Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF12 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 83 83 546 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H9F2N5O2S)] C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 316.2225063999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8076,-1.935,-.0872;-.3294,1.3824,1.1043;-4.1986,-.8479,-.2525;-.5717,-3.1743,.619;-1.4142,-1.8989,-1.4007;2.1747,.177,-.8466;-1.7359,-1.0011,.9103;1.0065,-.3332,-1.2271;1.6046,-1.1379,.8112;3.6474,.0745,1.0044;.7416,-1.0893,-.1927;2.5293,-.3009,.3857;-2.2405,.2238,.4275;2.9492,1.0645,-1.515;4.4106,.9451,.388;4.0858,1.4624,-.8982;-1.5392,1.4191,.5391;-3.501,.281,-.1543;-2.0485,2.6217,.1005;-4.0468,1.4618,-.6127;5.652,1.412,1.061;-3.3094,2.6289,-.4784;-1.4319,-1.0147,1.8818;2.6105,1.3992,-2.4842;4.7386,2.1747,-1.3803;-1.4718,3.5299,.209;-5.0328,1.4694,-1.0566;6.5264,1.1839,.4499;5.7738,.9496,2.0369;5.6268,2.4956,1.1854;-3.7258,3.5627,-.8293; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880160/Gau-32197.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880160/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #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 flumetsulam CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4457 1.4473 1.652 1.7682 1.3358 1.3308 1.3303 1.3685 1.3544 1.41 1.0181 1.3084 1.3247 1.3178 1.3319 1.3116 1.3903 1.3895 1.353 1.0798 1.4239 1.4873 1.0797 1.3777 1.3793 1.3874 1.0813 1.3871 1.0813 1.0909 1.0867 1.0911 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 122.2153 106.3389 107.226 107.3604 107.5302 104.9506 110.56 127.7563 121.6739 119.0437 113.6287 116.4369 99.9776 100.9018 117.2087 120.0616 120.5332 119.238 109.3135 122.5079 128.1768 122.6113 120.2472 117.1161 116.6239 117.8207 125.554 122.209 118.7738 119.0162 119.7691 119.8941 120.3357 117.8485 119.5714 122.5787 118.1395 119.62 122.2366 118.2498 120.2681 121.4821 118.5397 120.2207 121.2367 110.4802 111.4919 110.1271 108.9206 106.856 108.8356 121.2778 119.3419 119.3802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 -173.6163 43.3688 -41.263 175.7222 72.9493 -70.0655 147.8882 -36.8477 14.7894 -169.9466 -99.304 75.96 -0.1915 -179.0572 0.7582 -178.7799 179.7045 0.1664 178.2567 -1.3454 -0.4953 179.9025 -89.1767 92.7077 52.8321 -125.2835 174.8619 -0.4634 -174.3949 0.9079 -0.9238 178.5807 0.5959 -178.8496 -1.0041 178.6213 1.3982 -178.16 179.5694 0.0112 -0.7661 178.5126 -178.9829 0.2958 0.094 -179.524 179.6615 0.0435 0.6838 -179.6999 -178.9407 0.6756 120.9629 -0.3064 -121.227 -59.3995 179.3311 58.4105 -179.7962 0.241 -0.2454 179.7918 178.9156 -0.4788 -0.3528 -179.7472 0.1865 -179.9619 -179.8512 0.0005 0.1029 -179.7487 179.4909 -0.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 568 A 546 A 878 568 2042.8622912656 31 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= 546 RedAO= T EigKep= 1.09D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 Berny optimization. local minimum Step number 20 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00377 0.00752 0.01180 0.01688 0.01838 0.02031 0.02055 0.02254 0.02264 0.02280 0.02291 0.02305 0.02308 0.02324 0.02329 0.02385 0.02416 0.02494 0.02551 0.02697 0.03443 0.03738 0.04528 0.07192 0.07599 0.10454 0.11295 0.13385 0.15082 0.15811 0.15909 0.16000 0.16001 0.16006 0.16022 0.16119 0.16253 0.19581 0.20827 0.22098 0.22460 0.23186 0.23544 0.24295 0.24836 0.24969 0.25002 0.25039 0.25252 0.25686 0.26027 0.29073 0.30471 0.33201 0.33479 0.34451 0.34670 0.34851 0.35339 0.35849 0.35855 0.35908 0.36027 0.36048 0.39572 0.43506 0.44166 0.44434 0.44957 0.46103 0.46850 0.47927 0.48302 0.48849 0.49542 0.51603 0.52875 0.56050 0.58531 0.58776 0.60919 0.61188 0.63947 0.72394 0.90217 0.97576 -2.00815711e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75919 2.75725 3.18816 3.39055 2.56016 2.55167 2.55719 2.61693 2.57661 2.68951 1.92635 2.50048 2.52613 2.52520 2.53042 2.50763 2.63966 2.63695 2.57092 2.04244 2.69961 2.82390 2.04296 2.61000 2.61456 2.63500 2.04496 2.63370 2.04525 2.06749 2.05794 2.06831 2.04605 2.11494 1.84753 1.89035 1.87219 1.87637 1.84571 1.92793 2.23224 2.12301 2.05995 1.92018 1.99297 1.74603 1.76918 2.04114 2.08009 2.12135 2.07896 1.90267 2.13860 2.24191 2.13177 2.11703 2.03434 2.03306 2.04883 2.20130 2.13429 2.07201 2.07688 2.09627 2.09103 2.09588 2.04714 2.08771 2.14832 2.06622 2.07912 2.13779 2.06230 2.08978 2.13108 2.07153 2.08459 2.12703 1.91934 1.94120 1.91700 1.90995 1.86731 1.90754 2.11199 2.08542 2.08577 3.10696 0.77748 -0.89540 3.05831 1.10336 -1.22612 2.69154 -0.53081 0.37820 -2.84415 -1.61767 1.44316 -0.00202 -3.14006 0.00334 -3.13965 -3.14155 -0.00136 3.13620 -0.00324 -0.00148 -3.14092 -1.63381 1.51830 0.66345 -2.46763 3.06293 0.00011 -3.05905 0.00184 -0.00293 3.14017 0.00364 -3.13964 -0.00317 3.13764 0.00626 -3.12846 3.13781 0.00308 0.01035 3.14074 -3.12129 0.00910 0.00190 -3.13927 3.14112 -0.00004 0.00043 -3.14159 -3.14038 0.00079 2.14708 0.02846 -2.08554 -0.99526 -3.11388 1.05529 3.13554 0.00165 -0.01308 3.13622 3.11968 -0.01246 -0.01062 3.14042 0.01139 -3.13446 -3.13810 -0.00077 -0.00000 -3.13733 3.13190 -0.00543 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 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-0.00003 -0.00000 0.00002 0.00005 0.00004 0.00006 -0.00023 -0.00021 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00000 -0.00004 0.00006 0.00003 0.00007 0.00005 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00007 0.00001 -0.00001 0.00023 0.00022 0.00024 0.00017 0.00017 0.00018 -0.00002 -0.00002 0.00002 0.00002 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 2.75921 2.75728 3.18827 3.39045 2.56015 2.55166 2.55712 2.61692 2.57666 2.68951 1.92636 2.50048 2.52618 2.52516 2.53043 2.50757 2.63964 2.63695 2.57087 2.04244 2.69963 2.82391 2.04296 2.60999 2.61455 2.63498 2.04496 2.63369 2.04525 2.06747 2.05793 2.06830 2.04604 2.11495 1.84750 1.89036 1.87216 1.87639 1.84574 1.92793 2.23222 2.12302 2.05984 1.92010 1.99296 1.74607 1.76920 2.04114 2.08017 2.12135 2.07889 1.90267 2.13858 2.24193 2.13184 2.11699 2.03431 2.03303 2.04877 2.20138 2.13431 2.07203 2.07684 2.09628 2.09109 2.09582 2.04715 2.08768 2.14833 2.06621 2.07911 2.13781 2.06230 2.08977 2.13109 2.07152 2.08459 2.12703 1.91932 1.94119 1.91699 1.90996 1.86733 1.90753 2.11198 2.08542 2.08577 3.10708 0.77783 -0.89531 3.05863 1.10346 -1.22578 2.69122 -0.53113 0.37786 -2.84449 -1.61800 1.44283 -0.00206 -3.14004 0.00337 -3.13965 -3.14156 -0.00139 3.13617 -0.00324 -0.00146 -3.14087 -1.63376 1.51836 0.66322 -2.46784 3.06295 0.00013 -3.05906 0.00183 -0.00295 3.14018 0.00365 -3.13967 -0.00314 3.13762 0.00627 -3.12849 3.13780 0.00304 0.01041 3.14077 -3.12121 0.00915 0.00191 -3.13923 3.14111 -0.00003 0.00039 3.14153 -3.14037 0.00077 2.14731 0.02869 -2.08531 -0.99509 -3.11372 1.05548 3.13551 0.00163 -0.01306 3.13624 3.11963 -0.01250 -0.01065 3.14040 0.01139 -3.13447 -3.13810 -0.00077 0.00000 -3.13732 3.13189 -0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.000754 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.468965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4601 1.4591 1.6871 1.7942 1.3548 1.3503 1.3532 1.3848 1.3635 1.4232 1.0194 1.3232 1.3368 1.3363 1.339 1.327 1.3968 1.3954 1.3605 1.0808 1.4286 1.4943 1.0811 1.3811 1.3836 1.3944 1.0821 1.3937 1.0823 1.0941 1.089 1.0945 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.1771 105.8556 108.3092 107.2685 107.5083 105.7515 110.4622 127.8979 121.6395 118.0265 110.0182 114.189 100.0401 101.3663 116.9489 119.1803 121.5447 119.1158 109.0152 122.5325 128.4522 122.1415 121.2971 116.5588 116.4855 117.3895 126.1249 122.2858 118.7175 118.9967 120.1074 119.8073 120.0854 117.2922 119.617 123.0896 118.3855 119.1251 122.4864 118.1612 119.7354 122.1018 118.6898 119.4383 121.8696 109.9698 111.2225 109.8358 109.432 106.989 109.2937 121.0081 119.4857 119.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 178.0157 44.5466 -51.3027 175.2281 63.2177 -70.2515 154.2138 -30.4132 21.6693 -162.9576 -92.6859 82.6872 -0.1159 -179.9119 0.1915 -179.8888 -179.9976 -0.0779 179.6909 -0.1858 -0.0846 -179.9613 -93.6103 86.9921 38.0127 -141.3849 175.4927 0.006 -175.2705 0.1055 -0.1681 179.9184 0.2086 -179.8884 -0.1815 179.7738 0.3585 -179.2478 179.7831 0.1767 0.5931 179.9511 -178.8366 0.5213 0.1086 -179.867 179.9731 -0.0025 0.0247 180.0003 -179.9305 0.0451 123.0188 1.6308 -119.4929 -57.0244 -178.4124 60.4639 179.653 0.0945 -0.7494 179.6921 178.7447 -0.7139 -0.6087 179.9327 0.6526 -179.5916 -179.8 -0.0442 -0.0001 -179.7559 179.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0325405719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8076,-1.935,-.0872;-.3294,1.3824,1.1043;-4.1986,-.8479,-.2525;-.5717,-3.1743,.619;-1.4142,-1.8989,-1.4007;2.1747,.177,-.8466;-1.7359,-1.0011,.9103;1.0065,-.3332,-1.2271;1.6046,-1.1379,.8112;3.6474,.0744,1.0044;.7416,-1.0893,-.1927;2.5293,-.3009,.3857;-2.2405,.2238,.4275;2.9492,1.0645,-1.515;4.4106,.9451,.388;4.0858,1.4624,-.8982;-1.5392,1.4191,.5391;-3.501,.281,-.1543;-2.0485,2.6217,.1005;-4.0468,1.4618,-.6127;5.652,1.412,1.061;-3.3094,2.6289,-.4784;-1.4319,-1.0147,1.8818;2.6105,1.3992,-2.4842;4.7386,2.1747,-1.3803;-1.4718,3.5299,.209;-5.0328,1.4695,-1.0566;6.5264,1.1839,.4499;5.7738,.9496,2.0369;5.6268,2.4956,1.1854;-3.7258,3.5627,-.8293; 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6.468374 3.978722 3.520129 1.311615 4.235228 2.256481 6.690142 2.402341 0.000000 6.012161 4.848764 8.624806 6.744878 6.465452 2.303814 6.575168 3.579785 3.980015 2.395574 4.265336 2.679706 6.581337 1.353005 1.423911 0.000000 3.489697 1.335835 3.583153 4.694872 3.845572 4.154064 2.456435 3.559570 4.061483 5.378260 3.468435 4.419788 1.390330 4.948900 5.970539 5.805948 0.000000 3.488480 3.585537 1.330757 4.595377 3.265021 5.718673 2.427427 4.673870 5.386272 7.244618 4.458554 6.082262 1.389462 6.638583 7.957845 7.714196 2.371634 0.000000 4.726429 2.344991 4.097116 6.003622 4.805471 4.970835 3.725391 4.452721 5.290059 6.304694 4.652161 5.438668 2.427724 5.478354 6.679324 6.322303 1.377697 2.766511 0.000000 4.723050 4.095575 2.342593 5.923420 4.341236 6.357102 3.704817 5.397698 6.381549 7.983793 5.441852 6.881054 2.424379 7.065194 8.532036 8.137662 2.759823 1.379293 2.418112 0.000000 7.365261 5.981586 10.191545 7.743575 8.182534 4.154004 7.773489 5.464594 4.790151 2.410490 5.651552 3.625091 8.006494 3.749888 1.487313 2.508810 7.210114 9.302290 7.853902 9.842288 0.000000 5.219343 3.597115 3.595873 6.509705 4.994388 6.018537 4.193014 5.287827 6.324467 7.557852 5.506136 6.589420 2.783495 6.533951 7.948813 7.498419 2.373292 2.377917 1.387443 1.387062 9.173721 0.000000 2.261366 2.750697 3.498346 2.645411 3.399596 4.676688 1.018096 4.009369 3.221984 5.268315 3.005501 4.293984 2.074313 5.920794 6.340833 6.656572 2.781730 3.178950 4.096012 4.381081 7.532823 4.729902 0.000000 5.342856 4.638985 7.509642 6.377529 5.315124 