Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization flazasulfuron CONF122 water EM64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 104 104 674 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H12F3N5O5S)] C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 395.2298095999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8062,1.3795,.9861;-1.092,.6968,-1.9062;-.5466,-1.2963,-1.2928;-1.8507,-.9982,-2.968;-2.1703,1.5968,2.3664;-1.7268,2.5149,.0899;-.921,-1.1435,2.157;5.5636,-1.4858,.1535;3.1853,2.2961,-1.1049;-.3234,.647,.9002;-4.0137,.0524,1.0742;1.2078,-1.0204,1.4138;3.3763,-1.263,.7789;2.1723,.6599,.1296;-2.9434,.1357,.3215;-2.7518,-.61,-.8426;-3.7492,-1.5265,-1.1572;-1.5546,-.5428,-1.7516;-4.8677,-1.6355,-.3528;-.0691,-.5407,1.5357;-4.9675,-.8086,.7491;2.2954,-.5082,.7359;4.444,-.7835,.1555;3.2523,1.1286,-.4892;4.451,.4381,-.5072;5.5889,-2.7537,.8061;1.9492,3.0075,-1.1065;.4542,1.0982,.3928;-3.6626,-2.1606,-2.0277;-5.6484,-2.3448,-.5835;-5.8327,-.8407,1.3973;1.3637,-1.9106,1.8684;5.329,.8198,-1.0069;6.5975,-3.1328,.6682;5.3832,-2.6633,1.872;4.8806,-3.4503,.3592;1.168,2.4509,-1.6247;2.1404,3.9283,-1.6497;1.6244,3.2562,-.0961; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3624457/Gau-32361.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3624457/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #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 flazasulfuron CONF122 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.444 1.4487 1.6561 1.8116 1.3322 1.3396 1.3321 1.2146 1.3217 1.4262 1.3216 1.4261 1.3708 1.0323 1.3112 1.3254 1.3694 1.3801 1.0117 1.319 1.3261 1.3218 1.3301 1.3956 1.3906 1.5048 1.3821 1.0804 1.3812 1.0797 1.0815 1.3898 1.3835 1.0799 1.0863 1.0893 1.0894 1.0902 1.086 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.1619 109.9936 107.2032 105.3942 110.214 103.8461 119.1238 119.0219 121.6864 120.4383 117.8269 119.2026 130.4268 114.3288 115.203 115.9509 116.6959 110.207 125.9226 123.8437 116.2596 126.1035 117.6047 120.0497 120.7728 119.1775 107.5682 106.8173 112.8295 106.7211 111.5098 111.0722 118.3981 120.8404 120.7601 122.4803 121.7132 115.8012 122.1781 116.6065 121.2133 114.6713 118.678 126.6485 119.385 117.5203 123.0947 119.1355 118.608 122.2559 115.3481 122.372 122.2789 105.5793 111.7558 111.666 109.1819 109.1734 109.3746 111.5262 105.7191 111.7814 108.7417 110.0897 108.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 33 56.131 -121.2863 -174.2257 8.357 -58.3146 124.2681 19.0808 -162.7477 -112.0349 66.1366 135.5011 -46.3274 0.9431 -179.0664 179.8151 -61.5956 61.2839 -1.0679 179.2027 -62.8494 179.1277 60.8786 2.5065 -178.3104 179.9887 -0.8282 -179.9627 1.82 0.6779 -179.8381 178.3912 -0.7988 0.8795 -178.3104 -177.2198 3.2894 0.2742 -179.2165 -178.8464 0.5967 -179.8581 0.152 178.7072 -0.716 -179.6338 0.0852 179.1355 1.2614 -2.9305 179.1953 1.6049 -178.3651 179.6667 -0.3033 -38.6723 82.5205 -158.5805 143.4791 -95.3281 23.5709 0.6084 -179.8165 -179.4211 0.154 -1.858 178.6814 178.5665 -0.8941 179.332 -0.3154 -0.6779 179.6747 -179.7307 -0.0828 0.5489 -179.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 701 A 674 A 1082 701 2968.0612823787 39 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= 674 RedAO= T EigKep= 1.11D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 Berny optimization. local minimum Step number 21 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00460 0.00776 0.01163 0.01362 0.01404 0.01611 0.01624 0.01949 0.02100 0.02232 0.02273 0.02274 0.02324 0.02330 0.02376 0.02445 0.02451 0.02508 0.02591 0.02677 0.02705 0.02734 0.02825 0.03485 0.04592 0.05540 0.09175 0.10015 0.10177 0.10216 0.10665 0.10787 0.10817 0.11475 0.11948 0.14770 0.15838 0.15886 0.15991 0.15994 0.15999 0.16002 0.16004 0.16016 0.16021 0.16044 0.16094 0.16635 0.18873 0.21884 0.22099 0.22931 0.23356 0.23587 0.23755 0.24377 0.24811 0.24952 0.24985 0.25002 0.25012 0.25100 0.25278 0.25403 0.25778 0.26861 0.29127 0.30418 0.33054 0.34331 0.34643 0.34871 0.34889 0.35140 0.35262 0.35431 0.35869 0.35987 0.36004 0.36052 0.37635 0.40603 0.41589 0.41700 0.43051 0.45205 0.45617 0.45722 0.47231 0.47433 0.48321 0.49126 0.50328 0.52441 0.56003 0.56919 0.58517 0.58614 0.59227 0.59661 0.60450 0.61103 0.61569 0.62179 0.64271 0.66175 0.91751 0.97925 0.98358 1.03604 -1.29267700e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75567 2.76653 3.16060 3.49368 2.54908 2.56647 2.54697 2.31567 2.53423 2.73356 2.53077 2.73809 2.61317 1.95696 2.48994 2.52992 2.60379 2.63638 1.91552 2.51568 2.52804 2.51511 2.53198 2.65187 2.63833 2.85742 2.62347 2.04437 2.62230 2.04464 2.04713 2.63399 2.62300 2.04026 2.05585 2.06079 2.06079 2.05980 2.05529 2.06113 2.07260 1.91289 1.88071 1.82762 1.91598 1.84080 2.07532 2.06718 2.14978 2.07386 2.05138 2.07249 2.28168 1.98250 2.01383 2.01346 2.03212 1.92680 2.19064 2.16476 2.03275 2.19852 2.05140 2.09255 2.09184 2.09878 1.86680 1.86129 1.97320 1.85735 1.95078 1.94756 2.06874 2.10929 2.10515 2.14642 2.11888 2.01789 2.13466 2.03181 2.11671 2.00164 2.06543 2.21612 2.08666 2.04371 2.15282 2.08045 2.06783 2.13490 2.01691 2.13262 2.13365 1.82922 1.93046 1.93081 1.92390 1.92385 1.92376 1.92725 1.83012 1.93042 1.92454 1.92662 1.92289 1.00386 -2.27820 -3.03796 -0.03684 -1.01637 1.98475 0.36991 -2.81792 -1.91094 1.18441 2.41209 -0.77574 -0.01119 3.13106 -3.13229 -1.05909 1.07757 -0.01863 3.12619 -1.07735 3.13299 1.06048 -0.02684 3.11571 -3.02965 0.11289 3.11263 0.01645 0.00872 -3.13719 3.03422 -0.10831 0.00871 -3.13382 -3.07475 