 1.66788 1.67327 1.67538 1.67992 1.70426 1.71361 1.75096 1.75450 1.76346 1.77079 1.78011 1.79085 1.80758 1.81497 1.82541 1.83864 1.85257 1.85710 1.87483 1.88830 1.90138 1.92750 1.98646 1.99451 2.01320 2.01596 2.02795 2.04111 2.05357 2.05825 2.06247 2.09554 2.10655 2.12267 2.15478 2.18301 2.19833 2.21392 2.21790 2.22598 2.23565 2.28552 2.29692 2.34653 2.36953 2.42164 2.42230 2.45099 2.45904 2.46724 2.49152 2.49866 2.50836 2.51781 2.52840 2.53027 2.53305 2.54728 2.55089 2.55839 2.55987 2.57782 2.58887 2.59967 2.63320 2.64236 2.64942 2.66201 2.66678 2.68252 2.70638 2.71214 2.73297 2.75788 2.77329 2.78244 2.80458 2.82986 2.83657 2.84501 2.86768 2.89534 2.91266 2.93831 2.95413 2.97453 3.00078 3.01674 3.01889 3.05743 3.07153 3.08378 3.14214 3.18286 3.20212 3.21579 3.26007 3.31746 3.32821 3.34173 3.42917 3.48338 3.53208 3.63025 3.67723 3.73519 3.76166 3.77915 3.79318 3.81908 3.81919 3.83640 3.85243 3.86561 3.86817 3.88661 3.99687 4.02896 4.03124 4.09175 4.26632 4.27870 4.28334 4.34051 4.46445 4.56338 4.67599 4.91652 5.06172 5.18677 5.29457 5.57604 5.79145 7.98263 17.29552 17.47085 17.51578 23.75977 23.80669 23.87143 23.91072 23.91913 23.97794 23.98862 24.00463 35.45481 35.51820 35.59438 35.63714 50.04083 189.15795 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.043957 -0.394359 0.264619 0.146786 -0.192127 -0.582603 0.477969 0.019141 -0.598168 -0.543497 -0.543503 0.081506 -0.075431 -0.653350 0.149329 0.159303 0.149325 0.154658 0.150654 0.162350 0.150632 0.162344 0.154661 0.312692 0.312794 0.209391 0.204427 0.204414 -0.00000 -7.98048004e-01 5.35987435e-01 -9.80596770e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0284 1.3623 -0.0025 2.4435 -84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036 5.9555 -5.8530 -0.1025 -0.9809 -0.0018 -0.0036 -29.5089 35.1869 -0.0016 -33.8166 -36.8929 -0.0030 -3.8598 7.4299 -0.0163 -0.0053 -3272.6024 -1018.0104 -295.1789 132.2098 -0.0096 -40.7460 -0.0312 0.0051 -0.0069 -758.8434 -661.2221 -202.3274 -0.0043 0.0017 -3.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1005.8952782 3.897E-9 9.421E-6 4.4318733,-4.0693584,-0.3625149,0.6925762,0.080029,-1.0738191 C01 [X(C8H14N4O1S1)] 0.8002631 0.5188376 0.1206257 0.000002408 0.000013587 0.000003514 0.000004421 -0.000008281 0.000004697 0.000013334 -0.000040004 -0.000029061 0.000010552 0.000000009 0.000001714 -0.000002416 0.000000952 0.000001426 -0.000008302 0.000001635 0.000001483 0.000008201 -0.000010140 -0.000004958 0.000001517 0.000008755 -0.000001507 0.000006614 0.000007899 0.000000099 0.000000492 -0.000007890 0.000001532 -0.000002960 -0.000006459 -0.000000749 -0.000015995 0.000003743 0.000000545 -0.000020419 0.000030570 0.000020805 0.000009327 -0.000015347 -0.000005695 0.000003391 -0.000006579 -0.000001318 0.000003527 -0.000008380 -0.000002365 0.000003163 -0.000006534 -0.000001327 -0.000001159 -0.000003351 -0.000003299 -0.000001141 -0.000002754 -0.000002839 -0.000005385 -0.000002429 -0.000003079 -0.000000780 -0.000002855 0.000001184 -0.000004614 -0.000004641 0.000000228 -0.000000887 -0.000006698 0.000000699 -0.000005678 0.000014478 0.000003295 -0.000005615 0.000015618 0.000005798 0.000000630 0.000012336 0.000003645 0.000003781 0.000011013 0.000003330 0.000003992 0.000011748 0.000002202 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2863,.0364,-.098;-1.1755,2.0473,.5368;.8216,1.0106,.2171;-.4201,-1.3156,-.3732;.9463,-1.2509,-.3872;1.544,2.1817,.5118;-2.6864,-.4579,-.0934;-1.1675,-.2905,-.0837;-3.0704,-1.8987,-.4668;-3.3031,.5031,-1.1358;-3.2471,-.1466,1.3135;-.5769,1.0183,.2504;1.5277,-.1194,-.0996;3.7534,-1.6673,-.5613;-2.7071,-2.1693,-1.4609;-4.1607,-1.9855,-.4647;-2.6678,-2.6222,.246;-4.3873,.3596,-1.1627;-2.9105,.2948,-2.1358;-3.1047,1.548,-.8958;-2.8146,-.8187,2.0611;-3.0471,.882,1.6147;-4.3308,-.2967,1.312;1.2422,2.9062,-.1381;1.2783,2.4847,1.4477;4.845,-1.6599,-.5841;3.3658,-1.9239,-1.5462;3.4049,-2.3831,.1819; Gaussian 16 GINC-HASSIO APULGAR Optimization metribuzin CONF2 octanol EM64L-G16RevC.01 78 C1[X(C8H14N4OS)] 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2863,.0364,-.098;-1.1755,2.0473,.5368;.8216,1.0106,.2171;-.4201,-1.3156,-.3732;.9463,-1.2509,-.3872;1.544,2.1817,.5118;-2.6864,-.4579,-.0934;-1.1675,-.2905,-.0837;-3.0704,-1.8987,-.4668;-3.3031,.5031,-1.1358;-3.2471,-.1466,1.3135;-.5769,1.0183,.2504;1.5277,-.1194,-.0996;3.7534,-1.6673,-.5613;-2.7071,-2.1693,-1.4609;-4.1607,-1.9855,-.4647;-2.6678,-2.6222,.246;-4.3873,.3596,-1.1627;-2.9105,.2948,-2.1358;-3.1047,1.548,-.8958;-2.8146,-.8187,2.0611;-3.0471,.882,1.6147;-4.3308,-.2967,1.312;1.2422,2.9062,-.1381;1.2783,2.4847,1.4477;4.845,-1.6599,-.5841;3.3658,-1.9239,-1.5462;3.4049,-2.3831,.1819; Optimization metribuzin 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/metribuzin/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 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1.7656 1.8263 1.2244 1.4071 1.3989 1.3696 1.368 1.3013 1.3042 1.019 1.019 1.5281 1.5371 1.5462 1.5462 1.4742 1.0925 1.0937 1.0925 1.094 1.0943 1.0903 1.0943 1.0903 1.094 1.0919 1.0891 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 6 6 12 5 4 3 3 24 8 8 8 9 9 10 4 4 7 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 8 13 24 25 25 9 10 11 10 11 11 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 3 5 5 26 27 28 27 28 28 99.9141 120.2419 118.062 121.6961 122.5974 118.9463 107.8225 107.8218 107.289 110.6429 109.4284 109.4284 108.6127 108.6118 110.1032 118.8929 121.3092 119.7979 111.7281 108.846 111.7279 108.2728 107.8779 108.2731 109.2886 110.7724 112.0043 107.9467 108.1524 108.5576 110.7722 112.0066 109.2888 108.5575 107.9463 108.1504 119.9293 127.0989 112.9717 116.1356 121.3852 122.4792 104.7558 110.9903 110.9894 109.7849 109.7856 110.391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 8 5 5 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 8 8 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 3 5 26 27 28 24 25 24 25 2 8 2 8 1 5 1 5 13 7 12 1 3 4 12 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 179.9864 -0.0087 -179.9985 61.5793 -61.5758 -57.7477 57.8002 122.2156 -122.2365 0.0074 -179.9915 -179.9545 0.0466 0.0156 -179.9894 179.9784 -0.0266 0.017 -179.9972 0.0073 179.987 -0.0078 0.021 -179.9834 -119.6183 60.3772 119.6593 -60.3452 -60.4922 179.9919 60.4757 59.6365 -59.8794 -179.3956 179.3797 59.8637 -59.6525 178.2771 59.4674 -61.8924 57.3967 -61.4131 177.2271 -61.4118 179.7785 58.4186 -59.4805 61.8808 -178.2897 61.3995 -177.2393 -57.4098 -179.7915 -58.4303 61.3992 179.9635 -0.0376 -0.0319 179.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00228 0.00324 0.00399 0.00465 0.00532 0.01018 0.01346 0.01441 0.02076 0.02359 0.02824 0.03756 0.04411 0.04517 0.04536 0.04556 0.04620 0.04673 0.04707 0.04899 0.04921 0.05105 0.05835 0.07530 0.07821 0.10669 0.11866 0.11935 0.12448 0.13051 0.13880 0.13964 0.14511 0.14660 0.14667 0.14867 0.15658 0.15996 0.16667 0.17929 0.18024 0.18186 0.19913 0.20729 0.21651 0.21879 0.22774 0.24446 0.25200 0.26969 0.26999 0.27524 0.28800 0.31765 0.32904 0.32967 0.33109 0.33326 0.33376 0.33532 0.33633 0.34007 0.34215 0.34314 0.34382 0.34544 0.34910 0.38651 0.40327 0.40657 0.43415 0.43716 0.43869 0.45164 0.52943 0.56555 0.76832 Angle between quadratic step and forces= 72.87 degrees. 