2.089398 6.014622 2.674803 4.278842 3.873013 3.864794 3.336665 5.778564 1.079800 3.419886 2.166938 5.134301 6.635457 5.466393 6.915678 4.671073 6.370292 6.421045 0.000000 7.023002 5.699605 9.501748 7.797949 7.379221 3.293879 7.566548 4.499123 5.059466 3.359837 5.295327 3.758817 7.468748 2.110137 2.178621 1.079740 6.608061 8.542858 6.961168 8.847697 2.715858 8.111139 7.673901 2.519676 0.000000 5.513144 2.592021 5.178300 6.776779 5.662808 5.064906 4.592623 4.809109 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0.000000 5.476896 5.200910 2.583637 6.729977 4.910239 6.856803 4.591224 5.828033 7.229956 8.779581 6.137443 7.621333 3.405128 7.408215 9.202279 8.590882 3.846413 2.134847 3.416286 1.082301 10.575158 2.169468 5.353168 7.038284 9.207111 4.328520 0.000000 8.058074 7.108810 10.798015 8.433394 8.750700 4.660362 8.725159 5.993633 5.497112 3.161312 6.288846 4.284800 8.814048 4.078187 2.132315 2.788581 8.064194 9.909790 8.506684 10.299982 1.094067 9.640223 8.550482 4.891987 2.716368 8.134975 11.243459 0.000000 7.581057 6.377644 10.416473 7.781255 8.528573 4.699342 8.063523 5.963906 4.860282 2.530714 5.918114 3.866198 8.287559 4.558688 2.144105 3.433600 7.526093 9.524675 8.121444 10.032835 1.089013 9.382416 7.696957 5.558195 3.780339 7.755042 11.050000 1.782049 0.000000 8.008302 6.274257 10.412108 8.506127 8.796040 4.657262 8.336962 5.986317 5.472028 3.140190 6.270340 4.267109 8.255224 4.092010 2.130955 2.810255 7.293485 9.376946 7.592203 9.643370 1.094502 8.810268 8.078864 4.912437 2.757136 7.053713 10.624093 1.759171 1.780881 0.000000 6.284767 4.504240 4.497378 7.623106 6.088540 6.378286 5.308426 5.777184 7.126855 8.061162 6.292278 7.156802 3.885228 6.612256 8.234806 7.568788 3.364244 3.370820 2.145411 2.145008 9.435016 1.082721 5.801600 6.256357 8.016456 2.502521 2.498503 10.151491 9.986790 9.247301 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,-1.9458,.069;.3296,1.1454,-1.6841;4.2448,-.2714,.5118;1.0029,-3.2249,-.6187;1.8109,-1.8603,1.3692;-1.9507,.0413,.9208;2.0107,-.9511,-.9909;-.6885,-.3444,1.2198;-1.4325,-1.4144,-.6671;-3.616,-.3985,-.734;-.4687,-1.1989,.2338;-2.3966,-.6043,-.2203;2.2671,.3901,-.5896;-2.7351,.9326,1.5912;-4.3973,.467,-.1005;-3.9757,1.1542,1.0788;1.4226,1.4455,-.9419;3.3905,.7171,.1708;1.6604,2.7559,-.5761;3.6641,2.0122,.5734;-5.7646,.7304,-.6428;2.7902,3.0295,.194;1.6344,-1.0402,-1.9341;-2.3177,1.397,2.4734;-4.6417,1.8524,1.5665;.972,3.5323,-.8832;4.5496,2.21,1.1633;-6.5172,.5194,.1227;-5.9633,.1218,-1.5238;-5.8627,1.7886,-.9047;2.9937,4.0484,.4984; 0.4837539 0.1873614 0.1556288 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= 559 559 559 559 559 MxSgAt= 31 MxSgA2= 31. 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 -2.74576825e+00 5.22278176e+00 6.38960667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004805843 0.006330853 0.002235322 0.012478919 -0.000608653 0.006440724 -0.008298308 -0.012317122 -0.001854887 0.000564947 -0.016898856 0.007147694 -0.007557690 -0.002041101 -0.012912743 0.006793917 0.007335189 -0.004661747 -0.005020044 -0.002418574 0.007418191 -0.011840856 0.001364834 -0.015064990 -0.003104854 -0.008536844 0.012911217 -0.000036471 -0.006183970 0.010806141 -0.004209505 -0.006852904 0.001470608 0.006742258 0.001293647 0.004156202 -0.002088271 0.002633098 0.001557656 0.001545037 0.005393303 -0.007706153 0.007167486 0.006462824 -0.003145593 0.004069022 0.003421879 -0.001035194 -0.006821284 0.002567272 -0.003659769 0.003378664 0.008791654 -0.000352471 0.002107370 0.004405949 0.000365552 -0.004714530 0.000401041 -0.002244600 0.003494794 0.000981344 0.002284866 -0.001613589 0.004196137 -0.001789061 0.001662858 -0.000443600 -0.000675036 -0.001060591 -0.000320713 -0.000588140 0.000686688 0.000561531 -0.000262327 0.001250611 -0.000034099 0.000542276 -0.000681925 -0.001326519 -0.000189667 0.001473204 -0.000479272 -0.001857444 -0.000323357 -0.001173144 0.001404409 -0.000283598 0.002278227 -0.000214577 -0.000566747 0.001216589 -0.000526459 0.016898856 0.005367400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1485.06534010931 -1485.06534137065 -0.000001261343 -1485.06534133263 0.000000038019 -1485.06534139905 -0.000000066424 -1485.06534139973 -0.000000000680 -1485.06534140015 -0.000000000412 -1485.06534140030 -0.000000000156 -1485.06534140026 0.000000000038 -1485.06534140022 0.000000000042 -1485.06534140 9 1.480547094537e+03 -7.552700147980e+03 2.556245790580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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) PT43240.200S 2022-06-14T18:44:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.145434 -0.061229 -0.157221 -0.268859 -0.242559 0.163935 -0.631292 0.108711 -0.015172 -0.159394 -1.155800 -0.146798 0.902777 -0.006831 0.237715 -0.111586 -0.520945 -0.466088 -0.016449 0.128343 -0.469212 -0.194267 0.415858 0.208978 0.196945 0.180174 0.179292 0.197962 0.172878 0.197408 0.187291 -0.00000 -89.10172 -24.71381 -24.70990 -19.15393 -19.15293 -14.44899 -14.38052 -14.37941 -14.34259 -14.34101 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24744 -10.20447 -10.20059 -10.19404 -10.19334 -10.17049 -8.16306 -6.12565 -6.12554 -6.12430 -1.25284 -1.24979 -1.15978 -1.13261 -1.04860 -0.98674 -0.97196 -0.96373 -0.88340 -0.87831 -0.82201 -0.78047 -0.77494 -0.75588 -0.71930 -0.69092 -0.66115 -0.65408 -0.65216 -0.62723 -0.58810 -0.58494 -0.56419 -0.55603 -0.54980 -0.54270 -0.52569 -0.52005 -0.51084 -0.49630 -0.49139 -0.49082 -0.48542 -0.47688 -0.45879 -0.45825 -0.43950 -0.41401 -0.41122 -0.40756 -0.39579 -0.39344 -0.39079 -0.38923 -0.38422 -0.38061 -0.37837 -0.36356 -0.35235 -0.34903 -0.33581 -0.32806 -0.30265 -0.28998 -0.28123 -0.27068 -0.26841 -0.07754 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00888 0.01531 0.02519 0.02864 0.02906 0.03267 0.04221 0.04459 0.04827 0.05176 0.05326 0.05958 0.06126 0.06577 0.06832 0.06971 0.07286 0.07700 0.08278 0.08657 0.08869 0.09348 0.09596 0.09731 0.10194 0.10613 0.10881 0.11166 0.11724 0.12190 0.12794 0.12953 0.13640 0.14216 0.14420 0.14603 0.14821 0.15039 0.15595 0.15618 0.15752 0.16064 0.16555 0.17397 0.17653 0.18001 0.18328 0.18694 0.19286 0.19643 0.20018 0.20090 0.20372 0.20542 0.20812 0.21072 0.21227 0.21370 0.21485 0.22065 0.22466 0.22757 0.22873 0.23543 0.23711 0.23873 0.24130 0.24267 0.24830 0.24934 0.25783 0.26037 0.26182 0.26364 0.26712 0.26842 0.27259 0.27431 0.28140 0.28351 0.28815 0.28958 0.29327 0.29977 0.30405 0.30788 0.31211 0.31414 0.32163 0.32560 0.32779 0.33494 0.33909 0.34580 0.34890 0.35494 0.35789 0.36157 0.36615 0.36920 0.37191 0.38010 0.38797 0.39155 0.39524 0.39959 0.40238 0.41140 0.41642 0.42204 0.42984 0.43545 0.44340 0.44597 0.45857 0.46252 0.46714 0.47185 0.47985 0.48484 0.49226 0.49957 0.51295 0.52396 0.52466 0.52995 0.54012 0.54492 0.55570 0.55832 0.57287 0.57762 0.58025 0.58617 0.59101 0.60261 0.60797 0.61374 0.63054 0.63555 0.64223 0.65620 0.66757 0.66863 0.67199 0.67738 0.68174 0.69442 0.69959 0.70374 0.71156 0.71802 0.72029 0.72478 0.74187 0.75456 0.76112 0.77241 0.77809 0.78945 0.79991 0.80650 0.81232 0.81699 0.82325 0.82653 0.83250 0.84338 0.84883 0.85762 0.86127 0.87561 0.87855 0.89181 0.90341 0.91545 0.91750 0.92248 0.92925 0.93351 0.94306 0.95275 0.95486 0.96655 0.96951 0.97289 0.98353 0.98852 1.00073 1.00720 1.00836 1.01703 1.01946 1.02587 1.03446 1.04379 1.05179 1.05612 1.06718 1.07749 1.08520 1.09630 1.10111 1.10647 1.14276 1.15070 1.15429 1.15787 1.17018 1.18315 1.18889 1.19979 1.21078 1.21914 1.22426 1.23687 1.25638 1.26378 1.28315 1.28845 1.30026 1.33791 1.35314 1.37101 1.37177 1.38733 1.41853 1.42650 1.44019 1.45080 1.45527 1.45878 1.47076 1.47592 1.48498 1.49899 1.51912 1.52704 1.53332 1.53883 1.54391 1.54566 1.55716 1.56055 1.57224 1.59203 1.59528 1.60359 1.60691 1.61747 1.63057 1.64800 1.66361 1.67533 1.68115 1.69143 1.70741 1.71284 1.72860 1.73533 1.75148 1.76011 1.77982 1.78542 1.79108 1.80886 1.81846 1.83552 1.84749 1.85103 1.87193 1.88154 1.89485 1.89920 1.90444 1.91659 1.92453 1.95985 1.96655 1.96843 1.98572 1.98925 1.99502 1.99989 2.00760 2.01418 2.03406 2.04742 2.09342 2.10543 2.10819 2.12393 2.13308 2.14584 2.16968 2.17809 2.19605 2.20300 2.20844 2.26918 2.27614 2.28597 2.29914 2.32367 2.32715 2.34388 2.37049 2.38583 2.43877 2.44915 2.46573 2.47282 2.48092 2.50252 2.51140 2.51962 2.54814 2.55922 2.56776 2.60963 2.63702 2.64451 2.64937 2.66462 2.67618 2.68259 2.68580 2.69061 2.70219 2.70613 2.72625 2.73755 2.73998 2.75210 2.76188 2.77174 2.78062 2.78784 2.78944 2.79542 2.80985 2.81234 2.82635 2.83462 2.85145 2.85811 2.86994 2.88314 2.88569 2.88638 2.91194 2.92339 2.93385 2.93709 2.96924 2.97918 2.98022 2.98991 3.00422 3.03388 3.07980 3.09636 3.10274 3.11600 3.12325 3.14453 3.15540 3.19779 3.21250 3.30519 3.32900 3.33669 3.35203 3.43538 3.48605 3.49281 3.52693 3.54626 3.55143 3.58828 3.61513 3.62995 3.64859 3.73768 3.77411 3.77994 3.78354 3.78798 3.80064 3.82092 3.86922 3.88020 3.90862 3.93558 3.95530 3.96295 3.96753 3.98229 3.98911 4.01003 4.05296 4.08107 4.10399 4.11640 4.12763 4.17093 4.31078 4.31542 4.42904 4.43579 4.66733 4.68538 4.78206 4.82156 4.87150 4.92190 5.03071 5.06257 5.07092 5.08598 5.12341 5.20423 5.29335 5.31902 5.40425 6.33487 6.39340 6.46090 6.48690 6.72040 6.79920 8.19941 17.36028 17.42827 17.55443 23.51196 23.74293 23.84084 23.87249 23.89001 23.89407 23.94601 23.98097 24.02589 24.07307 24.14080 24.17196 35.45788 35.53227 35.55603 35.66256 35.71506 49.85852 49.90774 66.79995 66.81010 189.31471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030761 -0.081537 -0.165773 -0.227894 -0.246936 0.109534 -0.572335 0.162913 -0.028433 -0.155140 -1.084543 -0.080562 1.024113 -0.018963 0.219851 -0.097945 -0.608649 -0.699929 0.201343 0.173076 -0.472419 -0.308650 0.386507 0.212460 0.199845 0.182701 0.182381 0.198280 0.174626 0.200736 0.190581 -0.00000 -3.05422742e+00 5.53368331e+00 7.30551037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7631 14.0652 1.8569 16.1723 -99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434 23.0577 -13.2613 -9.7965 2.3225 -18.2711 4.3434 -177.8023 119.3280 -3.8054 7.1668 120.2257 39.4177 -1.2341 15.8512 20.3031 13.6033 -5225.3002 -2126.2720 -690.9974 -167.2424 -64.8058 102.2264 -38.5463 -61.8594 35.8937 -1279.5842 -1130.0647 -481.0727 82.2104 -0.5223 -44.0229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1485.0653414 6.405E-9 1.56E-5 18.6674768,-10.5530809,-8.1143959,0.852693,-11.6520709,-4.5456864 C01 [X(C12H9F2N5O2S1)] 2.4394837 5.7910657 -0.9980672 0.000050166 0.000032020 0.000003674 -0.000004575 0.000008041 -0.000008319 -0.000000439 0.000005586 0.000006751 -0.000000563 -0.000015987 0.000019092 -0.000013407 -0.000001971 -0.000015270 -0.000019890 -0.000030097 0.000011841 -0.000029101 0.000004339 0.000005627 0.000045384 0.000009835 0.000034446 0.000022039 0.000024120 -0.000005592 0.000008798 0.000024691 -0.000024626 -0.000049165 -0.000017143 -0.000022950 -0.000020523 -0.000009607 -0.000000661 0.000022269 -0.000000986 0.000004847 0.000034913 0.000021463 -0.000002296 -0.000019964 -0.000025420 0.000013953 -0.000028299 -0.000013214 -0.000017927 -0.000017311 -0.000001699 -0.000003706 0.000005878 0.000012322 0.000002139 -0.000002645 -0.000004318 -0.000004666 0.000003942 -0.000004456 0.000002444 0.000007646 0.000007652 -0.000003181 0.000004011 -0.000008638 0.000005068 0.000006517 -0.000000723 0.000007814 -0.000006839 -0.000007952 0.000000894 0.000004028 -0.000001507 0.000004291 -0.000000189 -0.000001081 -0.000002740 0.000001810 -0.000001103 0.000001872 -0.000004858 -0.000000430 -0.000000367 -0.000000446 0.000003684 -0.000006379 0.000000658 -0.000004876 -0.000004292 0.000000156 -0.000002548 -0.000001782 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; Gaussian 16 GINC-GASCONES APULGAR Optimization flumetsulam CONF12 water EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; Optimization flumetsulam CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/flumetsulam/water/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4601 1.4591 1.6871 1.7942 1.3548 1.3503 1.3532 1.3848 1.3635 1.4232 1.0194 1.3232 1.3368 1.3363 1.339 1.327 1.3968 1.3954 1.3605 1.0808 1.4286 1.4943 1.0811 1.3811 1.3836 1.3944 1.0821 1.3937 1.0823 1.0941 1.089 1.0945 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.1771 105.8556 108.3092 107.2685 107.5083 105.7515 110.4622 127.8979 121.6395 118.0265 110.0182 114.189 100.0401 101.3663 116.9489 119.1803 121.5447 119.1158 109.0152 122.5325 128.4522 122.1415 121.2971 116.5588 116.4855 117.3895 126.1249 122.2858 118.7175 118.9967 120.1074 119.8073 120.0854 117.2922 119.617 123.0896 118.3855 119.1251 122.4864 118.1612 119.7354 122.1018 118.6898 119.4383 121.8696 109.9698 111.2225 109.8358 109.432 106.989 109.2937 121.0081 119.4857 119.5058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 178.0157 44.5466 -51.3027 175.2281 63.2177 -70.2515 154.2138 -30.4132 21.6693 -162.9576 -92.6859 82.6872 -0.1159 -179.9119 0.1915 -179.8888 -179.9976 -0.0779 179.6909 -0.1858 -0.0846 -179.9613 -93.6103 86.9921 38.0127 -141.3849 175.4927 0.006 -175.2705 0.1055 -0.1681 179.9184 0.2086 -179.8884 -0.1815 179.7738 0.3585 -179.2478 179.7831 0.1767 0.5931 179.9511 -178.8366 0.5213 0.1086 -179.867 179.9731 -0.0025 0.0247 -179.9997 -179.9305 0.0451 123.0188 1.6308 -119.4929 -57.0244 -178.4124 60.4639 179.653 0.0945 -0.7494 179.6921 178.7447 -0.7139 -0.6087 179.9327 0.6526 -179.5916 -179.8 -0.0442 -0.0001 -179.7559 179.4446 -0.3111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00324 0.00649 0.01070 0.01266 0.01606 0.01663 0.01737 0.01747 0.01756 0.01851 0.02151 0.02216 0.02261 0.02348 0.02535 0.02689 0.02744 0.02940 0.03144 0.03416 0.03745 0.04553 0.05201 0.05315 0.05549 0.10297 0.10375 0.10842 0.10959 0.11137 0.11564 0.11917 0.11985 0.12281 0.14052 0.14139 0.15372 0.16035 0.16851 0.16976 0.18087 0.18358 0.18543 0.19152 0.19350 0.19705 0.20125 0.20780 0.21411 0.21682 0.22803 0.23208 0.25197 0.25951 0.27365 0.29952 0.31369 0.31623 0.33242 0.33727 0.34704 0.34784 0.35107 0.35568 0.35753 0.36291 0.36407 0.36633 0.36780 0.36950 0.38658 0.40786 0.41006 0.43740 0.43829 0.43989 0.44876 0.46775 0.47378 0.47480 0.50632 0.51995 0.52122 0.56788 0.57638 0.58792 Angle between quadratic step and forces= 69.89 degrees. 1 2 0.00030966 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75919 2.75725 3.18816 3.39055 2.56016 2.55167 2.55719 2.61693 2.57661 2.68951 1.92635 2.50048 2.52613 2.52520 2.53042 2.50763 2.63966 2.63695 2.57092 2.04244 2.69961 2.82390 2.04296 2.61000 2.61456 2.63500 2.04496 2.63370 2.04525 2.06749 2.05794 2.06831 2.04605 2.11494 1.84753 1.89035 1.87219 1.87637 1.84571 1.92793 2.23224 2.12301 2.05995 1.92018 1.99297 1.74603 1.76918 2.04114 2.08009 2.12135 2.07896 1.90267 2.13860 2.24191 2.13177 2.11703 2.03434 2.03306 2.04883 2.20130 2.13429 2.07201 2.07688 2.09627 2.09103 2.09588 2.04714 2.08771 2.14832 2.06622 2.07912 2.13779 2.06230 2.08978 2.13108 2.07153 2.08459 2.12703 1.91934 1.94120 1.91700 1.90995 1.86731 1.90754 2.11199 2.08542 2.08577 3.10696 0.77748 -0.89540 3.05831 1.10336 -1.22612 2.69154 -0.53081 0.37820 -2.84415 -1.61767 1.44316 -0.00202 -3.14006 0.00334 -3.13965 -3.14155 -0.00136 3.13620 -0.00324 -0.00148 -3.14092 -1.63381 1.51830 0.66345 -2.46763 3.06293 0.00011 -3.05905 0.00184 -0.00293 3.14017 0.00364 -3.13964 -0.00317 3.13764 0.00626 -3.12846 3.13781 0.00308 0.01035 3.14074 -3.12129 0.00910 0.00190 -3.13927 3.14112 -0.00004 0.00043 -3.14159 -3.14038 0.00079 2.14708 0.02846 -2.08554 -0.99526 -3.11388 1.05529 3.13554 0.00165 -0.01308 3.13622 3.11968 -0.01246 -0.01062 3.14042 0.01139 -3.13446 -3.13810 -0.00077 -0.00000 -3.13733 3.13190 -0.00543 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00011 -0.00019 -0.00002 -0.00000 -0.00013 -0.00005 0.00008 -0.00001 0.00002 -0.00003 0.00005 -0.00008 0.00002 -0.00010 -0.00003 0.00000 -0.00008 -0.00000 0.00004 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00012 -0.00008 0.00002 0.00006 0.00002 0.00001 0.00015 -0.00006 -0.00009 0.00001 -0.00003 0.00002 0.00012 -0.00007 -0.00006 -0.00003 -0.00008 0.00011 0.00002 0.00004 -0.00006 0.00000 0.00009 -0.00009 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00019 -0.00005 0.00013 -0.00001 0.00017 -0.00046 -0.00047 -0.00048 -0.00049 -0.00048 -0.00049 -0.00004 0.00006 0.00004 0.00004 -0.00005 -0.00005 -0.00007 -0.00005 0.00004 0.00006 0.00012 0.00016 -0.00011 -0.00007 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00007 0.00007 0.00005 0.00010 0.00008 -0.00001 0.00004 -0.00003 0.00002 -0.00002 -0.00007 0.00001 -0.00004 0.00024 0.00023 0.00025 0.00021 0.00021 0.00022 -0.00003 -0.00004 0.00003 0.00003 -0.00008 -0.00005 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00011 -0.00019 -0.00002 -0.00000 -0.00013 -0.00005 0.00008 -0.00001 0.00002 -0.00003 0.00005 -0.00008 0.00002 -0.00010 -0.00003 0.00000 -0.00008 -0.00000 0.00004 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00012 -0.00008 0.00002 0.00006 0.00002 0.00001 0.00015 -0.00006 -0.00009 0.00001 -0.00003 0.00002 0.00012 -0.00007 -0.00006 -0.00003 -0.00008 0.00011 0.00002 0.00004 -0.00006 0.00000 0.00009 -0.00009 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00019 -0.00005 0.00013 -0.00001 0.00017 -0.00046 -0.00047 -0.00048 -0.00049 -0.00048 -0.00049 -0.00004 0.00006 0.00004 0.00004 -0.00005 -0.00005 -0.00007 -0.00005 0.00004 0.00006 0.00012 0.00016 -0.00011 -0.00007 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00007 0.00007 0.00005 0.00010 0.00008 -0.00001 0.00004 -0.00003 0.00002 -0.00002 -0.00007 0.00001 -0.00004 0.00024 0.00023 0.00025 0.00021 0.00021 0.00022 -0.00003 -0.00004 0.00003 0.00003 -0.00008 -0.00005 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 2.75923 2.75729 3.18827 3.39036 2.56014 2.55167 2.55706 2.61688 2.57668 2.68950 1.92637 2.50045 2.52619 2.52512 2.53043 2.50753 2.63962 2.63695 2.57084 2.04244 2.69965 2.82391 2.04296 2.60998 2.61453 2.63497 2.04496 2.63368 2.04525 2.06747 2.05792 2.06829 2.04604 2.11493 1.84749 1.89037 1.87216 1.87640 1.84576 1.92793 2.23221 2.12304 2.05983 1.92010 1.99299 1.74609 1.76919 2.04115 2.08024 2.12130 2.07887 1.90268 2.13857 2.24193 2.13189 2.11697 2.03428 2.03302 2.04875 2.20141 2.13431 2.07205 2.07682 2.09627 2.09112 2.09579 2.04717 2.08766 2.14834 2.06620 2.07909 2.13784 2.06231 2.08975 2.13109 2.07152 2.08460 2.12703 1.91933 1.94120 1.91699 1.90996 1.86733 1.90753 2.11198 2.08543 2.08577 3.10697 0.77767 -0.89545 3.05844 1.10334 -1.22595 2.69108 -0.53128 0.37772 -2.84464 -1.61815 1.44268 -0.00206 -3.14000 0.00338 -3.13961 3.14158 -0.00141 3.13613 -0.00329 -0.00144 -3.14086 -1.63368 1.51846 0.66334 -2.46771 3.06295 0.00014 -3.05906 0.00183 -0.00295 3.14015 0.00366 -3.13962 -0.00316 3.13763 0.00628 -3.12850 3.13780 0.00301 0.01043 3.14079 -3.12118 0.00918 0.00189 -3.13923 3.14109 -0.00003 0.00041 3.14153 -3.14037 0.00075 2.14732 0.02869 -2.08530 -0.99505 -3.11368 1.05552 3.13550 0.00161 -0.01305 3.13625 3.11961 -0.01251 -0.01067 3.14039 0.01139 -3.13446 -3.13810 -0.00076 0.00001 -3.13733 3.13189 -0.00545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001127 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.575905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4601 1.4591 1.6871 1.7942 1.3548 1.3503 1.3532 1.3848 1.3635 1.4232 1.0194 1.3232 1.3368 1.3363 1.339 1.327 1.3968 1.3954 1.3605 1.0808 1.4286 1.4943 1.0811 1.3811 1.3836 1.3944 1.0821 1.3937 1.0823 1.0941 1.089 1.0945 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 121.1771 105.8556 108.3092 107.2685 107.5083 105.7515 110.4622 127.8979 121.6395 118.0265 110.0182 114.189 100.0401 101.3663 116.9489 119.1803 121.5447 119.1158 109.0152 122.5325 128.4522 122.1415 121.2971 116.5588 116.4855 117.3895 126.1249 122.2858 118.7175 118.9967 120.1074 119.8073 120.0854 117.2922 119.617 123.0896 118.3855 119.1251 122.4864 118.1612 119.7354 122.1018 118.6898 119.4383 121.8696 109.9698 111.2225 109.8358 109.432 106.989 109.2937 121.0081 119.4857 119.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 178.0157 44.5466 -51.3027 175.2281 63.2177 -70.2515 154.2138 -30.4132 21.6693 -162.9576 -92.6859 82.6872 -0.1159 -179.9119 0.1915 -179.8888 180.0024 -0.0779 179.6909 -0.1858 -0.0846 -179.9613 -93.6103 86.9921 38.0127 -141.3849 175.4927 0.006 -175.2705 0.1055 -0.1681 179.9184 0.2086 -179.8884 -0.1815 179.7738 0.3585 -179.2478 179.7831 0.1767 0.5931 179.9511 -178.8366 0.5213 0.1086 -179.867 179.9731 -0.0025 0.0247 180.0003 -179.9305 0.0451 123.0188 1.6308 -119.4929 -57.0244 -178.4124 60.4639 179.653 0.0945 -0.7494 179.6921 178.7447 -0.7139 -0.6087 179.9327 0.6526 -179.5916 -179.8 -0.0442 -0.0001 -179.7559 179.