0.06888 -0.05092 3.09272 3.14075 -0.00309 3.13841 -0.00388 -3.13442 0.00949 3.13582 -0.00913 -3.12048 0.05645 -0.03119 -3.13744 0.02121 -3.12589 3.13055 -0.01655 -0.70214 1.40543 -2.80020 2.47514 -1.70048 0.37707 0.00105 3.13819 -3.13502 0.00213 -0.01716 3.12896 3.12887 -0.00820 -3.13850 0.00235 0.00378 -3.13855 3.14136 0.00051 0.00310 -3.13775 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00002 -0.00009 -0.00005 0.00010 0.00010 0.00005 0.00000 0.00001 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-0.00006 -0.00006 -0.00006 0.00002 -0.00005 -0.00003 -0.00002 -0.00002 0.00018 0.00021 -0.00006 -0.00002 0.00010 0.00008 -0.00007 -0.00003 0.00007 0.00003 0.00002 -0.00002 -0.00024 -0.00026 -0.00020 -0.00022 0.00005 0.00008 0.00002 -0.00002 -0.00007 -0.00010 -0.00002 0.00006 -0.00007 -0.00001 -0.00005 0.00002 0.00001 -0.00002 -0.00006 -0.00008 0.00018 0.00018 0.00018 0.00025 0.00025 0.00025 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00003 2.75568 2.76653 3.16063 3.49372 2.54909 2.56647 2.54698 2.31567 2.53424 2.73359 2.53079 2.73814 2.61314 1.95693 2.48991 2.52992 2.60377 2.63638 1.91552 2.51568 2.52805 2.51511 2.53200 2.65186 2.63833 2.85743 2.62347 2.04437 2.62229 2.04464 2.04713 2.63397 2.62300 2.04026 2.05584 2.06078 2.06078 2.05980 2.05529 2.06113 2.07264 1.91287 1.88065 1.82762 1.91602 1.84080 2.07530 2.06723 2.14983 2.07382 2.05140 2.07250 2.28168 1.98248 2.01385 2.01344 2.03210 1.92677 2.19065 2.16478 2.03273 2.19854 2.05141 2.09256 2.09185 2.09876 1.86679 1.86126 1.97322 1.85732 1.95079 1.94759 2.06874 2.10929 2.10515 2.14643 2.11892 2.01783 2.13465 2.03181 2.11672 2.00161 2.06544 2.21614 2.08665 2.04370 2.15283 2.08048 2.06780 2.13490 2.01692 2.13263 2.13364 1.82921 1.93044 1.93080 1.92391 1.92387 1.92378 1.92724 1.83011 1.93043 1.92454 1.92663 1.92290 1.00370 -2.27812 -3.03809 -0.03672 -1.01645 1.98491 0.36996 -2.81784 -1.91093 1.18446 2.41208 -0.77572 -0.01116 3.13114 -3.13235 -1.05915 1.07751 -0.01861 3.12614 -1.07738 3.13297 1.06046 -0.02666 3.11592 -3.02972 0.11287 3.11273 0.01652 0.00865 -3.13723 3.03429 -0.10828 0.00873 -3.13383 -3.07499 0.06862 -0.05111 3.09250 3.14081 -0.00301 3.13844 -0.00390 -3.13450 0.00939 3.13580 -0.00907 -3.12056 0.05645 -0.03124 -3.13742 0.02122 -3.12590 3.13049 -0.01663 -0.70196 1.40561 -2.80003 2.47538 -1.70023 0.37732 0.00105 3.13820 -3.13500 0.00215 -0.01713 3.12895 3.12889 -0.00821 -3.13855 0.00232 0.00377 -3.13854 3.14142 0.00055 0.00308 -3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001099 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.035078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4582 1.464 1.6725 1.8488 1.3489 1.3581 1.3478 1.2254 1.3411 1.4465 1.3392 1.4489 1.3828 1.0356 1.3176 1.3388 1.3779 1.3951 1.0136 1.3312 1.3378 1.3309 1.3399 1.4033 1.3961 1.5121 1.3883 1.0818 1.3877 1.082 1.0833 1.3938 1.388 1.0797 1.0879 1.0905 1.0905 1.09 1.0876 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7513 109.6008 107.7567 104.7149 109.7775 105.47 118.907 118.4405 123.1732 118.8235 117.5355 118.7452 130.7303 113.589 115.3839 115.3629 116.4317 110.3977 125.5146 124.0313 116.4682 125.9659 117.5366 119.8942 119.8539 120.2512 106.9595 106.6438 113.0563 106.4182 111.7716 111.5871 118.5298 120.8534 120.6163 122.9806 121.4031 115.6163 122.3069 116.4139 121.2788 114.6856 118.3402 126.9741 119.5567 117.0958 123.3476 119.201 118.4778 122.3209 115.5604 122.1903 122.2493 104.8068 110.607 110.6271 110.2312 110.2287 110.2235 110.4233 104.8583 110.6051 110.2678 110.3873 110.1737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 57.517 -130.5315 -174.0622 -2.1108 -58.2338 113.7177 21.1944 -161.4548 -109.489 67.8618 138.2023 -44.4469 -0.6413 179.3966 -179.4669 -60.6814 61.7404 -1.0675 179.1174 -61.7279 179.5071 60.761 -1.538 178.5168 -173.5864 6.4683 178.3405 0.9425 0.4995 -179.7479 173.8483 -6.2055 0.4992 -179.5546 -176.1704 3.9465 -2.9173 177.1995 179.9518 -0.177 179.8179 -0.2225 -179.5891 0.5437 179.669 -0.5233 -178.7906 3.2344 -1.7871 -179.7621 1.2154 -179.1001 179.3671 -0.9484 -40.2296 80.5252 -160.4399 141.8148 -97.4304 21.6044 0.0599 179.805 -179.6233 0.1218 -0.9832 179.276 179.2711 -0.4697 -179.8227 0.1346 0.2167 -179.8259 179.9864 0.029 0.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470177585 PCM SMD-Coulomb. 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5.571763 4.536246 8.161833 7.284829 7.510226 1.790548 1.786267 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9522,1.0611,-1.2835;.9911,.992,1.6394;.4458,-1.0981,1.3811;1.6083,-.4775,3.1013;2.3855,.9556,-2.6719;1.8909,2.3859,-.6636;.8622,-1.6352,-1.9711;-5.6132,-1.136,.2264;-2.8861,2.6084,.8551;.4033,.4487,-1.1311;4.1526,-.3055,-.9054;-1.2521,-1.1944,-1.2673;-3.4254,-1.1818,-.5282;-2.0491,.7363,-.2099;3.0251,-.054,-.2718;2.7249,-.5271,1.0148;3.6853,-1.341,1.6183;1.4459,-.2702,1.7795;4.8721,-1.6199,.9542;.0618,-.8429,-1.4881;5.0709,-1.073,-.3055;-2.2855,-.5026,-.6349;-4.4255,-.5314,.0771;-3.0652,1.3619,.3994;-4.3062,.7652,.5743;-5.7844,-2.4775,-.287;-1.5846,3.2233,.6894;-.3106,1.0136,-.6375;3.5039,-1.7479,2.6042;5.6283,-2.2462,1.4086;5.9852,-1.2519,-.8585;-1.4669,-2.1487,-1.533;-5.1253,1.2717,1.0624;-6.8156,-2.7347,-.0544;-5.6245,-2.499,-1.3655;-5.1023,-3.1687,.2091;-.8245,2.6554,1.226;-1.6881,4.216,1.1214;-1.3272,3.2981,-.3678; 0.3294974 0.1129474 0.1111672 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 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= 674 RedAO= T EigKep= 1.20D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 -8.63978820e-01 -2.32447861e+00 2.45178450e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 9 9 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001087827 -0.006419413 -0.002175821 0.006997143 0.013376475 -0.001699257 0.012537776 -0.008367592 0.005067270 -0.002897292 -0.005801991 -0.014993304 -0.002728347 0.005631358 0.016692019 0.001774070 0.015046212 -0.009494701 -0.011723046 -0.011431657 0.009666526 0.013705592 -0.001122158 -0.004059357 0.007443995 0.008951164 -0.007369478 0.003148600 0.003799271 -0.002323921 -0.002097267 0.005637979 0.008415939 -0.001693757 -0.004728039 0.003882732 0.000776683 -0.011153601 0.005925157 -0.008755475 0.005459199 0.000066608 -0.000399127 -0.001218693 -0.003533004 -0.001355724 -0.001046159 -0.000432437 -0.001033530 -0.004109818 -0.003613009 -0.009424633 0.000353193 0.006242891 -0.003116711 -0.003099177 -0.001697926 0.007429164 0.002903701 -0.003044183 -0.007894947 -0.003628031 0.001905088 0.000024307 0.001113317 -0.000442732 -0.003506341 0.008112960 -0.003285573 0.004737062 -0.006090174 0.001704622 0.004256348 0.001391925 -0.002349548 0.002442248 -0.011232474 0.005233583 -0.010579368 0.008304892 -0.001500452 0.001142352 0.001593453 -0.002364850 0.001869565 0.000500405 -0.001439182 -0.001216510 -0.000973095 -0.000372869 -0.001393362 -0.000045231 0.000841855 -0.000861024 -0.001523677 0.000828297 -0.000133788 -0.000185397 0.000034023 0.001864602 0.000459426 -0.000834798 -0.000759884 0.001881052 0.001100949 -0.001654771 0.000489089 -0.001515527 -0.000279856 -0.002426847 0.000415731 0.001833202 0.001116628 -0.001075018 0.000434223 -0.001518474 0.001593655 0.016692019 0.005518698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1850.68114140478 -1850.68125861431 -0.000117209524 -1850.68125591938 0.000002694924 -1850.68126100934 -0.000005089956 -1850.68126105040 -0.000000041056 -1850.68126107634 -0.000000025946 -1850.68126107727 -0.000000000931 -1850.68126107737 -0.000000000095 -1850.68126107727 0.000000000095 -1850.68126107731 -0.000000000035 -1850.68126107754 -0.000000000236 -1850.68126108 11 1.844941959164e+03 -1.026702835269e+04 3.615352667404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 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) PT221680S Mon May 9 13:18:38 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.196499 -0.061832 0.022693 -0.106746 -0.179825 -0.282933 -0.326854 -0.213119 -0.232496 -0.779696 0.114196 -0.454975 -0.204368 -0.275913 -2.412741 1.037514 -0.077692 0.579811 -0.146169 0.271369 0.041044 -0.070847 0.427158 0.546798 -0.682950 -0.262608 -0.265897 0.517224 0.197885 0.192759 0.190403 0.420438 0.174952 0.185388 0.180050 0.179623 0.188701 0.185663 0.187495 -0.00000 -89.10415 -24.73450 -24.73390 -24.73120 -19.17838 -19.17652 -19.15189 -19.15178 -19.12727 -14.37776 -14.37771 -14.35416 -14.33342 -14.32754 -10.45729 -10.34784 -10.31149 -10.29659 -10.29444 -10.28251 -10.24664 -10.23836 -10.22424 -10.21996 -10.21902 -10.20834 -10.18384 -8.16524 -6.12848 -6.12749 -6.12603 -1.34169 -1.25408 -1.25015 -1.15879 -1.10320 -1.09664 -1.09393 -1.04475 -1.02645 -0.99485 -0.96439 -0.93900 -0.90901 -0.86084 -0.82124 -0.80963 -0.75331 -0.74572 -0.73074 -0.70658 -0.69702 -0.67853 -0.67004 -0.64128 -0.63050 -0.62053 -0.61480 -0.60716 -0.59034 -0.57929 -0.56695 -0.54540 -0.53433 -0.52642 -0.51804 -0.50985 -0.50236 -0.50203 -0.49780 -0.49434 -0.49034 -0.48226 -0.47896 -0.47745 -0.46855 -0.45971 -0.45674 -0.45076 -0.44165 -0.44028 -0.43701 -0.43470 -0.42993 -0.42199 -0.41172 -0.39029 -0.37680 -0.37509 -0.36926 -0.36616 -0.36424 -0.35662 -0.34709 -0.34201 -0.32927 -0.32551 -0.31617 -0.30771 -0.30259 -0.30085 -0.29660 -0.29279 -0.25029 -0.07744 -0.06781 -0.04646 -0.02759 -0.00287 0.00728 0.00871 0.01642 0.01778 0.02370 0.02759 0.02874 0.03460 0.03524 0.03982 0.04417 0.04619 0.04911 0.05232 0.05734 0.05916 0.06275 0.06641 0.06711 0.07268 0.07835 0.08236 0.08344 0.08602 0.08718 0.09148 0.09324 0.10130 0.10389 0.10641 0.10833 0.11091 0.11630 0.11881 0.12497 0.12630 0.13094 0.13381 0.13773 0.14058 0.14179 0.14349 0.14675 0.15104 0.15300 0.15755 0.15882 0.16020 0.16231 0.16607 0.16875 0.17139 0.17182 0.17615 0.18544 0.18729 0.18946 0.19159 0.19272 0.19658 0.19778 0.20073 0.20188 0.20267 0.20856 0.21043 0.21347 0.21494 0.21833 0.22362 0.22596 0.22865 0.23168 0.23399 0.23834 0.24006 0.24426 0.24750 0.24899 0.25312 0.25528 0.25853 0.26132 0.26415 0.26485 0.26549 0.27276 0.27574 0.27658 0.28140 0.28201 0.28457 0.29107 0.29409 0.29879 0.30235 0.30363 0.30647 0.30716 0.31239 0.31379 0.31742 0.32107 0.32194 0.32632 0.32843 0.33172 0.33732 0.33802 0.34106 0.34498 0.35125 0.35222 0.35469 0.35805 0.35938 0.36562 0.37011 0.37231 0.37470 0.37608 0.38626 0.38994 0.39319 0.39925 0.40126 0.40636 0.41102 0.41150 0.41813 0.42893 0.43635 0.43948 0.44141 0.44562 0.45124 0.45688 0.46007 0.46376 0.46708 0.47121 0.47726 0.48127 0.49020 0.49615 0.50664 0.50809 0.51573 0.51704 0.52371 0.52871 0.53222 0.53567 0.54895 0.55150 0.56371 0.56711 0.57038 0.57559 0.58262 0.58703 0.59628 0.59757 0.60663 0.61436 0.62147 0.62244 0.63178 0.63704 0.64446 0.64842 0.66069 0.66236 0.66821 0.66970 0.67904 0.68779 0.69685 0.70157 0.70823 0.71528 0.71901 0.73367 0.73621 0.73673 0.74228 0.74412 0.75187 0.75936 0.76410 0.77143 0.77543 0.78098 0.78710 0.79184 0.79688 0.81136 0.81711 0.83811 0.84267 0.85433 0.86503 0.86732 0.88451 0.89230 0.89707 0.90340 0.90849 0.91629 0.92060 0.92692 0.93328 0.94198 0.94619 0.94924 0.95721 0.96939 0.97690 0.98085 0.99228 0.99563 0.99615 