1 2 0.00036008 0.00000007 0.00000004 0.00000001 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 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 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 3.33643 3.45114 2.31375 2.65912 2.64346 2.58821 2.58518 2.45905 2.46465 1.92562 1.92562 2.88770 2.90469 2.92183 2.92182 2.78592 2.06453 2.06689 2.06453 2.06739 2.06802 2.06039 2.06802 2.06039 2.06739 2.06336 2.05804 2.05804 1.74383 2.09862 2.06057 2.12400 2.13973 2.07601 1.88186 1.88185 1.87255 1.93108 1.90989 1.90989 1.89565 1.89563 1.92166 2.07507 2.11724 2.09087 1.95002 1.89972 1.95002 1.88972 1.88282 1.88972 1.90745 1.93334 1.95484 1.88403 1.88762 1.89469 1.93334 1.95488 1.90745 1.89469 1.88402 1.88758 2.09316 2.21829 1.97173 2.02695 2.11857 2.13767 1.82833 1.93715 1.93713 1.91611 1.91612 1.92669 3.14135 -0.00015 -3.14157 1.07476 -1.07470 -1.00789 1.00880 2.13307 -2.13343 0.00013 -3.14144 -3.14080 0.00081 0.00027 -3.14141 3.14122 -0.00046 0.00030 -3.14154 0.00013 3.14137 -0.00014 0.00037 -3.14130 -2.08773 1.05378 2.08845 -1.05322 -1.05579 3.14145 1.05550 1.04085 -1.04509 -3.13104 3.13077 1.04482 -1.04113 3.11152 1.03790 -1.08023 1.00176 -1.07186 3.09320 -1.07184 3.13773 1.01960 -1.03813 1.08002 -3.11174 1.07162 -3.09341 -1.00199 -3.13795 -1.01980 1.07162 3.14096 -0.00066 -0.00056 3.14102 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00003 0.00010 -0.00002 0.00004 0.00005 -0.00010 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00000 0.00003 0.00004 -0.00008 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00005 0.00023 0.00015 -0.00001 -0.00001 -0.00001 -0.00043 -0.00049 0.00023 0.00017 -0.00010 -0.00012 -0.00079 -0.00080 -0.00029 -0.00020 0.00038 0.00047 -0.00029 -0.00005 -0.00012 0.00021 0.00012 -0.00035 -0.00028 -0.00035 -0.00027 -0.00034 -0.00027 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00012 0.00012 0.00013 0.00008 0.00007 0.00006 0.00007 0.00007 0.00006 0.00009 0.00008 0.00007 0.00015 0.00015 0.00015 0.00017 0.00016 0.00016 0.00015 0.00014 0.00014 0.00062 0.00064 0.00055 0.00056 0.00003 0.00010 -0.00002 0.00004 0.00005 -0.00010 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00000 0.00003 0.00004 -0.00008 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00005 0.00023 0.00015 -0.00001 -0.00001 -0.00001 -0.00043 -0.00049 0.00023 0.00017 -0.00010 -0.00012 -0.00079 -0.00080 -0.00029 -0.00020 0.00038 0.00047 -0.00029 -0.00005 -0.00012 0.00021 0.00012 -0.00035 -0.00028 -0.00035 -0.00027 -0.00034 -0.00027 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 0.00012 0.00012 0.00013 0.00008 0.00007 0.00006 0.00007 0.00007 0.00006 0.00009 0.00008 0.00007 0.00015 0.00015 0.00015 0.00017 0.00016 0.00016 0.00015 0.00014 0.00014 0.00062 0.00064 0.00055 0.00056 3.33646 3.45124 2.31373 2.65916 2.64350 2.58812 2.58514 2.45907 2.46468 1.92564 1.92564 2.88769 2.90467 2.92184 2.92184 2.78586 2.06453 2.06689 2.06453 2.06739 2.06802 2.06039 2.06802 2.06039 2.06739 2.06335 2.05803 2.05803 1.74384 2.09855 2.06061 2.12402 2.13974 2.07600 1.88189 1.88189 1.87246 1.93109 1.90990 1.90990 1.89564 1.89564 1.92165 2.07506 2.11723 2.09089 1.95005 1.89974 1.95005 1.88970 1.88280 1.88970 1.90747 1.93336 1.95488 1.88401 1.88757 1.89467 1.93336 1.95488 1.90747 1.89467 1.88401 1.88757 2.09314 2.21833 1.97172 2.02702 2.11851 2.13766 1.82830 1.93710 1.93710 1.91615 1.91615 1.92673 3.14159 -0.00000 -3.14157 1.07475 -1.07471 -1.00831 1.00832 2.13330 -2.13326 0.00003 -3.14156 -3.14158 0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 0.00001 3.14158 -0.00001 0.00001 -3.14158 -2.08808 1.05351 2.08811 -1.05349 -1.05565 3.14159 1.05564 1.04100 -1.04495 -3.13089 3.13089 1.04494 -1.04101 3.11160 1.03798 -1.08017 1.00183 -1.07179 3.09325 -1.07175 3.13781 1.01966 -1.03798 1.08017 -3.11160 1.07179 -3.09325 -1.00183 -3.13781 -1.01966 1.07175 3.14158 -0.00002 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001341 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.841262e-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 1 1 2 3 3 3 4 4 5 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 14 14 14 13 14 12 6 12 13 5 8 13 24 25 8 9 10 11 12 15 16 17 18 19 20 21 22 23 26 27 28 1.7656 1.8263 1.2244 1.4071 1.3989 1.3696 1.368 1.3013 1.3042 1.019 1.019 1.5281 1.5371 1.5462 1.5462 1.4742 1.0925 1.0937 1.0925 1.094 1.0943 1.0903 1.0943 1.0903 1.094 1.0919 1.0891 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 12 5 4 3 3 24 8 8 8 9 9 10 4 4 7 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 2 2 3 1 1 3 1 1 1 26 26 27 1 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 12 13 13 8 13 24 25 25 9 10 11 10 11 11 7 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 8 8 3 5 5 26 27 28 27 28 28 99.9141 120.2419 118.062 121.6961 122.5974 118.9463 107.8225 107.8218 107.289 110.6429 109.4284 109.4284 108.6127 108.6118 110.1032 118.8929 121.3092 119.7979 111.7281 108.846 111.7279 108.2728 107.8779 108.2731 109.2886 110.7724 112.0043 107.9467 108.1524 108.5576 110.7722 112.0066 109.2888 108.5575 107.9463 108.1504 119.9293 127.0989 112.9717 116.1356 121.3852 122.4792 104.7558 110.9903 110.9894 109.7849 109.7856 110.391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 12 12 13 13 6 6 13 13 6 6 12 12 8 5 5 4 4 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 13 13 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 5 8 8 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 3 5 26 27 28 24 25 24 25 2 8 2 8 1 5 1 5 13 7 12 1 3 4 12 4 12 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 179.9864 -0.0087 -179.9985 61.5793 -61.5758 -57.7477 57.8002 122.2156 -122.2365 0.0074 -179.9915 -179.9545 0.0466 0.0156 180.0106 -180.0216 -0.0266 0.017 -179.9972 0.0073 179.987 -0.0078 0.021 -179.9834 -119.6183 60.3772 119.6593 -60.3452 -60.4922 179.9919 60.4757 59.6365 -59.8794 -179.3956 179.3797 59.8637 -59.6525 178.2771 59.4674 -61.8924 57.3967 -61.4131 177.2271 -61.4118 179.7785 58.4186 -59.4805 61.8808 -178.2897 61.3995 -177.2393 -57.4098 -179.7915 -58.4303 61.3992 179.9635 -0.0376 -0.