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 568 A 546 A 546 878 568 83 83 2030.8712592249 31 31 31 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 -0.0326308203 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.648134 0.000000 3.542655 4.707182 0.000000 1.460100 4.548363 4.528813 0.000000 1.459074 4.533315 3.030401 2.542938 0.000000 3.783521 3.633768 6.216802 4.664950 4.238710 0.000000 1.687101 2.775233 2.776845 2.514804 2.537058 4.509137 0.000000 2.699079 3.418877 4.984377 3.812950 2.927043 1.353208 3.541402 0.000000 2.741473 3.269819 5.909919 3.035008 3.855506 2.215678 3.489285 2.293281 0.000000 5.078811 4.342113 7.959850 5.416233 6.000936 2.388554 5.659593 3.520009 2.409172 0.000000 1.794202 3.132302 4.811885 2.645182 2.631198 2.050937 2.776494 1.323197 1.336773 3.388585 0.000000 3.806912 3.554778 6.689905 4.310844 4.669847 1.384820 4.487655 2.249250 1.336280 1.339040 2.068018 0.000000 2.669899 2.349905 2.358381 3.829733 3.018152 4.493582 1.423225 3.542446 4.116885 5.937403 3.269143 4.782798 0.000000 5.072428 4.490543 7.164726 6.011724 5.340015 1.363481 5.721739 2.440687 3.507873 2.820353 3.394445 2.399537 5.483753 0.000000 6.055600 5.031015 8.695111 6.562049 6.791025 2.685196 6.623151 4.019524 3.556787 1.326981 4.280263 2.272544 6.682682 2.416930 0.000000 6.078427 5.115613 8.362467 6.844358 6.531253 2.316140 6.674872 3.615459 4.014276 2.413885 4.307043 2.696931 6.506911 1.360474 1.428573 0.000000 3.548930 1.354776 3.609143 4.700322 4.052226 4.101281 2.468209 3.511926 4.050425 5.369419 3.457198 4.394169 1.396846 4.895500 5.961202 5.771474 0.000000 3.478766 3.604562 1.350285 4.675762 3.251811 5.435743 2.456847 4.343448 5.339128 7.152180 4.309104 5.948921 1.395414 6.291800 7.796491 7.434845 2.375159 0.000000 4.772674 2.364834 4.126410 6.016971 5.011626 4.759194 3.746569 4.284230 5.192867 6.149453 4.563960 5.279873 2.442398 5.228967 6.493132 6.088531 1.381150 2.776292 0.000000 4.713702 4.118973 2.357140 5.994130 4.366219 5.960734 3.736530 4.991613 6.265388 7.779438 5.244638 6.648886 2.436255 6.568908 8.235695 7.704412 2.764328 1.383567 2.426718 0.000000 7.452526 6.196422 10.125421 7.838650 8.255214 4.179232 7.962684 5.512833 4.834074 2.428895 5.704151 3.647347 8.039031 3.769559 1.494342 2.518647 7.228841 9.191172 7.696604 9.592780 0.000000 5.238827 3.623736 3.621169 6.555294 5.123516 5.651002 4.225710 4.953485 6.190389 7.324747 5.338687 6.346597 2.802508 6.072761 7.636307 7.076569 2.381116 2.389151 1.394385 1.393695 8.897799 0.000000 2.250084 2.557661 3.658861 2.627114 3.408116 4.708766 1.019379 3.978327 3.339250 5.423807 3.024517 4.401821 2.062434 5.950737 6.481807 6.735425 2.684749 3.256128 4.031773 4.441176 7.716658 4.735695 0.000000 5.386140 4.935192 7.049692 6.476856 5.373569 2.093592 6.020844 2.694087 4.307043 3.898313 3.895313 3.356644 5.604995 1.080815 3.437224 2.180095 5.065229 6.192584 5.193410 6.306361 4.694248 5.826832 6.401918 0.000000 7.089600 5.981640 9.197432 7.900344 7.447112 3.307355 7.658640 4.535814 5.095107 3.378023 5.338576 3.777284 7.383636 2.117039 2.181277 1.081088 6.575206 8.231239 6.717435 8.366464 2.720404 7.648750 7.746600 2.535892 0.000000 5.563257 2.598355 5.208229 6.762444 5.904048 4.897355 4.603437 4.712649 5.504403 6.043475 5.070309 5.375749 3.411300 5.159848 6.232011 5.829672 2.135710 3.858178 1.082148 3.417540 7.300012 2.172354 4.738229 5.162248 6.351173 0.000000 5.476896 5.200910 2.583637 6.729977 4.910239 6.856803 4.591224 5.828033 7.229956 8.779581 6.137443 7.621333 3.405128 7.408215 9.202279 8.590882 3.846413 2.134847 3.416286 1.082301 10.575158 2.169468 5.353168 7.038284 9.207111 4.328520 0.000000 8.058074 7.108810 10.798015 8.433394 8.750700 4.660362 8.725159 5.993633 5.497112 3.161312 6.288846 4.284800 8.814048 4.078187 2.132315 2.788581 8.064194 9.909790 8.506684 10.299982 1.094067 9.640223 8.550482 4.891987 2.716368 8.134975 11.243459 0.000000 7.581057 6.377644 10.416473 7.781255 8.528573 4.699342 8.063523 5.963906 4.860282 2.530714 5.918114 3.866198 8.287559 4.558688 2.144105 3.433600 7.526093 9.524675 8.121444 10.032835 1.089013 9.382416 7.696957 5.558195 3.780339 7.755042 11.050000 1.782049 0.000000 8.008302 6.274257 10.412108 8.506127 8.796040 4.657262 8.336962 5.986317 5.472028 3.140190 6.270340 4.267109 8.255224 4.092010 2.130955 2.810255 7.293485 9.376946 7.592203 9.643370 1.094502 8.810268 8.078864 4.912437 2.757136 7.053713 10.624093 1.759171 1.780881 0.000000 6.284767 4.504240 4.497378 7.623106 6.088540 6.378286 5.308426 5.777184 7.126855 8.061162 6.292278 7.156802 3.885228 6.612256 8.234806 7.568788 3.364244 3.370820 2.145411 2.145008 9.435016 1.082721 5.801600 6.256357 8.016456 2.502521 2.498503 10.151491 9.986790 9.247301 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,-1.9458,.069;.3296,1.1454,-1.6841;4.2448,-.2714,.5118;1.0029,-3.2249,-.6187;1.8109,-1.8603,1.3692;-1.9507,.0413,.9208;2.0107,-.9511,-.9909;-.6885,-.3444,1.2198;-1.4325,-1.4144,-.6671;-3.616,-.3985,-.734;-.4687,-1.1989,.2338;-2.3966,-.6043,-.2203;2.2671,.3901,-.5896;-2.7351,.9326,1.5912;-4.3973,.467,-.1005;-3.9757,1.1542,1.0788;1.4226,1.4455,-.9419;3.3905,.7171,.1708;1.6604,2.7559,-.5761;3.6641,2.0122,.5734;-5.7646,.7304,-.6428;2.7902,3.0295,.194;1.6344,-1.0402,-1.9341;-2.3177,1.397,2.4734;-4.6417,1.8524,1.5665;.972,3.5323,-.8832;4.5496,2.21,1.1633;-6.5172,.5194,.1227;-5.9633,.1218,-1.5238;-5.8627,1.7886,-.9047;2.9937,4.0484,.4984; 0.4837539 0.1873614 0.1556288 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534140030 -1485.06534140 1 1.480547095170e+03 -7.552700148564e+03 2.556245790530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11242075792. 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= 149331 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.00D-14 1.04D-09 XBig12= 2.71D+02 8.14D+00. AX will form 93 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 1 Test12= 4.00D-14 1.04D-09 XBig12= 4.56D+01 1.07D+00. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 2 Test12= 4.00D-14 1.04D-09 XBig12= 3.24D-01 5.83D-02. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 3 Test12= 4.00D-14 1.04D-09 XBig12= 1.69D-03 3.49D-03. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 4.00D-14 1.04D-09 XBig12= 1.04D-05 3.13D-04. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 91 vectors produced by pass 5 Test12= 4.00D-14 1.04D-09 XBig12= 3.08D-08 1.36D-05. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 60 vectors produced by pass 6 Test12= 4.00D-14 1.04D-09 XBig12= 5.43D-11 4.67D-07. 5 vectors produced by pass 7 Test12= 4.00D-14 1.04D-09 XBig12= 7.94D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.63D-15 Solved reduced A of dimension 621 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.107 -37.705 289.122 36.407 34.051 228.868 359.646 -41.636 317.843 49.872 46.387 268.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21034.900S 2022-06-14T19:29:46.000 -89.10172 -24.71381 -24.70990 -19.15393 -19.15293 -14.44899 -14.38052 -14.37941 -14.34259 -14.34101 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24744 -10.20447 -10.20059 -10.19404 -10.19334 -10.17049 -8.16306 -6.12565 -6.12554 -6.12430 -1.25284 -1.24979 -1.15978 -1.13261 -1.04860 -0.98674 -0.97196 -0.96373 -0.88340 -0.87831 -0.82201 -0.78047 -0.77494 -0.75588 -0.71930 -0.69092 -0.66115 -0.65408 -0.65216 -0.62723 -0.58810 -0.58494 -0.56419 -0.55603 -0.54980 -0.54270 -0.52569 -0.52005 -0.51084 -0.49630 -0.49139 -0.49082 -0.48542 -0.47688 -0.45879 -0.45825 -0.43950 -0.41401 -0.41122 -0.40756 -0.39579 -0.39344 -0.39079 -0.38923 -0.38422 -0.38061 -0.37837 -0.36356 -0.35235 -0.34903 -0.33581 -0.32806 -0.30265 -0.28998 -0.28123 -0.27068 -0.26841 -0.07754 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00888 0.01531 0.02519 0.02864 0.02906 0.03267 0.04221 0.04459 0.04827 0.05176 0.05326 0.05958 0.06126 0.06577 0.06832 0.06971 0.07286 0.07700 0.08278 0.08657 0.08869 0.09348 0.09596 0.09731 0.10194 0.10613 0.10881 0.11166 0.11724 0.12190 0.12794 0.12953 0.13640 0.14216 0.14420 0.14603 0.14821 0.15039 0.15595 0.15618 0.15752 0.16064 0.16555 0.17397 0.17653 0.18001 0.18328 0.18694 0.19286 0.19643 0.20018 0.20090 0.20372 0.20542 0.20812 0.21072 0.21227 0.21370 0.21485 0.22065 0.22466 0.22757 0.22873 0.23543 0.23711 0.23873 0.24130 0.24267 0.24830 0.24934 0.25783 0.26037 0.26182 0.26364 0.26712 0.26842 0.27259 0.27431 0.28140 0.28351 0.28815 0.28958 0.29327 0.29977 0.30405 0.30788 0.31211 0.31414 0.32163 0.32560 0.32779 0.33494 0.33909 0.34580 0.34890 0.35494 0.35789 0.36157 0.36615 0.36920 0.37191 0.38010 0.38797 0.39155 0.39524 0.39959 0.40238 0.41140 0.41642 0.42204 0.42984 0.43545 0.44340 0.44597 0.45857 0.46252 0.46714 0.47185 0.47985 0.48484 0.49226 0.49957 0.51295 0.52396 0.52466 0.52995 0.54012 0.54492 0.55570 0.55832 0.57287 0.57762 0.58025 0.58617 0.59101 0.60261 0.60797 0.61374 0.63054 0.63555 0.64223 0.65620 0.66757 0.66863 0.67199 0.67738 0.68174 0.69442 0.69959 0.70374 0.71156 0.71802 0.72029 0.72478 0.74187 0.75456 0.76112 0.77241 0.77809 0.78945 0.79991 0.80650 0.81232 0.81699 0.82325 0.82653 0.83250 0.84338 0.84883 0.85762 0.86127 0.87561 0.87855 0.89181 0.90341 0.91545 0.91750 0.92248 0.92925 0.93351 0.94306 0.95275 0.95486 0.96655 0.96951 0.97289 0.98353 0.98852 1.00073 1.00720 1.00836 1.01703 1.01946 1.02587 1.03446 1.04379 1.05179 1.05612 1.06718 1.07749 1.08520 1.09630 1.10111 1.10647 1.14276 1.15070 1.15429 1.15787 1.17018 1.18315 1.18889 1.19979 1.21078 1.21914 1.22426 1.23687 1.25638 1.26378 1.28315 1.28845 1.30026 1.33791 1.35314 1.37101 1.37177 1.38733 1.41853 1.42650 1.44019 1.45080 1.45527 1.45878 1.47076 1.47592 1.48498 1.49899 1.51912 1.52704 1.53332 1.53883 1.54391 1.54566 1.55716 1.56055 1.57224 1.59203 1.59528 1.60359 1.60691 1.61747 1.63057 1.64800 1.66361 1.67533 1.68115 1.69143 1.70741 1.71284 1.72860 1.73533 1.75148 1.76011 1.77982 1.78542 1.79108 1.80886 1.81846 1.83552 1.84749 1.85103 1.87193 1.88154 1.89485 1.89920 1.90444 1.91659 1.92453 1.95985 1.96655 1.96843 1.98572 1.98925 1.99502 1.99989 2.00760 2.01418 2.03406 2.04742 2.09342 2.10543 2.10819 2.12393 2.13308 2.14584 2.16968 2.17809 2.19605 2.20300 2.20844 2.26918 2.27614 2.28597 2.29914 2.32367 2.32715 2.34388 2.37049 2.38583 2.43877 2.44915 2.46573 2.47282 2.48092 2.50252 2.51140 2.51962 2.54814 2.55922 2.56776 2.60963 2.63702 2.64451 2.64937 2.66462 2.67618 2.68259 2.68580 2.69061 2.70219 2.70613 2.72625 2.73755 2.73998 2.75210 2.76188 2.77174 2.78062 2.78784 2.78944 2.79542 2.80985 2.81234 2.82635 2.83462 2.85145 2.85811 2.86994 2.88314 2.88569 2.88638 2.91194 2.92339 2.93385 2.93709 2.96924 2.97918 2.98022 2.98991 3.00422 3.03388 3.07980 3.09636 3.10274 3.11600 3.12325 3.14453 3.15540 3.19779 3.21250 3.30519 3.32900 3.33669 3.35203 3.43538 3.48605 3.49281 3.52693 3.54626 3.55143 3.58828 3.61513 3.62995 3.64859 3.73768 3.77411 3.77994 3.78354 3.78798 3.80064 3.82092 3.86922 3.88020 3.90862 3.93558 3.95530 3.96295 3.96753 3.98229 3.98911 4.01003 4.05296 4.08107 4.10399 4.11640 4.12763 4.17093 4.31078 4.31542 4.42904 4.43579 4.66733 4.68538 4.78206 4.82156 4.87150 4.92190 5.03071 5.06257 5.07092 5.08598 5.12341 5.20423 5.29335 5.31902 5.40425 6.33487 6.39340 6.46090 6.48690 6.72040 6.79920 8.19941 17.36028 17.42827 17.55443 23.51196 23.74293 23.84084 23.87249 23.89001 23.89407 23.94601 23.98097 24.02589 24.07307 24.14080 24.17196 35.45788 35.53227 35.55603 35.66256 35.71506 49.85852 49.90774 66.79995 66.81010 189.31471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030761 -0.081537 -0.165773 -0.227894 -0.246936 0.109533 -0.572335 0.162913 -0.028432 -0.155140 -1.084543 -0.080562 1.024113 -0.018963 0.219851 -0.097945 -0.608649 -0.699929 0.201343 0.173076 -0.472419 -0.308650 0.386507 0.212460 0.199845 0.182701 0.182381 0.198280 0.174626 0.200736 0.190581 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S F F O O N N N N N C C C C C C C C C C C C 1.030761 -0.081537 -0.165773 -0.227894 -0.246936 0.109533 -0.185828 0.162913 -0.028432 -0.155140 -1.084543 -0.080562 1.024113 0.193498 0.219851 0.101900 -0.608649 -0.699929 0.384044 0.355458 