Gaussian 16 GINC-GARGANTA APULGAR Optimization bentazon CONF2 water EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 63 63 432 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H12N2O3S)] C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 228.1835999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8625,-1.3381,-.184;-.6283,-1.4788,-1.6045;-1.8959,-2.1326,.4346;-.2752,2.3658,-.1071;-1.1177,.2845,.1633;.5209,-1.5476,.6848;-2.5362,.7378,.2411;-.0679,1.1736,-.0049;1.3048,.6241,.0097;1.5799,-.6953,.3779;-3.04,1.3196,-1.0701;-2.7664,1.6421,1.4406;2.37,1.4756,-.2911;2.8916,-1.1448,.4718;3.6734,1.0302,-.2114;3.93,-.2803,.182;-3.1079,-.1674,.4359;.7458,-2.5178,.8969;-4.1132,1.4911,-.9858;-2.5703,2.2689,-1.318;-2.8841,.6283,-1.8986;-3.8417,1.7541,1.5777;-2.3449,2.6362,1.3172;-2.3647,1.1996,2.3514;2.1679,2.496,-.5859;3.0878,-2.169,.7632;4.4893,1.6979,-.4494;4.9494,-.6351,.2532; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011671/Gau-8177.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011671/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bentazon CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4465 1.4429 1.6789 1.6469 1.2145 1.4912 1.386 1.3937 1.0182 1.5203 1.5197 1.0882 1.4786 1.3971 1.3965 1.3897 1.09 1.0877 1.0902 1.0897 1.0868 1.0893 1.3797 1.0812 1.3819 1.0828 1.3921 1.0808 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 118.9105 108.775 111.6945 109.5448 107.7781 98.1362 116.6931 118.6635 122.1337 116.3797 114.6276 117.4322 112.7403 111.4761 104.8421 113.7562 107.3759 105.9094 120.7057 121.6108 117.6211 122.4358 118.643 118.841 119.0731 120.3006 120.6052 108.6464 112.7967 111.4326 107.7841 107.4121 108.5666 108.0544 113.32 111.2492 107.6355 107.4832 108.8707 120.7473 119.4471 119.8052 119.5181 119.6773 120.8029 119.6276 120.0623 120.3096 120.6432 119.2841 120.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 96.123 -66.3073 -35.3687 162.2011 -147.5814 49.9883 57.7663 -84.7065 -169.861 47.6662 -56.2369 161.2903 -94.743 135.8896 21.748 67.0296 -62.3378 -176.4794 160.7903 -22.0377 -0.6385 176.5336 35.1109 -146.5495 176.5109 -5.1494 171.7339 -68.8276 53.5864 -60.0813 59.3572 -178.2288 56.7614 176.2 -61.3861 -167.2562 73.5663 -49.4947 63.9135 -55.264 -178.325 -53.7797 -172.9573 63.9818 167.4992 -9.2039 -9.6457 173.6512 3.023 -175.3115 179.7198 1.3853 176.046 -3.7295 -0.7775 179.4469 -179.0826 1.3877 -0.7686 179.7017 -0.4378 179.8242 179.3369 -0.401 -0.4747 -179.8053 179.0495 -0.281 1.0769 -179.5978 -179.1857 0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 448 A 432 A 686 448 1336.0227658886 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.34D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.79D-07 NBFU= 431 Berny optimization. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00319 0.00458 0.00610 0.00781 0.01471 0.01750 0.01878 0.02069 0.02222 0.02234 0.02260 0.02272 0.02282 0.02302 0.02499 0.04500 0.04705 0.05154 0.05547 0.05559 0.05907 0.05960 0.06241 0.10196 0.11528 0.12306 0.12451 0.14648 0.15838 0.15966 0.15999 0.16000 0.16001 0.16004 0.16012 0.16052 0.16121 0.16463 0.18219 0.21085 0.21179 0.22008 0.22354 0.23035 0.24386 0.24564 0.24937 0.30266 0.30504 0.32059 0.32945 0.34674 0.34797 0.34827 0.34900 0.35141 0.35388 0.35521 0.35669 0.35800 0.35862 0.35884 0.36066 0.37414 0.37701 0.42162 0.43071 0.44635 0.46069 0.46405 0.47898 0.48077 0.49851 0.51477 0.76811 0.98494 1.00453 -1.74947157e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.76591 2.75411 3.21387 3.15013 2.31433 2.85729 2.64942 2.66595 1.92670 2.88642 2.88585 2.05869 2.80079 2.65374 2.65079 2.63606 2.06524 2.05911 2.06423 2.06535 2.05822 2.06373 2.61944 2.04535 2.62470 2.04811 2.64399 2.04633 2.04778 2.05155 1.91160 1.96474 1.91337 1.87778 1.71471 2.01523 2.09343 2.12429 2.03615 1.95385 2.03214 1.95244 1.93033 1.82148 1.99231 1.88815 1.86850 2.09004 2.13221 2.06025 2.13942 2.06941 2.07382 2.08117 2.09438 2.10682 1.89364 1.94949 1.93611 1.89354 1.88779 1.90179 1.88819 1.95459 1.93369 1.89264 1.88925 1.90389 2.10659 2.07058 2.10600 2.08486 2.08535 2.11298 2.08883 2.09612 2.09824 2.10533 2.08200 2.09579 1.55628 -1.25591 -0.71871 2.75228 -2.67483 0.79616 1.05547 -1.34746 -2.93989 0.94036 -0.95539 2.92486 -1.71641 2.32492 0.32099 1.08943 -1.15243 3.12683 2.86501 -0.31543 0.07385 -3.10659 0.64981 -2.53478 3.01962 -0.16497 3.01200 -1.18478 0.94069 -1.06260 1.02381 -3.13391 1.01528 3.10169 -1.05603 -2.98285 1.21548 -0.91453 1.08029 -1.00457 -3.13458 -1.00867 -3.09354 1.05964 2.92427 -0.18135 -0.17748 3.00009 0.00638 -3.09191 3.11191 0.01362 3.09627 -0.04183 -0.01073 3.13437 -3.10109 0.04197 -0.00313 3.13992 -0.00258 3.13983 3.13544 -0.00534 -0.01051 -3.13987 3.12960 0.00024 0.01339 -3.14053 -3.12902 0.00025 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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2.88588 2.05869 2.80077 2.65374 2.65079 2.63606 2.06524 2.05911 2.06423 2.06535 2.05823 2.06373 2.61944 2.04535 2.62470 2.04811 2.64399 2.04633 2.04778 2.05155 1.91162 1.96477 1.91335 1.87778 1.71468 2.01511 2.09349 2.12422 2.03627 1.95385 2.03218 1.95245 1.93033 1.82143 1.99227 1.88819 1.86853 2.09002 2.13224 2.06024 2.13942 2.06939 2.07383 2.08119 2.09437 2.10681 1.89361 1.94948 1.93612 1.89356 1.88780 1.90179 1.88816 1.95458 1.93371 1.89266 1.88925 1.90388 2.10659 2.07058 2.10601 2.08486 2.08535 2.11298 2.08882 2.09612 2.09825 2.10533 2.08200 2.09579 1.55577 -1.25603 -0.71922 2.75217 -2.67532 0.79606 1.05565 -1.34749 -2.93970 0.94034 -0.95522 2.92482 -1.71625 2.32511 0.32117 1.08920 -1.15261 3.12663 2.86494 -0.31550 0.07421 -3.10624 0.64973 -2.53489 3.01975 -0.16487 3.01183 -1.18496 0.94052 -1.06279 1.02361 -3.13410 1.01514 3.10154 -1.05617 -2.98240 1.21593 -0.91408 1.08075 -1.00411 -3.13412 -1.00827 -3.09313 1.06005 2.92441 -0.18122 -0.17733 3.00023 0.00632 -3.09194 3.11187 0.01361 3.09629 -0.04180 -0.01072 3.13438 -3.10105 0.04199 -0.00312 3.13992 -0.00258 3.13983 3.13544 -0.00534 -0.01051 -3.13988 3.12961 0.00024 0.01338 -3.14053 -3.12903 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001147 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.463132e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4637 1.4574 1.7007 1.667 1.2247 1.512 1.402 1.4108 1.0196 1.5274 1.5271 1.0894 1.4821 1.4043 1.4027 1.3949 1.0929 1.0896 1.0923 1.0929 1.0892 1.0921 1.3861 1.0824 1.3889 1.0838 1.3991 1.0829 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.5452 109.5269 112.5716 109.6283 107.589 98.2455 115.464 119.9446 121.7127 116.6629 111.9471 116.4328 111.8668 110.5996 104.3631 114.1508 108.1828 107.0569 119.7505 122.1668 118.0436 122.5796 118.5682 118.8209 119.2422 119.9994 120.7118 108.4974 111.6977 110.9307 108.4921 108.1626 108.9645 108.1851 111.9899 110.7923 108.4405 108.2458 109.0846 120.699 118.6358 120.665 119.4535 119.4818 121.0646 119.6809 120.0987 120.2204 120.6264 119.2899 120.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 89.1684 -71.9585 -41.179 157.694 -153.2566 45.6164 60.474 -77.204 -168.4435 53.8784 -54.7396 167.5824 -98.343 133.2082 18.3916 62.4195 -66.0294 179.1541 164.1531 -18.0728 4.2315 -177.9944 37.2311 -145.2322 173.0115 -9.4519 172.5746 -67.8826 53.8976 -60.8825 58.6603 -179.5595 58.171 177.7137 -60.5061 -170.9044 69.6416 -52.3988 61.8962 -57.5578 -179.5982 -57.7927 -177.2467 60.713 167.5482 -10.3905 -10.1688 171.8924 0.3655 -177.1532 178.2992 0.7806 177.403 -2.3965 -0.6146 179.586 -177.6793 2.4045 -0.1794 179.9044 -0.1478 179.8988 179.6476 -0.3058 -0.602 -179.9011 179.3128 0.0137 0.7672 -179.9393 -179.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0314068692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8625,-1.3381,-.1841;-.6283,-1.4788,-1.6045;-1.8959,-2.1326,.4346;-.2752,2.3658,-.1071;-1.1177,.2845,.1633;.5209,-1.5476,.6848;-2.5362,.7378,.2411;-.0679,1.1736,-.0049;1.3048,.6241,.0097;1.5799,-.6953,.3779;-3.04,1.3196,-1.0701;-2.7664,1.6421,1.4406;2.37,1.4756,-.2911;2.8916,-1.1448,.4717;3.6734,1.0302,-.2114;3.93,-.2803,.182;-3.1079,-.1674,.4358;.7458,-2.5178,.8969;-4.1132,1.4911,-.9858;-2.5703,2.2689,-1.318;-2.8841,.6283,-1.8986;-3.8417,1.7541,1.5777;-2.3449,2.6362,1.3172;-2.3648,1.1996,2.3514;2.1679,2.496,-.5859;3.0877,-2.169,.7632;4.4893,1.6979,-.4494;4.9494,-.6351,.2532; 0.000000 1.446507 0.000000 1.442880 2.488434 0.000000 3.750975 4.141071 4.812030 0.000000 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5.040397 6.118442 4.976860 5.079239 3.671635 6.546138 4.258100 2.781934 2.394422 7.259995 7.079649 2.395972 1.381852 1.392103 0.000000 2.607028 3.468640 2.308842 3.838756 2.058918 3.890340 1.088178 3.351726 4.503291 4.717787 2.117427 2.097695 5.764960 6.078681 6.916544 7.043321 0.000000 2.268664 3.037221 2.709390 5.089238 3.444408 1.018236 4.669165 3.886071 3.312242 2.070420 5.738191 5.471376 4.471756 2.582680 4.731497 3.956795 4.537387 0.000000 4.383343 4.620352 4.479320 4.033255 3.427636 5.787787 2.135219 4.174584 5.576440 6.249074 1.090048 2.779181 6.520265 7.624881 7.838519 8.318248 2.404590 6.574573 0.000000 4.148806 4.230732 4.785277 2.596777 2.870868 5.303975 2.185362 3.030855 4.414137 5.374655 1.087707 2.835683 5.107888 6.684992 6.460891 7.141584 3.049608 6.230142 1.759427 0.000000 3.300528 3.100904 3.747397 3.610364 2.736752 4.796093 2.170521 3.437214 4.603085 5.182872 1.090231 3.491680 5.559456 6.490109 6.783001 7.182359 2.476460 5.557830 1.757284 1.768298 0.000000 4.641253 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3.349910 2.356092 3.846707 2.071287 3.969296 1.089409 3.376389 4.540880 4.778517 2.135029 2.120120 5.796870 6.146341 6.961408 7.104496 0.000000 2.255833 2.994346 2.732729 5.119989 3.476948 1.019568 4.746150 3.906305 3.325876 2.076135 5.774407 5.569338 4.488594 2.584813 4.746059 3.966057 4.627821 0.000000 4.425455 4.572664 4.623694 3.987897 3.444986 5.849081 2.141639 4.157156 5.546861 6.252328 1.092876 2.802713 6.456250 7.617082 7.776523 8.282042 2.432327 