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 57 57 1052.2806808209 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 -0.0281881624 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.934997 0.000000 2.668979 2.272662 0.000000 3.954938 3.564754 2.702148 0.000000 2.686391 4.029109 2.344223 1.368020 0.000000 2.830206 2.722841 1.407146 4.107535 3.598376 0.000000 5.993169 2.992641 3.815614 2.439260 3.729847 5.022902 0.000000 4.465876 2.418693 2.395808 1.301276 2.341553 3.717300 1.528104 0.000000 6.654967 4.490905 4.907045 2.715264 4.069361 6.236908 1.537097 2.520696 0.000000 6.687005 3.115910 4.370474 3.493020 4.657757 5.387611 1.546167 2.509491 2.504073 0.000000 6.686685 3.115803 4.369858 3.493309 4.657959 5.386831 1.546159 2.509484 2.504053 2.534682 0.000000 4.001229 1.224383 1.398858 2.420852 2.806413 2.433030 2.597598 1.474243 3.903934 3.101520 3.101223 0.000000 1.765561 3.522277 1.369622 2.302088 1.304238 2.381007 4.227653 2.700673 4.943960 4.979767 4.979555 2.417842 0.000000 1.826264 6.268725 4.046282 4.192510 2.843121 4.565913 6.569040 5.132151 6.828348 7.405059 7.404994 5.159653 2.750042 0.000000 6.530210 4.910828 5.037761 2.672470 3.917044 6.394844 2.190793 2.792303 1.092501 2.757363 3.475684 4.198478 4.897788 6.542061 0.000000 7.725348 5.116456 5.853621 3.801187 5.160130 7.131778 2.155249 3.460841 1.093750 2.716476 2.716322 4.730567 5.997763 7.921050 1.771768 0.000000 6.529762 4.910729 5.037232 2.672514 3.916977 6.394243 2.190791 2.792171 1.092502 3.475702 2.757469 4.198219 4.897431 6.541762 1.766334 1.771772 0.000000 7.753944 4.006597 5.427763 4.378193 5.625202 6.426851 2.169105 3.457471 2.705248 1.094014 2.772767 4.117105 6.028872 8.410778 3.050853 2.457266 3.719165 0.000000 6.528409 3.636515 4.469535 3.449971 4.507946 5.514729 2.188245 2.755298 2.760902 1.094347 3.493739 3.415132 4.900532 7.122903 2.562983 3.091203 3.773662 1.769823 0.000000 6.615641 2.454288 4.116168 3.959856 4.950072 4.898237 2.200606 2.791452 3.473459 1.090310 2.788095 2.825641 4.987302 7.581746 3.781027 3.713098 4.345707 1.768862 1.773653 0.000000 6.528018 3.636542 4.468692 3.450546 4.508415 5.513633 2.188236 2.755393 2.760763 3.493741 1.094348 3.414847 4.900324 7.122917 3.773617 3.090809 2.562959 3.775562 4.343196 3.798577 0.000000 6.615181 2.454110 4.115391 3.960036 4.950160 4.897253 2.200628 2.791385 3.473466 2.788220 1.090311 2.825229 4.986969 7.581552 4.345720 3.713047 3.781071 3.127782 3.798625 2.597977 1.773655 0.000000 7.753674 4.006397 5.427225 4.378480 5.625418 6.426125 2.169099 3.457469 2.705333 2.772663 1.094014 4.116821 6.028703 8.410772 3.719157 2.457203 3.051195 2.560906 3.775539 3.127459 1.769820 1.768841 0.000000 3.523592 2.652982 1.973865 4.543347 4.175054 1.018996 5.172324 4.003538 6.464743 5.237365 5.619676 2.650273 3.039288 5.234628 6.565602 7.295664 6.782184 6.263126 5.296677 4.616714 5.930392 5.056438 6.589341 0.000000 3.523610 2.653702 1.973855 4.543443 4.175218 1.018993 5.172323 4.003635 6.464563 5.620579 5.236537 2.650605 3.039397 5.234622 6.782589 7.295436 6.564771 6.590166 5.931570 5.057690 5.295402 4.615800 6.262308 1.641303 0.000000 2.354404 7.158598 4.895061 5.280578 3.925034 5.182272 7.642491 6.186782 7.919859 8.448383 8.448251 6.104570 3.689515 1.091882 7.619832 9.012358 7.619482 9.468340 8.147165 8.578199 8.147066 8.577931 9.468269 5.833377 5.833334 0.000000 2.438485 6.382153 4.265384 4.009919 2.765903 4.940658 6.394476 5.035696 6.526167 7.108701 7.420743 5.237246 2.954243 1.089067 6.078450 7.604072 6.332764 8.091532 6.682969 7.371860 7.241017 7.680460 8.369864 5.460907 5.723374 1.784178 0.000000 2.438475 6.382301 4.265222 4.009808 2.765953 4.940552 6.394249 5.035562 6.525742 7.420544 7.108575 5.237240 2.954199 1.089069 6.332521 7.603603 6.077752 8.369569 7.240653 7.680490 6.682956 7.371718 8.091427 5.723263 5.460804 1.784188 1.788477 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3325,.0549,-.0001;1.1397,2.1413,.0008;-.8626,1.0663,-.0003;.3686,-1.339,.0003;-.9978,-1.274,.0004;-1.5798,2.277,-.0004;2.6395,-.4484,-.0001;1.121,-.2773,.0001;3.0169,-1.9384,-.0007;3.2314,.2102,1.2674;3.2311,.211,-1.2673;.5362,1.076,.0003;-1.5741,-.104,.0001;-3.8075,-1.7085,0;2.6318,-2.4535,.8824;4.1071,-2.0267,-.001;2.6313,-2.453,-.8839;4.315,.0597,1.2804;2.8168,-.246,2.1715;3.037,1.2826,1.2993;2.8164,-.2448,-2.1717;3.0366,1.2834,-1.2987;4.3147,.0607,-1.2806;-1.2936,2.8091,.8202;-1.2936,2.8089,-.8211;-4.8994,-1.7024,-.0001;-3.4418,-2.211,.8944;-3.4416,-2.2112,-.8941; 1.2151247 0.3841887 0.3133646 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= 400 RedAO= T EigKep= 3.28D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 411 411 411 411 411 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1005.89527821088 -1005.89527821 1 1.002746120934e+03 -4.467273926083e+03 1.406377289718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605674675 LenY= 6605502838 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=3251811936. 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= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 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= 2.25D-14 1.15D-09 XBig12= 2.17D+02 8.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.25D-14 1.15D-09 XBig12= 6.14D+01 2.28D+00. 84 vectors produced by pass 2 Test12= 2.25D-14 1.15D-09 XBig12= 5.18D-01 1.23D-01. 84 vectors produced by pass 3 Test12= 2.25D-14 1.15D-09 XBig12= 2.45D-03 5.53D-03. 84 vectors produced by pass 4 Test12= 2.25D-14 1.15D-09 XBig12= 6.02D-06 2.61D-04. 71 vectors produced by pass 5 Test12= 2.25D-14 1.15D-09 XBig12= 8.63D-09 1.01D-05. 27 vectors produced by pass 6 Test12= 2.25D-14 1.15D-09 XBig12= 1.16D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 2.25D-14 1.15D-09 XBig12= 1.62D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 521 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.257 18.813 213.063 0.009 -0.001 142.759 283.427 22.901 249.930 0.012 -0.001 159.942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29267.800S 2022-09-10T22:38:15.000 -88.87591 -19.12188 -14.42550 -14.36199 -14.36045 -14.34643 -10.30583 -10.29665 -10.23297 -10.19529 -10.19508 -10.15335 -10.15335 -10.15011 -7.96153 -5.92557 -5.92111 -5.91575 -1.09579 -1.04182 -1.00708 -0.88445 -0.84854 -0.81796 -0.78398 -0.70925 -0.69103 -0.68384 -0.67603 -0.63329 -0.58285 -0.57956 -0.54572 -0.53576 -0.47882 -0.46938 -0.46661 -0.45856 -0.43655 -0.43137 -0.42677 -0.40535 -0.40467 -0.38468 -0.38415 -0.37129 -0.36209 -0.35632 -0.35298 -0.34528 -0.33030 -0.32639 -0.30780 -0.28867 -0.28209 -0.25823 -0.24585 -0.07117 -0.02861 -0.00204 0.00351 0.01297 0.02514 0.03102 0.03449 0.04414 0.04737 0.04766 0.05693 0.06052 0.06252 0.06455 0.06521 0.07254 0.08321 0.08549 0.08707 0.09589 0.09611 0.09896 0.10512 0.10790 0.11120 0.11496 0.11930 0.12620 0.13344 0.13740 0.14019 0.14030 0.14601 0.15094 0.16248 0.16453 0.17267 0.18364 0.18480 0.18704 0.18849 0.19673 0.20298 0.20378 0.20499 0.20862 0.21644 0.22402 0.22612 0.22622 0.22942 0.23693 0.24124 0.24299 0.25012 0.25678 0.26153 0.26206 0.26275 0.26759 0.27033 0.27326 0.27708 0.28827 0.29451 0.30256 0.30707 0.31094 0.31694 0.32067 0.32686 0.32882 0.33328 0.33864 0.33895 0.34558 0.34703 0.36598 0.37139 0.38405 0.38866 0.40283 0.40771 0.41559 0.42609 0.44709 0.45008 0.45764 0.47014 0.47186 0.49130 0.52030 0.52293 0.53444 0.53774 0.54922 0.55632 0.56149 0.56762 0.58274 0.59832 0.60725 0.61812 0.62689 0.62731 0.63848 0.64166 0.64224 0.64609 0.65257 0.67423 0.68208 0.69169 0.69535 0.70957 0.72055 0.72420 0.72989 0.74126 0.75487 0.75839 0.76678 0.77735 0.78062 0.78417 0.78830 0.79504 0.80792 0.82818 0.82883 0.83932 0.85567 0.86029 0.88151 0.88620 0.90482 0.91318 0.92704 0.94069 0.94160 0.95534 0.96880 0.97322 0.98292 0.99787 1.01383 1.03381 1.05277 1.08912 1.09882 1.11496 1.12122 1.13837 1.14080 1.14747 1.17678 1.19449 1.19645 1.21043 1.23303 1.24755 1.26008 1.27156 1.30586 1.31148 1.34571 1.35114 1.38158 1.41388 1.43064 1.43852 1.45000 1.46860 1.47215 1.47526 1.49241 1.52552 1.52892 1.54109 1.54546 1.55580 1.55731 1.56523 1.58447 1.59145 1.61106 1.61701 1.62659 1.63849 1.64798 1.64871 1.66788 1.67327 1.67538 1.67992 1.70426 1.71361 1.75096 1.75450 1.76346 1.77079 1.78011 1.79085 1.80758 1.81497 1.82541 1.83864 1.85257 1.85710 