0.101223 -0.118069 0.00000 -3.05422737e+00 5.53368319e+00 7.30550772e-01 3.46107049e+02 -3.77054853e+01 2.89122086e+02 3.64071403e+01 3.40509319e+01 2.28867599e+02 -4.6303 0.0007 0.0011 0.0012 2.6594 6.8083 20.3688 36.9741 44.7654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0265 36.2193 44.2350 53.9597 77.1970 85.2082 124.3812 127.8116 161.5110 187.3885 243.5572 249.1293 252.2861 273.2073 292.7858 304.9270 351.4757 363.3786 385.1329 398.1480 443.1901 488.3774 497.8440 505.0735 509.1178 550.4773 561.2045 567.8434 579.9705 596.3398 620.2847 638.9067 640.6762 708.9748 717.7454 738.1249 786.6148 793.0846 794.4617 821.8922 825.2856 854.8964 877.9718 900.7402 961.7015 974.7154 984.6832 993.7373 998.6184 1040.6883 1049.5927 1077.8763 1100.5975 1152.8566 1171.0167 1223.0427 1228.7184 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 flumetsulam CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 568 A 546 A 546 878 568 83 83 2030.8712592249 31 31 31 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 -0.0326308203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648134 0.000000 3.542655 4.707182 0.000000 1.460100 4.548363 4.528813 0.000000 1.459074 4.533315 3.030401 2.542938 0.000000 3.783521 3.633768 6.216802 4.664950 4.238710 0.000000 1.687101 2.775233 2.776845 2.514804 2.537058 4.509137 0.000000 2.699079 3.418877 4.984377 3.812950 2.927043 1.353208 3.541402 0.000000 2.741473 3.269819 5.909919 3.035008 3.855506 2.215678 3.489285 2.293281 0.000000 5.078811 4.342113 7.959850 5.416233 6.000936 2.388554 5.659593 3.520009 2.409172 0.000000 1.794202 3.132302 4.811885 2.645182 2.631198 2.050937 2.776494 1.323197 1.336773 3.388585 0.000000 3.806912 3.554778 6.689905 4.310844 4.669847 1.384820 4.487655 2.249250 1.336280 1.339040 2.068018 0.000000 2.669899 2.349905 2.358381 3.829733 3.018152 4.493582 1.423225 3.542446 4.116885 5.937403 3.269143 4.782798 0.000000 5.072428 4.490543 7.164726 6.011724 5.340015 1.363481 5.721739 2.440687 3.507873 2.820353 3.394445 2.399537 5.483753 0.000000 6.055600 5.031015 8.695111 6.562049 6.791025 2.685196 6.623151 4.019524 3.556787 1.326981 4.280263 2.272544 6.682682 2.416930 0.000000 6.078427 5.115613 8.362467 6.844358 6.531253 2.316140 6.674872 3.615459 4.014276 2.413885 4.307043 2.696931 6.506911 1.360474 1.428573 0.000000 3.548930 1.354776 3.609143 4.700322 4.052226 4.101281 2.468209 3.511926 4.050425 5.369419 3.457198 4.394169 1.396846 4.895500 5.961202 5.771474 0.000000 3.478766 3.604562 1.350285 4.675762 3.251811 5.435743 2.456847 4.343448 5.339128 7.152180 4.309104 5.948921 1.395414 6.291800 7.796491 7.434845 2.375159 0.000000 4.772674 2.364834 4.126410 6.016971 5.011626 4.759194 3.746569 4.284230 5.192867 6.149453 4.563960 5.279873 2.442398 5.228967 6.493132 6.088531 1.381150 2.776292 0.000000 4.713702 4.118973 2.357140 5.994130 4.366219 5.960734 3.736530 4.991613 6.265388 7.779438 5.244638 6.648886 2.436255 6.568908 8.235695 7.704412 2.764328 1.383567 2.426718 0.000000 7.452526 6.196422 10.125421 7.838650 8.255214 4.179232 7.962684 5.512833 4.834074 2.428895 5.704151 3.647347 8.039031 3.769559 1.494342 2.518647 7.228841 9.191172 7.696604 9.592780 0.000000 5.238827 3.623736 3.621169 6.555294 5.123516 5.651002 4.225710 4.953485 6.190389 7.324747 5.338687 6.346597 2.802508 6.072761 7.636307 7.076569 2.381116 2.389151 1.394385 1.393695 8.897799 0.000000 2.250084 2.557661 3.658861 2.627114 3.408116 4.708766 1.019379 3.978327 3.339250 5.423807 3.024517 4.401821 2.062434 5.950737 6.481807 6.735425 2.684749 3.256128 4.031773 4.441176 7.716658 4.735695 0.000000 5.386140 4.935192 7.049692 6.476856 5.373569 2.093592 6.020844 2.694087 4.307043 3.898313 3.895313 3.356644 5.604995 1.080815 3.437224 2.180095 5.065229 6.192584 5.193410 6.306361 4.694248 5.826832 6.401918 0.000000 7.089600 5.981640 9.197432 7.900344 7.447112 3.307355 7.658640 4.535814 5.095107 3.378023 5.338576 3.777284 7.383636 2.117039 2.181277 1.081088 6.575206 8.231239 6.717435 8.366464 2.720404 7.648750 7.746600 2.535892 0.000000 5.563257 2.598355 5.208229 6.762444 5.904048 4.897355 4.603437 4.712649 5.504403 6.043475 5.070309 5.375749 3.411300 5.159848 6.232011 5.829672 2.135710 3.858178 1.082148 3.417540 7.300012 2.172354 4.738229 5.162248 6.351173 0.000000 5.476896 5.200910 2.583637 6.729977 4.910239 6.856803 4.591224 5.828033 7.229956 8.779581 6.137443 7.621333 3.405128 7.408215 9.202279 8.590882 3.846413 2.134847 3.416286 1.082301 10.575158 2.169468 5.353168 7.038284 9.207111 4.328520 0.000000 8.058074 7.108810 10.798015 8.433394 8.750700 4.660362 8.725159 5.993633 5.497112 3.161312 6.288846 4.284800 8.814048 4.078187 2.132315 2.788581 8.064194 9.909790 8.506684 10.299982 1.094067 9.640223 8.550482 4.891987 2.716368 8.134975 11.243459 0.000000 7.581057 6.377644 10.416473 7.781255 8.528573 4.699342 8.063523 5.963906 4.860282 2.530714 5.918114 3.866198 8.287559 4.558688 2.144105 3.433600 7.526093 9.524675 8.121444 10.032835 1.089013 9.382416 7.696957 5.558195 3.780339 7.755042 11.050000 1.782049 0.000000 8.008302 6.274257 10.412108 8.506127 8.796040 4.657262 8.336962 5.986317 5.472028 3.140190 6.270340 4.267109 8.255224 4.092010 2.130955 2.810255 7.293485 9.376946 7.592203 9.643370 1.094502 8.810268 8.078864 4.912437 2.757136 7.053713 10.624093 1.759171 1.780881 0.000000 6.284767 4.504240 4.497378 7.623106 6.088540 6.378286 5.308426 5.777184 7.126855 8.061162 6.292278 7.156802 3.885228 6.612256 8.234806 7.568788 3.364244 3.370820 2.145411 2.145008 9.435016 1.082721 5.801600 6.256357 8.016456 2.502521 2.498503 10.151491 9.986790 9.247301 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,-1.9458,.069;.3296,1.1454,-1.6841;4.2448,-.2714,.5118;1.0029,-3.2249,-.6187;1.8109,-1.8603,1.3692;-1.9507,.0413,.9208;2.0107,-.9511,-.9909;-.6885,-.3444,1.2198;-1.4325,-1.4144,-.6671;-3.616,-.3985,-.734;-.4687,-1.1989,.2338;-2.3966,-.6043,-.2203;2.2671,.3901,-.5896;-2.7351,.9326,1.5912;-4.3973,.467,-.1005;-3.9757,1.1542,1.0788;1.4226,1.4455,-.9419;3.3905,.7171,.1708;1.6604,2.7559,-.5761;3.6641,2.0122,.5734;-5.7646,.7304,-.6428;2.7902,3.0295,.194;1.6344,-1.0402,-1.9341;-2.3177,1.397,2.4734;-4.6417,1.8524,1.5665;.972,3.5323,-.8832;4.5496,2.21,1.1633;-6.5172,.5194,.1227;-5.9633,.1218,-1.5238;-5.8627,1.7886,-.9047;2.9937,4.0484,.4984; 0.4837539 0.1873614 0.1556288 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534140014 -1485.06534140 1 1.480547094412e+03 -7.552700148672e+03 2.556245791397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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. PT220.700S 2022-06-14T19:30:14.000 -89.10172 -24.71381 -24.70990 -19.15393 -19.15293 -14.44899 -14.38052 -14.37941 -14.34259 -14.34101 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24744 -10.20447 -10.20059 -10.19404 -10.19334 -10.17049 -8.16306 -6.12565 -6.12554 -6.12430 -1.25284 -1.24979 -1.15978 -1.13261 -1.04860 -0.98674 -0.97196 -0.96373 -0.88340 -0.87831 -0.82201 -0.78047 -0.77494 -0.75588 -0.71930 -0.69092 -0.66115 -0.65408 -0.65216 -0.62723 -0.58810 -0.58494 -0.56419 -0.55603 -0.54980 -0.54270 -0.52569 -0.52005 -0.51084 -0.49630 -0.49139 -0.49082 -0.48542 -0.47688 -0.45879 -0.45825 -0.43950 -0.41401 -0.41122 -0.40756 -0.39579 -0.39344 -0.39079 -0.38923 -0.38422 -0.38061 -0.37837 -0.36356 -0.35235 -0.34903 -0.33581 -0.32806 -0.30265 -0.28998 -0.28123 -0.27068 -0.26841 -0.07754 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00888 0.01531 0.02519 0.02864 0.02906 0.03267 0.04221 0.04459 0.04827 0.05176 0.05326 0.05958 0.06126 0.06577 0.06832 0.06971 0.07286 0.07700 0.08278 0.08657 0.08869 0.09348 0.09596 0.09731 0.10194 0.10613 0.10881 0.11166 0.11724 0.12190 0.12794 0.12953 0.13640 0.14216 0.14420 0.14603 0.14821 0.15039 0.15595 0.15618 0.15752 0.16064 0.16555 0.17397 0.17653 0.18001 0.18328 0.18694 0.19286 0.19643 0.20018 0.20090 0.20372 0.20542 0.20812 0.21072 0.21227 0.21370 0.21485 0.22065 0.22466 0.22757 0.22873 0.23543 0.23711 0.23873 0.24130 0.24267 0.24830 0.24934 0.25783 0.26037 0.26182 0.26364 0.26712 0.26842 0.27259 0.27431 0.28140 0.28351 0.28815 0.28958 0.29327 0.29977 0.30405 0.30788 0.31211 0.31414 0.32163 0.32560 0.32779 0.33494 0.33909 0.34580 0.34890 0.35494 0.35789 0.36157 0.36615 0.36920 0.37191 0.38010 0.38797 0.39155 0.39524 0.39959 0.40238 0.41140 0.41642 0.42204 0.42984 0.43545 0.44340 0.44597 0.45857 0.46252 0.46714 0.47185 0.47985 0.48484 0.49226 0.49957 0.51295 0.52396 0.52466 0.52995 0.54012 0.54492 0.55570 0.55832 0.57287 0.57762 0.58025 0.58617 0.59101 0.60261 0.60797 0.61374 0.63054 0.63555 0.64223 0.65620 0.66757 0.66863 0.67199 0.67738 0.68174 0.69442 0.69959 0.70374 0.71156 0.71802 0.72029 0.72478 0.74187 0.75456 0.76112 0.77241 0.77809 0.78945 0.79991 0.80650 0.81232 0.81699 0.82325 0.82653 0.83250 0.84338 0.84883 0.85762 0.86127 0.87561 0.87855 0.89181 0.90341 0.91545 0.91750 0.92248 0.92925 0.93351 0.94306 0.95275 0.95486 0.96655 0.96951 0.97289 0.98353 0.98852 1.00073 1.00720 1.00836 1.01703 1.01946 1.02587 1.03446 1.04379 1.05179 1.05612 1.06718 1.07749 1.08520 1.09630 1.10111 1.10647 1.14276 1.15070 1.15429 1.15787 1.17018 1.18315 1.18889 1.19979 1.21078 1.21914 1.22426 1.23687 1.25638 1.26378 1.28315 1.28845 1.30026 1.33791 1.35314 1.37101 1.37177 1.38733 1.41853 1.42650 1.44019 1.45080 1.45527 1.45878 1.47076 1.47592 1.48498 1.49899 1.51912 1.52704 1.53332 1.53883 1.54391 1.54566 1.55716 1.56055 1.57224 1.59203 1.59528 1.60359 1.60691 1.61747 1.63057 1.64800 1.66361 1.67533 1.68115 1.69143 1.70741 1.71284 1.72860 1.73533 1.75148 1.76011 1.77982 1.78542 1.79108 1.80886 1.81846 1.83552 1.84749 1.85103 1.87193 1.88154 1.89485 1.89920 1.90444 1.91659 1.92453 1.95985 1.96655 1.96843 1.98572 1.98925 1.99502 1.99989 2.00760 2.01418 2.03406 2.04742 2.09342 2.10543 2.10819 2.12393 2.13308 2.14584 2.16968 2.17809 2.19605 2.20300 2.20844 2.26918 2.27614 2.28597 2.29914 2.32367 2.32715 2.34388 2.37049 2.38583 2.43877 2.44915 2.46573 2.47282 2.48092 2.50252 2.51140 2.51962 2.54814 2.55922 2.56776 2.60963 2.63702 2.64451 2.64937 2.66462 2.67618 2.68259 2.68580 2.69061 2.70219 2.70613 2.72625 2.73755 2.73998 2.75210 2.76188 2.77174 2.78062 2.78784 2.78944 2.79542 2.80985 2.81234 2.82635 2.83462 2.85145 2.85811 2.86994 2.88314 2.88569 2.88638 2.91194 2.92339 2.93385 2.93709 2.96924 2.97918 2.98022 2.98991 3.00422 3.03388 3.07980 3.09636 3.10274 3.11600 3.12325 3.14453 3.15540 3.19779 3.21250 3.30519 3.32900 3.33669 3.35203 3.43538 3.48605 3.49281 3.52693 3.54626 3.55143 3.58828 3.61513 3.62995 3.64859 3.73768 3.77411 3.77994 3.78354 3.78798 3.80064 3.82092 3.86922 3.88020 3.90862 3.93558 3.95530 3.96295 3.96753 3.98229 3.98911 4.01003 4.05296 4.08107 4.10399 4.11640 4.12763 4.17093 4.31078 4.31542 4.42904 4.43579 4.66733 4.68538 4.78206 4.82156 4.87150 4.92190 5.03071 5.06257 5.07092 5.08598 5.12341 5.20423 5.29335 5.31902 5.40425 6.33487 6.39340 6.46090 6.48690 6.72040 6.79920 8.19941 17.36028 