1.00358 1.00960 1.01679 1.02753 1.02851 1.03722 1.04119 1.04587 1.04909 1.06061 1.06253 1.06781 1.07975 1.09150 1.09545 1.09977 1.10289 1.11876 1.12836 1.13898 1.14548 1.15351 1.15634 1.16064 1.17207 1.17701 1.18667 1.18980 1.20345 1.21149 1.22317 1.23199 1.23694 1.24538 1.24976 1.26647 1.27156 1.28119 1.29376 1.29537 1.29884 1.31355 1.32665 1.34046 1.34180 1.34571 1.35964 1.36783 1.38071 1.39296 1.40760 1.41730 1.42802 1.43007 1.43971 1.45006 1.45865 1.46341 1.47680 1.49271 1.49928 1.50053 1.51847 1.52512 1.52591 1.53050 1.53880 1.54478 1.56078 1.56595 1.57096 1.57371 1.58690 1.59282 1.60203 1.60962 1.61124 1.62080 1.63346 1.64617 1.65378 1.66018 1.66680 1.67620 1.68457 1.69695 1.70197 1.70610 1.70950 1.71513 1.72707 1.73051 1.73811 1.74038 1.75144 1.76620 1.76804 1.77795 1.79178 1.80474 1.80958 1.82132 1.82885 1.83245 1.85042 1.86107 1.87118 1.89076 1.90237 1.90876 1.92050 1.93027 1.93482 1.93812 1.95196 1.96610 1.97455 1.98876 1.99172 1.99849 2.02141 2.02751 2.04387 2.05155 2.07887 2.08521 2.08961 2.10412 2.11041 2.11507 2.12430 2.12535 2.13555 2.14656 2.15854 2.18588 2.19294 2.19865 2.21157 2.22887 2.23509 2.25647 2.27653 2.28924 2.32353 2.33632 2.34392 2.36388 2.37299 2.38722 2.40232 2.43122 2.44676 2.44958 2.46724 2.49592 2.49982 2.51590 2.52010 2.52998 2.53731 2.53980 2.54953 2.54998 2.56637 2.57461 2.59924 2.61294 2.66672 2.67311 2.68438 2.69532 2.69886 2.70879 2.72070 2.74277 2.74623 2.74887 2.75330 2.75466 2.76938 2.77506 2.77869 2.79800 2.81173 2.81567 2.81819 2.82501 2.83316 2.83923 2.84581 2.84894 2.85224 2.85742 2.87571 2.87801 2.89050 2.89851 2.91169 2.92344 2.93118 2.93924 2.95255 2.96907 2.97436 2.98324 3.00506 3.01249 3.02783 3.03402 3.03750 3.04163 3.05525 3.07203 3.09660 3.11449 3.13217 3.13682 3.16819 3.19730 3.20898 3.21926 3.23511 3.25687 3.30650 3.32773 3.34568 3.36584 3.37902 3.39640 3.42012 3.44629 3.47156 3.48961 3.50549 3.51897 3.54724 3.57773 3.59231 3.60569 3.68643 3.68869 3.70321 3.70915 3.73855 3.75598 3.75661 3.76468 3.77029 3.78358 3.79173 3.79513 3.81324 3.81947 3.89379 3.89759 3.90201 3.90905 3.92816 3.94059 3.95538 3.96222 3.98119 3.99707 4.01458 4.01654 4.04397 4.07103 4.07603 4.11027 4.16125 4.18482 4.19416 4.28928 4.34769 4.38766 4.42759 4.44573 4.60465 4.68735 4.69253 4.74717 4.94023 4.94636 4.96477 4.99809 5.01697 5.03254 5.06637 5.07494 5.09245 5.11108 5.15724 5.19625 5.20133 5.26665 5.31084 5.31833 5.35916 5.39146 5.76053 5.82226 5.82801 6.32985 6.39287 6.40250 6.42637 6.45790 6.50701 6.51387 6.75761 6.77032 8.19548 17.38568 17.42284 17.54917 23.53175 23.65373 23.72179 23.84576 23.88761 23.89886 23.92001 23.92716 23.93331 23.96317 24.02823 24.10362 24.12209 35.54593 35.60075 35.63842 35.68830 35.73143 49.86874 49.92498 49.94408 49.97459 50.02794 66.76690 66.78051 66.82492 189.31196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.136191 -0.043748 0.026288 -0.105103 -0.193192 -0.292120 -0.342670 -0.230615 -0.241097 -0.687187 0.113663 -0.417575 -0.197053 -0.245331 -2.445185 1.187887 -0.046966 0.474451 -0.175231 0.239043 0.036958 -0.079157 0.403589 0.515054 -0.662303 -0.257038 -0.253020 0.479124 0.201051 0.196526 0.195732 0.412403 0.177586 0.188041 0.182321 0.181991 0.188669 0.188057 0.189964 -0.00000 -7.25814147e-01 -2.07868891e+00 2.91186411e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8448 -5.2835 7.4012 9.2788 -121.0204 -154.1637 -176.6556 -10.7418 30.5167 -1.5636 29.5928 -3.5504 -26.0424 -10.7418 30.5167 -1.5636 116.1214 -17.3078 76.5319 -43.5856 -173.0807 69.6688 -32.3556 -10.6725 32.3471 -22.6634 -7828.6613 -2009.7445 -1865.1376 -64.6278 363.2397 49.5113 12.3615 183.8718 -12.8863 -1631.5665 -1908.0464 -640.5654 -19.3033 98.6441 -43.2381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1850.6812611 2.828E-9 8.306E-6 23.4368716,-4.0582328,-19.3786388,10.4729691,20.5612063,-3.1247785 C01 [X(C13H12F3N5O5S1)] 0.5687357 -2.6100026 -2.4881987 0.000003448 0.000031141 -0.000008428 0.000006581 0.000001041 -0.000002661 -0.000002671 -0.000000250 -0.000002906 0.000002169 0.000003654 0.000000026 0.000005659 0.000001335 0.000003714 0.000006413 -0.000000796 0.000003366 -0.000000655 0.000010152 0.000005498 -0.000000264 -0.000007111 -0.000007377 0.000009891 -0.000011947 -0.000011451 0.000025533 -0.000015496 0.000004714 0.000014749 0.000017976 -0.000005051 -0.000002040 0.000006699 0.000000849 -0.000005594 -0.000012294 0.000003224 -0.000007813 -0.000013262 -0.000003889 -0.000019948 -0.000005008 0.000004815 -0.000005262 0.000010664 0.000004738 -0.000002279 0.000007915 0.000010643 -0.000007784 0.000003768 0.000004771 -0.000002863 0.000012695 0.000003761 -0.000001906 -0.000001924 -0.000007433 -0.000001905 0.000011550 0.000009093 0.000005629 0.000003854 -0.000007086 -0.000003607 0.000000194 -0.000001412 0.000012865 -0.000003056 0.000006231 -0.000000924 -0.000015914 -0.000005799 -0.000005989 -0.000020835 0.000001686 -0.000000973 0.000006889 -0.000003043 -0.000003809 0.000000706 0.000008400 -0.000008203 0.000008292 0.000005580 -0.000004820 0.000013387 0.000007227 0.000000621 0.000015986 0.000005358 -0.000005313 -0.000002369 -0.000001344 0.000001084 -0.000011162 -0.000004550 -0.000006793 -0.000013142 -0.000003352 -0.000003781 -0.000009592 -0.000003002 -0.000007900 -0.000009348 -0.000001159 0.000001974 -0.000005083 -0.000003616 0.000008757 -0.000005840 -0.000004318 0.000007723 -0.000003469 -0.000005819 