1.87483 1.88830 1.90138 1.92750 1.98646 1.99451 2.01320 2.01596 2.02795 2.04111 2.05357 2.05825 2.06247 2.09554 2.10655 2.12267 2.15478 2.18301 2.19833 2.21392 2.21790 2.22598 2.23565 2.28552 2.29692 2.34653 2.36953 2.42164 2.42230 2.45099 2.45904 2.46724 2.49152 2.49866 2.50836 2.51781 2.52840 2.53027 2.53305 2.54728 2.55089 2.55839 2.55987 2.57782 2.58887 2.59967 2.63320 2.64236 2.64942 2.66201 2.66678 2.68252 2.70638 2.71214 2.73297 2.75788 2.77329 2.78244 2.80458 2.82986 2.83657 2.84501 2.86768 2.89534 2.91266 2.93831 2.95413 2.97453 3.00078 3.01674 3.01889 3.05743 3.07153 3.08378 3.14214 3.18286 3.20212 3.21579 3.26007 3.31746 3.32821 3.34173 3.42917 3.48338 3.53208 3.63025 3.67723 3.73519 3.76166 3.77915 3.79318 3.81908 3.81919 3.83640 3.85243 3.86561 3.86817 3.88661 3.99687 4.02896 4.03124 4.09175 4.26632 4.27870 4.28334 4.34051 4.46445 4.56338 4.67599 4.91652 5.06172 5.18677 5.29457 5.57604 5.79145 7.98263 17.29552 17.47085 17.51578 23.75977 23.80669 23.87143 23.91072 23.91913 23.97794 23.98862 24.00463 35.45481 35.51820 35.59438 35.63714 50.04083 189.15795 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.043957 -0.394359 0.264619 0.146786 -0.192127 -0.582603 0.477969 0.019141 -0.598167 -0.543497 -0.543503 0.081506 -0.075431 -0.653349 0.149329 0.159303 0.149325 0.154658 0.150654 0.162350 0.150632 0.162344 0.154661 0.312692 0.312794 0.209391 0.204427 0.204414 -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 S O N N N N C C C C C C C C -0.043957 -0.394359 0.264619 0.146786 -0.192127 0.042883 0.477969 0.019141 -0.140211 -0.075835 -0.075866 0.081506 -0.075431 -0.035117 0.00000 -7.98047265e-01 5.35988840e-01 -9.80317526e-04 2.72256843e+02 1.88133916e+01 2.13062948e+02 8.50409380e-03 -1.15502713e-03 1.42759438e+02 -14.8229 -0.0022 -0.0018 -0.0010 12.8756 13.3195 50.2569 60.5590 91.0642 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 50.2350 60.3036 91.0600 128.0976 149.3523 187.1412 196.4694 204.3133 215.3062 244.6587 257.5415 260.8420 265.9752 301.8932 321.2360 327.3206 372.8055 378.3967 425.0681 435.0898 449.4861 520.5465 543.8008 595.3080 658.1481 665.0844 678.8938 697.6288 805.9157 821.0051 921.1889 940.0710 950.4109 974.5794 977.5816 987.8930 998.4814 1016.3973 1048.4837 1050.2972 1088.8246 1210.2219 1218.4543 1232.7408 1253.0608 1320.5445 1345.8029 1355.9297 1377.3879 1398.5117 1401.7485 1424.9965 1446.7351 1461.9124 1474.2665 1477.3402 1481.2282 1482.8580 1493.8049 1495.1725 1512.3314 1555.7254 1668.4824 1686.7695 3023.3932 3024.3505 3031.6378 3053.4451 3082.9320 3083.8151 3094.2642 3102.2173 3120.7479 3123.2327 3142.0768 3155.3878 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Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14N4OS)] 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2863,.0364,-.098;-1.1755,2.0473,.5368;.8216,1.0106,.2171;-.4201,-1.3156,-.3732;.9463,-1.2509,-.3872;1.544,2.1817,.5118;-2.6864,-.4579,-.0934;-1.1675,-.2905,-.0837;-3.0704,-1.8987,-.4668;-3.3031,.5031,-1.1358;-3.2471,-.1466,1.3135;-.5769,1.0183,.2504;1.5277,-.1194,-.0996;3.7534,-1.6673,-.5613;-2.7071,-2.1693,-1.4609;-4.1607,-1.9855,-.4647;-2.6678,-2.6222,.246;-4.3873,.3596,-1.1627;-2.9105,.2948,-2.1358;-3.1047,1.548,-.8958;-2.8146,-.8187,2.0611;-3.0471,.882,1.6147;-4.3308,-.2967,1.312;1.2422,2.9062,-.1381;1.2783,2.4847,1.4477;4.845,-1.6599,-.5841;3.3658,-1.9239,-1.5462;3.4049,-2.3831,.1819; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/me #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 metribuzin 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 57 57 1052.2806808209 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 -0.0281881624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.934997 0.000000 2.668979 2.272662 0.000000 3.954938 3.564754 2.702148 0.000000 2.686391 4.029109 2.344223 1.368020 0.000000 2.830206 2.722841 1.407146 4.107535 3.598376 0.000000 5.993169 2.992641 3.815614 2.439260 3.729847 5.022902 0.000000 4.465876 2.418693 2.395808 1.301276 2.341553 3.717300 1.528104 0.000000 6.654967 4.490905 4.907045 2.715264 4.069361 6.236908 1.537097 2.520696 0.000000 6.687005 3.115910 4.370474 3.493020 4.657757 5.387611 1.546167 2.509491 2.504073 0.000000 6.686685 3.115803 4.369858 3.493309 4.657959 5.386831 1.546159 2.509484 2.504053 2.534682 0.000000 4.001229 1.224383 1.398858 2.420852 2.806413 2.433030 2.597598 1.474243 3.903934 3.101520 3.101223 0.000000 1.765561 3.522277 1.369622 2.302088 1.304238 2.381007 4.227653 2.700673 4.943960 4.979767 4.979555 2.417842 0.000000 1.826264 6.268725 4.046282 4.192510 2.843121 4.565913 6.569040 5.132151 6.828348 7.405059 7.404994 5.159653 2.750042 0.000000 6.530210 4.910828 5.037761 2.672470 3.917044 6.394844 2.190793 2.792303 1.092501 2.757363 3.475684 4.198478 4.897788 6.542061 0.000000 7.725348 5.116456 5.853621 3.801187 5.160130 7.131778 2.155249 3.460841 1.093750 2.716476 2.716322 4.730567 5.997763 7.921050 1.771768 0.000000 6.529762 4.910729 5.037232 2.672514 3.916977 6.394243 2.190791 2.792171 1.092502 3.475702 2.757469 4.198219 4.897431 6.541762 1.766334 1.771772 0.000000 7.753944 4.006597 5.427763 4.378193 5.625202 6.426851 2.169105 3.457471 2.705248 1.094014 2.772767 4.117105 6.028872 8.410778 3.050853 2.457266 3.719165 0.000000 6.528409 3.636515 4.469535 3.449971 4.507946 5.514729 2.188245 2.755298 2.760902 1.094347 3.493739 3.415132 4.900532 7.122903 2.562983 3.091203 3.773662 1.769823 0.000000 6.615641 2.454288 4.116168 3.959856 4.950072 4.898237 2.200606 2.791452 3.473459 1.090310 2.788095 2.825641 4.987302 7.581746 3.781027 3.713098 4.345707 1.768862 1.773653 0.000000 6.528018 3.636542 4.468692 3.450546 4.508415 5.513633 2.188236 2.755393 2.760763 3.493741 1.094348 3.414847 4.900324 7.122917 3.773617 3.090809 2.562959 3.775562 4.343196 3.798577 0.000000 6.615181 2.454110 4.115391 3.960036 4.950160 4.897253 2.200628 2.791385 3.473466 2.788220 1.090311 2.825229 4.986969 7.581552 4.345720 3.713047 3.781071 3.127782 3.798625 2.597977 1.773655 0.000000 7.753674 4.006397 5.427225 4.378480 5.625418 6.426125 2.169099 3.457469 2.705333 2.772663 1.094014 4.116821 6.028703 8.410772 3.719157 2.457203 3.051195 2.560906 3.775539 3.127459 1.769820 1.768841 0.000000 3.523592 2.652982 1.973865 4.543347 4.175054 1.018996 5.172324 4.003538 6.464743 5.237365 5.619676 2.650273 3.039288 5.234628 6.565602 7.295664 6.782184 6.263126 5.296677 4.616714 5.930392 5.056438 6.589341 0.000000 3.523610 2.653702 1.973855 4.543443 4.175218 1.018993 5.172323 4.003635 6.464563 5.620579 5.236537 2.650605 3.039397 5.234622 6.782589 7.295436 6.564771 6.590166 5.931570 5.057690 5.295402 4.615800 6.262308 1.641303 0.000000 2.354404 7.158598 4.895061 5.280578 3.925034 5.182272 7.642491 6.186782 7.919859 8.448383 8.448251 6.104570 3.689515 1.091882 7.619832 9.012358 7.619482 9.468340 8.147165 8.578199 8.147066 8.577931 9.468269 5.833377 5.833334 0.000000 2.438485 6.382153 4.265384 4.009919 2.765903 4.940658 6.394476 5.035696 6.526167 7.108701 7.420743 5.237246 2.954243 1.089067 6.078450 7.604072 6.332764 8.091532 6.682969 7.371860 7.241017 7.680460 8.369864 5.460907 5.723374 1.784178 0.000000 2.438475 6.382301 4.265222 4.009808 2.765953 4.940552 6.394249 