6.639061 0.000000 4.182161 4.266783 4.890986 2.502656 2.853324 5.300101 2.179674 2.959003 4.320367 5.309024 1.089633 2.833315 4.979918 6.603934 6.332271 7.033400 3.056840 6.221607 1.771181 0.000000 3.346261 3.061684 3.930123 3.550671 2.734450 4.809366 2.172173 3.381125 4.511661 5.115335 1.092343 3.505723 5.429052 6.396671 6.641518 7.057082 2.483782 5.556301 1.769700 1.775989 0.000000 4.665188 5.533768 4.524733 3.974170 3.427038 5.653384 2.137385 4.163529 5.562183 6.173980 2.805889 1.092939 6.552294 7.543079 7.848518 8.275656 2.407576 6.449481 2.601389 3.182005 3.791950 0.000000 4.463192 5.325395 4.817713 2.481010 2.848573 5.102917 2.182661 2.981360 4.357608 5.236658 2.829363 1.089163 5.119413 6.539172 6.437565 7.045369 3.047732 6.040205 3.162916 2.663811 3.832875 1.770276 0.000000 3.863125 5.062413 3.760651 3.498448 2.696085 4.410399 2.169975 3.377921 4.529075 4.950486 3.504407 1.092079 5.596583 6.244365 6.762420 7.032933 2.465567 5.183815 3.794166 3.829886 4.326377 1.770468 1.776719 0.000000 4.959627 5.123869 6.290581 2.497051 4.038365 4.568527 5.092265 2.654016 2.143451 3.391974 5.257517 5.449291 1.082355 3.875430 2.150175 3.395550 6.000636 5.430289 6.273905 4.644414 5.393111 6.444104 4.883759 5.691157 0.000000 4.159331 4.480948 5.024287 5.743363 4.935290 2.648748 6.416506 4.675825 3.409528 2.146770 7.265554 7.133554 3.876911 1.083815 3.409906 2.158081 6.592464 2.366723 8.270612 7.416016 7.030020 8.147523 7.300046 6.787332 4.959143 0.000000 6.221900 6.278749 7.560234 4.854875 5.847151 5.280845 7.163366 4.624262 3.404456 3.870525 7.477649 7.602274 2.144648 3.401811 1.082873 2.157633 7.913833 5.812422 8.543672 6.995537 7.434466 8.658357 7.150851 7.630238 2.481230 4.304618 0.000000 5.913441 6.024535 7.060866 6.073344 6.174092 4.565772 7.670095 5.359398 3.878741 3.383861 8.272689 8.261107 3.390847 2.139175 2.156777 1.083637 8.138402 4.660143 9.351725 8.100546 8.087998 9.340202 8.107086 8.054712 4.293988 2.478387 2.487309 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7475,1.4592,.1598;-.5736,1.639,1.602;-1.7011,2.3286,-.5176;-.4562,-2.333,.0082;-1.123,-.1666,-.1692;.6933,1.5453,-.6741;-2.5953,-.5104,-.1503;-.1342,-1.1525,-.043;1.2832,-.7198,-.0267;1.6771,.5917,-.3381;-3.0173,-1.1322,1.1795;-2.9684,-1.3423,-1.3754;2.2713,-1.67,.2709;3.027,.942,-.368;3.6139,-1.3264,.2459;3.9884,-.0189,-.0824;-3.0985,.4505,-.2512;1.0127,2.5073,-.7846;-4.1053,-1.2354,1.1842;-2.5759,-2.1183,1.3212;-2.7324,-.492,2.0174;-4.0573,-1.4298,-1.4095;-2.5435,-2.3443,-1.3328;-2.6359,-.8521,-2.2928;1.964,-2.6782,.5172;3.3087,1.9596,-.6124;4.3685,-2.0673,.4788;5.0363,.2566,-.1048; 0.8404684 0.4164261 0.3189428 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.76D-07 NBFU= 431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 1.63602272e+00 5.61555524e-01 -1.12787421e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003160789 0.001070014 0.006805576 0.001096530 -0.003691480 -0.018577074 -0.011502113 -0.009825769 0.005095179 -0.005859512 0.017315969 -0.000937402 -0.004114588 0.001654817 0.002187834 0.001466949 -0.006961684 0.007503843 -0.007853713 -0.000109787 0.000936825 0.010161726 -0.006108655 -0.000319793 -0.001588570 0.002499462 -0.000449823 0.004631360 0.001007982 0.000128787 -0.001427681 0.001451654 -0.004452433 -0.000881331 0.003000997 0.003906007 0.000668839 0.005003050 -0.001982982 0.001651042 -0.004999552 0.001185678 0.003342691 0.003105917 -0.000904272 0.004988887 -0.001904829 0.000665592 0.000867108 -0.001585982 -0.000020897 -0.001530541 -0.000837916 -0.001072905 -0.002059748 0.000207714 0.000770972 0.002283259 0.001312437 0.000787272 0.000947487 -0.001495041 -0.000914212 -0.002387142 0.000042565 -0.000184661 0.002127970 0.001091082 -0.001496370 0.001463518 -0.001170304 0.001255763 -0.001817672 0.000553555 0.000033179 -0.000432168 -0.000939398 0.000302024 0.001196834 0.000859600 -0.000311633 0.001399789 -0.000546416 0.000059925 0.018577074 0.004341698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1121.88010536748 -1121.88010726566 -0.000001898180 -1121.88010727139 -0.000000005728 -1121.88010728331 -0.000000011921 -1121.88010728468 -0.000000001371 -1121.88010728494 -0.000000000265 -1121.88010728494 0.000000000004 -1121.88010728495 -0.000000000014 -1121.88010728484 0.000000000111 -1121.88010728 9 1.118376132817e+03 -5.284320218641e+03 1.719086780086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20632S Tue Apr 4 15:09:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.839724 -0.186475 -0.319513 -0.366996 -0.066933 -0.478232 -0.376053 -0.149979 1.802993 -0.997515 -0.377520 -0.392723 -0.632112 -0.237335 -0.149397 -0.259350 0.220113 0.431907 0.167319 0.172139 0.160570 0.169475 0.172673 0.163776 0.172629 0.168986 0.170363 0.177467 -0.00000 -89.12122 -19.15837 -19.15466 -19.12399 -14.38800 -14.38397 -10.31522 -10.25214 -10.23002 -10.20809 -10.19489 -10.19419 -10.19167 -10.18419 -10.15920 -10.15865 -8.18050 -6.14319 -6.14300 -6.14224 -1.17079 -1.07636 -1.04907 -0.99105 -0.95427 -0.87492 -0.80594 -0.77977 -0.76993 -0.70064 -0.69269 -0.68042 -0.64203 -0.61682 -0.59534 -0.55622 -0.55403 -0.53113 -0.51128 -0.49301 -0.48654 -0.46776 -0.46489 -0.45732 -0.45021 -0.44453 -0.42565 -0.41242 -0.40581 -0.39712 -0.38385 -0.38324 -0.37460 -0.37142 -0.36662 -0.35949 -0.35579 -0.34496 -0.33124 -0.29768 -0.29119 -0.27775 -0.25315 -0.07283 -0.02904 -0.00585 0.01068 0.01387 0.01878 0.02311 0.03240 0.03486 0.03675 0.04183 0.04709 0.05265 0.05858 0.05936 0.06216 0.06422 0.07265 0.07914 0.08088 0.08520 0.08846 0.09350 0.09909 0.10620 0.11593 0.11705 0.11939 0.12381 0.12420 0.13190 0.13837 0.14150 0.14939 0.15273 0.15345 0.15644 0.15872 0.16361 0.17128 0.17536 0.17893 0.18278 0.19099 0.19472 0.19785 0.20008 0.20284 0.20396 0.21024 0.21178 0.21741 0.22230 0.22373 0.22774 0.23423 0.23755 0.23994 0.24690 0.24996 0.25371 0.25693 0.26426 0.26785 0.27009 0.27316 0.27541 0.27903 0.28453 0.28745 0.29525 0.29960 0.30182 0.30651 0.31179 0.31379 0.32293 0.32556 0.32757 0.33643 0.34110 0.34740 0.35875 0.35990 0.36135 0.37733 0.38400 0.38831 0.39694 0.40192 0.42258 0.42585 0.43291 0.44047 0.44959 0.45794 0.47908 0.48392 0.49019 0.51703 0.51837 0.52816 0.53211 0.53844 0.54598 0.55208 0.55484 0.56425 0.57534 0.58804 0.59300 0.60481 0.61859 0.62385 0.63255 0.64545 0.65065 0.65861 0.66569 0.66902 0.67348 0.68357 0.69463 0.69963 0.70447 0.71191 0.72812 0.73089 0.73632 0.74355 0.74746 0.76221 0.76611 0.77589 0.78945 0.80357 0.82299 0.83531 0.84037 0.85386 0.85492 0.85981 0.87272 0.87724 0.88150 0.90333 0.91275 0.91702 0.93703 0.94279 0.95943 0.98578 0.99026 0.99294 1.00337 1.02548 1.02663 1.03009 1.04347 1.06450 1.07692 1.08049 1.09816 1.10339 1.11498 1.12534 1.13786 1.15151 1.16887 1.17430 1.18696 1.18956 1.20789 1.21956 1.23632 1.24923 1.25984 1.28008 1.29819 1.30682 1.33267 1.35532 1.37299 1.43031 1.44320 1.45514 1.46903 1.47708 1.49117 1.49648 1.50898 1.51433 1.53406 1.54439 1.55414 1.55753 1.56201 1.56531 1.57463 1.59726 1.61142 1.61742 1.62437 1.63401 1.64806 1.65856 1.67498 1.68664 1.69139 1.71477 1.73827 1.74580 1.75495 1.75892 1.76398 1.77670 1.77996 1.80063 1.81490 1.84381 1.84689 1.87056 1.88277 1.90229 1.90692 1.91965 1.92997 1.93831 1.94113 1.95855 1.96996 1.99517 2.00038 2.01564 2.02972 2.05155 2.05348 2.06776 2.07737 2.10265 2.12666 2.17877 2.21109 2.21689 2.23533 2.24679 2.27818 2.29773 2.31966 2.34853 2.37105 2.38861 2.40389 2.42418 2.43046 2.46024 2.47818 2.49169 2.51173 2.52926 2.53367 2.54282 2.56250 2.57970 2.58854 2.60839 2.61493 2.64151 2.65704 2.67217 2.69673 2.70004 2.71338 2.72143 2.73471 2.74239 2.75898 2.76124 2.76862 2.77785 2.79348 2.79805 2.81213 2.81778 2.82646 2.83315 2.84425 2.85024 2.85716 2.88027 2.88748 2.90811 2.91859 2.92888 2.93892 2.95329 2.96347 2.96803 2.98647 2.99669 3.05526 3.07502 3.12861 3.14884 3.18317 3.21091 3.22760 3.32273 3.33552 3.34321 3.37857 3.43398 3.44943 3.46147 3.53186 3.54818 3.58691 3.59806 3.61991 3.65977 3.78363 3.79873 3.84896 3.85166 3.86290 3.91347 3.92824 3.94719 4.02969 4.07713 4.09084 4.16408 4.30452 4.31357 4.34937 4.44118 4.83185 4.86791 4.93120 5.00778 5.04365 5.06780 5.07803 5.09161 5.15693 5.26338 5.29058 5.77836 8.12736 17.34011 17.39367 17.48206 23.58686 23.81382 23.85900 23.92321 23.94699 23.97971 24.00844 24.03564 24.08826 24.17996 35.48986 35.55113 49.85326 49.89532 50.02826 189.22862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.806828 -0.188746 -0.333861 -0.357414 -0.057207 -0.428980 -0.374584 -0.203954 1.822884 -1.066124 -0.395379 -0.364268 -0.619028 -0.166492 -0.163632 -0.249613 0.211851 0.417314 0.168180 0.173558 0.160329 0.169453 0.174044 0.164145 0.175271 0.171389 0.173591 0.180442 -0.00000 1.80453417e+00 4.20868009e-01 -8.36501692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5867 1.0697 -2.1262 5.1674 -76.7509 -107.9026 -108.9536 9.9492 -0.7822 -5.9538 21.1182 -10.0336 -11.0846 9.9492 -0.7822 -5.9538 34.5664 33.6642 -7.3043 43.5766 -11.8321 1.1341 -10.7054 -5.5539 -5.7541 -12.4874 -2584.7687 -1330.8175 -443.1544 32.4486 4.5913 39.9140 -32.1158 5.2638 -12.1984 -696.9748 -618.4630 -306.1870 -20.2612 -8.5556 11.1612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1121.8801073 5.105E-9 7.351E-6 14.3744958,-6.3099494,-8.0645464,-9.2028761,0.1367219,-4.3860152 C01 [X(C10H12N2O3S1)] 1.7751787 -0.5471429 0.8261863 -0.000016115 -0.000007842 -0.000019187 0.000004119 0.000003156 -0.000000053 -0.000000978 -0.000001327 -0.000004045 -0.000003126 -0.000009258 0.000003495 -0.000023409 -0.000013588 0.000009578 0.000021090 0.000003365 -0.000003314 0.000007812 -0.000012456 -0.000005851 0.000022535 0.000026139 -0.000003759 -0.000005447 0.000000216 0.000003015 -0.000005773 -0.000001590 0.000004524 0.000001227 0.000006577 -0.000009267 -0.000002409 0.000003205 0.000004049 0.000000170 0.000002855 0.000006027 0.000000209 0.000001239 0.000002310 0.000000690 0.000002884 0.000007113 -0.000000024 0.000004418 0.000004119 0.000002671 -0.000006142 -0.000005763 -0.000002830 0.000000017 -0.000003861 0.000001360 -0.000003817 -0.000002032 0.000002024 0.000002427 0.000001714 0.000004531 0.000002816 -0.000004313 -0.000002202 -0.000009121 -0.000004426 -0.000003098 -0.000002270 -0.000001046 -0.000001791 -0.000003844 -0.000001599 -0.000001822 0.000002836 0.000007420 0.000000345 0.000001401 0.000000098 -0.000000326 0.000004338 0.000009119 0.000000568 0.000003366 0.000005935 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8891,-1.3766,-.0662;-.7478,-1.5992,-1.506;-1.9008,-2.1526,.6397;-.2933,2.3823,.0012;-1.1291,.2805,.2319;.5504,-1.561,.754;-2.5693,.7409,.2213;-.0663,1.1811,.0742;1.3117,.6358,.0522;1.6032,-.6964,.3874;-2.9565,1.3672,-1.117;-2.8597,1.625,1.4322;2.3689,1.4973,-.276;2.921,-1.1533,.4105;3.6799,1.0476,-.2579;3.9526,-.2787,.0943;-3.1466,-.1742,.348;.7931,-2.543,.8818;-4.0327,1.5573,-1.1124;-2.4394,2.3116,-1.2844;-2.734,.6892,-1.944;-3.9376,1.8003,1.4759;-2.3565,2.5885,1.3637;-2.5562,1.1285,2.3563;2.1403,2.5216,-.5405;3.1233,-2.185,.6736;4.4885,1.7206,-.5146;4.9752,-.6369,.1115; Gaussian 16 GINC-GARGANTA APULGAR Optimization bentazon CONF2 water EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8891,-1.3766,-.0662;-.7478,-1.5992,-1.506;-1.9008,-2.1526,.6397;-.2933,2.3823,.0012;-1.1291,.2805,.2319;.5504,-1.561,.754;-2.5693,.7409,.2213;-.0663,1.1811,.0742;1.3117,.6358,.0522;1.6032,-.6964,.3874;-2.9565,1.3672,-1.117;-2.8597,1.625,1.4322;2.3689,1.4973,-.276;2.921,-1.1533,.4105;3.6799,1.0476,-.2579;3.9526,-.2787,.0943;-3.1466,-.1742,.348;.7931,-2.543,.8818;-4.0327,1.5573,-1.1124;-2.4394,2.3116,-1.2844;-2.734,.6892,-1.944;-3.9376,1.8003,1.4759;-2.3565,2.5885,1.3637;-2.5562,1.1285,2.3563;2.1403,2.5216,-.5405;3.1233,-2.185,.6736;4.4885,1.7206,-.5146;4.9752,-.6369,.1115; Optimization bentazon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4637 1.4574 1.7007 1.667 1.2247 1.512 1.402 1.4108 1.0196 1.5274 1.5271 1.0894 1.4821 1.4043 1.4027 1.3949 1.0929 1.0896 1.0923 1.0929 1.0892 1.0921 1.3861 1.0824 1.3889 1.0838 1.3991 1.0829 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.5452 109.5269 112.5716 109.6283 107.589 98.2455 115.464 119.9446 121.7127 116.6629 111.9471 116.4328 111.8668 110.5996 104.3631 114.1508 108.1828 107.0569 119.7505 122.1668 118.0436 122.5796 118.5682 118.8209 119.2422 119.9994 120.7118 108.4974 111.6977 110.9307 108.4921 108.1626 108.9645 108.1851 111.9899 110.7923 108.4405 108.2458 109.0846 120.699 118.6358 120.665 119.4535 119.4818 121.0646 119.6809 120.0987 120.2204 120.6264 119.2899 120.08 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 89.1684 -71.9585 -41.179 157.694 -153.2566 45.6164 60.474 -77.204 -168.4435 53.8784 -54.7396 167.5824 -98.343 133.2082 18.3916 62.4195 -66.0294 179.1541 164.1531 -18.0728 4.2315 -177.9944 37.2311 -145.2322 173.0115 -9.4519 172.5746 -67.8826 53.8976 -60.8825 58.6603 -179.5595 58.171 177.7137 -60.5061 -170.9044 69.6416 -52.3988 61.8962 -57.5578 -179.5982 -57.7927 -177.2467 60.713 167.5482 -10.3905 -10.1688 171.8924 0.3655 -177.1532 178.2992 0.7806 177.403 -2.3965 -0.6146 179.586 -177.6793 2.4045 -0.1794 179.9044 -0.1478 179.8988 179.6476 -0.3058 -0.602 -179.9011 179.3128 0.0137 0.7672 -179.9393 -179.2795 0.0141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00219 0.00246 0.00397 0.00544 0.00915 0.01096 0.01407 0.01690 0.01749 0.02018 0.02129 0.02247 0.02429 0.02759 0.02878 0.03893 0.04359 0.04416 0.04471 0.04569 0.04881 0.05263 0.05675 0.08302 0.10269 0.10801 0.11399 0.11604 0.11867 0.12109 0.12143 0.12406 0.12458 0.12929 0.13628 0.13900 0.14842 0.15064 0.17143 0.17799 0.18919 0.19154 0.19403 0.19987 0.20266 0.20752 0.21512 0.22388 0.24963 0.25615 0.27386 0.29226 0.29842 0.32099 0.32221 0.33500 0.33621 0.33795 0.33865 0.34607 0.34754 0.34832 0.35144 0.35843 0.36032 0.36152 0.36517 0.40224 0.42222 0.43587 0.44699 0.45316 0.46645 0.50511 0.54979 0.58264 0.75637 Angle between quadratic step and forces= 75.47 degrees. 1 2 0.00033369 0.00000008 0.00000006 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.76591 2.75411 3.21387 3.15013 2.31433 2.85729 2.64942 2.66595 1.92670 2.88642 2.88585 2.05869 2.80079 2.65374 2.65079 2.63606 2.06524 2.05911 2.06423 2.06535 2.05822 2.06373 2.61944 2.04535 2.62470 2.04811 2.64399 2.04633 2.04778 2.05155 1.91160 1.96474 1.91337 1.87778 1.71471 2.01523 2.09343 2.12429 2.03615 1.95385 2.03214 1.95244 1.93033 1.82148 1.99231 1.88815 1.86850 2.09004 2.13221 2.06025 2.13942 2.06941 2.07382 2.08117 2.09438 2.10682 1.89364 1.94949 1.93611 1.89354 1.88779 1.90179 1.88819 1.95459 1.93369 1.89264 1.88925 1.90389 2.10659 2.07058 2.10600 2.08486 2.08535 2.11298 2.08883 2.09612 2.09824 2.10533 2.08200 2.09579 1.55628 -1.25591 -0.71871 2.75228 -2.67483 0.79616 1.05547 -1.34746 -2.93989 0.94036 -0.95539 2.92486 -1.71641 2.32492 0.32099 1.08943 -1.15243 3.12683 2.86501 -0.31543 0.07385 -3.10659 0.64981 -2.53478 3.01962 -0.16497 3.01200 -1.18478 0.94069 -1.06260 1.02381 -3.13391 1.01528 3.10169 -1.05603 -2.98285 1.21548 -0.91453 1.08029 -1.00457 -3.13458 -1.00867 -3.09354 1.05964 2.92427 -0.18135 -0.17748 3.00009 0.00638 -3.09191 3.11191 0.01362 3.09627 -0.04183 -0.01073 3.13437 -3.10109 0.04197 -0.00313 3.13992 -0.00258 3.13983 3.13544 -0.00534 -0.01051 -3.13987 3.12960 0.00024 0.01339 -3.14053 -3.12902 0.00025 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00003 -0.00006 0.00011 -0.00005 -0.00001 0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00011 0.00005 -0.00007 0.00012 -0.00001 0.00006 0.00004 0.00003 -0.00003 -0.00009 0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00054 -0.00008 -0.00056 -0.00010 -0.00053 -0.00007 0.00023 -0.00000 0.00022 -0.00001 0.00020 -0.00003 0.00025 0.00031 0.00030 -0.00019 -0.00013 -0.00015 -0.00015 -0.00016 0.00034 0.00034 -0.00012 -0.00015 0.00009 0.00006 -0.00042 -0.00043 -0.00043 -0.00042 -0.00043 -0.00043 -0.00043 -0.00044 -0.00043 0.00065 0.00066 0.00066 0.00065 0.00066 0.00065 0.00064 0.00065 0.00065 0.00022 0.00020 0.00023 0.00021 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00006 0.00011 -0.00005 -0.00001 0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00011 0.00005 -0.00007 0.00012 -0.00001 0.00006 0.00004 0.00003 -0.00003 -0.00009 0.00003 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00054 -0.00008 -0.00056 -0.00010 -0.00053 -0.00007 0.00023 -0.00000 0.00022 -0.00001 0.00020 -0.00003 0.00025 0.00031 0.00030 -0.00019 -0.00013 -0.00015 -0.00015 -0.00016 0.00034 0.00034 -0.00012 -0.00015 0.00009 0.00006 -0.00042 -0.00043 -0.00043 -0.00042 -0.00043 -0.00043 -0.00043 -0.00044 -0.00043 0.00065 0.00066 0.00066 0.00065 0.00066 0.00065 0.00064 0.00065 0.00065 0.00022 0.00020 0.00023 0.00021 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.76590 2.75412 3.21387 3.15017 2.31431 2.85723 2.64952 2.66590 1.92670 2.88645 2.88589 2.05869 2.80074 2.65374 2.65079 2.63606 2.06523 2.05911 2.06423 2.06535 2.05822 2.06373 2.61943 2.04535 2.62470 2.04811 2.64399 2.04633 2.04778 2.05155 1.91164 1.96476 1.91337 1.87777 1.71469 2.01511 2.09347 2.12422 2.03627 1.95384 2.03220 1.95248 1.93036 1.82145 1.99222 1.88818 1.86851 2.09000 2.13226 2.06024 2.13943 2.06939 2.07382 2.08120 2.09437 2.10680 1.89361 1.94946 1.93613 1.89357 1.88780 1.90179 1.88815 1.95457 1.93373 1.89267 1.88925 1.90388 2.10660 2.07057 2.10601 2.08486 2.08534 2.11298 2.08882 2.09612 2.09825 2.10533 2.08200 2.09579 1.55574 -1.25600 -0.71926 2.75218 -2.67536 0.79609 1.05570 -1.34747 -2.93968 0.94034 -0.95519 2.92483 -1.71616 2.32523 0.32129 1.08923 -1.15256 3.12668 2.86486 -0.31559 0.07420 -3.10625 0.64968 -2.53493 3.01971 -0.16490 3.01157 -1.18520 0.94026 -1.06302 1.02339 -3.13433 1.01485 3.10125 -1.05646 -2.98219 1.21614 -0.91387 1.08094 -1.00392 -3.13393 -1.00803 -3.09288 1.06029 2.92449 -0.18115 -0.17725 3.00030 0.00630 -3.09195 3.11186 0.01360 3.09630 -0.04179 -0.01072 3.13438 -3.10104 0.04200 -0.00311 3.13993 -0.00257 3.13983 3.13545 -0.00533 -0.01051 -3.13988 3.12961 0.00024 0.01338 -3.14054 -3.12903 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001434 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.401975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 2 3 5 6 8 7 8 10 18 11 12 17 9 10 13 14 19 20 21 22 23 24 15 25 16 26 16 27 28 1.4637 1.4574 1.7007 1.667 1.2247 1.512 1.402 1.4108 1.0196 1.5274 1.5271 1.0894 1.4821 1.4043 1.4027 1.3949 1.0929 1.0896 1.0923 1.0929 1.0892 1.0921 1.3861 1.0824 1.3889 1.0838 1.3991 1.0829 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 5 1 1 7 1 1 10 5 5 5 11 11 12 4 4 5 8 8 10 6 6 9 7 7 7 19 19 20 7 7 7 22 22 23 9 9 15 10 10 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 7 8 8 10 18 18 11 12 17 12 17 17 5 9 9 10 13 13 9 14 14 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.5452 109.5269 112.5716 109.6283 107.589 98.2455 115.464 119.9446 121.7127 116.6629 111.9471 116.4328 111.8668 110.5996 104.3631 114.1508 108.1828 107.0569 119.7505 122.1668 118.0436 122.5796 118.5682 118.8209 119.2422 119.9994 120.7118 108.4974 111.6977 110.9307 108.4921 108.1626 108.9645 108.1851 111.9899 110.7923 108.4405 108.2458 109.0846 120.699 118.6358 120.665 119.4535 119.4818 121.0646 119.6809 120.0987 120.2204 120.6264 119.2899 120.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 6 6 2 2 3 3 5 5 1 1 1 8 8 8 1 1 7 7 1 1 18 18 5 5 5 12 12 12 17 17 17 5 5 5 11 11 11 17 17 17 4 4 5 5 8 8 13 13 8 8 10 10 6 6 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 10 18 10 18 10 18 11 12 17 11 12 17 4 9 4 9 9 14 9 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 6 14 6 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 89.1684 -71.9585 -41.179 157.694 -153.2566 45.6164 60.474 -77.204 -168.4435 53.8784 -54.7396 167.5824 -98.343 133.2082 18.3916 62.4195 -66.0294 179.1541 164.1531 -18.0728 4.2315 -177.9944 37.2311 -145.2322 173.0115 -9.4519 172.5746 -67.8826 53.8976 -60.8825 58.6603 -179.5595 58.171 177.7137 -60.5061 -170.9044 69.6416 -52.3988 61.8962 -57.5578 -179.5982 -57.7927 -177.2467 60.713 167.5482 -10.3905 -10.1688 171.8924 0.3655 -177.1532 178.2992 0.7806 177.403 -2.3965 -0.6146 179.586 -177.6793 2.4045 -0.1794 179.9044 -0.1478 179.8988 179.6476 -0.3058 -0.602 -179.9011 179.3128 0.0137 0.7672 -179.9393 -179.