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8206,1.363,1.1539;-.9058,.7106,-1.7112;-.4736,-1.3257,-1.0793;-1.6239,-.9619,-2.8794;-2.2396,1.5359,2.5399;-1.6947,2.5478,.3033;-.8721,-1.2217,2.3161;5.5896,-1.4991,.0406;3.0656,2.2187,-1.2481;-.3103,.6458,1.1097;-4.0984,.0783,1.0387;1.2533,-1.037,1.5361;3.4134,-1.2825,.7991;2.1411,.6214,.1425;-2.9676,.1461,.3657;-2.7121,-.5688,-.8146;-3.7245,-1.4225,-1.2565;-1.4317,-.528,-1.6179;-4.9155,-1.5082,-.5484;-.0359,-.577,1.6942;-5.0661,-.7316,.5917;2.3145,-.5314,.7847;4.4395,-.8107,.0819;3.1818,1.0672,-.5741;4.3852,.379,-.6423;5.6935,-2.7328,.7886;1.8026,2.9266,-1.1922;.4269,1.0702,.519;-3.5797,-2.011,-2.1527;-5.7116,-2.1624,-.8786;-5.981,-.7549,1.1713;1.4186,-1.938,1.9701;5.2242,.7411,-1.2173;6.7054,-3.0863,.6028;5.5477,-2.5493,1.8537;4.9672,-3.4624,.4289;1.0048,2.3151,-1.6138;1.9549,3.817,-1.7978;1.5645,3.2063,-.1652; Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization flazasulfuron CONF122 water EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8206,1.363,1.1539;-.9058,.7106,-1.7112;-.4736,-1.3257,-1.0793;-1.6239,-.9619,-2.8794;-2.2396,1.5359,2.5399;-1.6947,2.5478,.3033;-.8721,-1.2217,2.3161;5.5896,-1.4991,.0406;3.0656,2.2187,-1.2481;-.3103,.6458,1.1097;-4.0984,.0783,1.0387;1.2533,-1.037,1.5361;3.4134,-1.2825,.7991;2.1411,.6214,.1425;-2.9676,.1461,.3657;-2.7121,-.5687,-.8146;-3.7245,-1.4225,-1.2565;-1.4317,-.528,-1.6179;-4.9155,-1.5083,-.5484;-.0359,-.577,1.6942;-5.0661,-.7316,.5917;2.3145,-.5314,.7847;4.4395,-.8107,.0819;3.1818,1.0672,-.5741;4.3852,.379,-.6423;5.6935,-2.7328,.7886;1.8026,2.9266,-1.1922;.4269,1.0702,.519;-3.5797,-2.011,-2.1527;-5.7116,-2.1624,-.8786;-5.981,-.7549,1.1713;1.4186,-1.938,1.9701;5.2242,.7411,-1.2173;6.7054,-3.0863,.6028;5.5477,-2.5493,1.8537;4.9672,-3.4624,.4289;1.0048,2.3151,-1.6138;1.9549,3.817,-1.7978;1.5645,3.2063,-.1652; Optimization flazasulfuron CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/flazasulfuron/water/CONF122/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4582 1.464 1.6725 1.8488 1.3489 1.3581 1.3478 1.2254 1.3411 1.4465 1.3392 1.4489 1.3828 1.0356 1.3176 1.3388 1.3779 1.3951 1.0136 1.3312 1.3378 1.3309 1.3399 1.4033 1.3961 1.5121 1.3883 1.0818 1.3877 1.082 1.0833 1.3938 1.388 1.0797 1.0879 1.0905 1.0905 1.09 1.0876 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7513 109.6008 107.7567 104.7149 109.7775 105.47 118.907 118.4405 123.1732 118.8235 117.5355 118.7452 130.7303 113.589 115.3839 115.3629 116.4317 110.3977 125.5146 124.0313 116.4682 125.9659 117.5366 119.8942 119.8539 120.2512 106.9595 106.6438 113.0563 106.4182 111.7716 111.5871 118.5298 120.8534 120.6163 122.9806 121.4031 115.6163 122.3069 116.4139 121.2788 114.6856 118.3402 126.9741 119.5567 117.0958 123.3476 119.201 118.4778 122.3209 115.5604 122.1903 122.2493 104.8068 110.607 110.6271 110.2312 110.2287 110.2235 110.4233 104.8583 110.6051 110.2678 110.3873 110.1737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 33 57.517 -130.5315 -174.0622 -2.1108 -58.2338 113.7177 21.1944 -161.4548 -109.489 67.8618 138.2023 -44.4469 -0.6413 179.3966 -179.4669 -60.6814 61.7404 -1.0675 179.1174 -61.7279 179.5071 60.761 -1.538 178.5168 -173.5864 6.4683 178.3405 0.9425 0.4995 -179.7479 173.8483 -6.2055 0.4992 -179.5546 -176.1704 3.9465 -2.9173 177.1995 179.9518 -0.177 179.8179 -0.2225 -179.5891 0.5437 179.669 -0.5233 -178.7906 3.2344 -1.7871 -179.7621 1.2154 -179.1001 179.3671 -0.9484 -40.2296 80.5252 -160.4399 141.8148 -97.4304 21.6044 0.0599 179.805 -179.6233 0.1218 -0.9832 179.276 179.2711 -0.4697 -179.8227 0.1346 0.2167 -179.8259 179.9864 0.029 0.1774 -179.78 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00311 0.00353 0.00450 0.00462 0.00503 0.00589 0.00823 0.01187 0.01287 0.01358 0.01475 0.01561 0.01579 0.01772 0.01942 0.02059 0.02267 0.02327 0.02632 0.02706 0.02934 0.03482 0.03812 0.04441 0.04736 0.05023 0.05783 0.08236 0.08241 0.08340 0.08375 0.08690 0.09629 0.10138 0.10671 0.10971 0.11250 0.11590 0.12164 0.12258 0.12449 0.12524 0.12598 0.13072 0.13730 0.15742 0.17470 0.17783 0.18141 0.18448 0.18558 0.18646 0.18807 0.18868 0.19226 0.19809 0.20712 0.21039 0.21731 0.22720 0.22985 0.23133 0.23399 0.23976 0.24213 0.24687 0.26027 0.26651 0.27769 0.28623 0.30086 0.31472 0.31986 0.32186 0.32510 0.33599 0.33953 0.34059 0.34486 0.34562 0.35135 0.35485 0.35621 0.35830 0.36091 0.36305 0.36430 0.36953 0.37752 0.37992 0.39224 0.40740 0.41664 0.42827 0.45684 0.45741 0.46340 0.46612 0.48111 0.50060 0.51347 0.52010 0.54859 0.54949 0.56408 0.57839 0.58257 0.61844 0.73823 0.77253 1.14925 Angle between quadratic step and forces= 73.52 degrees. 1 2 0.00077569 0.00000028 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75567 2.76653 3.16060 3.49368 2.54908 2.56647 2.54697 2.31567 2.53423 2.73356 2.53077 2.73809 2.61317 1.95696 2.48994 2.52992 2.60379 2.63638 1.91552 2.51568 2.52804 2.51511 2.53198 2.65187 2.63833 2.85742 2.62347 2.04437 2.62230 2.04464 2.04713 2.63399 2.62300 2.04026 2.05585 2.06079 2.06079 2.05980 2.05529 2.06113 2.07260 1.91289 1.88071 1.82762 1.91598 1.84080 2.07532 2.06718 2.14978 2.07386 2.05138 2.07249 2.28168 1.98250 2.01383 2.01346 2.03212 1.92680 2.19064 2.16476 2.03275 2.19852 2.05140 2.09255 2.09184 2.09878 1.86680 1.86129 1.97320 1.85735 1.95078 1.94756 2.06874 2.10929 2.10515 2.14642 2.11888 2.01789 2.13466 2.03181 2.11671 2.00164 2.06543 2.21612 2.08666 2.04371 2.15282 2.08045 2.06783 2.13490 2.01691 2.13262 2.13365 1.82922 1.93046 1.93081 1.92390 1.92385 1.92376 1.92725 1.83012 1.93042 1.92454 1.92662 1.92289 1.00386 -2.27820 -3.03796 -0.03684 -1.01637 1.98475 0.36991 -2.81792 -1.91094 1.18441 2.41209 -0.77574 -0.01119 