17.42827 17.55443 23.51196 23.74293 23.84084 23.87249 23.89001 23.89407 23.94601 23.98097 24.02589 24.07307 24.14080 24.17196 35.45788 35.53227 35.55603 35.66256 35.71506 49.85852 49.90774 66.79995 66.81010 189.31471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030761 -0.081537 -0.165773 -0.227894 -0.246936 0.109534 -0.572335 0.162913 -0.028433 -0.155140 -1.084543 -0.080562 1.024113 -0.018963 0.219851 -0.097945 -0.608649 -0.699929 0.201343 0.173076 -0.472419 -0.308650 0.386507 0.212460 0.199845 0.182701 0.182381 0.198280 0.174626 0.200736 0.190581 -0.00000 -7.7631 14.0652 1.8569 16.1723 -99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434 23.0577 -13.2613 -9.7965 2.3225 -18.2711 4.3434 -177.8023 119.3280 -3.8054 7.1668 120.2257 39.4177 -1.2341 15.8512 20.3031 13.6033 -5225.3002 -2126.2719 -690.9974 -167.2424 -64.8058 102.2264 -38.5463 -61.8594 35.8937 -1279.5842 -1130.0647 -481.0727 82.2104 -0.5223 -44.0229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Wavefunction flumetsulam CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0653414 RMSD=5.825e-09 Dipole=2.4394837,5.7910659,-0.9980675 Quadrupole=18.6674775,-10.5530816,-8.1143959,0.852694,-11.652072,-4.5456867 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8570056919 -2.0569633319 0.0511000521 0 -0.4981814962 1.2264501286 1.6000739326 0 -4.086489309 -0.7963452078 -0.6780640602 0 -0.6018998174 -3.2571772987 0.8424904096 0 -1.4397589702 -2.1421508632 -1.2838305575 0 2.0458145611 0.2188984635 -0.7909920642 0 -1.8837249299 -1.0983110596 0.9855206139 0 0.8563262851 -0.3338474685 -1.1238014888 0 1.6030630376 -1.1719219913 0.875987224 0 3.6480241263 0.0977913484 0.9763352974 0 0.676859844 -1.1364889085 -0.0872646397 0 2.4933187819 -0.2868550394 0.4180071523 0 -2.2672146522 0.1712554826 0.4690843428 0 2.7619786557 1.1472074791 -1.4870037441 0 4.3618229669 1.002843579 0.3188776343 0 3.9360793078 1.5500766372 -0.9301617704 0 -1.5717199805 1.3416034566 0.7817381792 0 -3.3729466989 0.3081277808 -0.371036569 0 -1.9354870086 2.5853803543 0.3039645025 0 -3.7681798201 1.5299216492 -0.8860783299 0 5.6549642361 1.4642300746 0.9087641889 0 -3.0408557777 2.6679009847 -0.5420014645 0 -1.5569883303 -1.0751840285 1.9508398251 0 2.3479986624 1.4952929292 -2.4227483419 0 4.5459230713 2.2859524576 -1.4354620168 0 -1.3601305769 3.4576960215 0.5851669987 0 -4.633483785 1.579116552 -1.534310596 0 6.4714127085 1.2903035523 0.2015554343 0 5.8687127617 0.9473191655 1.8431435786 0 5.6155043206 2.542429966 1.092781396 0 -3.3409166948 3.6313910753 -0.9343480466 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 flumetsulam CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 568 A 546 A 546 878 568 83 83 2030.8712592249 31 31 31 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 -0.0326308203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648134 0.000000 3.542655 4.707182 0.000000 1.460100 4.548363 4.528813 0.000000 1.459074 4.533315 3.030401 2.542938 0.000000 3.783521 3.633768 6.216802 4.664950 4.238710 0.000000 1.687101 2.775233 2.776845 2.514804 2.537058 4.509137 0.000000 2.699079 3.418877 4.984377 3.812950 2.927043 1.353208 3.541402 0.000000 2.741473 3.269819 5.909919 3.035008 3.855506 2.215678 3.489285 2.293281 0.000000 5.078811 4.342113 7.959850 5.416233 6.000936 2.388554 5.659593 3.520009 2.409172 0.000000 1.794202 3.132302 4.811885 2.645182 2.631198 2.050937 2.776494 1.323197 1.336773 3.388585 0.000000 3.806912 3.554778 6.689905 4.310844 4.669847 1.384820 4.487655 2.249250 1.336280 1.339040 2.068018 0.000000 2.669899 2.349905 2.358381 3.829733 3.018152 4.493582 1.423225 3.542446 4.116885 5.937403 3.269143 4.782798 0.000000 5.072428 4.490543 7.164726 6.011724 5.340015 1.363481 5.721739 2.440687 3.507873 2.820353 3.394445 2.399537 5.483753 0.000000 6.055600 5.031015 8.695111 6.562049 6.791025 2.685196 6.623151 4.019524 3.556787 1.326981 4.280263 2.272544 6.682682 2.416930 0.000000 6.078427 5.115613 8.362467 6.844358 6.531253 2.316140 6.674872 3.615459 4.014276 2.413885 4.307043 2.696931 6.506911 1.360474 1.428573 0.000000 3.548930 1.354776 3.609143 4.700322 4.052226 4.101281 2.468209 3.511926 4.050425 5.369419 3.457198 4.394169 1.396846 4.895500 5.961202 5.771474 0.000000 3.478766 3.604562 1.350285 4.675762 3.251811 5.435743 2.456847 4.343448 5.339128 7.152180 4.309104 5.948921 1.395414 6.291800 7.796491 7.434845 2.375159 0.000000 4.772674 2.364834 4.126410 6.016971 5.011626 4.759194 3.746569 4.284230 5.192867 6.149453 4.563960 5.279873 2.442398 5.228967 6.493132 6.088531 1.381150 2.776292 0.000000 4.713702 4.118973 2.357140 5.994130 4.366219 5.960734 3.736530 4.991613 6.265388 7.779438 5.244638 6.648886 2.436255 6.568908 8.235695 7.704412 2.764328 1.383567 2.426718 0.000000 7.452526 6.196422 10.125421 7.838650 8.255214 4.179232 7.962684 5.512833 4.834074 2.428895 5.704151 3.647347 8.039031 3.769559 1.494342 2.518647 7.228841 9.191172 7.696604 9.592780 0.000000 5.238827 3.623736 3.621169 6.555294 5.123516 5.651002 4.225710 4.953485 6.190389 7.324747 5.338687 6.346597 2.802508 6.072761 7.636307 7.076569 2.381116 2.389151 1.394385 1.393695 8.897799 0.000000 2.250084 2.557661 3.658861 2.627114 3.408116 4.708766 1.019379 3.978327 3.339250 5.423807 3.024517 4.401821 2.062434 5.950737 6.481807 6.735425 2.684749 3.256128 4.031773 4.441176 7.716658 4.735695 0.000000 5.386140 4.935192 7.049692 6.476856 5.373569 2.093592 6.020844 2.694087 4.307043 3.898313 3.895313 3.356644 5.604995 1.080815 3.437224 2.180095 5.065229 6.192584 5.193410 6.306361 4.694248 5.826832 6.401918 0.000000 7.089600 5.981640 9.197432 7.900344 7.447112 3.307355 7.658640 4.535814 5.095107 3.378023 5.338576 3.777284 7.383636 2.117039 2.181277 1.081088 6.575206 8.231239 6.717435 8.366464 2.720404 7.648750 7.746600 2.535892 0.000000 5.563257 2.598355 5.208229 6.762444 5.904048 4.897355 4.603437 4.712649 5.504403 6.043475 5.070309 5.375749 3.411300 5.159848 6.232011 5.829672 2.135710 3.858178 1.082148 3.417540 7.300012 2.172354 4.738229 5.162248 6.351173 0.000000 5.476896 5.200910 2.583637 6.729977 4.910239 6.856803 4.591224 5.828033 7.229956 8.779581 6.137443 7.621333 3.405128 7.408215 9.202279 8.590882 3.846413 2.134847 3.416286 1.082301 10.575158 2.169468 5.353168 7.038284 9.207111 4.328520 0.000000 8.058074 7.108810 10.798015 8.433394 8.750700 4.660362 8.725159 5.993633 5.497112 3.161312 6.288846 4.284800 8.814048 4.078187 2.132315 2.788581 8.064194 9.909790 8.506684 10.299982 1.094067 9.640223 8.550482 4.891987 2.716368 8.134975 11.243459 0.000000 7.581057 6.377644 10.416473 7.781255 8.528573 4.699342 8.063523 5.963906 4.860282 2.530714 5.918114 3.866198 8.287559 4.558688 2.144105 3.433600 7.526093 9.524675 8.121444 10.032835 1.089013 9.382416 7.696957 5.558195 3.780339 7.755042 11.050000 1.782049 0.000000 8.008302 6.274257 10.412108 8.506127 8.796040 4.657262 8.336962 5.986317 5.472028 3.140190 6.270340 4.267109 8.255224 4.092010 2.130955 2.810255 7.293485 9.376946 7.592203 9.643370 1.094502 8.810268 8.078864 4.912437 2.757136 7.053713 10.624093 1.759171 1.780881 0.000000 6.284767 4.504240 4.497378 7.623106 6.088540 6.378286 5.308426 5.777184 7.126855 8.061162 6.292278 7.156802 3.885228 6.612256 8.234806 7.568788 3.364244 3.370820 2.145411 2.145008 9.435016 1.082721 5.801600 6.256357 8.016456 2.502521 2.498503 10.151491 9.986790 9.247301 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,-1.9458,.069;.3296,1.1454,-1.6841;4.2448,-.2714,.5118;1.0029,-3.2249,-.6187;1.8109,-1.8603,1.3692;-1.9507,.0413,.9208;2.0107,-.9511,-.9909;-.6885,-.3444,1.2198;-1.4325,-1.4144,-.6671;-3.616,-.3985,-.734;-.4687,-1.1989,.2338;-2.3966,-.6043,-.2203;2.2671,.3901,-.5896;-2.7351,.9326,1.5912;-4.3973,.467,-.1005;-3.9757,1.1542,1.0788;1.4226,1.4455,-.9419;3.3905,.7171,.1708;1.6604,2.7559,-.5761;3.6641,2.0122,.5734;-5.7646,.7304,-.6428;2.7902,3.0295,.194;1.6344,-1.0402,-1.9341;-2.3177,1.397,2.4734;-4.6417,1.8524,1.5665;.972,3.5323,-.8832;4.5496,2.21,1.1633;-6.5172,.5194,.1227;-5.9633,.1218,-1.5238;-5.8627,1.7886,-.9047;2.9937,4.0484,.4984; 0.4837539 0.1873614 0.1556288 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= 546 RedAO= T EigKep= 1.19D-06 NBF= 546 NBsUse= 546 1.00D-06 EigRej= -1.00D+00 NBFU= 546 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06534140014 -1485.06534140 1 1.480547094412e+03 -7.552700148672e+03 2.556245791397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323965039 LenY= 11323641847 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 4.6672 265.65 0.0055 0.000 82 84 0.18266 83 84 0.67226 -1484.89382452 2 Singlet-A 4.6963 264.00 0.0778 0.000 79 84 0.11463 82 84 0.66062 83 84 -0.18129 3 Singlet-A 4.8892 253.59 0.0126 0.000 79 84 0.63482 79 85 -0.13296 81 84 0.23614 82 84 -0.11340 4 Singlet-A 4.9158 252.21 0.0624 0.000 79 84 -0.21980 80 84 -0.23350 80 85 0.13047 81 84 0.59049 5 Singlet-A 5.0585 245.10 0.0395 0.000 80 84 0.53727 81 84 0.23726 81 85 -0.26718 81 86 0.11857 82 85 0.16174 83 85 0.10666 6 Singlet-A 5.1320 241.59 0.0037 0.000 82 87 -0.30691 83 85 0.54059 83 86 0.28829 7 Singlet-A 5.2778 234.92 0.2081 0.000 80 84 -0.16725 82 85 0.66909 8 Singlet-A 5.4093 229.21 0.0053 0.000 82 87 -0.21384 83 85 -0.39874 83 86 0.52208 9 Singlet-A 5.6441 219.67 0.1095 0.000 79 85 -0.34307 79 86 0.16066 80 84 -0.11294 80 85 -0.21006 81 85 -0.32900 82 86 0.40002 10 Singlet-A 5.6809 218.25 0.0399 0.000 79 84 0.10903 79 85 0.51062 79 86 -0.21421 80 85 -0.10317 81 85 -0.24751 82 86 0.26922 PT10910S 2022-06-14T19:53:01.000 -89.10172 -24.71381 -24.70990 -19.15393 -19.15293 -14.44899 -14.38052 -14.37941 -14.34259 -14.34101 -10.29983 -10.28492 -10.28436 -10.28244 -10.25740 -10.25603 -10.24744 -10.20447 -10.20059 -10.19404 -10.19334 -10.17049 -8.16306 -6.12565 -6.12554 -6.12430 -1.25284 -1.24979 -1.15978 -1.13261 -1.04860 -0.98674 -0.97196 -0.96373 -0.88340 -0.87831 -0.82201 -0.78047 -0.77494 -0.75588 -0.71930 -0.69092 -0.66115 -0.65408 -0.65216 -0.62723 -0.58810 -0.58494 -0.56419 -0.55603 -0.54980 -0.54270 -0.52569 -0.52005 -0.51084 -0.49630 -0.49139 -0.49082 -0.48542 -0.47688 -0.45879 -0.45825 -0.43950 -0.41401 -0.41122 -0.40756 -0.39579 -0.39344 -0.39079 -0.38923 -0.38422 -0.38061 -0.37837 -0.36356 -0.35235 -0.34903 -0.33581 -0.32806 -0.30265 -0.28998 -0.28123 -0.27068 -0.26841 -0.07754 -0.05433 -0.04104 -0.02550 -0.01424 -0.00515 0.00888 0.01531 0.02519 0.02864 0.02906 0.03267 0.04221 0.04459 0.04827 0.05176 0.05326 0.05958 0.06126 0.06577 0.06832 0.06971 0.07286 0.07700 0.08278 0.08657 0.08869 0.09348 0.09596 0.09731 0.10194 0.10613 0.10881 0.11166 0.11724 0.12190 0.12794 0.12953 0.13640 0.14216 0.14420 0.14603 0.14821 0.15039 0.15595 0.15618 0.15752 0.16064 0.16555 0.17397 0.17653 0.18001 0.18328 0.18694 0.19286 0.19643 0.20018 0.20090 0.20372 0.20542 0.20812 0.21072 0.21227 0.21370 0.21485 0.22065 0.22466 0.22757 0.22873 0.23543 0.23711 0.23873 0.24130 0.24267 0.24830 0.24934 0.25783 0.26037 