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 448 A 432 A 432 686 448 63 63 1325.0009928984 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 -0.0314334579 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.463654 0.000000 1.457413 2.497854 0.000000 3.806434 4.281432 4.853585 0.000000 1.700705 2.588191 2.584893 2.273669 0.000000 1.666978 2.606556 2.524119 4.102236 2.546447 0.000000 2.718415 3.431840 2.999116 2.814715 1.512015 3.913442 0.000000 2.690437 3.269785 3.846908 1.224692 1.402012 2.891600 2.545679 0.000000 2.984434 3.415277 4.294186 2.372601 2.473088 2.428554 3.886093 1.482115 0.000000 2.622914 3.150690 3.802852 3.636567 2.905865 1.410761 4.416232 2.531834 1.404298 0.000000 3.592598 3.718790 4.073040 3.061535 2.517849 4.936903 1.527427 3.131587 4.485428 5.226105 0.000000 3.890760 4.846449 3.977186 3.034347 2.498621 4.715797 1.527127 3.137521 4.503690 5.137837 2.563952 0.000000 4.349437 4.562320 5.691261 2.819145 3.738302 3.704213 5.020473 2.480469 1.402737 2.416393 5.392921 5.502004 0.000000 3.846248 4.163118 4.929544 4.795810 4.300117 2.429814 5.810935 3.806046 2.432863 1.394940 6.574994 6.494483 2.793151 0.000000 5.175837 5.307336 6.495491 4.199471 4.894455 4.197979 6.275084 3.763282 2.423718 2.787672 6.699403 6.779107 1.386146 2.422129 0.000000 4.967197 5.137909 6.170179 5.011802 5.114299 3.695241 6.602380 4.275873 2.795109 2.404240 7.204992 7.198720 2.408249 1.388931 1.399140 0.000000 2.591060 3.349910 2.356092 3.846707 2.071287 3.969296 1.089409 3.376389 4.540880 4.778517 2.135029 2.120120 5.796870 6.146341 6.961408 7.104496 0.000000 2.255833 2.994346 2.732729 5.119989 3.476948 1.019568 4.746150 3.906305 3.325876 2.076135 5.774407 5.569338 4.488594 2.584813 4.746059 3.966057 4.627821 0.000000 4.425455 4.572664 4.623694 3.987897 3.444986 5.849081 2.141639 4.157156 5.546861 6.252328 1.092876 2.802713 6.456250 7.617082 7.776523 8.282042 2.432327 6.639061 0.000000 4.182161 4.266783 4.890986 2.502656 2.853324 5.300101 2.179674 2.959003 4.320367 5.309024 1.089633 2.833315 4.979918 6.603934 6.332271 7.033400 3.056840 6.221607 1.771181 0.000000 3.346261 3.061684 3.930123 3.550671 2.734450 4.809366 2.172173 3.381125 4.511661 5.115335 1.092343 3.505723 5.429052 6.396671 6.641518 7.057082 2.483782 5.556301 1.769700 1.775989 0.000000 4.665188 5.533768 4.524733 3.974170 3.427038 5.653384 2.137385 4.163529 5.562183 6.173980 2.805889 1.092939 6.552294 7.543079 7.848518 8.275656 2.407576 6.449481 2.601389 3.182005 3.791950 0.000000 4.463192 5.325395 4.817713 2.481010 2.848573 5.102917 2.182661 2.981360 4.357608 5.236658 2.829363 1.089163 5.119413 6.539172 6.437565 7.045369 3.047732 6.040205 3.162916 2.663811 3.832875 1.770276 0.000000 3.863125 5.062413 3.760651 3.498448 2.696085 4.410399 2.169975 3.377921 4.529075 4.950486 3.504407 1.092079 5.596583 6.244365 6.762420 7.032933 2.465567 5.183815 3.794166 3.829886 4.326377 1.770468 1.776719 0.000000 4.959627 5.123869 6.290581 2.497051 4.038365 4.568527 5.092265 2.654016 2.143451 3.391974 5.257517 5.449291 1.082355 3.875430 2.150175 3.395550 6.000636 5.430289 6.273905 4.644414 5.393111 6.444104 4.883759 5.691157 0.000000 4.159331 4.480948 5.024287 5.743363 4.935290 2.648748 6.416506 4.675825 3.409528 2.146770 7.265554 7.133554 3.876911 1.083815 3.409906 2.158081 6.592464 2.366723 8.270612 7.416016 7.030020 8.147523 7.300046 6.787332 4.959143 0.000000 6.221900 6.278749 7.560234 4.854875 5.847151 5.280845 7.163366 4.624262 3.404456 3.870525 7.477649 7.602274 2.144648 3.401811 1.082873 2.157633 7.913833 5.812422 8.543672 6.995537 7.434466 8.658357 7.150851 7.630238 2.481230 4.304618 0.000000 5.913441 6.024535 7.060866 6.073344 6.174092 4.565772 7.670095 5.359398 3.878741 3.383861 8.272689 8.261107 3.390847 2.139175 2.156777 1.083637 8.138402 4.660143 9.351725 8.100546 8.087998 9.340202 8.107086 8.054712 4.293988 2.478387 2.487309 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7475,1.4592,.1598;-.5736,1.639,1.602;-1.7011,2.3286,-.5176;-.4562,-2.333,.0082;-1.123,-.1666,-.1692;.6933,1.5453,-.6741;-2.5953,-.5104,-.1503;-.1342,-1.1525,-.043;1.2832,-.7198,-.0267;1.6771,.5917,-.3381;-3.0173,-1.1322,1.1795;-2.9684,-1.3423,-1.3754;2.2713,-1.67,.2709;3.027,.942,-.368;3.6139,-1.3264,.2459;3.9884,-.0189,-.0824;-3.0985,.4505,-.2512;1.0127,2.5073,-.7846;-4.1053,-1.2354,1.1842;-2.5759,-2.1183,1.3212;-2.7324,-.492,2.0174;-4.0573,-1.4298,-1.4095;-2.5435,-2.3443,-1.3328;-2.6359,-.8521,-2.2928;1.964,-2.6782,.5172;3.3087,1.9596,-.6124;4.3685,-2.0673,.4788;5.0363,.2566,-.1048; 0.8404684 0.4164261 0.3189428 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.76D-07 NBFU= 431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88010728491 -1121.88010728488 0.000000000037 -1121.88010728 2 1.118376133116e+03 -5.284320218779e+03 1.719086779925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8653 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4419064903. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 93528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.66D-14 1.15D-09 XBig12= 2.09D+02 8.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.66D-14 1.15D-09 XBig12= 3.81D+01 7.76D-01. 84 vectors produced by pass 2 Test12= 2.66D-14 1.15D-09 XBig12= 2.92D-01 7.60D-02. 84 vectors produced by pass 3 Test12= 2.66D-14 1.15D-09 XBig12= 1.14D-03 3.43D-03. 84 vectors produced by pass 4 Test12= 2.66D-14 1.15D-09 XBig12= 3.66D-06 1.42D-04. 76 vectors produced by pass 5 Test12= 2.66D-14 1.15D-09 XBig12= 7.16D-09 6.15D-06. 34 vectors produced by pass 6 Test12= 2.66D-14 1.15D-09 XBig12= 1.05D-11 4.34D-07. 3 vectors produced by pass 7 Test12= 2.66D-14 1.15D-09 XBig12= 1.55D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 533 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.501 -4.185 251.015 3.573 -13.606 162.118 284.615 -4.147 274.548 6.396 -19.383 175.068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10601.500S Tue Apr 4 15:32:22 2023 -89.12122 -19.15837 -19.15466 -19.12399 -14.38800 -14.38397 -10.31522 -10.25214 -10.23002 -10.20809 -10.19489 -10.19419 -10.19167 -10.18419 -10.15920 -10.15865 -8.18050 -6.14319 -6.14300 -6.14224 -1.17079 -1.07636 -1.04907 -0.99105 -0.95427 -0.87492 -0.80594 -0.77977 -0.76993 -0.70064 -0.69269 -0.68042 -0.64203 -0.61682 -0.59534 -0.55622 -0.55403 -0.53113 -0.51128 -0.49301 -0.48654 -0.46776 -0.46489 -0.45732 -0.45021 -0.44453 -0.42565 -0.41242 -0.40581 -0.39712 -0.38385 -0.38324 -0.37460 -0.37142 -0.36662 -0.35949 -0.35579 -0.34496 -0.33124 -0.29768 -0.29119 -0.27775 -0.25315 -0.07283 -0.02904 -0.00585 0.01068 0.01387 0.01878 0.02311 0.03240 0.03486 0.03675 0.04183 0.04709 0.05265 0.05858 0.05936 0.06216 0.06422 0.07265 0.07914 0.08088 0.08520 0.08846 0.09350 0.09909 0.10620 0.11593 0.11705 0.11939 0.12381 0.12420 0.13190 0.13837 0.14150 0.14939 0.15273 0.15345 0.15644 0.15872 0.16361 0.17128 0.17536 0.17893 0.18278 0.19099 0.19472 0.19785 0.20008 0.20284 0.20396 0.21024 0.21178 0.21741 0.22230 0.22373 0.22774 0.23423 0.23755 0.23994 0.24690 0.24996 0.25371 0.25693 0.26426 0.26785 0.27009 0.27316 0.27541 0.27903 0.28453 0.28745 0.29525 0.29960 0.30182 0.30651 0.31179 0.31379 0.32293 0.32556 0.32757 0.33643 0.34110 0.34740 0.35875 0.35990 0.36135 0.37733 0.38400 0.38831 0.39694 0.40192 0.42258 0.42585 0.43291 0.44047 0.44959 0.45794 0.47908 0.48392 0.49019 0.51703 0.51837 0.52816 0.53211 0.53844 0.54598 0.55208 0.55484 0.56425 0.57534 0.58804 0.59300 0.60481 0.61859 0.62385 0.63255 0.64545 0.65065 0.65861 0.66569 0.66902 0.67348 0.68357 0.69463 0.69963 0.70447 0.71191 0.72812 0.73089 0.73632 0.74355 0.74746 0.76221 0.76611 0.77589 0.78945 0.80357 0.82299 0.83531 0.84037 0.85386 0.85492 0.85981 0.87272 0.87724 0.88150 0.90333 0.91275 0.91702 0.93703 0.94279 0.95943 0.98578 0.99026 0.99294 1.00337 1.02548 1.02663 1.03009 1.04347 1.06450 1.07692 1.08049 1.09816 1.10339 1.11498 1.12534 1.13786 1.15151 1.16887 1.17430 1.18696 1.18956 1.20789 1.21956 1.23632 1.24923 1.25984 1.28008 1.29819 1.30682 1.33267 1.35532 1.37299 1.43031 1.44320 1.45514 1.46903 1.47708 1.49117 1.49648 1.50898 1.51433 1.53406 1.54439 1.55414 1.55753 1.56201 1.56531 1.57463 1.59726 1.61142 1.61742 1.62437 1.63401 1.64806 1.65856 1.67498 1.68664 1.69139 1.71477 1.73827 1.74580 1.75495 1.75892 1.76398 1.77670 1.77996 1.80063 1.81490 1.84381 1.84689 1.87056 1.88277 1.90229 1.90692 1.91965 1.92997 1.93831 1.94113 1.95855 1.96996 1.99517 2.00038 2.01564 2.02972 2.05155 2.05348 2.06776 2.07737 2.10265 2.12666 2.17877 2.21109 2.21689 2.23533 2.24679 2.27818 2.29773 2.31966 2.34853 2.37105 2.38861 2.40389 2.42418 2.43046 2.46024 2.47818 2.49169 2.51173 2.52926 2.53367 2.54282 2.56250 2.57970 2.58854 2.60839 2.61493 2.64151 2.65704 2.67217 2.69673 2.70004 2.71338 2.72143 2.73471 2.74239 2.75898 2.76124 2.76862 2.77785 2.79348 2.79805 2.81213 2.81778 2.82646 2.83315 2.84425 2.85024 2.85716 2.88027 2.88748 2.90811 2.91859 2.92888 2.93892 2.95329 2.96347 2.96803 2.98647 2.99669 3.05526 3.07502 3.12861 3.14884 3.18317 3.21091 3.22760 3.32273 3.33552 3.34321 3.37857 3.43398 3.44943 3.46147 3.53186 3.54818 3.58691 3.59806 3.61991 3.65977 3.78363 3.79873 3.84896 3.85166 3.86290 3.91347 3.92824 3.94719 4.02969 4.07713 4.09084 4.16408 4.30452 4.31357 4.34937 4.44118 4.83185 4.86791 4.93120 5.00778 5.04365 5.06780 5.07803 5.09161 5.15693 5.26338 5.29058 5.77836 8.12736 17.34011 17.39367 17.48206 23.58686 23.81382 23.85900 23.92321 23.94699 23.97971 24.00844 24.03564 24.08826 24.17996 35.48986 35.55113 49.85326 49.89532 50.02826 189.22862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.806828 -0.188746 -0.333861 -0.357414 -0.057207 -0.428980 -0.374584 -0.203954 