3.13106 -3.13229 -1.05909 1.07757 -0.01863 3.12619 -1.07735 3.13299 1.06048 -0.02684 3.11571 -3.02965 0.11289 3.11263 0.01645 0.00872 -3.13719 3.03422 -0.10831 0.00871 -3.13382 -3.07475 0.06888 -0.05092 3.09272 3.14075 -0.00309 3.13841 -0.00388 -3.13442 0.00949 3.13582 -0.00913 -3.12048 0.05645 -0.03119 -3.13744 0.02121 -3.12589 3.13055 -0.01655 -0.70214 1.40543 -2.80020 2.47514 -1.70048 0.37707 0.00105 3.13819 -3.13502 0.00213 -0.01716 3.12896 3.12887 -0.00820 -3.13850 0.00235 0.00378 -3.13855 3.14136 0.00051 0.00310 -3.13775 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00006 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00005 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00005 -0.00005 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00016 0.00024 -0.00013 0.00027 -0.00008 0.00032 -0.00000 0.00007 -0.00004 0.00003 -0.00006 0.00001 0.00010 0.00012 -0.00013 -0.00014 -0.00014 0.00024 0.00011 -0.00006 -0.00007 -0.00007 0.00028 0.00034 -0.00010 -0.00004 0.00016 0.00009 -0.00003 -0.00002 0.00036 0.00030 0.00001 -0.00005 -0.00067 -0.00070 -0.00031 -0.00034 0.00002 0.00005 0.00003 0.00001 -0.00007 -0.00010 -0.00003 0.00009 -0.00018 -0.00011 -0.00009 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00036 0.00038 0.00036 0.00043 0.00045 0.00043 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00008 0.00010 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00006 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00005 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00005 -0.00005 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00016 0.00024 -0.00013 0.00027 -0.00008 0.00032 -0.00000 0.00007 -0.00004 0.00003 -0.00006 0.00001 0.00010 0.00012 -0.00013 -0.00014 -0.00014 0.00024 0.00011 -0.00006 -0.00007 -0.00007 0.00028 0.00034 -0.00010 -0.00004 0.00016 0.00009 -0.00003 -0.00002 0.00036 0.00030 0.00001 -0.00005 -0.00067 -0.00070 -0.00031 -0.00034 0.00002 0.00005 0.00003 0.00001 -0.00007 -0.00010 -0.00003 0.00009 -0.00018 -0.00011 -0.00009 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00036 0.00038 0.00036 0.00043 0.00045 0.00043 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00008 0.00010 -0.00004 -0.00003 2.75568 2.76651 3.16064 3.49374 2.54908 2.56647 2.54699 2.31568 2.53424 2.73359 2.53078 2.73814 2.61312 1.95693 2.48990 2.52993 2.60378 2.63639 1.91552 2.51569 2.52805 2.51510 2.53199 2.65186 2.63833 2.85743 2.62347 2.04437 2.62230 2.04464 2.04712 2.63398 2.62300 2.04026 2.05584 2.06079 2.06078 2.05981 2.05529 2.06113 2.07263 1.91287 1.88066 1.82763 1.91603 1.84077 2.07530 2.06719 2.14983 2.07381 2.05143 2.07250 2.28169 1.98250 2.01384 2.01344 2.03211 1.92678 2.19064 2.16478 2.03273 2.19855 2.05139 2.09256 2.09185 2.09876 1.86679 1.86126 1.97325 1.85734 1.95077 1.94756 2.06874 2.10928 2.10516 2.14642 2.11891 2.01785 2.13464 2.03181 2.11672 2.00162 2.06543 2.21613 2.08665 2.04370 2.15283 2.08046 2.06783 2.13490 2.01691 2.13263 2.13364 1.82921 1.93044 1.93080 1.92390 1.92387 1.92377 1.92725 1.83011 1.93041 1.92456 1.92662 1.92290 1.00371 -2.27797 -3.03809 -0.03657 -1.01645 1.98506 0.36991 -2.81784 -1.91099 1.18444 2.41202 -0.77573 -0.01109 3.13118 -3.13242 -1.05923 1.07743 -0.01839 3.12630 -1.07741 3.13292 1.06041 -0.02656 3.11605 -3.02976 0.11286 3.11279 0.01654 0.00869 -3.13721 3.03459 -0.10801 0.00872 -3.13387 -3.07542 0.06818 -0.05123 3.09237 3.14077 -0.00304 3.13845 -0.00388 -3.13449 0.00939 3.13578 -0.00904 -3.12066 0.05634 -0.03128 -3.13747 0.02125 -3.12589 3.13052 -0.01661 -0.70177 1.40581 -2.79984 2.47557 -1.70003 0.37750 0.00107 3.13821 -3.13496 0.00218 -0.01719 3.12892 3.12884 -0.00824 -3.13853 0.00230 0.00377 -3.13858 3.14144 0.00060 0.00305 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002317 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.558365e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2956.0877551438 39 39 39 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 -0.0476556906 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.077600 0.000000 3.745815 2.175506 0.000000 4.659602 2.162777 2.166979 0.000000 1.458239 4.531282 4.940309 5.998955 0.000000 1.463984 2.838344 4.290384 4.738497 2.514650 0.000000 2.988454 4.467038 3.420327 5.256054 3.086145 4.351699 0.000000 8.021352 7.081124 6.168211 7.800599 8.760962 8.337116 6.856295 0.000000 5.511472 4.273232 5.011662 5.896434 6.554410 5.017482 6.328092 4.674730 0.000000 1.672516 2.883826 2.950500 4.497026 2.561272 2.486858 2.293178 6.368075 4.407869 0.000000 2.617659 4.260817 4.426810 4.749431 2.798791 3.523812 3.705504 9.866211 7.818750 3.831046 0.000000 3.918466 4.273297 3.147397 5.270734 4.452774 4.802180 2.271489 4.610228 4.651387 2.336291 5.489223 0.000000 5.875342 5.378682 4.317310 6.245671 6.552162 6.403932 4.546512 2.314744 4.070680 4.204884 7.637854 2.295614 0.000000 4.155469 3.567650 3.481511 5.080752 5.076866 4.295376 4.147400 4.049573 2.310767 2.635400 6.326892 2.341068 2.382207 0.000000 1.848776 2.980526 3.236456 3.682964 2.681200 2.718983 3.172719 8.720036 6.580240 2.804429 1.317619 4.537131 6.553381 5.135673 0.000000 2.898532 2.388215 2.377865 2.366971 3.988147 3.463818 3.689608 8.397385 6.429568 3.308595 2.403123 4.633517 6.374629 5.087877 1.403310 0.000000 4.146617 3.564018 3.257233 2.694223 5.036872 4.724108 4.576086 9.404381 7.704789 4.640490 2.767719 5.720697 7.429394 6.367177 2.380117 1.396145 0.000000 3.377915 1.348916 1.358118 1.347800 4.711684 3.636112 4.033716 7.279656 5.282705 3.174178 3.812637 4.173296 5.466897 4.145569 