5.035562 6.525742 7.420544 7.108575 5.237240 2.954199 1.089069 6.332521 7.603603 6.077752 8.369569 7.240653 7.680490 6.682956 7.371718 8.091427 5.723263 5.460804 1.784188 1.788477 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3325,.0549,-.0001;1.1397,2.1413,.0008;-.8626,1.0663,-.0003;.3686,-1.339,.0003;-.9978,-1.274,.0004;-1.5798,2.277,-.0004;2.6395,-.4484,-.0001;1.121,-.2773,.0001;3.0169,-1.9384,-.0007;3.2314,.2102,1.2674;3.2311,.211,-1.2673;.5362,1.076,.0003;-1.5741,-.104,.0001;-3.8075,-1.7085,0;2.6318,-2.4535,.8824;4.1071,-2.0267,-.001;2.6313,-2.453,-.8839;4.315,.0597,1.2804;2.8168,-.246,2.1715;3.037,1.2826,1.2993;2.8164,-.2448,-2.1717;3.0366,1.2834,-1.2987;4.3147,.0607,-1.2806;-1.2936,2.8091,.8202;-1.2936,2.8089,-.8211;-4.8994,-1.7024,-.0001;-3.4418,-2.211,.8944;-3.4416,-2.2112,-.8941; 1.2151247 0.3841887 0.3133646 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= 400 RedAO= T EigKep= 3.28D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1005.89527821100 -1005.89527821 1 1.002746121954e+03 -4.467273926000e+03 1.406377288615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605674675 LenY= 6605502838 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. PT528.700S 2022-09-10T22:38:51.000 -88.87591 -19.12188 -14.42550 -14.36199 -14.36045 -14.34643 -10.30583 -10.29665 -10.23297 -10.19529 -10.19508 -10.15335 -10.15335 -10.15011 -7.96153 -5.92557 -5.92111 -5.91575 -1.09579 -1.04182 -1.00708 -0.88445 -0.84854 -0.81796 -0.78398 -0.70925 -0.69103 -0.68384 -0.67603 -0.63329 -0.58285 -0.57956 -0.54572 -0.53576 -0.47882 -0.46938 -0.46661 -0.45856 -0.43655 -0.43137 -0.42677 -0.40535 -0.40467 -0.38468 -0.38415 -0.37129 -0.36209 -0.35632 -0.35298 -0.34528 -0.33030 -0.32639 -0.30780 -0.28867 -0.28209 -0.25823 -0.24585 -0.07117 -0.02861 -0.00204 0.00351 0.01297 0.02514 0.03102 0.03449 0.04414 0.04737 0.04766 0.05693 0.06052 0.06252 0.06455 0.06521 0.07254 0.08321 0.08549 0.08707 0.09589 0.09611 0.09896 0.10512 0.10790 0.11120 0.11496 0.11930 0.12620 0.13344 0.13740 0.14019 0.14030 0.14601 0.15094 0.16248 0.16453 0.17267 0.18364 0.18480 0.18704 0.18849 0.19673 0.20298 0.20378 0.20499 0.20862 0.21644 0.22402 0.22612 0.22622 0.22942 0.23693 0.24124 0.24299 0.25012 0.25678 0.26153 0.26206 0.26275 0.26759 0.27033 0.27326 0.27708 0.28827 0.29451 0.30256 0.30707 0.31094 0.31694 0.32067 0.32686 0.32882 0.33328 0.33864 0.33895 0.34558 0.34703 0.36598 0.37139 0.38405 0.38866 0.40283 0.40771 0.41559 0.42609 0.44709 0.45008 0.45764 0.47014 0.47186 0.49130 0.52030 0.52293 0.53444 0.53774 0.54922 0.55632 0.56149 0.56762 0.58274 0.59832 0.60725 0.61812 0.62689 0.62731 0.63848 0.64166 0.64224 0.64609 0.65257 0.67423 0.68208 0.69169 0.69535 0.70957 0.72055 0.72420 0.72989 0.74126 0.75487 0.75839 0.76678 0.77735 0.78062 0.78417 0.78830 0.79504 0.80792 0.82818 0.82883 0.83932 0.85567 0.86029 0.88151 0.88620 0.90482 0.91318 0.92704 0.94069 0.94160 0.95534 0.96880 0.97322 0.98292 0.99787 1.01383 1.03381 1.05277 1.08912 1.09882 1.11496 1.12122 1.13837 1.14080 1.14747 1.17678 1.19449 1.19645 1.21043 1.23303 1.24755 1.26008 1.27156 1.30586 1.31148 1.34571 1.35114 1.38158 1.41388 1.43064 1.43852 1.45000 1.46860 1.47215 1.47526 1.49241 1.52552 1.52892 1.54109 1.54546 1.55580 1.55731 1.56523 1.58447 1.59145 1.61106 1.61701 1.62659 1.63849 1.64798 1.64871 1.66788 1.67327 1.67538 1.67992 1.70426 1.71361 1.75096 1.75450 1.76346 1.77079 1.78011 1.79085 1.80758 1.81497 1.82541 1.83864 1.85257 1.85710 1.87483 1.88830 1.90138 1.92750 1.98646 1.99451 2.01320 2.01596 2.02795 2.04111 2.05357 2.05825 2.06247 2.09554 2.10655 2.12267 2.15478 2.18301 2.19833 2.21392 2.21790 2.22598 2.23565 2.28552 2.29692 2.34653 2.36953 2.42164 2.42230 2.45099 2.45904 2.46724 2.49152 2.49866 2.50836 2.51781 2.52840 2.53027 2.53305 2.54728 2.55089 2.55839 2.55987 2.57782 2.58887 2.59967 2.63320 2.64236 2.64942 2.66201 2.66678 2.68252 2.70638 2.71214 2.73297 2.75788 2.77329 2.78244 2.80458 2.82986 2.83657 2.84501 2.86768 2.89534 2.91266 2.93831 2.95413 2.97453 3.00078 3.01674 3.01889 3.05744 3.07153 3.08378 3.14214 3.18286 3.20212 3.21579 3.26007 3.31746 3.32821 3.34173 3.42917 3.48338 3.53208 3.63025 3.67723 3.73519 3.76166 3.77915 3.79318 3.81908 3.81919 3.83640 3.85243 3.86561 3.86817 3.88661 3.99687 4.02896 4.03124 4.09175 4.26632 4.27870 4.28334 4.34051 4.46445 4.56338 4.67599 4.91652 5.06172 5.18677 5.29457 5.57604 5.79145 7.98263 17.29552 17.47085 17.51578 23.75977 23.80669 23.87143 23.91072 23.91913 23.97794 23.98862 24.00463 35.45481 35.51820 35.59438 35.63714 50.04083 189.15795 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.043957 -0.394359 0.264619 0.146787 -0.192127 -0.582603 0.477969 0.019141 -0.598167 -0.543497 -0.543503 0.081506 -0.075431 -0.653350 0.149329 0.159303 0.149325 0.154658 0.150654 0.162350 0.150632 0.162344 0.154661 0.312692 0.312794 0.209391 0.204427 0.204414 -0.00000 -2.0284 1.3623 -0.0025 2.4435 -84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036 5.9555 -5.8530 -0.1025 -0.9809 -0.0018 -0.0036 -29.5088 35.1869 -0.0016 -33.8167 -36.8929 -0.0030 -3.8598 7.4299 -0.0163 -0.0053 -3272.6024 -1018.0104 -295.1789 132.2098 -0.0096 -40.7460 -0.0312 0.0051 -0.0069 -758.8434 -661.2221 -202.3274 -0.0043 0.0017 -3.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Wavefunction metribuzin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1005.8952782 RMSD=5.165e-09 Dipole=0.8002641,0.5188359,0.1206251 Quadrupole=4.4318699,-4.0693572,-0.3625127,0.6925784,0.0800293,-1.0738192 PG=C01 [X(C8H14N4O1S1)] 0 3.2863471351 0.0363878013 -0.0980000202 0 -1.1754518704 2.0472591867 0.5367796861 0 0.8215856161 1.0106244595 0.2170575941 0 -0.4201202866 -1.3156197546 -0.3731591038 0 0.9462975132 -1.250938012 -0.3872303541 0 1.5439545166 2.1816770898 0.511809146 0 -2.6864010703 -0.4579059165 -0.0933627408 0 -1.1675272597 -0.2904807949 -0.0836918971 0 -3.0703950954 -1.8986639495 -0.4667703587 0 -3.3031239119 0.5031271648 -1.1358128486 0 -3.2470929431 -0.1466392754 1.3135295155 0 -0.5768544233 1.0182995591 0.2503608914 0 1.5276775824 -0.1194456697 -0.0995512804 0 3.7533767569 -1.667273906 -0.5613134896 0 -2.7070600289 -2.1693404954 -1.4608929543 0 -4.1606870238 -1.9855413288 -0.464725503 0 -2.6677696561 -2.6221803181 0.2459546691 0 -4.3873458423 0.3595789903 -1.1627187863 0 -2.9104765052 0.2947963103 -2.1358235128 0 -3.1046718668 1.5480218755 -0.8958405809 0 -2.8146405378 -0.8187354083 2.0611058062 0 -3.0470863126 0.881999874 1.6146542028 0 -4.3307623532 -0.2967207105 1.3120148908 0 1.24221066 2.9061600358 -0.13813566 0 1.2783080804 2.484720249 1.4477274568 0 4.8449966791 -1.6599489424 -0.5840795023 0 3.3658313558 -1.9238537167 -1.546220854 0 3.4049382591 -2.38307039 0.1818531914 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14N4OS)] 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2863,.0364,-.098;-1.1755,2.0473,.5368;.8216,1.0106,.2171;-.4201,-1.3156,-.3732;.9463,-1.2509,-.3872;1.544,2.1817,.5118;-2.6864,-.4579,-.0934;-1.1675,-.2905,-.0837;-3.0704,-1.8987,-.4668;-3.3031,.5031,-1.1358;-3.2471,-.1466,1.3135;-.5769,1.0183,.2504;1.5277,-.1194,-.0996;3.7534,-1.6673,-.5613;-2.7071,-2.1693,-1.4609;-4.1607,-1.9855,-.4647;-2.6678,-2.6222,.246;-4.3873,.3596,-1.1627;-2.9105,.2948,-2.1358;-3.1047,1.548,-.8958;-2.8146,-.8187,2.0611;-3.0471,.882,1.6147;-4.3308,-.2967,1.312;1.2422,2.9062,-.1381;1.2783,2.4847,1.4477;4.845,-1.6599,-.5841;3.3658,-1.9239,-1.5462;3.4049,-2.3831,.1819; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/me #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 metribuzin 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 57 57 1052.2806808209 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 -0.0281881624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.934997 0.000000 2.668979 2.272662 0.000000 3.954938 3.564754 2.702148 0.000000 2.686391 4.029109 2.344223 1.368020 0.000000 2.830206 2.722841 1.407146 4.107535 3.598376 0.000000 5.993169 2.992641 3.815614 2.439260 3.729847 5.022902 0.000000 4.465876 2.418693 2.395808 1.301276 2.341553 3.717300 1.528104 0.000000 6.654967 4.490905 4.907045 2.715264 4.069361 6.236908 1.537097 2.520696 0.000000 6.687005 3.115910 4.370474 3.493020 4.657757 5.387611 1.546167 2.509491 2.504073 0.000000 6.686685 3.115803 4.369858 3.493309 4.657959 5.386831 1.546159 2.509484 2.504053 2.534682 0.000000 4.001229 1.224383 1.398858 2.420852 2.806413 2.433030 2.597598 1.474243 3.903934 3.101520 3.101223 0.000000 1.765561 3.522277 1.369622 2.302088 1.304238 2.381007 4.227653 2.700673 4.943960 4.979767 4.979555 2.417842 0.000000 1.826264 6.268725 4.046282 4.192510 2.843121 4.565913 6.569040 5.132151 6.828348 7.405059 7.404994 5.159653 2.750042 0.000000 6.530210 4.910828 5.037761 2.672470 3.917044 6.394844 2.190793 2.792303 1.092501 2.757363 3.475684 4.198478 4.897788 6.542061 0.000000 7.725348 5.116456 5.853621 3.801187 5.160130 7.131778 2.155249 3.460841 1.093750 2.716476 2.716322 4.730567 5.997763 7.921050 1.771768 0.000000 6.529762 4.910729 5.037232 2.672514 3.916977 6.394243 2.190791 2.792171 1.092502 3.475702 2.757469 4.198219 4.897431 6.541762 1.766334 1.771772 0.000000 7.753944 4.006597 5.427763 4.378193 5.625202 6.426851 2.169105 3.457471 2.705248 1.094014 2.772767 4.117105 6.028872 8.410778 3.050853 2.457266 3.719165 0.000000 6.528409 3.636515 4.469535 3.449971 4.507946 5.514729 2.188245 2.755298 2.760902 1.094347 3.493739 3.415132 4.900532 7.122903 2.562983 3.091203 3.773662 1.769823 0.000000 6.615641 2.454288 4.116168 3.959856 4.950072 4.898237 2.200606 2.791452 3.473459 1.090310 2.788095 2.825641 4.987302 7.581746 3.781027 3.713098 4.345707 1.768862 1.773653 0.000000 6.528018 3.636542 4.468692 3.450546 4.508415 5.513633 2.188236 2.755393 2.760763 3.493741 1.094348 3.414847 4.900324 7.122917 3.773617 3.090809 2.562959 3.775562 4.343196 3.798577 0.000000 6.615181 2.454110 4.115391 3.960036 4.950160 4.897253 2.200628 2.791385 3.473466 2.788220 1.090311 2.825229 4.986969 7.581552 4.345720 3.713047 3.781071 3.127782 3.798625 2.597977 1.773655 0.000000 7.753674 4.006397 5.427225 4.378480 5.625418 6.426125 2.169099 3.457469 2.705333 2.772663 1.094014 4.116821 6.028703 8.410772 3.719157 2.457203 3.051195 2.560906 3.775539 3.127459 1.769820 1.768841 0.000000 3.523592 2.652982 1.973865 4.543347 4.175054 1.018996 5.172324 4.003538 6.464743 5.237365 5.619676 2.650273 3.039288 5.234628 6.565602 7.295664 6.782184 6.263126 5.296677 4.616714 5.930392 5.056438 6.589341 0.000000 3.523610 2.653702 1.973855 4.543443 4.175218 1.018993 5.172323 4.003635 6.464563 5.620579 5.236537 2.650605 3.039397 5.234622 6.782589 7.295436 6.564771 6.590166 5.931570 5.057690 5.295402 4.615800 6.262308 1.641303 0.000000 2.354404 7.158598 4.895061 5.280578 3.925034 5.182272 7.642491 6.186782 7.919859 8.448383 8.448251 6.104570 3.689515 1.091882 7.619832 9.012358 7.619482 9.468340 8.147165 8.578199 8.147066 8.577931 9.468269 5.833377 5.833334 0.000000 2.438485 6.382153 4.265384 4.009919 2.765903 4.940658 6.394476 5.035696 6.526167 7.108701 7.420743 5.237246 2.954243 1.089067 6.078450 7.604072 6.332764 8.091532 6.682969 7.371860 7.241017 7.680460 8.369864 5.460907 5.723374 1.784178 0.000000 2.438475 6.382301 4.265222 4.009808 2.765953 4.940552 6.394249 5.035562 6.525742 7.420544 7.108575 5.237240 2.954199 1.089069 6.332521 7.603603 6.077752 8.369569 7.240653 7.680490 6.682956 7.371718 8.091427 5.723263 5.460804 1.784188 1.788477 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3325,.0549,-.0001;1.1397,2.1413,.0008;-.8626,1.0663,-.0003;.3686,-1.339,.0003;-.9978,-1.274,.0004;-1.5798,2.277,-.0004;2.6395,-.4484,-.0001;1.121,-.2773,.0001;3.0169,-1.9384,-.0007;3.2314,.2102,1.2674;3.2311,.211,-1.2673;.5362,1.076,.0003;-1.5741,-.104,.0001;-3.8075,-1.7085,0;2.6318,-2.4535,.8824;4.1071,-2.0267,-.001;2.6313,-2.453,-.8839;4.315,.0597,1.2804;2.8168,-.246,2.1715;3.037,1.2826,1.2993;2.8164,-.2448,-2.1717;3.0366,1.2834,-1.2987;4.3147,.0607,-1.2806;-1.2936,2.8091,.8202;-1.2936,2.8089,-.8211;-4.8994,-1.7024,-.0001;-3.4418,-2.211,.8944;-3.4416,-2.2112,-.8941; 1.2151247 0.3841887 0.3133646 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= 400 RedAO= T EigKep= 3.28D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 412 412 412 412 412 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1005.89527821100 -1005.89527821 1 1.002746121954e+03 -4.467273926000e+03 1.406377288615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605674675 LenY= 6605502838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7775 328.22 0.0011 0.000 56 58 0.70484 -1005.75645710 2 Singlet-A 4.1167 301.17 0.2300 0.000 57 58 0.70016 3 Singlet-A 4.6944 264.11 0.0001 0.000 53 58 0.14874 54 58 0.65952 56 59 -0.18988 4 Singlet-A 5.0292 246.53 0.0003 0.000 54 58 0.21278 56 59 0.66499 5 Singlet-A 5.1528 240.61 0.1361 0.000 55 58 0.67886 57 59 0.16504 6 Singlet-A 5.3585 231.38 0.0018 0.000 53 58 0.66296 54 58 -0.12220 54 59 0.11673 56 59 0.13175 7 Singlet-A 5.3744 230.70 0.2142 0.000 55 58 -0.15171 55 59 0.12328 57 59 0.66677 8 Singlet-A 5.7482 215.69 0.0048 0.000 55 61 0.10208 57 60 -0.43740 57 61 0.50334 57 62 -0.10562 9 Singlet-A 5.8620 211.50 0.0109 0.000 50 58 0.17765 52 58 0.38012 53 58 -0.12584 53 59 0.10692 54 59 0.52795 10 Singlet-A 5.9145 209.63 0.0070 0.000 52 58 -0.15557 57 60 0.52680 57 61 0.40000 57 63 -0.13756 PT14672.200S 2022-09-10T22:54:16.000 -88.87591 -19.12188 -14.42550 -14.36199 -14.36045 -14.34643 -10.30583 -10.29665 -10.23297 -10.19529 -10.19508 -10.15335 -10.15335 -10.15011 -7.96153 -5.92557 -5.92111 -5.91575 -1.09579 -1.04182 -1.00708 -0.88445 -0.84854 -0.81796 -0.78398 -0.70925 -0.69103 -0.68384 -0.67603 -0.63329 -0.58285 -0.57956 -0.54572 -0.53576 -0.47882 -0.46938 -0.46661 -0.45856 -0.43655 -0.43137 -0.42677 -0.40535 -0.40467 -0.38468 -0.38415 -0.37129 -0.36209 -0.35632 -0.35298 -0.34528 -0.33030 -0.32639 -0.30780 -0.28867 -0.28209 -0.25823 -0.24585 -0.07117 -0.02861 -0.00204 0.00351 0.01297 0.02514 0.03102 0.03449 0.04414 0.04737 0.04766 0.05693 0.06052 0.06252 0.06455 0.06521 0.07254 0.08321 0.08549 0.08707 0.09589 0.09611 0.09896 0.10512 0.10790 0.11120 0.11496 0.11930 0.12620 0.13344 0.13740 0.14019 0.14030 0.14601 0.15094 0.16248 0.16453 0.17267 0.18364 0.18480 0.18704 0.18849 0.19673 0.20298 0.20378 0.20499 0.20862 0.21644 0.22402 0.22612 0.22622 0.22942 0.23693 0.24124 0.24299 0.25012 0.25678 0.26153 0.26206 0.26275 0.26759 0.27033 