1.822884 -1.066124 -0.395378 -0.364268 -0.619028 -0.166492 -0.163632 -0.249613 0.211851 0.417314 0.168180 0.173558 0.160329 0.169453 0.174044 0.164145 0.175271 0.171389 0.173591 0.180442 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C C C C C 0.806828 -0.188746 -0.333861 -0.357414 -0.057207 -0.011666 -0.162733 -0.203954 1.822884 -1.066124 0.106689 0.143374 -0.443758 0.004897 0.009959 -0.069170 0.00000 1.80453418e+00 4.20868016e-01 -8.36501664e-01 2.84500584e+02 -4.18473087e+00 2.51015144e+02 3.57251171e+00 -1.36061794e+01 1.62117914e+02 -11.9222 -7.0625 -0.0009 0.0009 0.0019 7.6125 30.4405 60.0221 72.2181 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 30.1304 59.9372 72.1825 132.2305 140.0503 185.6880 223.4761 227.3679 239.6919 250.7909 279.7184 304.7429 354.1121 371.2327 403.6425 419.7908 427.1677 478.4307 489.9391 497.4902 507.9397 540.6818 553.7616 567.6893 636.8461 677.8194 705.8759 766.0504 801.6453 842.9902 862.8955 877.1037 886.5566 907.2697 951.1457 961.2516 962.2334 984.7395 1011.8540 1058.8518 1084.8556 1109.9359 1144.3301 1153.7670 1165.7276 1183.5655 1203.4179 1237.2784 1250.3156 1270.1096 1305.8909 1348.1480 1349.1597 1401.1718 1406.7842 1412.7428 1437.3868 1468.1437 1476.7856 1480.3931 1489.6414 1496.3378 1514.1502 1618.2829 1639.2926 1663.3488 3041.5127 3045.4492 3100.7982 3105.3855 3107.9145 3133.3270 3140.1044 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Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8891,-1.3766,-.0662;-.7478,-1.5992,-1.506;-1.9008,-2.1526,.6397;-.2933,2.3823,.0012;-1.1291,.2805,.2319;.5504,-1.561,.754;-2.5693,.7409,.2213;-.0663,1.1811,.0742;1.3117,.6358,.0522;1.6032,-.6964,.3874;-2.9565,1.3672,-1.117;-2.8597,1.625,1.4322;2.3689,1.4973,-.276;2.921,-1.1533,.4105;3.6799,1.0476,-.2579;3.9526,-.2787,.0943;-3.1466,-.1742,.348;.7931,-2.543,.8818;-4.0327,1.5573,-1.1124;-2.4394,2.3116,-1.2844;-2.734,.6892,-1.944;-3.9376,1.8003,1.4759;-2.3565,2.5885,1.3637;-2.5562,1.1285,2.3563;2.1403,2.5216,-.5405;3.1233,-2.185,.6736;4.4885,1.7206,-.5146;4.9752,-.6369,.1115; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bentazon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1325.0009928984 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 -0.0314334579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.463654 0.000000 1.457413 2.497854 0.000000 3.806434 4.281432 4.853585 0.000000 1.700705 2.588191 2.584893 2.273669 0.000000 1.666978 2.606556 2.524119 4.102236 2.546447 0.000000 2.718415 3.431840 2.999116 2.814715 1.512015 3.913442 0.000000 2.690437 3.269785 3.846908 1.224692 1.402012 2.891600 2.545679 0.000000 2.984434 3.415277 4.294186 2.372601 2.473088 2.428554 3.886093 1.482115 0.000000 2.622914 3.150690 3.802852 3.636567 2.905865 1.410761 4.416232 2.531834 1.404298 0.000000 3.592598 3.718790 4.073040 3.061535 2.517849 4.936903 1.527427 3.131587 4.485428 5.226105 0.000000 3.890760 4.846449 3.977186 3.034347 2.498621 4.715797 1.527127 3.137521 4.503690 5.137837 2.563952 0.000000 4.349437 4.562320 5.691261 2.819145 3.738302 3.704213 5.020473 2.480469 1.402737 2.416393 5.392921 5.502004 0.000000 3.846248 4.163118 4.929544 4.795810 4.300117 2.429814 5.810935 3.806046 2.432863 1.394940 6.574994 6.494483 2.793151 0.000000 5.175837 5.307336 6.495491 4.199471 4.894455 4.197979 6.275084 3.763282 2.423718 2.787672 6.699403 6.779107 1.386146 2.422129 0.000000 4.967197 5.137909 6.170179 5.011802 5.114299 3.695241 6.602380 4.275873 2.795109 2.404240 7.204992 7.198720 2.408249 1.388931 1.399140 0.000000 2.591060 3.349910 2.356092 3.846707 2.071287 3.969296 1.089409 3.376389 4.540880 4.778517 2.135029 2.120120 5.796870 6.146341 6.961408 7.104496 0.000000 2.255833 2.994346 2.732729 5.119989 3.476948 1.019568 4.746150 3.906305 3.325876 2.076135 5.774407 5.569338 4.488594 2.584813 4.746059 3.966057 4.627821 0.000000 4.425455 4.572664 4.623694 3.987897 3.444986 5.849081 2.141639 4.157156 5.546861 6.252328 1.092876 2.802713 6.456250 7.617082 7.776523 8.282042 2.432327 6.639061 0.000000 4.182161 4.266783 4.890986 2.502656 2.853324 5.300101 2.179674 2.959003 4.320367 5.309024 1.089633 2.833315 4.979918 6.603934 6.332271 7.033400 3.056840 6.221607 1.771181 0.000000 3.346261 3.061684 3.930123 3.550671 2.734450 4.809366 2.172173 3.381125 4.511661 5.115335 1.092343 3.505723 5.429052 6.396671 6.641518 7.057082 2.483782 5.556301 1.769700 1.775989 0.000000 4.665188 5.533768 4.524733 3.974170 3.427038 5.653384 2.137385 4.163529 5.562183 6.173980 2.805889 1.092939 6.552294 7.543079 7.848518 8.275656 2.407576 6.449481 2.601389 3.182005 3.791950 0.000000 4.463192 5.325395 4.817713 2.481010 2.848573 5.102917 2.182661 2.981360 4.357608 5.236658 2.829363 1.089163 5.119413 6.539172 6.437565 7.045369 3.047732 6.040205 3.162916 2.663811 3.832875 1.770276 0.000000 3.863125 5.062413 3.760651 3.498448 2.696085 4.410399 2.169975 3.377921 4.529075 4.950486 3.504407 1.092079 5.596583 6.244365 6.762420 7.032933 2.465567 5.183815 3.794166 3.829886 4.326377 1.770468 1.776719 0.000000 4.959627 5.123869 6.290581 2.497051 4.038365 4.568527 5.092265 2.654016 2.143451 3.391974 5.257517 5.449291 1.082355 3.875430 2.150175 3.395550 6.000636 5.430289 6.273905 4.644414 5.393111 6.444104 4.883759 5.691157 0.000000 4.159331 4.480948 5.024287 5.743363 4.935290 2.648748 6.416506 4.675825 3.409528 2.146770 7.265554 7.133554 3.876911 1.083815 3.409906 2.158081 6.592464 2.366723 8.270612 7.416016 7.030020 8.147523 7.300046 6.787332 4.959143 0.000000 6.221900 6.278749 7.560234 4.854875 5.847151 5.280845 7.163366 4.624262 3.404456 3.870525 7.477649 7.602274 2.144648 3.401811 1.082873 2.157633 7.913833 5.812422 8.543672 6.995537 7.434466 8.658357 7.150851 7.630238 2.481230 4.304618 0.000000 5.913441 6.024535 7.060866 6.073344 6.174092 4.565772 7.670095 5.359398 3.878741 3.383861 8.272689 8.261107 3.390847 2.139175 2.156777 1.083637 8.138402 4.660143 9.351725 8.100546 8.087998 9.340202 8.107086 8.054712 4.293988 2.478387 2.487309 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7475,1.4592,.1598;-.5736,1.639,1.602;-1.7011,2.3286,-.5176;-.4562,-2.333,.0082;-1.123,-.1666,-.1692;.6933,1.5453,-.6741;-2.5953,-.5104,-.1503;-.1342,-1.1525,-.043;1.2832,-.7198,-.0267;1.6771,.5917,-.3381;-3.0173,-1.1322,1.1795;-2.9684,-1.3423,-1.3754;2.2713,-1.67,.2709;3.027,.942,-.368;3.6139,-1.3264,.2459;3.9884,-.0189,-.0824;-3.0985,.4505,-.2512;1.0127,2.5073,-.7846;-4.1053,-1.2354,1.1842;-2.5759,-2.1183,1.3212;-2.7324,-.492,2.0174;-4.0573,-1.4298,-1.4095;-2.5435,-2.3443,-1.3328;-2.6359,-.8521,-2.2928;1.964,-2.6782,.5172;3.3087,1.9596,-.6124;4.3685,-2.0673,.4788;5.0363,.2566,-.1048; 0.8404684 0.4164261 0.3189428 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.76D-07 NBFU= 431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88010728497 -1121.88010728493 0.000000000040 -1121.88010728 2 1.118376133015e+03 -5.284320217834e+03 1.719086779081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT212.100S Tue Apr 4 15:32:50 2023 -89.12122 -19.15837 -19.15466 -19.12399 -14.38800 -14.38397 -10.31522 -10.25214 -10.23002 -10.20809 -10.19489 -10.19419 -10.19167 -10.18419 -10.15920 -10.15865 -8.18050 -6.14319 -6.14300 -6.14224 -1.17079 -1.07636 -1.04907 -0.99105 -0.95427 -0.87492 -0.80594 -0.77977 -0.76993 -0.70064 -0.69269 -0.68042 -0.64203 -0.61682 -0.59534 -0.55622 -0.55403 -0.53113 -0.51128 -0.49301 -0.48654 -0.46776 -0.46489 -0.45732 -0.45021 -0.44453 -0.42565 -0.41242 -0.40581 -0.39712 -0.38385 -0.38324 -0.37460 -0.37142 -0.36662 -0.35949 -0.35579 -0.34496 -0.33124 -0.29768 -0.29119 -0.27775 -0.25315 -0.07283 -0.02904 -0.00585 0.01068 0.01387 0.01878 0.02311 0.03240 0.03486 0.03675 0.04183 0.04709 0.05265 0.05858 0.05936 0.06216 0.06422 0.07265 0.07914 0.08088 0.08520 0.08846 0.09350 0.09909 0.10620 0.11593 0.11705 0.11939 0.12381 0.12420 0.13190 0.13837 0.14150 0.14939 0.15273 0.15345 0.15644 0.15872 0.16361 0.17128 0.17536 0.17893 0.18278 0.19099 0.19472 0.19785 0.20008 0.20284 0.20396 0.21024 0.21178 0.21741 0.22230 0.22373 0.22774 0.23423 0.23755 0.23994 0.24690 0.24996 0.25371 0.25693 0.26426 0.26785 0.27009 0.27316 0.27541 0.27903 0.28453 0.28745 0.29525 0.29960 0.30182 0.30651 0.31179 0.31379 0.32293 0.32556 0.32757 0.33643 0.34110 0.34740 0.35875 0.35990 0.36135 0.37733 0.38400 0.38831 0.39694 0.40192 0.42258 0.42585 0.43291 0.44047 0.44959 0.45794 0.47908 0.48392 0.49019 0.51703 0.51837 0.52816 0.53211 0.53844 0.54598 0.55208 0.55484 0.56425 0.57534 0.58804 0.59300 0.60481 0.61859 0.62385 0.63255 0.64545 0.65065 0.65861 0.66569 0.66902 0.67348 0.68357 0.69463 0.69963 0.70447 0.71191 0.72812 0.73089 0.73632 0.74355 0.74746 0.76221 0.76611 0.77589 0.78945 0.80357 0.82299 0.83531 0.84037 0.85386 0.85492 0.85981 0.87272 0.87724 0.88150 0.90333 0.91275 0.91702 0.93703 0.94279 0.95943 0.98578 0.99026 0.99294 1.00337 1.02548 1.02663 1.03009 1.04347 1.06450 1.07692 1.08049 1.09816 1.10339 1.11498 1.12534 1.13786 1.15151 1.16887 1.17430 1.18696 1.18956 1.20789 1.21956 1.23632 1.24923 1.25984 1.28008 1.29819 1.30682 1.33267 1.35532 1.37299 1.43031 1.44320 1.45514 1.46903 1.47708 1.49117 1.49648 1.50898 1.51433 1.53406 1.54439 1.55414 1.55753 1.56201 1.56531 1.57463 1.59726 1.61142 1.61742 1.62437 1.63401 1.64806 1.65856 1.67498 1.68664 1.69139 1.71477 1.73827 1.74580 1.75495 1.75892 1.76398 1.77670 1.77996 1.80063 1.81490 1.84381 1.84689 1.87056 1.88277 1.90229 1.90692 1.91965 1.92997 1.93831 1.94113 1.95855 1.96996 1.99517 2.00038 2.01564 2.02972 2.05155 2.05348 2.06776 2.07737 2.10265 2.12666 2.17877 2.21109 2.21689 2.23533 2.24679 2.27818 2.29773 2.31966 2.34853 2.37105 2.38861 2.40389 2.42418 2.43046 2.46024 2.47818 2.49169 2.51173 2.52926 2.53367 2.54282 2.56250 2.57970 2.58854 2.60839 2.61493 2.64151 2.65704 2.67217 2.69673 2.70004 2.71338 2.72143 2.73471 2.74239 2.75898 2.76124 2.76862 2.77785 2.79348 2.79805 2.81213 2.81778 2.82646 2.83315 2.84425 2.85024 2.85716 2.88027 2.88748 2.90811 2.91859 