2.597707 1.512079 2.487484 0.000000 4.552005 4.727962 4.477316 4.070324 5.095576 5.248935 4.963562 10.521688 8.836158 5.347681 2.388244 6.528534 8.440295 7.403334 2.714158 2.410101 1.388282 3.773802 0.000000 2.690823 3.743223 2.905972 4.856727 3.167927 3.801405 1.225402 5.935591 5.108029 1.382829 4.166887 1.377865 3.632757 2.929728 3.298914 3.668273 4.798733 3.594567 5.450450 0.000000 3.903484 4.969088 4.923116 4.893979 4.114170 4.712185 4.561150 10.697600 8.843847 4.978350 1.338778 6.396915 8.500003 7.346915 2.285851 2.746904 2.386031 4.258239 1.387659 5.151990 0.000000 4.563274 4.259419 3.446600 5.396472 5.300346 5.078035 3.602189 3.495271 3.501323 2.894928 6.446778 1.395111 1.331242 1.330937 5.341831 5.275029 6.436668 4.450504 7.416519 2.520598 7.385868 0.000000 6.712840 5.839660 5.074600 6.749515 7.493874 6.996886 5.776936 1.341056 3.582413 5.073236 8.637161 3.509653 1.337783 2.708693 7.474017 7.211611 8.295574 6.118850 9.402120 4.762653 9.519597 2.255566 0.000000 5.300649 4.257751 4.398077 5.703146 6.269607 5.171223 5.479617 3.572347 1.339228 3.899617 7.521944 3.549619 2.731455 1.339866 6.288627 6.121452 7.373031 4.991886 8.497071 4.266385 8.521907 2.270290 2.353495 0.000000 6.535006 5.408109 5.167696 6.550722 7.439946 6.524026 6.241259 2.333243 2.343687 5.018770 8.653759 4.069314 2.404691 2.389681 7.425271 7.162419 8.330130 5.967561 9.490776 5.091086 9.596063 2.674521 1.393845 1.388032 0.000000 8.565600 7.852170 6.595552 8.374569 9.177247 9.094226 6.908176 1.446536 5.964146 6.896578 10.190432 4.811422 2.702186 4.928208 9.136799 8.826499 9.726158 7.837147 10.762804 6.188128 10.945901 4.032845 2.401320 4.754579 3.666365 0.000000 4.590873 3.537699 4.824496 5.450482 5.674657 3.822381 6.055559 5.953798 1.448937 3.868390 6.921757 4.843017 4.927126 2.685095 5.736992 5.722100 7.033331 4.751476 8.075602 4.897554 7.983961 4.015905 4.748027 2.396084 3.669132 7.147792 0.000000 2.353676 2.622836 3.017643 4.459186 3.378018 2.594349 3.189024 5.786580 3.377021 1.035578 4.661748 2.481502 3.812316 1.811599 3.521391 3.783903 5.157562 3.251970 6.027373 2.075738 5.781442 2.489754 4.453093 2.963839 4.182690 6.501761 2.875161 0.000000 5.041034 3.840808 3.357042 2.335409 6.032960 5.510749 5.284334 9.441899 7.928936 5.328304 3.849553 6.157424 7.625458 6.702641 3.371908 2.150189 1.081836 2.664374 2.147319 5.423415 3.373104 6.749755 8.410768 7.595062 8.451844 9.755190 7.366909 5.717035 0.000000 5.630251 5.660661 5.308230 4.706813 6.117053 6.302302 5.874712 11.357961 9.816767 6.404201 3.361442 7.457039 9.319623 8.393905 3.795612 3.397158 2.153756 4.640565 1.081975 6.430138 2.150713 8.357340 10.285610 9.466534 10.414440 11.540390 9.080684 7.077009 2.488192 0.000000 4.668535 6.017868 5.976903 5.952842 4.595545 5.480367 5.256413 11.649586 9.825306 5.841521 2.063052 7.249002 9.416641 8.301933 3.246741 3.829376 3.381100 5.341087 2.158726 5.970747 1.083294 8.307521 10.477431 9.503867 10.584610 11.847035 8.928819 6.694610 4.288701 2.501160 0.000000 4.696221 5.096046 3.640574 5.807437 5.076861 5.709014 2.424841 4.616654 5.508816 3.225701 5.947224 1.013650 2.404242 3.226853 5.114280 5.166379 6.093275 4.794341 6.829932 2.010925 6.738455 2.046035 3.736538 4.314297 4.581894 4.505803 5.814731 3.484049 6.479568 7.681444 7.536023 0.000000 7.459104 6.149955 6.062635 7.249750 8.393845 7.310765 7.314511 2.595010 2.616073 6.004517 9.614542 5.148880 3.382264 3.371758 8.364573 8.053771 9.206674 6.787706 10.407766 6.154893 10.551425 3.754170 2.170685 2.166015 1.079661 4.038793 4.060105 5.112483 9.271354 11.319762 11.554253 5.640891 0.000000 9.632871 8.814871 7.580704 9.274457 10.253288 10.119012 7.989401 2.019989 6.694541 7.962745 11.266175 5.898863 3.758869 5.898444 10.201576 9.850740 10.724243 8.814178 11.783982 7.275496 12.004773 5.083413 3.253321 5.572536 4.352214 1.087908 7.963306 7.530210 10.702000 12.539175 12.911414 5.580216 4.489503 0.000000 8.371791 8.061212 6.808458 8.738003 8.820507 8.990892 6.571889 2.095736 6.206095 6.714011 10.030704 4.563978 2.696638 4.958450 9.054810 8.903171 9.844645 8.052938 10.785760 5.923825 10.842053 3.958327 2.718464 4.956943 4.019460 1.090522 7.299884 6.411353 9.982468 11.592527 11.687461 4.175752 4.512459 1.786983 0.000000 8.359665 7.515754 6.036732 7.787124 9.020925 8.973262 6.532949 2.095984 6.221213 6.722550 9.751572 4.571867 2.702421 4.974583 8.717026 8.300087 9.085598 7.331201 10.121376 5.912483 10.399608 3.969219 2.725898 4.971105 4.030239 1.090521 7.311780 6.416223 9.045473 10.836810 11.302450 4.158340 4.521705 1.786955 1.789042 0.000000 4.068113 2.496872 3.965732 4.387557 5.327923 3.319128 5.610323 6.189146 2.095175 3.454453 6.171025 4.606524 4.956467 2.691547 4.939981 4.771895 6.038558 3.744374 7.127677 4.515543 7.141635 3.945960 4.943990 2.716103 4.014919 7.296328 1.090002 2.536224 6.326412 8.105471 8.123033 5.577099 4.520846 8.159987 7.504910 7.297478 0.000000 5.384152 4.223874 5.732527 6.067625 6.450833 4.398272 7.092576 6.697148 2.022506 4.862196 7.659375 5.930297 5.905653 3.743186 6.510612 6.479433 7.746095 5.511946 8.781962 5.955225 8.700269 5.070235 5.578747 3.250215 4.365977 7.972870 1.087614 3.904759 8.045131 9.765952 9.627936 6.899612 4.526226 8.717003 8.171394 8.186750 1.786713 0.000000 4.073915 3.836864 5.052641 5.908240 4.957759 3.357888 5.630374 6.195525 2.097950 3.419989 6.580455 4.582216 4.949569 2.666259 5.494316 5.741315 7.112767 5.003365 8.022808 4.509116 7.748927 3.928749 4.946007 2.712627 4.022146 7.295958 1.090705 2.514991 7.591701 9.070515 8.626294 