0.26182 0.26364 0.26712 0.26842 0.27259 0.27431 0.28140 0.28351 0.28815 0.28958 0.29327 0.29977 0.30405 0.30788 0.31211 0.31414 0.32163 0.32560 0.32779 0.33494 0.33909 0.34580 0.34890 0.35494 0.35789 0.36157 0.36615 0.36920 0.37191 0.38010 0.38797 0.39155 0.39524 0.39959 0.40238 0.41140 0.41642 0.42204 0.42984 0.43545 0.44340 0.44597 0.45857 0.46252 0.46714 0.47185 0.47985 0.48484 0.49226 0.49957 0.51295 0.52396 0.52466 0.52995 0.54012 0.54492 0.55570 0.55832 0.57287 0.57762 0.58025 0.58617 0.59101 0.60261 0.60797 0.61374 0.63054 0.63555 0.64223 0.65620 0.66757 0.66863 0.67199 0.67738 0.68174 0.69442 0.69959 0.70374 0.71156 0.71802 0.72029 0.72478 0.74187 0.75456 0.76112 0.77241 0.77809 0.78945 0.79991 0.80650 0.81232 0.81699 0.82325 0.82653 0.83250 0.84338 0.84883 0.85762 0.86127 0.87561 0.87855 0.89181 0.90341 0.91545 0.91750 0.92248 0.92925 0.93351 0.94306 0.95275 0.95486 0.96655 0.96951 0.97289 0.98353 0.98852 1.00073 1.00720 1.00836 1.01703 1.01946 1.02587 1.03446 1.04379 1.05179 1.05612 1.06718 1.07749 1.08520 1.09630 1.10111 1.10647 1.14276 1.15070 1.15429 1.15787 1.17018 1.18315 1.18889 1.19979 1.21078 1.21914 1.22426 1.23687 1.25638 1.26378 1.28315 1.28845 1.30026 1.33791 1.35314 1.37101 1.37177 1.38733 1.41853 1.42650 1.44019 1.45080 1.45527 1.45878 1.47076 1.47592 1.48498 1.49899 1.51912 1.52704 1.53332 1.53883 1.54391 1.54566 1.55716 1.56055 1.57224 1.59203 1.59528 1.60359 1.60691 1.61747 1.63057 1.64800 1.66361 1.67533 1.68115 1.69143 1.70741 1.71284 1.72860 1.73533 1.75148 1.76011 1.77982 1.78542 1.79108 1.80886 1.81846 1.83552 1.84749 1.85103 1.87193 1.88154 1.89485 1.89920 1.90444 1.91659 1.92453 1.95985 1.96655 1.96843 1.98572 1.98925 1.99502 1.99989 2.00760 2.01418 2.03406 2.04742 2.09342 2.10543 2.10819 2.12393 2.13308 2.14584 2.16968 2.17809 2.19605 2.20300 2.20844 2.26918 2.27614 2.28597 2.29914 2.32367 2.32715 2.34388 2.37049 2.38583 2.43877 2.44915 2.46573 2.47282 2.48092 2.50252 2.51140 2.51962 2.54814 2.55922 2.56776 2.60963 2.63702 2.64451 2.64937 2.66462 2.67618 2.68259 2.68580 2.69061 2.70219 2.70613 2.72625 2.73755 2.73998 2.75210 2.76188 2.77174 2.78062 2.78784 2.78944 2.79542 2.80985 2.81234 2.82635 2.83462 2.85145 2.85811 2.86994 2.88314 2.88569 2.88638 2.91194 2.92339 2.93385 2.93709 2.96924 2.97918 2.98022 2.98991 3.00422 3.03388 3.07980 3.09636 3.10274 3.11600 3.12325 3.14453 3.15540 3.19779 3.21250 3.30519 3.32900 3.33669 3.35203 3.43538 3.48605 3.49281 3.52693 3.54626 3.55143 3.58828 3.61513 3.62995 3.64859 3.73768 3.77411 3.77994 3.78354 3.78798 3.80064 3.82092 3.86922 3.88020 3.90862 3.93558 3.95530 3.96295 3.96753 3.98229 3.98911 4.01003 4.05296 4.08107 4.10399 4.11640 4.12763 4.17093 4.31078 4.31542 4.42904 4.43579 4.66733 4.68538 4.78206 4.82156 4.87150 4.92190 5.03071 5.06257 5.07092 5.08598 5.12341 5.20423 5.29335 5.31902 5.40425 6.33487 6.39340 6.46090 6.48690 6.72040 6.79920 8.19941 17.36028 17.42827 17.55443 23.51196 23.74293 23.84084 23.87249 23.89001 23.89407 23.94601 23.98097 24.02589 24.07307 24.14080 24.17196 35.45788 35.53227 35.55603 35.66256 35.71506 49.85852 49.90774 66.79995 66.81010 189.31471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.030761 -0.081537 -0.165773 -0.227894 -0.246936 0.109534 -0.572335 0.162913 -0.028433 -0.155140 -1.084543 -0.080562 1.024113 -0.018963 0.219851 -0.097945 -0.608649 -0.699929 0.201343 0.173076 -0.472419 -0.308650 0.386507 0.212460 0.199845 0.182701 0.182381 0.198280 0.174626 0.200736 0.190581 -0.00000 -7.7631 14.0652 1.8569 16.1723 -99.7676 -136.0866 -132.6218 2.3225 -18.2711 4.3434 23.0577 -13.2613 -9.7965 2.3225 -18.2711 4.3434 -177.8023 119.3280 -3.8054 7.1668 120.2257 39.4177 -1.2341 15.8512 20.3031 13.6033 -5225.3002 -2126.2719 -690.9974 -167.2424 -64.8058 102.2264 -38.5463 -61.8594 35.8937 -1279.5842 -1130.0647 -481.0727 82.2104 -0.5223 -44.0229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum flumetsulam CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0653414 RMSD=7.405e-09 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8570056919 -2.0569633319 0.0511000521 0 -0.4981814962 1.2264501286 1.6000739326 0 -4.086489309 -0.7963452078 -0.6780640602 0 -0.6018998174 -3.2571772987 0.8424904096 0 -1.4397589702 -2.1421508632 -1.2838305575 0 2.0458145611 0.2188984635 -0.7909920642 0 -1.8837249299 -1.0983110596 0.9855206139 0 0.8563262851 -0.3338474685 -1.1238014888 0 1.6030630376 -1.1719219913 0.875987224 0 3.6480241263 0.0977913484 0.9763352974 0 0.676859844 -1.1364889085 -0.0872646397 0 2.4933187819 -0.2868550394 0.4180071523 0 -2.2672146522 0.1712554826 0.4690843428 0 2.7619786557 1.1472074791 -1.4870037441 0 4.3618229669 1.002843579 0.3188776343 0 3.9360793078 1.5500766372 -0.9301617704 0 -1.5717199805 1.3416034566 0.7817381792 0 -3.3729466989 0.3081277808 -0.371036569 0 -1.9354870086 2.5853803543 0.3039645025 0 -3.7681798201 1.5299216492 -0.8860783299 0 5.6549642361 1.4642300746 0.9087641889 0 -3.0408557777 2.6679009847 -0.5420014645 0 -1.5569883303 -1.0751840285 1.9508398251 0 2.3479986624 1.4952929292 -2.4227483419 0 4.5459230713 2.2859524576 -1.4354620168 0 -1.3601305769 3.4576960215 0.5851669987 0 -4.633483785 1.579116552 -1.534310596 0 6.4714127085 1.2903035523 0.2015554343 0 5.8687127617 0.9473191655 1.8431435786 0 5.6155043206 2.542429966 1.092781396 0 -3.3409166948 3.6313910753 -0.9343480466 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.857,-2.057,.0511;-.4982,1.2265,1.6001;-4.0865,-.7963,-.6781;-.6019,-3.2572,.8425;-1.4398,-2.1422,-1.2838;2.0458,.2189,-.791;-1.8837,-1.0983,.9855;.8563,-.3338,-1.1238;1.6031,-1.1719,.876;3.648,.0978,.9763;.6769,-1.1365,-.0873;2.4933,-.2869,.418;-2.2672,.1713,.4691;2.762,1.1472,-1.487;4.3618,1.0028,.3189;3.9361,1.5501,-.9302;-1.5717,1.3416,.7817;-3.3729,.3081,-.371;-1.9355,2.5854,.304;-3.7682,1.5299,-.8861;5.655,1.4642,.9088;-3.0409,2.6679,-.542;-1.557,-1.0752,1.9508;2.348,1.4953,-2.4227;4.5459,2.286,-1.4355;-1.3601,3.4577,.5852;-4.6335,1.5791,-1.5343;6.4714,1.2903,.2016;5.8687,.9473,1.8431;5.6155,2.5424,1.0928;-3.3409,3.6314,-.9343; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 flumetsulam CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1079 A 947 A 947 1389 1079 83 83 2030.8712592249 31 31 31 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 -0.0326308203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.648134 0.000000 3.542655 4.707182 0.000000 1.460100 4.548363 4.528813 0.000000 1.459074 4.533315 3.030401 2.542938 0.000000 3.783521 3.633768 6.216802 4.664950 4.238710 0.000000 1.687101 2.775233 2.776845 2.514804 2.537058 4.509137 0.000000 2.699079 3.418877 4.984377 3.812950 2.927043 1.353208 3.541402 0.000000 2.741473 3.269819 5.909919 3.035008 3.855506 2.215678 3.489285 2.293281 0.000000 5.078811 4.342113 7.959850 5.416233 6.000936 2.388554 5.659593 3.520009 2.409172 0.000000 1.794202 3.132302 4.811885 2.645182 2.631198 2.050937 2.776494 1.323197 1.336773 3.388585 0.000000 3.806912 3.554778 6.689905 4.310844 4.669847 1.384820 4.487655 2.249250 1.336280 1.339040 2.068018 0.000000 2.669899 2.349905 2.358381 3.829733 3.018152 4.493582 1.423225 3.542446 4.116885 5.937403 3.269143 4.782798 0.000000 5.072428 4.490543 7.164726 6.011724 5.340015 1.363481 5.721739 2.440687 3.507873 2.820353 3.394445 2.399537 5.483753 0.000000 6.055600 5.031015 8.695111 6.562049 6.791025 2.685196 6.623151 4.019524 3.556787 1.326981 4.280263 2.272544 6.682682 2.416930 0.000000 6.078427 5.115613 8.362467 6.844358 6.531253 2.316140 6.674872 3.615459 4.014276 2.413885 4.307043 2.696931 6.506911 1.360474 1.428573 0.000000 3.548930 1.354776 3.609143 4.700322 4.052226 4.101281 2.468209 3.511926 4.050425 5.369419 3.457198 4.394169 1.396846 4.895500 5.961202 5.771474 0.000000 3.478766 3.604562 1.350285 4.675762 3.251811 5.435743 2.456847 4.343448 5.339128 7.152180 4.309104 5.948921 1.395414 6.291800 7.796491 7.434845 2.375159 0.000000 4.772674 2.364834 4.126410 6.016971 5.011626 4.759194 3.746569 4.284230 5.192867 6.149453 4.563960 5.279873 2.442398 5.228967 6.493132 6.088531 1.381150 2.776292 0.000000 4.713702 4.118973 2.357140 5.994130 4.366219 5.960734 3.736530 4.991613 6.265388 7.779438 5.244638 6.648886 2.436255 6.568908 8.235695 7.704412 2.764328 1.383567 2.426718 0.000000 7.452526 6.196422 10.125421 7.838650 8.255214 4.179232 7.962684 5.512833 4.834074 2.428895 5.704151 3.647347 8.039031 3.769559 1.494342 2.518647 7.228841 9.191172 7.696604 9.592780 0.000000 5.238827 3.623736 3.621169 6.555294 5.123516 5.651002 4.225710 4.953485 6.190389 7.324747 5.338687 6.346597 2.802508 6.072761 7.636307 7.076569 2.381116 2.389151 1.394385 1.393695 8.897799 0.000000 2.250084 2.557661 3.658861 2.627114 3.408116 4.708766 1.019379 3.978327 3.339250 5.423807 3.024517 4.401821 2.062434 5.950737 6.481807 6.735425 2.684749 3.256128 4.031773 4.441176 7.716658 4.735695 0.000000 5.386140 4.935192 7.049692 6.476856 5.373569 2.093592 6.020844 2.694087 4.307043 3.898313 3.895313 3.356644 5.604995 1.080815 3.437224 2.180095 5.065229 6.192584 5.193410 6.306361 4.694248 5.826832 6.401918 0.000000 7.089600 5.981640 9.197432 7.900344 7.447112 3.307355 7.658640 4.535814 5.095107 3.378023 5.338576 3.777284 7.383636 2.117039 2.181277 1.081088 6.575206 8.231239 6.717435 8.366464 2.720404 7.648750 7.746600 2.535892 0.000000 5.563257 2.598355 5.208229 6.762444 5.904048 4.897355 4.603437 4.712649 5.504403 6.043475 5.070309 5.375749 3.411300 5.159848 6.232011 5.829672 2.135710 3.858178 1.082148 3.417540 7.300012 2.172354 4.738229 5.162248 6.351173 0.000000 5.476896 5.200910 2.583637 6.729977 4.910239 6.856803 4.591224 5.828033 7.229956 8.779581 6.137443 7.621333 3.405128 7.408215 9.202279 8.590882 3.846413 2.134847 3.416286 1.082301 10.575158 2.169468 5.353168 7.038284 9.207111 4.328520 0.000000 8.058074 7.108810 10.798015 8.433394 8.750700 4.660362 8.725159 5.993633 5.497112 3.161312 6.288846 4.284800 8.814048 4.078187 2.132315 2.788581 8.064194 9.909790 8.506684 10.299982 1.094067 9.640223 8.550482 4.891987 2.716368 8.134975 11.243459 0.000000 7.581057 6.377644 10.416473 7.781255 8.528573 4.699342 8.063523 5.963906 4.860282 2.530714 5.918114 3.866198 8.287559 4.558688 2.144105 3.433600 7.526093 9.524675 8.121444 10.032835 1.089013 9.382416 7.696957 5.558195 3.780339 7.755042 11.050000 1.782049 0.000000 8.008302 6.274257 10.412108 8.506127 8.796040 4.657262 8.336962 5.986317 5.472028 3.140190 6.270340 4.267109 8.255224 4.092010 2.130955 2.810255 7.293485 9.376946 7.592203 9.643370 1.094502 8.810268 8.078864 4.912437 2.757136 7.053713 10.624093 1.759171 1.780881 0.000000 6.284767 4.504240 4.497378 7.623106 6.088540 6.378286 5.308426 5.777184 7.126855 8.061162 6.292278 7.156802 3.885228 6.612256 8.234806 7.568788 3.364244 3.370820 2.145411 2.145008 9.435016 1.082721 5.801600 6.256357 8.016456 2.502521 2.498503 10.151491 9.986790 9.247301 