2.92888 2.93892 2.95329 2.96347 2.96803 2.98647 2.99669 3.05526 3.07502 3.12861 3.14884 3.18317 3.21091 3.22760 3.32273 3.33552 3.34321 3.37857 3.43398 3.44943 3.46147 3.53186 3.54818 3.58691 3.59806 3.61991 3.65977 3.78363 3.79873 3.84896 3.85166 3.86290 3.91347 3.92824 3.94719 4.02969 4.07713 4.09084 4.16408 4.30452 4.31357 4.34937 4.44118 4.83185 4.86791 4.93120 5.00778 5.04365 5.06780 5.07803 5.09161 5.15693 5.26338 5.29058 5.77836 8.12736 17.34011 17.39367 17.48206 23.58686 23.81382 23.85900 23.92321 23.94699 23.97971 24.00844 24.03564 24.08826 24.17996 35.48986 35.55113 49.85326 49.89532 50.02826 189.22862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.806828 -0.188746 -0.333861 -0.357414 -0.057207 -0.428980 -0.374584 -0.203954 1.822884 -1.066124 -0.395378 -0.364268 -0.619028 -0.166492 -0.163632 -0.249613 0.211851 0.417314 0.168180 0.173558 0.160329 0.169453 0.174044 0.164145 0.175271 0.171389 0.173591 0.180442 -0.00000 4.5867 1.0697 -2.1262 5.1674 -76.7509 -107.9026 -108.9536 9.9492 -0.7822 -5.9538 21.1182 -10.0336 -11.0846 9.9492 -0.7822 -5.9538 34.5664 33.6642 -7.3043 43.5766 -11.8321 1.1341 -10.7054 -5.5539 -5.7541 -12.4874 -2584.7687 -1330.8175 -443.1544 32.4486 4.5913 39.9140 -32.1158 5.2638 -12.1984 -696.9748 -618.4630 -306.1870 -20.2612 -8.5556 11.1612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bentazon CONF2water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8801073 RMSD=5.414e-10 Dipole=1.7751787,-0.5471429,0.8261863 Quadrupole=14.3744962,-6.3099492,-8.064547,-9.2028759,0.1367217,-4.3860154 PG=C01 [X(C10H12N2O3S1)] 0 -0.889056435 -1.3765872695 -0.0662426445 0 -0.7477618896 -1.5992019976 -1.5059514253 0 -1.9007554359 -2.1526235107 0.6396500218 0 -0.2933298061 2.3823355801 0.0012022726 0 -1.1291357193 0.2804823731 0.2318847272 0 0.5503778241 -1.5609822872 0.7540275076 0 -2.5692933679 0.7409398938 0.2212674762 0 -0.0662696184 1.1810951256 0.0742421678 0 1.311693514 0.6357561828 0.0521630619 0 1.6031755788 -0.6964159611 0.3874357363 0 -2.9564585801 1.3672365046 -1.1169740465 0 -2.8596671862 1.6249998149 1.4321509374 0 2.3689008933 1.4973154917 -0.2760116071 0 2.9209849876 -1.153255552 0.410549471 0 3.679947379 1.0476140862 -0.2579256913 0 3.9526360382 -0.2787297713 0.0942743037 0 -3.1465587487 -0.1742207627 0.3479897047 0 0.7930938763 -2.5429651157 0.8817637404 0 -4.0326634696 1.5573444978 -1.1123924426 0 -2.4393872924 2.3116477597 -1.2843820603 0 -2.7339720488 0.6892384019 -1.9440366475 0 -3.9375756157 1.8002590671 1.4758840194 0 -2.3564566643 2.5885199688 1.3637026858 0 -2.55620217 1.1285304403 2.3563071744 0 2.1402623189 2.521639267 -0.5405424595 0 3.1233123306 -2.1850088424 0.6736150645 0 4.4885041151 1.7206480231 -0.514588944 0 4.9752410308 -0.636852771 0.1114977684 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8891,-1.3766,-.0662;-.7478,-1.5992,-1.506;-1.9008,-2.1526,.6397;-.2933,2.3823,.0012;-1.1291,.2805,.2319;.5504,-1.561,.754;-2.5693,.7409,.2213;-.0663,1.1811,.0742;1.3117,.6358,.0522;1.6032,-.6964,.3874;-2.9565,1.3672,-1.117;-2.8597,1.625,1.4322;2.3689,1.4973,-.276;2.921,-1.1533,.4105;3.6799,1.0476,-.2579;3.9526,-.2787,.0943;-3.1466,-.1742,.348;.7931,-2.543,.8818;-4.0327,1.5573,-1.1124;-2.4394,2.3116,-1.2844;-2.734,.6892,-1.944;-3.9376,1.8003,1.4759;-2.3565,2.5885,1.3637;-2.5562,1.1285,2.3563;2.1403,2.5216,-.5405;3.1233,-2.185,.6736;4.4885,1.7206,-.5146;4.9752,-.6369,.1115; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bentazon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 448 A 432 A 432 686 448 63 63 1325.0009928984 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 -0.0314334579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.463654 0.000000 1.457413 2.497854 0.000000 3.806434 4.281432 4.853585 0.000000 1.700705 2.588191 2.584893 2.273669 0.000000 1.666978 2.606556 2.524119 4.102236 2.546447 0.000000 2.718415 3.431840 2.999116 2.814715 1.512015 3.913442 0.000000 2.690437 3.269785 3.846908 1.224692 1.402012 2.891600 2.545679 0.000000 2.984434 3.415277 4.294186 2.372601 2.473088 2.428554 3.886093 1.482115 0.000000 2.622914 3.150690 3.802852 3.636567 2.905865 1.410761 4.416232 2.531834 1.404298 0.000000 3.592598 3.718790 4.073040 3.061535 2.517849 4.936903 1.527427 3.131587 4.485428 5.226105 0.000000 3.890760 4.846449 3.977186 3.034347 2.498621 4.715797 1.527127 3.137521 4.503690 5.137837 2.563952 0.000000 4.349437 4.562320 5.691261 2.819145 3.738302 3.704213 5.020473 2.480469 1.402737 2.416393 5.392921 5.502004 0.000000 3.846248 4.163118 4.929544 4.795810 4.300117 2.429814 5.810935 3.806046 2.432863 1.394940 6.574994 6.494483 2.793151 0.000000 5.175837 5.307336 6.495491 4.199471 4.894455 4.197979 6.275084 3.763282 2.423718 2.787672 6.699403 6.779107 1.386146 2.422129 0.000000 4.967197 5.137909 6.170179 5.011802 5.114299 3.695241 6.602380 4.275873 2.795109 2.404240 7.204992 7.198720 2.408249 1.388931 1.399140 0.000000 2.591060 3.349910 2.356092 3.846707 2.071287 3.969296 1.089409 3.376389 4.540880 4.778517 2.135029 2.120120 5.796870 6.146341 6.961408 7.104496 0.000000 2.255833 2.994346 2.732729 5.119989 3.476948 1.019568 4.746150 3.906305 3.325876 2.076135 5.774407 5.569338 4.488594 2.584813 4.746059 3.966057 4.627821 0.000000 4.425455 4.572664 4.623694 3.987897 3.444986 5.849081 2.141639 4.157156 5.546861 6.252328 1.092876 2.802713 6.456250 7.617082 7.776523 8.282042 2.432327 6.639061 0.000000 4.182161 4.266783 4.890986 2.502656 2.853324 5.300101 2.179674 2.959003 4.320367 5.309024 1.089633 2.833315 4.979918 6.603934 6.332271 7.033400 3.056840 6.221607 1.771181 0.000000 3.346261 3.061684 3.930123 3.550671 2.734450 4.809366 2.172173 3.381125 4.511661 5.115335 1.092343 3.505723 5.429052 6.396671 6.641518 7.057082 2.483782 5.556301 1.769700 1.775989 0.000000 4.665188 5.533768 4.524733 3.974170 3.427038 5.653384 2.137385 4.163529 5.562183 6.173980 2.805889 1.092939 6.552294 7.543079 7.848518 8.275656 2.407576 6.449481 2.601389 3.182005 3.791950 0.000000 4.463192 5.325395 4.817713 2.481010 2.848573 5.102917 2.182661 2.981360 4.357608 5.236658 2.829363 1.089163 5.119413 6.539172 6.437565 7.045369 3.047732 6.040205 3.162916 2.663811 3.832875 1.770276 0.000000 3.863125 5.062413 3.760651 3.498448 2.696085 4.410399 2.169975 3.377921 4.529075 4.950486 3.504407 1.092079 5.596583 6.244365 6.762420 7.032933 2.465567 5.183815 3.794166 3.829886 4.326377 1.770468 1.776719 0.000000 4.959627 5.123869 6.290581 2.497051 4.038365 4.568527 5.092265 2.654016 2.143451 3.391974 5.257517 5.449291 1.082355 3.875430 2.150175 3.395550 6.000636 5.430289 6.273905 4.644414 5.393111 6.444104 4.883759 5.691157 0.000000 4.159331 4.480948 5.024287 5.743363 4.935290 2.648748 6.416506 4.675825 3.409528 2.146770 7.265554 7.133554 3.876911 1.083815 3.409906 2.158081 6.592464 2.366723 8.270612 7.416016 7.030020 8.147523 7.300046 6.787332 4.959143 0.000000 6.221900 6.278749 7.560234 4.854875 5.847151 5.280845 7.163366 4.624262 3.404456 3.870525 7.477649 7.602274 2.144648 3.401811 1.082873 2.157633 7.913833 5.812422 8.543672 6.995537 7.434466 8.658357 7.150851 7.630238 2.481230 4.304618 0.000000 5.913441 6.024535 7.060866 6.073344 6.174092 4.565772 7.670095 5.359398 3.878741 3.383861 8.272689 8.261107 3.390847 2.139175 2.156777 1.083637 8.138402 4.660143 9.351725 8.100546 8.087998 9.340202 8.107086 8.054712 4.293988 2.478387 2.487309 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7475,1.4592,.1598;-.5736,1.639,1.602;-1.7011,2.3286,-.5176;-.4562,-2.333,.0082;-1.123,-.1666,-.1692;.6933,1.5453,-.6741;-2.5953,-.5104,-.1503;-.1342,-1.1525,-.043;1.2832,-.7198,-.0267;1.6771,.5917,-.3381;-3.0173,-1.1322,1.1795;-2.9684,-1.3423,-1.3754;2.2713,-1.67,.2709;3.027,.942,-.368;3.6139,-1.3264,.2459;3.9884,-.0189,-.0824;-3.0985,.4505,-.2512;1.0127,2.5073,-.7846;-4.1053,-1.2354,1.1842;-2.5759,-2.1183,1.3212;-2.7324,-.492,2.0174;-4.0573,-1.4298,-1.4095;-2.5435,-2.3443,-1.3328;-2.6359,-.8521,-2.2928;1.964,-2.6782,.5172;3.3087,1.9596,-.6124;4.3685,-2.0673,.4788;5.0363,.2566,-.1048; 0.8404684 0.4164261 0.3189428 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 432 RedAO= T EigKep= 1.41D-06 NBF= 432 NBsUse= 431 1.00D-06 EigRej= 6.76D-07 NBFU= 431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 448 448 448 448 448 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88010728497 -1121.88010728494 0.000000000027 -1121.88010728 2 1.118376133015e+03 -5.284320217834e+03 1.719086779081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324210859 LenY= 11324009707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2141 294.22 0.0686 0.000 62 65 -0.14604 63 64 0.68520 -1121.72524334 2 Singlet-A 4.7175 262.82 0.0052 0.000 60 64 0.47367 61 64 0.46724 62 64 -0.18836 3 Singlet-A 5.0004 247.95 0.1802 0.000 61 64 0.22436 62 64 0.60656 63 65 0.25361 4 Singlet-A 5.4121 229.09 0.0413 0.000 60 64 0.50750 61 64 -0.46336 62 64 0.11126 5 Singlet-A 5.7017 217.45 0.6055 0.000 62 64 -0.25205 62 65 0.10904 63 65 0.61639 6 Singlet-A 5.9068 209.90 0.0226 0.000 59 64 -0.13572 62 65 -0.29204 63 66 0.59436 63 67 0.14563 7 Singlet-A 6.0771 204.02 0.0494 0.000 59 64 0.36318 62 65 0.41675 63 65 -0.11596 63 66 0.34200 63 67 -0.15755 8 Singlet-A 6.3197 196.19 0.1101 0.000 59 64 0.53045 62 65 -0.19437 63 67 0.36044 9 Singlet-A 6.3654 194.78 0.0045 0.000 60 65 0.18839 61 65 0.65066 63 67 -0.16329 10 Singlet-A 6.4550 192.07 0.0560 0.000 59 64 -0.17414 61 65 0.16108 62 65 0.20790 63 67 0.44660 63 68 -0.16098 63 69 0.14955 63 70 -0.33542 PT5897.900S Tue Apr 4 15:45:22 2023 -89.12122 -19.15837 -19.15466 -19.12399 -14.38800 -14.38397 -10.31522 -10.25214 -10.23002 -10.20809 -10.19489 -10.19419 -10.19167 -10.18419 -10.15920 -10.15865 -8.18050 -6.14319 -6.14300 -6.14224 -1.17079 -1.07636 -1.04907 -0.99105 -0.95427 -0.87492 -0.80594 -0.77977 -0.76993 -0.70064 -0.69269 -0.68042 -0.64203 -0.61682 -0.59534 -0.55622 -0.55403 -0.53113 -0.51128 -0.49301 -0.48654 -0.46776 -0.46489 -0.45732 -0.45021 -0.44453 -0.42565 -0.41242 -0.40581 -0.39712 -0.38385 -0.38324 -0.37460 -0.37142 -0.36662 -0.35949 -0.35579 -0.34496 -0.33124 -0.29768 -0.29119 -0.27775 -0.25315 -0.07283 -0.02904 -0.00585 0.01068 0.01387 0.01878 0.02311 0.03240 0.03486 0.03675 0.04183 0.04709 0.05265 0.05858 0.05936 0.06216 0.06422 0.07265 0.07914 0.08088 0.08520 0.08846 0.09350 0.09909 0.10620 0.11593 0.11705 0.11939 0.12381 0.12420 0.13190 0.13837 0.14150 0.14939 0.15273 0.15345 0.15644 0.15872 0.16361 0.17128 0.17536 0.17893 0.18278 0.19099 0.19472 0.19785 0.20008 0.20284 0.20396 0.21024 0.21178 0.21741 0.22230 0.22373 0.22774 0.23423 0.23755 0.23994 0.24690 0.24996 0.25371 0.25693 0.26426 0.26785 0.27009 0.27316 0.27541 0.27903 0.28453 0.28745 0.29525 0.29960 0.30182 0.30651 0.31179 0.31379 0.32293 0.32556 0.32757 0.33643 0.34110 0.34740 0.35875 0.35990 0.36135 0.37733 0.38400 0.38831 0.39694 0.40192 0.42258 0.42585 0.43291 0.44047 0.44959 0.45794 0.47908 0.48392 0.49019 0.51703 0.51837 0.52816 0.53211 0.53844 0.54598 0.55208 0.55484 0.56425 0.57534 0.58804 0.59300 0.60481 0.61859 0.62385 0.63255 0.64545 0.65065 0.65861 0.66569 0.66902 0.67348 0.68357 0.69463 0.69963 0.70447 0.71191 0.72812 0.73089 0.73632 0.74355 0.74746 0.76221 0.76611 0.77589 0.78945 0.80357 0.82299 0.83531 0.84037 0.85386 0.85492 0.85981 0.87272 0.87724 0.88150 0.90333 0.91275 0.91702 0.93703 0.94279 0.95943 0.98578 0.99026 0.99294 1.00337 1.02548 1.02663 1.03009 1.04347 1.06450 1.07692 1.08049 1.09816 1.10339 1.11498 1.12534 1.13786 1.15151 1.16887 1.17430 1.18696 1.18956 1.20789 1.21956 1.23632 1.24923 1.25984 1.28008 1.29819 1.30682 1.33267 1.35532 1.37299 1.43031 1.44320 1.45514 1.46903 1.47708 1.49117 1.49648 1.50898 1.51433 1.53406 1.54439 1.55414 1.55753 1.56201 1.56531 1.57463 1.59726 1.61142 1.61742 1.62437 1.63401 1.64806 1.65856 1.67498 1.68664 1.69139 1.71477 1.73827 1.74580 1.75495 1.75892 1.76398 1.77670 1.77996 1.80063 1.81490 1.84381 1.84689 1.87056 1.88277 1.90229 1.90692 1.91965 1.92997 1.93831 1.94113 1.95855 1.96996 1.99517 2.00038 2.01564 2.02972 2.05155 2.05348 2.06776 2.07737 2.10265 2.12666 2.17877 2.21109 2.21689 2.23533 2.24679 2.27818 2.29773 2.31966 2.34853 2.37105 2.38861 2.40389 2.42418 2.43046 2.46024 2.47818 2.49169 2.51173 2.52926 2.53367 2.54282 2.56250 2.57970 2.58854 2.60839 2.61493 2.64151 2.65704 2.67217 2.69673 2.70004 2.71338 2.72143 2.73471 2.74239 2.75898 2.76124 2.76862 2.77785 2.79348 2.79805 2.81213 2.81778 2.82646 2.83315 2.84425 2.85024 2.85716 2.88027 2.88748 2.90811 2.91859 2.92888 2.93892 2.95329 2.96347 2.96803 2.98647 2.99669 3.05526 3.07502 3.12861 3.14884 3.18317 3.21091 3.22760 3.32273 3.33552 3.34321 3.37857 3.43398 3.44943 3.46147 3.53186 3.54818 3.58691 3.59806 3.61991 3.65977 3.78363 3.79873 3.84896 3.85166 3.86290 3.91347 3.92824 3.94719 4.02969 4.07713 4.09084 4.16408 4.30452 4.31357 4.34937 4.44118 4.83185 4.86791 4.93120 5.00778 5.04365 5.06780 5.07803 5.09161 5.15693 5.26338 5.29058 5.77836 8.12736 17.34011 17.39367 17.48206 23.58686 23.81382 23.85900 23.92321 23.94699 23.97971 24.00844 24.03564 24.08826 24.17996 35.48986 35.55113 49.85326 49.89532 50.02826 189.22862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.806828 -0.188746 -0.333861 -0.357414 -0.057207 -0.428980 -0.374584 -0.203954 1.822884 -1.066124 -0.395378 -0.364268 -0.619028 -0.166492 -0.163632 -0.249613 0.211851 0.417314 0.168180 0.173558 0.160329 0.169453 0.174044 0.164145 0.175271 0.171389 0.173591 0.180442 -0.00000 4.5867 1.0697 -2.1262 5.1674 -76.7509 -107.9026 -108.9536 9.9492 -0.7822 -5.9538 21.1182 -10.0336 -11.0846 9.9492 -0.7822 -5.9538 34.5664 33.6642 -7.3043 43.5766 -11.8321 1.1341 -10.7054 -5.5539 -5.7541 -12.4874 -2584.7687 -1330.8175 -443.1544 32.4486 4.5913 39.9140 -32.1158 5.2638 -12.1984 -696.9748 -618.4630 -306.1870 -20.2612 -8.5556 11.1612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-04-04T00:00:00.000 0 Electronic spectrum bentazon CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.8801073 RMSD=5.601e-10 PG=C01 [X(C10H12N2O3S1)] 0 -0.889056435 -1.3765872695 -0.0662426445 0 -0.7477618896 -1.5992019976 -1.5059514253 0 -1.9007554359 -2.1526235107 0.6396500218 0 -0.2933298061 2.3823355801 0.0012022726 0 -1.1291357193 0.2804823731 0.2318847272 0 0.5503778241 -1.5609822872 0.7540275076 0 -2.5692933679 0.7409398938 0.2212674762 0 -0.0662696184 1.1810951256 0.0742421678 0 1.311693514 0.6357561828 0.0521630619 0 1.6031755788 -0.6964159611 0.3874357363 0 -2.9564585801 1.3672365046 -1.1169740465 0 -2.8596671862 1.6249998149 1.4321509374 0 2.3689008933 1.4973154917 -0.2760116071 0 2.9209849876 -1.153255552 0.410549471 0 3.679947379 1.0476140862 -0.2579256913 0 3.9526360382 -0.2787297713 0.0942743037 0 -3.1465587487 -0.1742207627 0.3479897047 0 0.7930938763 -2.5429651157 0.8817637404 0 -4.0326634696 1.5573444978 -1.1123924426 0 -2.4393872924 2.3116477597 -1.2843820603 0 -2.7339720488 0.6892384019 -1.9440366475 0 -3.9375756157 1.8002590671 1.4758840194 0 -2.3564566643 2.5885199688 1.3637026858 0 -2.55620217 1.1285304403 2.3563071744 0 2.1402623189 2.521639267 -0.5405424595 0 3.1233123306 -2.1850088424 0.6736150645 0 4.4885041151 1.7206480231 -0.514588944 0 4.9752410308 -0.636852771 0.1114977684 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H12N2O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8891,-1.3766,-.0662;-.7478,-1.5992,-1.506;-1.9008,-2.1526,.6397;-.2933,2.3823,.0012;-1.1291,.2805,.2319;.5504,-1.561,.754;-2.5693,.7409,.2213;-.0663,1.1811,.0742;1.3117,.6358,.0522;1.6032,-.6964,.3874;-2.9565,1.3672,-1.117;-2.8597,1.625,1.4322;2.3689,1.4973,-.276;2.921,-1.1533,.4105;3.6799,1.0476,-.2579;3.9526,-.2787,.0943;-3.1466,-.1742,.348;.7931,-2.543,.8818;-4.0327,1.5573,-1.1124;-2.4394,2.3116,-1.2844;-2.734,.6892,-1.944;-3.9376,1.8003,1.4759;-2.3565,2.5885,1.3637;-2.5562,1.1285,2.3563;2.1403,2.5216,-.5405;3.1233,-2.185,.6736;4.4885,1.7206,-.5146;4.9752,-.6369,.1115; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bentazon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 836 A 740 A 740 1074 836 63 63 1325.0009928984 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 -0.0314334579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.463654 0.000000 1.457413 2.497854 0.000000 3.806434 4.281432 4.853585 0.000000 1.700705 2.588191 2.584893 2.273669 0.000000 1.666978 2.606556 2.524119 4.102236 2.546447 0.000000 2.718415 3.431840 2.999116 2.814715 1.512015 3.913442 0.000000 2.690437 3.269785 3.846908 1.224692 1.402012 2.891600 2.545679 0.000000 2.984434 3.415277 4.294186 2.372601 2.473088 2.428554 3.886093 1.482115 0.000000 2.622914 3.150690 3.802852 3.636567 2.905865 1.410761 4.416232 2.531834 1.404298 0.000000 3.592598 3.718790 4.073040 3.061535 2.517849 4.936903 1.527427 3.131587 4.485428 5.226105 0.000000 3.890760 4.846449 3.977186 3.034347 2.498621 4.715797 1.527127 3.137521 4.503690 5.137837 2.563952 0.000000 4.349437 4.562320 5.691261 2.819145 3.738302 3.704213 5.020473 2.480469 1.402737 2.416393 5.392921 5.502004 0.000000 3.846248 4.163118 4.929544 4.795810 4.300117 2.429814 5.810935 3.806046 2.432863 1.394940 6.574994 6.494483 2.793151 0.000000 5.175837 5.307336 6.495491 4.199471 4.894455 4.197979 6.275084 3.763282 2.423718 2.787672 6.699403 6.779107 1.386146 2.422129 0.000000 4.967197 5.137909 6.170179 5.011802 5.114299 3.695241 6.602380 4.275873 2.795109 2.404240 7.204992 7.198720 2.408249 1.388931 1.399140 0.000000 2.591060 3.349910 2.356092 3.846707 2.071287 3.969296 1.089409 3.376389 4.540880 4.778517 2.135029 2.120120 5.796870 6.146341 6.961408 7.104496 0.000000 2.255833 2.994346 2.732729 5.119989 3.476948 1.019568 4.746150 3.906305 3.325876 2.076135 5.774407 5.569338 4.488594 2.584813 4.746059 3.966057 4.627821 0.000000 4.425455 4.572664 4.623694 3.987897 3.444986 5.849081 2.141639 4.157156 5.546861 6.252328 1.092876 2.802713 6.456250 7.617082 7.776523 8.282042 2.432327 6.639061 0.000000 4.182161 4.266783 4.890986 2.502656 2.853324 5.300101 2.179674 2.959003 4.320367 5.309024 1.089633 2.833315 4.979918 6.603934 6.332271 7.033400 3.056840 6.221607 1.771181 0.000000 3.346261 3.061684 3.930123 3.550671 2.734450 4.809366 2.172173 3.381125 4.511661 5.115335 1.092343 3.505723 5.429052 6.396671 6.641518 7.057082 2.483782 5.556301 1.769700 1.775989 0.000000 4.665188 5.533768 4.524733 3.974170 3.427038 5.653384 2.137385 4.163529 5.562183 6.173980 2.805889 1.092939 6.552294 7.543079 7.848518 8.275656 2.407576 6.449481 2.601389 3.182005 3.791950 0.000000 4.463192 5.325395 4.817713 2.481010 2.848573 5.102917 2.182661 2.981360 4.357608 5.236658 2.829363 1.089163 5.119413 6.539172 6.437565 7.045369 3.047732 6.040205 3.162916 2.663811 3.832875 1.770276 0.000000 3.863125 5.062413 3.760651 3.498448 2.696085 4.410399 2.169975 3.377921 4.529075 4.950486 3.504407 1.092079 5.596583 6.244365 6.762420 7.032933 2.465567 5.183815 3.794166 3.829886 4.326377 1.770468 1.776719 0.000000 4.959627 5.123869 6.290581 2.497051 4.038365 4.568527 5.092265 2.654016 2.143451 3.391974 5.257517 5.449291 1.082355 3.875430 2.150175 3.395550 6.000636 5.430289 6.273905 4.644414 5.393111 6.444104 4.883759 5.691157 0.000000 4.159331 4.480948 5.024287 5.743363 4.935290 2.648748 6.416506 4.675825 3.409528 2.146770 7.265554 7.133554 3.876911 1.083815 3.409906 2.158081 6.592464 2.366723 8.270612 7.416016 7.030020 8.147523 7.300046 6.787332 4.959143 0.000000 6.221900 6.278749 7.560234 4.854875 5.847151 5.280845 7.163366 4.624262 3.404456 3.870525 7.477649 7.602274 2.144648 3.401811 1.082873 2.157633 7.913833 5.812422 8.543672 6.995537 7.434466 8.658357 7.150851 7.630238 2.481230 4.304618 0.000000 5.913441 6.024535 7.060866 6.073344 6.174092 4.565772 7.670095 5.359398 3.878741 3.383861 8.272689 8.261107 3.390847 2.139175 2.156777 1.083637 8.138402 4.660143 9.351725 8.100546 8.087998 9.340202 8.107086 8.054712 4.293988 2.478387 2.487309 0.000000 