0.27326 0.27708 0.28827 0.29451 0.30256 0.30707 0.31094 0.31694 0.32067 0.32686 0.32882 0.33328 0.33864 0.33895 0.34558 0.34703 0.36598 0.37139 0.38405 0.38866 0.40283 0.40771 0.41559 0.42609 0.44709 0.45008 0.45764 0.47014 0.47186 0.49130 0.52030 0.52293 0.53444 0.53774 0.54922 0.55632 0.56149 0.56762 0.58274 0.59832 0.60725 0.61812 0.62689 0.62731 0.63848 0.64166 0.64224 0.64609 0.65257 0.67423 0.68208 0.69169 0.69535 0.70957 0.72055 0.72420 0.72989 0.74126 0.75487 0.75839 0.76678 0.77735 0.78062 0.78417 0.78830 0.79504 0.80792 0.82818 0.82883 0.83932 0.85567 0.86029 0.88151 0.88620 0.90482 0.91318 0.92704 0.94069 0.94160 0.95534 0.96880 0.97322 0.98292 0.99787 1.01383 1.03381 1.05277 1.08912 1.09882 1.11496 1.12122 1.13837 1.14080 1.14747 1.17678 1.19449 1.19645 1.21043 1.23303 1.24755 1.26008 1.27156 1.30586 1.31148 1.34571 1.35114 1.38158 1.41388 1.43064 1.43852 1.45000 1.46860 1.47215 1.47526 1.49241 1.52552 1.52892 1.54109 1.54546 1.55580 1.55731 1.56523 1.58447 1.59145 1.61106 1.61701 1.62659 1.63849 1.64798 1.64871 1.66788 1.67327 1.67538 1.67992 1.70426 1.71361 1.75096 1.75450 1.76346 1.77079 1.78011 1.79085 1.80758 1.81497 1.82541 1.83864 1.85257 1.85710 1.87483 1.88830 1.90138 1.92750 1.98646 1.99451 2.01320 2.01596 2.02795 2.04111 2.05357 2.05825 2.06247 2.09554 2.10655 2.12267 2.15478 2.18301 2.19833 2.21392 2.21790 2.22598 2.23565 2.28552 2.29692 2.34653 2.36953 2.42164 2.42230 2.45099 2.45904 2.46724 2.49152 2.49866 2.50836 2.51781 2.52840 2.53027 2.53305 2.54728 2.55089 2.55839 2.55987 2.57782 2.58887 2.59967 2.63320 2.64236 2.64942 2.66201 2.66678 2.68252 2.70638 2.71214 2.73297 2.75788 2.77329 2.78244 2.80458 2.82986 2.83657 2.84501 2.86768 2.89534 2.91266 2.93831 2.95413 2.97453 3.00078 3.01674 3.01889 3.05744 3.07153 3.08378 3.14214 3.18286 3.20212 3.21579 3.26007 3.31746 3.32821 3.34173 3.42917 3.48338 3.53208 3.63025 3.67723 3.73519 3.76166 3.77915 3.79318 3.81908 3.81919 3.83640 3.85243 3.86561 3.86817 3.88661 3.99687 4.02896 4.03124 4.09175 4.26632 4.27870 4.28334 4.34051 4.46445 4.56338 4.67599 4.91652 5.06172 5.18677 5.29457 5.57604 5.79145 7.98263 17.29552 17.47085 17.51578 23.75977 23.80669 23.87143 23.91072 23.91913 23.97794 23.98862 24.00463 35.45481 35.51820 35.59438 35.63714 50.04083 189.15795 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.043957 -0.394359 0.264619 0.146787 -0.192127 -0.582603 0.477969 0.019141 -0.598167 -0.543497 -0.543503 0.081506 -0.075431 -0.653350 0.149329 0.159303 0.149325 0.154658 0.150654 0.162350 0.150632 0.162344 0.154661 0.312692 0.312794 0.209391 0.204427 0.204414 -0.00000 -2.0284 1.3623 -0.0025 2.4435 -84.1165 -95.9250 -90.1745 -0.9809 -0.0018 -0.0036 5.9555 -5.8530 -0.1025 -0.9809 -0.0018 -0.0036 -29.5088 35.1869 -0.0016 -33.8167 -36.8929 -0.0030 -3.8598 7.4299 -0.0163 -0.0053 -3272.6024 -1018.0104 -295.1789 132.2098 -0.0096 -40.7460 -0.0312 0.0051 -0.0069 -758.8434 -661.2221 -202.3274 -0.0043 0.0017 -3.1196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Electronic spectrum metribuzin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1005.8952782 RMSD=5.169e-09 PG=C01 [X(C8H14N4O1S1)] 0 3.2863471351 0.0363878013 -0.0980000202 0 -1.1754518704 2.0472591867 0.5367796861 0 0.8215856161 1.0106244595 0.2170575941 0 -0.4201202866 -1.3156197546 -0.3731591038 0 0.9462975132 -1.250938012 -0.3872303541 0 1.5439545166 2.1816770898 0.511809146 0 -2.6864010703 -0.4579059165 -0.0933627408 0 -1.1675272597 -0.2904807949 -0.0836918971 0 -3.0703950954 -1.8986639495 -0.4667703587 0 -3.3031239119 0.5031271648 -1.1358128486 0 -3.2470929431 -0.1466392754 1.3135295155 0 -0.5768544233 1.0182995591 0.2503608914 0 1.5276775824 -0.1194456697 -0.0995512804 0 3.7533767569 -1.667273906 -0.5613134896 0 -2.7070600289 -2.1693404954 -1.4608929543 0 -4.1606870238 -1.9855413288 -0.464725503 0 -2.6677696561 -2.6221803181 0.2459546691 0 -4.3873458423 0.3595789903 -1.1627187863 0 -2.9104765052 0.2947963103 -2.1358235128 0 -3.1046718668 1.5480218755 -0.8958405809 0 -2.8146405378 -0.8187354083 2.0611058062 0 -3.0470863126 0.881999874 1.6146542028 0 -4.3307623532 -0.2967207105 1.3120148908 0 1.24221066 2.9061600358 -0.13813566 0 1.2783080804 2.484720249 1.4477274568 0 4.8449966791 -1.6599489424 -0.5840795023 0 3.3658313558 -1.9238537167 -1.546220854 0 3.4049382591 -2.38307039 0.1818531914 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H14N4OS)] 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2863,.0364,-.098;-1.1755,2.0473,.5368;.8216,1.0106,.2171;-.4201,-1.3156,-.3732;.9463,-1.2509,-.3872;1.544,2.1817,.5118;-2.6864,-.4579,-.0934;-1.1675,-.2905,-.0837;-3.0704,-1.8987,-.4668;-3.3031,.5031,-1.1358;-3.2471,-.1466,1.3135;-.5769,1.0183,.2504;1.5277,-.1194,-.0996;3.7534,-1.6673,-.5613;-2.7071,-2.1693,-1.4609;-4.1607,-1.9855,-.4647;-2.6678,-2.6222,.246;-4.3873,.3596,-1.1627;-2.9105,.2948,-2.1358;-3.1047,1.548,-.8958;-2.8146,-.8187,2.0611;-3.0471,.882,1.6147;-4.3308,-.2967,1.312;1.2422,2.9062,-.1381;1.2783,2.4847,1.4477;4.845,-1.6599,-.5841;3.3658,-1.9239,-1.5462;3.4049,-2.3831,.1819; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/me #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 metribuzin 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 57 57 1052.2806808209 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 -0.0281881624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.934997 0.000000 2.668979 2.272662 0.000000 3.954938 3.564754 2.702148 0.000000 2.686391 4.029109 2.344223 1.368020 0.000000 2.830206 2.722841 1.407146 4.107535 3.598376 0.000000 5.993169 2.992641 3.815614 2.439260 3.729847 5.022902 0.000000 4.465876 2.418693 2.395808 1.301276 2.341553 3.717300 1.528104 0.000000 6.654967 4.490905 4.907045 2.715264 4.069361 6.236908 1.537097 2.520696 0.000000 6.687005 3.115910 4.370474 3.493020 4.657757 5.387611 1.546167 2.509491 2.504073 0.000000 6.686685 3.115803 4.369858 3.493309 4.657959 5.386831 1.546159 2.509484 2.504053 2.534682 0.000000 4.001229 1.224383 1.398858 2.420852 2.806413 2.433030 2.597598 1.474243 3.903934 3.101520 3.101223 0.000000 1.765561 3.522277 1.369622 2.302088 1.304238 2.381007 4.227653 2.700673 4.943960 4.979767 4.979555 2.417842 0.000000 1.826264 6.268725 4.046282 4.192510 2.843121 4.565913 6.569040 5.132151 6.828348 7.405059 7.404994 5.159653 2.750042 0.000000 6.530210 4.910828 5.037761 2.672470 3.917044 6.394844 2.190793 2.792303 1.092501 2.757363 3.475684 4.198478 4.897788 6.542061 0.000000 7.725348 5.116456 5.853621 3.801187 5.160130 7.131778 2.155249 3.460841 1.093750 2.716476 2.716322 4.730567 5.997763 7.921050 1.771768 0.000000 6.529762 4.910729 5.037232 2.672514 3.916977 6.394243 2.190791 2.792171 1.092502 3.475702 2.757469 4.198219 4.897431 6.541762 1.766334 1.771772 0.000000 7.753944 4.006597 5.427763 4.378193 5.625202 6.426851 2.169105 3.457471 2.705248 1.094014 2.772767 4.117105 6.028872 8.410778 3.050853 2.457266 3.719165 0.000000 6.528409 3.636515 4.469535 3.449971 4.507946 5.514729 2.188245 2.755298 2.760902 1.094347 3.493739 3.415132 4.900532 7.122903 2.562983 3.091203 3.773662 1.769823 0.000000 6.615641 2.454288 4.116168 3.959856 4.950072 4.898237 2.200606 2.791452 3.473459 1.090310 2.788095 2.825641 4.987302 