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,-1.9458,.069;.3296,1.1454,-1.6841;4.2448,-.2714,.5118;1.0029,-3.2249,-.6187;1.8109,-1.8603,1.3692;-1.9507,.0413,.9208;2.0107,-.9511,-.9909;-.6885,-.3444,1.2198;-1.4325,-1.4144,-.6671;-3.616,-.3985,-.734;-.4687,-1.1989,.2338;-2.3966,-.6043,-.2203;2.2671,.3901,-.5896;-2.7351,.9326,1.5912;-4.3973,.467,-.1005;-3.9757,1.1542,1.0788;1.4226,1.4455,-.9419;3.3905,.7171,.1708;1.6604,2.7559,-.5761;3.6641,2.0122,.5734;-5.7646,.7304,-.6428;2.7902,3.0295,.194;1.6344,-1.0402,-1.9341;-2.3177,1.397,2.4734;-4.6417,1.8524,1.5665;.972,3.5323,-.8832;4.5496,2.21,1.1633;-6.5172,.5194,.1227;-5.9633,.1218,-1.5238;-5.8627,1.7886,-.9047;2.9937,4.0484,.4984; 0.4837539 0.1873614 0.1556288 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= 947 RedAO= T EigKep= 1.59D-06 NBF= 947 NBsUse= 945 1.00D-06 EigRej= 8.16D-07 NBFU= 945 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= 1060 1060 1060 1060 1060 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.06824625881 -1485.18935062905 -0.121104370241 -1485.18604660880 0.003304020257 -1485.19204307651 -0.005996467708 -1485.19217182142 -0.000128744913 -1485.19218504420 -0.000013222779 -1485.19218698205 -0.000001937856 -1485.19218716391 -0.000000181852 -1485.19218718795 -0.000000024041 -1485.19218718987 -0.000000001926 -1485.19218719012 -0.000000000244 -1485.19218719017 -0.000000000057 -1485.19218719004 0.000000000133 -1485.19218719 13 1.480006184346e+03 -7.553211609581e+03 2.557171316582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322274175 LenY= 11321108855 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. PT12201.500S 2022-06-14T20:18:29.000 -89.08027 -24.71274 -24.70905 -19.15128 -19.14997 -14.44576 -14.37768 -14.37604 -14.34007 -14.33752 -10.29572 -10.28141 -10.28083 -10.27745 -10.25440 -10.25357 -10.24384 -10.20186 -10.19802 -10.19117 -10.19053 -10.16889 -8.13550 -6.09904 -6.09778 -6.09766 -1.24898 -1.24607 -1.14482 -1.12584 -1.03675 -0.98202 -0.96590 -0.95861 -0.87940 -0.87345 -0.81806 -0.77573 -0.77187 -0.75201 -0.71415 -0.68661 -0.65628 -0.65115 -0.64879 -0.62247 -0.58451 -0.58011 -0.56061 -0.55184 -0.54481 -0.53883 -0.52217 -0.51412 -0.50823 -0.49410 -0.48832 -0.48727 -0.48404 -0.47316 -0.45727 -0.45612 -0.43853 -0.41195 -0.40930 -0.40535 -0.39473 -0.39139 -0.38843 -0.38703 -0.38210 -0.37914 -0.37686 -0.36208 -0.35087 -0.34791 -0.33453 -0.32571 -0.30105 -0.28774 -0.27947 -0.26863 -0.26669 -0.07678 -0.05260 -0.03913 -0.02425 -0.01375 -0.00444 0.00804 0.01432 0.02444 0.02771 0.02803 0.03299 0.04181 0.04334 0.04698 0.05152 0.05260 0.06010 0.06058 0.06547 0.06798 0.06870 0.07188 0.07941 0.08354 0.08545 0.08940 0.09252 0.09440 0.09526 0.10082 0.10462 0.10784 0.11231 0.12019 0.12055 0.12672 0.12795 0.13499 0.14005 0.14378 0.14407 0.14613 0.14906 0.15238 0.15420 0.15488 0.15800 0.16299 0.17026 0.17335 0.17649 0.17971 0.18416 0.18911 0.19317 0.19441 0.19553 0.19923 0.20092 0.20296 0.20425 0.20559 0.20926 0.21031 0.21506 0.21984 0.22194 0.22373 0.22799 0.23096 0.23297 0.23549 0.23639 0.24115 0.24412 0.25266 0.25406 0.25576 0.25640 0.26153 0.26544 0.26737 0.26827 0.27429 0.27573 0.27841 0.28448 0.28906 0.29443 0.29846 0.30138 0.30339 0.30718 0.31040 0.31603 0.31806 0.32144 0.32533 0.32825 0.33146 0.33636 0.33859 0.34229 0.34360 0.34931 0.35835 0.36030 0.36254 0.36444 0.36775 0.37058 0.37957 0.38225 0.38507 0.38724 0.39125 0.39396 0.39791 0.40108 0.40709 0.40996 0.41151 0.41456 0.42397 0.42615 0.43687 0.44420 0.44620 0.44833 0.45333 0.45790 0.46586 0.46921 0.47369 0.47923 0.48298 0.48729 0.49038 0.49293 0.50205 0.50266 0.50632 0.51388 0.51772 0.52192 0.53155 0.53436 0.53993 0.55011 0.55294 0.55757 0.55943 0.56189 0.56713 0.56890 0.57497 0.57751 0.57899 0.58643 0.58797 0.59836 0.60079 0.60676 0.60893 0.61103 0.62122 0.62402 0.62918 0.63147 0.63264 0.63623 0.64090 0.64238 0.65157 0.65475 0.66194 0.66455 0.67245 0.67262 0.67719 0.68284 0.68799 0.69278 0.69942 0.70532 0.70743 0.71655 0.72004 0.72301 0.72347 0.72995 0.73531 0.74110 0.74334 0.74745 0.75789 0.75966 0.76142 0.77594 0.78116 0.78535 0.78781 0.79186 0.79853 0.80532 0.80757 0.81491 0.82979 0.83531 0.83811 0.83932 0.84691 0.85272 0.86237 0.86431 0.87191 0.87279 0.88111 0.89065 0.90531 0.90843 0.91381 0.91762 0.92219 0.92644 0.93025 0.94142 0.94894 0.95150 0.95941 0.96347 0.96820 0.97540 0.97860 0.98629 0.98840 0.99298 1.00501 1.01114 1.02113 1.02359 1.02975 1.03494 1.04146 1.04866 1.05326 1.05825 1.06314 1.07554 1.08171 1.08326 1.08502 1.09751 1.10060 1.10521 1.11311 1.11830 1.12549 1.13197 1.14019 1.14295 1.14669 1.15008 1.15462 1.15662 1.16238 1.16599 1.17196 1.17929 1.18110 1.18656 1.19115 1.19917 1.20719 1.21497 1.21735 1.22281 1.22683 1.23688 1.23827 1.24376 1.25014 1.25595 1.26027 1.26419 1.27642 1.27914 1.28160 1.28621 1.29578 1.29894 1.30703 1.31118 1.31867 1.32219 1.32714 1.33099 1.33869 1.34070 1.34776 1.35032 1.36127 1.36424 1.36742 1.37556 1.38111 1.39167 1.39595 1.40115 1.40888 1.41262 1.41759 1.42300 1.42702 1.43362 1.43923 1.44273 1.44540 1.45337 1.46177 1.47254 1.47649 1.48543 1.49127 1.49553 1.49821 1.50309 1.51285 1.51851 1.53409 1.53657 1.54158 1.54560 1.54862 1.55924 1.56282 1.57217 1.57296 1.58625 1.59455 1.59703 1.60158 1.60946 1.62604 1.63647 1.64773 1.65111 1.65988 1.67888 1.69037 1.69716 1.70150 1.71090 1.71886 1.72171 1.72445 1.73677 1.74294 1.74952 1.75837 1.76406 1.78486 1.79284 1.80784 1.81332 1.84547 1.85290 1.85571 1.86987 1.87241 1.87866 1.88230 1.90026 1.91151 1.92641 1.93144 1.94308 1.95643 1.96870 1.96900 1.98252 1.99031 2.00321 2.00720 2.02314 2.02910 2.04295 2.04695 2.06656 2.07049 2.07732 2.08287 2.08657 2.09868 2.10179 2.11459 2.11760 2.12062 2.13111 2.14231 2.16651 2.18571 2.19039 2.19403 2.20164 2.22282 2.23961 2.24125 2.25940 2.26510 2.28678 2.30563 2.30782 2.32067 2.33259 2.34781 2.35243 2.36826 2.37287 2.38032 2.40293 2.40896 2.42726 2.43446 2.43806 2.46240 2.48266 2.49291 2.50163 2.52109 2.53179 2.55362 2.55688 2.57548 2.58377 2.59279 2.60095 2.62418 2.63280 2.64422 2.65421 2.67229 2.69144 2.70096 2.71114 2.71744 2.73895 2.75489 2.75794 2.76693 2.77678 2.78996 2.79749 2.79892 2.80688 2.81076 2.81507 2.81656 2.82829 2.83887 2.84198 2.85119 2.85891 2.87344 2.88125 2.88916 2.90447 2.91659 2.92461 2.93065 2.93727 2.94065 2.94524 2.95327 2.95672 2.97165 2.97831 3.00516 3.00896 3.01502 3.02241 3.04048 3.04767 3.06384 3.07183 3.08779 3.10429 3.11359 3.12856 3.15370 3.15854 3.16292 3.17952 3.18794 3.19180 3.20122 3.22100 3.23791 3.24450 3.24643 3.25522 3.26186 3.26774 3.27309 3.28999 3.29892 3.30671 3.31790 3.32261 3.33757 3.34841 3.35186 3.35917 3.37157 3.38122 3.38675 3.40250 3.40909 3.41212 3.41526 3.43256 3.44116 3.45742 3.46779 3.47204 3.47843 3.49015 3.49961 3.50642 3.51209 3.52365 3.53199 3.54275 3.55617 3.57284 3.57952 3.58766 3.59961 3.60989 3.61259 3.62908 3.63971 3.64887 3.66768 3.67532 3.68782 3.70065 3.70462 3.70808 3.72592 3.73034 3.74583 3.74894 3.75712 3.77609 3.78706 3.79568 3.80311 3.81402 3.82206 3.83124 3.84230 3.84983 3.87900 3.90900 3.91880 3.93650 3.95477 3.96665 3.99017 3.99760 3.99912 4.01734 4.02628 4.05909 4.08239 4.09244 4.11630 4.12918 4.14221 4.15339 4.15524 4.17088 4.17674 4.18412 4.20057 4.21329 4.21675 4.22645 4.23668 4.25371 4.25876 4.27388 4.28199 4.28587 4.29318 4.30720 4.30844 4.32127 4.32828 4.33390 4.34142 4.34815 4.36260 4.36852 4.39502 4.39835 4.40713 4.41556 4.41882 4.42405 4.46150 4.46945 4.47310 4.48630 4.48670 4.50026 4.51475 4.52169 4.54296 4.56311 4.57810 4.59226 4.61835 4.62292 4.63661 4.64456 4.65861 4.68093 4.69981 4.71326 4.73194 4.74093 4.75201 4.76021 4.76899 4.77647 4.80940 4.81534 4.82196 4.83164 4.84700 4.85525 4.86744 4.89407 4.91529 4.92115 4.94761 4.95081 4.95974 4.96464 4.98884 5.01522 5.02479 5.02781 5.04159 5.04476 5.06408 5.07901 5.10974 5.11589 5.13203 5.14240 5.16081 5.19700 5.21209 5.22802 5.24525 5.27147 5.29819 5.30386 5.30688 5.30881 5.32127 5.32595 5.36493 5.36965 5.39324 5.45132 5.46889 5.47366 5.49977 5.63353 5.64803 5.69434 5.70773 5.72467 5.74521 5.75932 5.76795 5.81815 5.86049 5.90700 5.91551 5.93835 5.94915 5.96046 5.98694 6.06553 6.08291 6.10447 6.11589 6.22988 6.43111 6.47265 6.48522 6.50071 6.53464 6.56771 6.62043 6.62117 6.64427 6.64758 6.66935 6.72414 6.74218 6.74869 6.75457 6.76180 6.84995 6.87165 6.89312 6.90000 6.92709 6.94395 6.95502 7.08068 7.08807 7.11873 7.12627 7.15474 7.17046 7.23899 7.25266 7.25985 7.26738 7.29043 7.29345 7.30427 7.31233 7.32817 7.33184 7.34525 7.36981 7.39698 7.41445 7.42842 7.44994 7.45880 7.46881 7.49076 7.49707 7.51503 7.53182 7.58725 7.59230 7.60161 7.61465 7.63881 7.66548 7.69610 7.73233 7.74070 7.75386 7.78513 7.83191 7.86128 7.92359 7.95269 7.96229 7.97812 8.00429 8.05252 8.06644 8.06767 8.14625 8.16527 8.21797 8.24072 8.25911 8.30480 8.31912 8.37944 8.38125 8.50239 8.50535 8.58231 8.87043 8.90953 9.18463 9.35913 10.16649 10.33572 10.36982 10.42382 10.47262 10.48485 10.50110 10.53869 10.54573 10.59235 10.62065 10.64888 10.70294 10.73366 10.77621 10.89956 10.92559 10.95580 11.09866 11.13874 11.22692 11.32755 11.48665 11.69279 12.22713 14.32321 14.34746 14.35279 14.38248 14.44164 14.46616 14.48514 14.51026 14.63201 14.77115 17.84828 17.93903 18.22092 19.33203 19.35652 19.36070 19.38120 19.39029 19.41189 19.48816 19.49960 19.74317 19.76074 24.07790 24.38421 24.53932 24.94113 25.00723 25.01837 25.09848 25.23870 25.36760 25.42789 25.64212 25.79503 35.92353 36.17890 36.22472 36.31249 36.36792 50.06953 50.17229 67.03069 67.04319 190.24035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.843233 -0.517701 -0.563670 -0.542340 -0.583842 -0.793176 -0.825310 -0.368733 -0.970981 -1.052398 0.818417 1.346882 1.043529 0.139230 0.697937 -0.092287 0.333198 0.447008 -0.296576 -0.390219 -0.430484 0.041357 0.290202 0.212871 0.165827 0.173349 0.172217 0.189618 0.157664 0.191102 0.164076 -0.00000 -7.5408 13.6206 1.7486 15.6665 -99.0312 -135.2905 -131.4563 1.6416 -17.8638 4.3460 22.8948 -13.3645 -9.5303 1.6416 -17.8638 4.3460 -172.4201 112.0344 -3.8431 7.3066 115.3586 38.2576 -0.0595 14.2867 19.0827 13.3036 -5208.5607 -2110.4357 -686.2241 -173.9477 -62.3188 92.9156 -35.5070 -60.1047 33.8353 -1278.5389 -1125.1070 -477.4688 79.0943 -0.8445 -45.9299 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES APULGAR 2022-06-14T00:00:00.000 0 Single Point flumetsulam CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.1921872 RMSD=1.712e-09 Dipole=2.3702086,5.6104497,-0.9466186 Quadrupole=18.3971502,-10.5054008,-7.8917494,1.3558457,-11.414313,-4.4704889 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.8570056919 -2.0569633319 0.0511000521 0 -0.4981814962 1.2264501286 1.6000739326 0 -4.086489309 -0.7963452078 -0.6780640602 0 -0.6018998174 -3.2571772987 0.8424904096 0 -1.4397589702 -2.1421508632 -1.2838305575 0 2.0458145611 0.2188984635 -0.7909920642 0 -1.8837249299 -1.0983110596 0.9855206139 0 0.8563262851 -0.3338474685 -1.1238014888 0 1.6030630376 -1.1719219913 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