C10H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;5;6;2;3;4;1;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nS0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7475,1.4592,.1598;-.5736,1.639,1.602;-1.7011,2.3286,-.5176;-.4562,-2.333,.0082;-1.123,-.1666,-.1692;.6933,1.5453,-.6741;-2.5953,-.5104,-.1503;-.1342,-1.1525,-.043;1.2832,-.7198,-.0267;1.6771,.5917,-.3381;-3.0173,-1.1322,1.1795;-2.9684,-1.3423,-1.3754;2.2713,-1.67,.2709;3.027,.942,-.368;3.6139,-1.3264,.2459;3.9884,-.0189,-.0824;-3.0985,.4505,-.2512;1.0127,2.5073,-.7846;-4.1053,-1.2354,1.1842;-2.5759,-2.1183,1.3212;-2.7324,-.492,2.0174;-4.0573,-1.4298,-1.4095;-2.5435,-2.3443,-1.3328;-2.6359,-.8521,-2.2928;1.964,-2.6782,.5172;3.3087,1.9596,-.6124;4.3685,-2.0673,.4788;5.0363,.2566,-.1048; 0.8404684 0.4164261 0.3189428 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 740 RedAO= T EigKep= 1.20D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 9.75D-07 NBFU= 737 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 832 832 832 832 832 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1121.88364815596 -1121.98102218714 -0.097374031179 -1121.97740699482 0.003615192325 -1121.98373430464 -0.006327309826 -1121.98389079251 -0.000156487864 -1121.98390677406 -0.000015981550 -1121.98390954050 -0.000002766439 -1121.98390972486 -0.000000184363 -1121.98390974773 -0.000000022870 -1121.98390974923 -0.000000001505 -1121.98390974935 -0.000000000120 -1121.98390974925 0.000000000101 -1121.98390974931 -0.000000000059 -1121.98390975 13 1.117993992093e+03 -5.284752343533e+03 1.719797243238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323208675 LenY= 11322508943 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT6286.100S Tue Apr 4 15:58:30 2023 -89.09875 -19.15507 -19.15115 -19.12168 -14.38480 -14.38034 -10.31085 -10.24940 -10.22750 -10.20561 -10.19285 -10.19235 -10.18955 -10.18229 -10.15755 -10.15703 -8.15167 -6.11562 -6.11475 -6.11327 -1.15471 -1.07125 -1.03697 -0.98396 -0.94846 -0.87155 -0.80314 -0.77615 -0.76670 -0.69436 -0.69090 -0.67643 -0.63862 -0.61412 -0.58921 -0.55234 -0.54867 -0.52634 -0.50543 -0.49014 -0.48363 -0.46523 -0.46236 -0.45523 -0.44799 -0.44253 -0.42420 -0.41115 -0.40373 -0.39496 -0.38304 -0.38164 -0.37337 -0.36968 -0.36550 -0.35793 -0.35501 -0.34365 -0.33019 -0.29601 -0.28966 -0.27680 -0.25210 -0.07150 -0.02857 -0.00400 0.01155 0.01319 0.01843 0.02213 0.03148 0.03368 0.03772 0.04373 0.04695 0.05322 0.05827 0.06045 0.06137 0.06443 0.07152 0.07852 0.08034 0.08382 0.08742 0.09147 0.09947 0.10519 0.11368 0.11473 0.11776 0.12234 0.12378 0.13008 0.13599 0.14047 0.14665 0.14928 0.15086 0.15352 0.15662 0.16139 0.16680 0.17149 0.17557 0.17852 0.18821 0.19032 0.19338 0.19603 0.19847 0.20078 0.20405 0.20771 0.21317 0.21584 0.21812 0.22430 0.23160 0.23226 0.23402 0.23847 0.24390 0.24836 0.25262 0.25583 0.26179 0.26243 0.26597 0.26930 0.27481 0.28102 0.28401 0.28799 0.28933 0.29496 0.30195 0.30404 0.30799 0.31297 0.31470 0.31771 0.32370 0.32887 0.33468 0.33782 0.34257 0.34659 0.34817 0.35685 0.36058 0.36867 0.37500 0.37738 0.38472 0.38785 0.39256 0.40094 0.40512 0.41004 0.41271 0.42714 0.43432 0.43946 0.44131 0.44718 0.45515 0.46045 0.46306 0.46658 0.47004 0.47370 0.48283 0.48443 0.48844 0.49454 0.51112 0.51935 0.52329 0.53992 0.54425 0.54712 0.55099 0.55265 0.55798 0.56316 0.56984 0.57431 0.57815 0.58056 0.58726 0.59237 0.59787 0.60256 0.60512 0.61297 0.61985 0.62542 0.63048 0.63616 0.64154 0.64427 0.65265 0.65567 0.66400 0.66824 0.67650 0.68036 0.68562 0.69337 0.69677 0.70322 0.71278 0.71539 0.71950 0.72807 0.73512 0.74381 0.74835 0.75487 0.76472 0.76798 0.77297 0.77995 0.79140 0.79449 0.80194 0.80746 0.81862 0.82529 0.82854 0.84047 0.84374 0.85876 0.86375 0.87129 0.88057 0.88302 0.88664 0.90660 0.91371 0.91781 0.93101 0.94310 0.95277 0.96011 0.96287 0.96400 0.97560 0.98411 0.99900 1.00274 1.00956 1.01837 1.02678 1.03112 1.03916 1.04937 1.05626 1.06902 1.07273 1.07620 1.08736 1.09386 1.09731 1.10629 1.10930 1.11598 1.12300 1.12391 1.13986 1.14432 1.14984 1.15238 1.15952 1.16232 1.17031 1.17639 1.17998 1.18058 1.18993 1.19205 1.20564 1.20636 1.21282 1.22024 1.23141 1.23733 1.23931 1.24779 1.25137 1.25385 1.26282 1.26674 1.27234 1.28105 1.29025 1.29479 1.30948 1.31404 1.32063 1.32507 1.33173 1.34317 1.34505 1.35424 1.36258 1.36724 1.37938 1.38364 1.38950 1.39152 1.40012 1.40700 1.40979 1.41891 1.42462 1.42934 1.43580 1.44774 1.45157 1.46214 1.46716 1.46966 1.47828 1.48263 1.48625 1.50517 1.50605 1.51322 1.53108 1.53808 1.55184 1.55365 1.55715 1.57566 1.58369 1.59790 1.60867 1.61025 1.62684 1.62846 1.64061 1.64893 1.65243 1.67434 1.68665 1.69781 1.72611 1.73019 1.74264 1.76166 1.77171 1.79225 1.80373 1.81697 1.83908 1.85291 1.87043 1.88103 1.89966 1.90871 1.92925 1.93981 1.94207 1.95717 1.96297 1.97725 1.98999 1.99443 2.00778 2.01848 2.02436 2.03670 2.04384 2.06028 2.06649 2.07524 2.08482 2.09906 2.10224 2.10905 2.11211 2.14116 2.14628 2.17083 2.17891 2.18089 2.21007 2.21657 2.24230 2.24478 2.24944 2.29618 2.31806 2.32244 2.32656 2.35345 2.37488 2.38032 2.39198 2.39742 2.41636 2.43864 2.45504 2.46993 2.48286 2.50481 2.52165 2.52753 2.55535 2.57828 2.60860 2.62522 2.63947 2.66102 2.69143 2.71498 2.71655 2.73526 2.75549 2.76694 2.77225 2.77651 2.80225 2.81860 2.82370 2.83503 2.83958 2.84239 2.85512 2.86907 2.87599 2.88446 2.89920 2.90236 2.90685 2.91924 2.92902 2.94081 2.96616 2.97034 2.97700 2.98585 2.98788 3.01395 3.03285 3.03982 3.06501 3.06837 3.08667 3.10253 3.10602 3.11380 3.14277 3.15136 3.16536 3.17402 3.18109 3.19578 3.22070 3.22439 3.23423 3.24679 3.25950 3.26421 3.27828 3.29021 3.29436 3.30325 3.32366 3.33580 3.35812 3.36838 3.37701 3.38978 3.39926 3.40370 3.42236 3.43712 3.44856 3.45955 3.47514 3.48066 3.49318 3.49537 3.51142 3.51862 3.54474 3.55979 3.56440 3.56507 3.57552 3.58611 3.60186 3.61772 3.63512 3.65761 3.66054 3.66874 3.67175 3.68372 3.69335 3.69985 3.70340 3.71353 3.72223 3.73691 3.74047 3.75651 3.76973 3.78345 3.79494 3.80488 3.82050 3.83991 3.86893 3.88585 3.91067 3.92174 3.94240 3.95257 3.96205 4.00807 4.01318 4.03577 4.04256 4.05960 4.07829 4.10560 4.12026 4.13584 4.17046 4.17461 4.19936 4.21235 4.22624 4.24648 4.26163 4.26892 4.27640 4.29395 4.29471 4.30489 4.33687 4.34675 4.34916 4.35205 4.35729 4.36255 4.37353 4.37905 4.39094 4.41082 4.43279 4.43900 4.45170 4.49843 4.50377 4.51561 4.52880 4.53963 4.56303 4.56511 4.58124 4.58680 4.59962 4.61171 4.61906 4.63228 4.64758 4.68557 4.69252 4.70317 4.74531 4.75759 4.77835 4.78738 4.80228 4.81496 4.83836 4.84606 4.87026 4.90730 4.93917 4.94177 4.96838 4.97904 5.00622 5.02635 5.02856 5.05196 5.06680 5.07371 5.11736 5.14115 5.14493 5.16900 5.17779 5.21962 5.25457 5.26671 5.29068 5.32094 5.35238 5.37914 5.39466 5.43092 5.44452 5.49465 5.50671 5.52300 5.53893 5.57766 5.58367 5.63129 5.68022 5.70434 5.74403 5.75821 5.79263 5.80817 5.81785 5.83177 5.83673 5.84612 5.87090 5.91593 5.93919 5.96658 5.98931 6.04521 6.12975 6.16816 6.24039 6.28829 6.33288 6.49479 6.57560 6.67933 6.81815 6.88630 7.07726 7.10750 7.12892 7.16249 7.16963 7.19048 7.25970 7.27777 7.29483 7.30808 7.32419 7.33460 7.36072 7.37026 7.37548 7.42349 7.44058 7.48128 7.49682 7.50737 7.52219 7.58517 7.59576 7.64318 7.68583 7.68723 7.71319 7.76963 7.85012 7.89711 7.94510 7.95285 7.96481 7.97445 8.00312 8.02048 8.04371 8.10362 8.13442 8.15779 8.27908 8.29807 8.36695 8.37745 8.41240 8.48376 8.49714 8.51614 8.74296 9.11676 9.38165 10.32707 10.42844 10.45605 10.55062 10.63038 10.69507 10.96818 11.08545 11.15685 11.21416 14.31644 14.33396 14.35549 14.36548 14.42902 14.43358 14.45465 14.47802 14.48317 14.50577 14.65182 14.66923 14.75525 14.84236 15.08847 17.85740 17.99849 18.10456 24.08023 24.28155 24.40719 24.51632 24.94107 24.98894 25.11651 25.36761 25.41701 25.78552 35.92773 35.98983 50.04482 50.17728 50.46149 190.23436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1.210370 -0.737325 -0.543163 -0.841444 -0.479931 -0.961445 -0.135163 0.765925 0.603386 0.492325 -0.301891 -0.362199 -0.292273 -0.135229 -0.350294 -0.092217 0.174649 0.303959 0.165831 0.187769 0.153075 0.167039 0.189181 0.155408 0.175672 0.163847 0.162019 0.162118 -0.00000 4.4514 1.1912 -2.1404 5.0809 -76.7716 -107.4399 -107.8983 9.5714 -0.6967 -5.8999 20.5983 -10.0699 -10.5284 9.5714 -0.6967 -5.8999 32.1972 35.7867 -6.6883 41.7400 -10.0349 0.7642 -10.7709 -4.2908 -5.8577 -11.8733 -2594.0867 -1324.5689 -439.6740 28.3629 5.0906 35.8899 -31.9761 4.7241 -11.1328 -695.4647 -616.7624 -303.7628 -20.4364 -7.8067 10.0496 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-04-04T00:00:00.000 0 Single Point bentazon CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1121.9839097 RMSD=1.468e-09 Dipole=1.718391,-0.5903843,0.8333501 Quadrupole=14.0337537,-6.3822029,-7.6515508,-8.897453,0.0795521,-4.3347493 PG=C01 [X(C10H12N2O3S1)] 0 -0.889056435 -1.3765872695 -0.0662426445 0 -0.7477618896 -1.5992019976 -1.5059514253 0 -1.9007554359 -2.1526235107 0.6396500218 0 -0.2933298061 2.3823355801 0.0012022726 0 -1.1291357193 0.2804823731 0.2318847272 0 0.5503778241 -1.5609822872 0.7540275076 0 -2.5692933679 0.7409398938 0.2212674762 0 -0.0662696184 1.1810951256 0.0742421678 0 1.311693514 0.6357561828 0.0521630619 0 1.6031755788 -0.6964159611 0.3874357363 0 -2.9564585801 1.3672365046 -1.1169740465 0 -2.8596671862 1.6249998149 1.4321509374 0 2.3689008933 1.4973154917 -0.2760116071 0 2.9209849876 -1.153255552 0.410549471 0 3.679947379 1.0476140862 -0.2579256913 0 3.9526360382 -0.2787297713 0.0942743037 0 -3.1465587487 -0.1742207627 0.3479897047 0 0.7930938763 -2.5429651157 0.8817637404 0 -4.0326634696 1.5573444978 -1.1123924426 0 -2.4393872924 2.3116477597 -1.2843820603 0 -2.7339720488 0.6892384019 -1.9440366475 0 -3.9375756157 1.8002590671 1.4758840194 0 -2.3564566643 2.5885199688 1.3637026858 0 -2.55620217 1.1285304403 2.3563071744 0 2.1402623189 2.521639267 -0.5405424595 0 3.1233123306 -2.1850088424 0.6736150645 0 4.4885041151 1.7206480231 -0.514588944 0 4.9752410308 -0.636852771 0.1114977684