7.581746 3.781027 3.713098 4.345707 1.768862 1.773653 0.000000 6.528018 3.636542 4.468692 3.450546 4.508415 5.513633 2.188236 2.755393 2.760763 3.493741 1.094348 3.414847 4.900324 7.122917 3.773617 3.090809 2.562959 3.775562 4.343196 3.798577 0.000000 6.615181 2.454110 4.115391 3.960036 4.950160 4.897253 2.200628 2.791385 3.473466 2.788220 1.090311 2.825229 4.986969 7.581552 4.345720 3.713047 3.781071 3.127782 3.798625 2.597977 1.773655 0.000000 7.753674 4.006397 5.427225 4.378480 5.625418 6.426125 2.169099 3.457469 2.705333 2.772663 1.094014 4.116821 6.028703 8.410772 3.719157 2.457203 3.051195 2.560906 3.775539 3.127459 1.769820 1.768841 0.000000 3.523592 2.652982 1.973865 4.543347 4.175054 1.018996 5.172324 4.003538 6.464743 5.237365 5.619676 2.650273 3.039288 5.234628 6.565602 7.295664 6.782184 6.263126 5.296677 4.616714 5.930392 5.056438 6.589341 0.000000 3.523610 2.653702 1.973855 4.543443 4.175218 1.018993 5.172323 4.003635 6.464563 5.620579 5.236537 2.650605 3.039397 5.234622 6.782589 7.295436 6.564771 6.590166 5.931570 5.057690 5.295402 4.615800 6.262308 1.641303 0.000000 2.354404 7.158598 4.895061 5.280578 3.925034 5.182272 7.642491 6.186782 7.919859 8.448383 8.448251 6.104570 3.689515 1.091882 7.619832 9.012358 7.619482 9.468340 8.147165 8.578199 8.147066 8.577931 9.468269 5.833377 5.833334 0.000000 2.438485 6.382153 4.265384 4.009919 2.765903 4.940658 6.394476 5.035696 6.526167 7.108701 7.420743 5.237246 2.954243 1.089067 6.078450 7.604072 6.332764 8.091532 6.682969 7.371860 7.241017 7.680460 8.369864 5.460907 5.723374 1.784178 0.000000 2.438475 6.382301 4.265222 4.009808 2.765953 4.940552 6.394249 5.035562 6.525742 7.420544 7.108575 5.237240 2.954199 1.089069 6.332521 7.603603 6.077752 8.369569 7.240653 7.680490 6.682956 7.371718 8.091427 5.723263 5.460804 1.784188 1.788477 0.000000 C8H14N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;3;4;5;6;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3325,.0549,-.0001;1.1397,2.1413,.0008;-.8626,1.0663,-.0003;.3686,-1.339,.0003;-.9978,-1.274,.0004;-1.5798,2.277,-.0004;2.6395,-.4484,-.0001;1.121,-.2773,.0001;3.0169,-1.9384,-.0007;3.2314,.2102,1.2674;3.2311,.211,-1.2673;.5362,1.076,.0003;-1.5741,-.104,.0001;-3.8075,-1.7085,0;2.6318,-2.4535,.8824;4.1071,-2.0267,-.001;2.6313,-2.453,-.8839;4.315,.0597,1.2804;2.8168,-.246,2.1715;3.037,1.2826,1.2993;2.8164,-.2448,-2.1717;3.0366,1.2834,-1.2987;4.3147,.0607,-1.2806;-1.2936,2.8091,.8202;-1.2936,2.8089,-.8211;-4.8994,-1.7024,-.0001;-3.4418,-2.211,.8944;-3.4416,-2.2112,-.8941; 1.2151247 0.3841887 0.3133646 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= 680 RedAO= T EigKep= 2.15D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 753 753 753 753 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1005.89919881485 -1005.94269461341 -0.043495798558 -1005.94260774749 0.000086865917 -1005.94297628200 -0.000368534505 -1005.94303774617 -0.000061464173 -1005.94304098003 -0.000003233859 -1005.94304143584 -0.000000455810 -1005.94304145654 -0.000000020706 -1005.94304146195 -0.000000005402 -1005.94304146209 -0.000000000141 -1005.94304146212 -0.000000000035 -1005.94304146217 -0.000000000045 -1005.94304146 12 1.002537571050e+03 -4.467421316547e+03 1.406685466815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604842039 LenY= 6604257579 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.96175 3.96723 3.97493 3.98663 4.00292 4.00637 4.05685 4.06883 4.07437 4.09717 4.09748 4.13050 4.15700 4.19493 4.19614 4.20365 4.22656 4.24136 4.25569 4.26823 4.27598 4.28902 4.31561 4.31691 4.34003 4.34168 4.35232 4.36590 4.37411 4.38791 4.40079 4.40606 4.40968 4.41767 4.42263 4.42957 4.45607 4.45843 4.47700 4.48520 4.49806 4.51026 4.51333 4.52336 4.56311 4.56904 4.58524 4.59601 4.59719 4.61358 4.63809 4.64827 4.65189 4.66661 4.69547 4.71945 4.73995 4.74511 4.76403 4.77826 4.79149 4.80416 4.83626 4.86201 4.86344 4.90392 4.91368 4.95179 4.98007 5.01407 5.02299 5.04519 5.10031 5.12593 5.13026 5.15377 5.15838 5.19210 5.23006 5.28807 5.35745 5.39059 5.45146 5.46539 5.47470 5.50526 5.58395 5.61237 5.61282 5.69189 5.69305 5.69717 5.73745 5.80575 5.80919 5.83442 5.83768 5.85561 5.87623 5.90704 5.91258 5.96082 6.04653 6.09426 6.15809 6.25492 6.30069 6.39795 6.78066 6.87085 7.04776 7.14179 7.15417 7.19411 7.20340 7.23444 7.27509 7.27936 7.31165 7.32932 7.33814 7.35233 7.35682 7.37612 7.40026 7.53865 7.57468 7.60821 7.64085 7.65946 7.67040 7.71872 7.78013 7.78703 7.79284 7.84100 7.86258 7.93079 7.94392 7.97557 8.00195 8.01461 8.07466 8.13499 8.23152 8.34920 8.36928 8.49294 8.60484 8.69215 8.75686 8.85397 10.16866 10.17005 10.30408 10.35036 10.42991 10.48050 10.49106 10.52477 10.56575 10.59676 10.63396 10.80889 10.84551 10.87973 11.08382 11.14435 11.21360 11.41187 11.82822 12.04469 14.42428 14.48599 14.66898 14.83995 15.08885 17.44450 17.93829 17.95844 24.17775 24.31223 24.38950 24.45096 24.52662 24.90959 25.00719 25.23102 35.84324 36.07818 36.22071 36.30250 50.46874 189.57568 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 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.229121 -0.848133 -0.368653 -0.353298 -0.933568 -0.475933 -0.188804 0.661181 -0.349022 -0.420052 -0.420036 0.948621 0.940143 -0.440675 0.153088 0.153366 0.153092 0.155308 0.156051 0.172872 0.156037 0.172872 0.155312 0.238077 0.238101 0.184081 0.194538 0.194554 -0.00000 -2.1137 1.3039 -0.0025 2.4835 -83.6238 -95.3909 -89.9364 -1.0585 -0.0017 -0.0036 6.0265 -5.7405 -0.2860 -1.0585 -0.0017 -0.0036 -31.9678 34.3501 -0.0017 -34.4747 -36.1007 -0.0033 -4.0909 7.5205 -0.0159 -0.0052 -3268.5559 -1015.4244 -294.7811 130.9817 -0.0078 -38.8992 -0.0307 0.0053 -0.0067 -754.8889 -659.5703 -202.1804 -0.0042 0.0017 -3.3215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Single Point metribuzin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1005.9430415 RMSD=3.280e-09 Dipole=0.8337066,0.4966479,0.1139747 Quadrupole=4.4850948,-4.000074,-0.4850208,0.7495079,0.0909206,-1.0204315 PG=C01 [X(C8H14N4O1S1)] 0 3.2863471351 0.0363878013 -0.0980000202 0 -1.1754518704 2.0472591867 0.5367796861 0 0.8215856161 1.0106244595 0.2170575941 0 -0.4201202866 -1.3156197546 -0.3731591038 0 0.9462975132 -1.250938012 -0.3872303541 0 1.5439545166 2.1816770898 0.511809146 0 -2.6864010703 -0.4579059165 -0.0933627408 0 -1.1675272597 -0.2904807949 -0.0836918971 0 -3.0703950954 -1.8986639495 -0.4667703587 0 -3.3031239119 0.5031271648 -1.1358128486 0 -3.2470929431 -0.1466392754 1.3135295155 0 -0.5768544233 1.0182995591 0.2503608914 0 1.5276775824 -0.1194456697 -0.0995512804 0 3.7533767569 -1.667273906 -0.5613134896 0 -2.7070600289 -2.1693404954 -1.4608929543 0 -4.1606870238 -1.9855413288 -0.464725503 0 -2.6677696561 -2.6221803181 0.2459546691 0 -4.3873458423 0.3595789903 -1.1627187863 0 -2.9104765052 0.2947963103 -2.1358235128 0 -3.1046718668 1.5480218755 -0.8958405809 0 -2.8146405378 -0.8187354083 2.0611058062 0 -3.0470863126 0.881999874 1.6146542028 0 -4.3307623532 -0.2967207105 1.3120148908 0 1.24221066 2.9061600358 -0.13813566 0 1.2783080804 2.484720249 1.4477274568 0 4.8449966791 -1.6599489424 -0.5840795023 0 3.3658313558 -1.9238537167 -1.546220854 0 3.4049382591 -2.38307039 0.1818531914