5.571763 4.536246 8.161833 7.284829 7.510226 1.790548 1.786267 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9522,1.0611,-1.2835;.9911,.992,1.6394;.4458,-1.0981,1.3811;1.6083,-.4775,3.1013;2.3855,.9556,-2.6719;1.8909,2.3859,-.6636;.8622,-1.6352,-1.9711;-5.6132,-1.136,.2264;-2.8861,2.6084,.8551;.4033,.4487,-1.1311;4.1526,-.3055,-.9054;-1.2521,-1.1944,-1.2673;-3.4254,-1.1818,-.5282;-2.0491,.7363,-.2099;3.0251,-.054,-.2718;2.7249,-.5271,1.0148;3.6853,-1.341,1.6183;1.4459,-.2702,1.7795;4.8721,-1.6199,.9542;.0618,-.8429,-1.4881;5.0709,-1.073,-.3055;-2.2855,-.5026,-.6349;-4.4255,-.5314,.0771;-3.0652,1.3619,.3994;-4.3062,.7652,.5743;-5.7844,-2.4775,-.287;-1.5846,3.2233,.6894;-.3106,1.0136,-.6375;3.5039,-1.7479,2.6042;5.6283,-2.2462,1.4086;5.9852,-1.2519,-.8585;-1.4669,-2.1487,-1.533;-5.1253,1.2717,1.0624;-6.8156,-2.7347,-.0544;-5.6245,-2.499,-1.3655;-5.1023,-3.1687,.2091;-.8245,2.6554,1.226;-1.6881,4.216,1.1214;-1.3272,3.2981,-.3678; 0.3294974 0.1129474 0.1111672 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= 674 RedAO= T EigKep= 1.20D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.68126107748 -1850.68126107718 0.000000000302 -1850.68126108 2 1.844941959143e+03 -1.026702835336e+04 3.615352668094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12134 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.93D-14 1.00D-09 XBig12= 2.70D+02 5.94D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.93D-14 1.00D-09 XBig12= 4.67D+01 1.35D+00. 117 vectors produced by pass 2 Test12= 5.93D-14 1.00D-09 XBig12= 3.85D-01 4.61D-02. 117 vectors produced by pass 3 Test12= 5.93D-14 1.00D-09 XBig12= 2.38D-03 4.31D-03. 117 vectors produced by pass 4 Test12= 5.93D-14 1.00D-09 XBig12= 9.22D-06 2.47D-04. 110 vectors produced by pass 5 Test12= 5.93D-14 1.00D-09 XBig12= 1.88D-08 9.54D-06. 68 vectors produced by pass 6 Test12= 5.93D-14 1.00D-09 XBig12= 3.18D-11 4.54D-07. 5 vectors produced by pass 7 Test12= 5.93D-14 1.00D-09 XBig12= 5.24D-14 2.45D-08. 2 vectors produced by pass 8 Test12= 5.93D-14 1.00D-09 XBig12= 9.14D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 770 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.993 -11.500 316.579 -34.234 10.604 271.807 391.025 -16.106 339.382 -43.215 14.008 300.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132982.799S Mon May 9 14:51:05 2022 -89.10415 -24.73450 -24.73390 -24.73120 -19.17838 -19.17652 -19.15189 -19.15178 -19.12727 -14.37776 -14.37771 -14.35416 -14.33342 -14.32754 -10.45729 -10.34784 -10.31149 -10.29659 -10.29444 -10.28251 -10.24664 -10.23836 -10.22424 -10.21996 -10.21902 -10.20834 -10.18384 -8.16524 -6.12848 -6.12749 -6.12603 -1.34169 -1.25408 -1.25015 -1.15879 -1.10320 -1.09664 -1.09393 -1.04475 -1.02645 -0.99485 -0.96439 -0.93900 -0.90901 -0.86084 -0.82124 -0.80963 -0.75331 -0.74572 -0.73074 -0.70658 -0.69702 -0.67853 -0.67004 -0.64128 -0.63050 -0.62053 -0.61480 -0.60716 -0.59034 -0.57929 -0.56695 -0.54540 -0.53433 -0.52642 -0.51804 -0.50985 -0.50236 -0.50203 -0.49780 -0.49434 -0.49034 -0.48226 -0.47896 -0.47745 -0.46855 -0.45971 -0.45674 -0.45076 -0.44165 -0.44028 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.136191 -0.043748 0.026288 -0.105103 -0.193192 -0.292120 -0.342670 -0.230615 -0.241097 -0.687187 0.113663 -0.417575 -0.197053 -0.245331 -2.445185 1.187887 -0.046966 0.474451 -0.175231 0.239043 0.036958 -0.079157 0.403589 0.515054 -0.662303 -0.257038 -0.253020 0.479124 0.201051 0.196526 0.195732 0.412403 0.177586 0.188041 0.182321 0.181991 0.188669 0.188057 0.189964 -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 23 24 25 26 27 S F F F O O O O O N N N N N C C C C C C C C C C C C C 1.136191 -0.043748 0.026288 -0.105103 -0.193192 -0.292120 -0.342670 -0.230615 -0.241097 -0.208063 0.113663 -0.005172 -0.197053 -0.245331 -2.445185 1.187887 0.154085 0.474451 0.021296 0.239043 0.232690 -0.079157 0.403589 0.515054 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flazasulfuron CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2956.0877551438 39 39 39 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 -0.0476556906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.077600 0.000000 3.745815 2.175506 0.000000 4.659602 2.162777 2.166979 0.000000 1.458239 4.531282 4.940309 5.998955 0.000000 1.463984 2.838344 4.290384 4.738497 2.514650 0.000000 2.988454 4.467038 3.420327 5.256054 3.086145 4.351699 0.000000 8.021352 7.081124 6.168211 7.800599 8.760962 8.337116 6.856295 0.000000 5.511472 4.273232 5.011662 5.896434 6.554410 5.017482 6.328092 4.674730 0.000000 1.672516 2.883826 2.950500 4.497026 2.561272 2.486858 2.293178 6.368075 4.407869 0.000000 2.617659 4.260817 4.426810 4.749431 2.798791 3.523812 3.705504 9.866211 7.818750 3.831046 0.000000 3.918466 4.273297 3.147397 5.270734 4.452774 4.802180 2.271489 4.610228 4.651387 2.336291 5.489223 0.000000 5.875342 5.378682 4.317310 6.245671 6.552162 6.403932 4.546512 2.314744 4.070680 4.204884 7.637854 2.295614 0.000000 4.155469 3.567650 3.481511 5.080752 5.076866 4.295376 4.147400 4.049573 2.310767 2.635400 6.326892 2.341068 2.382207 0.000000 1.848776 2.980526 3.236456 3.682964 2.681200 2.718983 3.172719 8.720036 6.580240 2.804429 1.317619 4.537131 6.553381 5.135673 0.000000 2.898532 2.388215 2.377865 2.366971 3.988147 3.463818 3.689608 8.397385 6.429568 3.308595 2.403123 4.633517 6.374629 5.087877 1.403310 0.000000 4.146617 3.564018 3.257233 2.694223 5.036872 4.724108 4.576086 9.404381 7.704789 4.640490 2.767719 5.720697 7.429394 6.367177 2.380117 1.396145 0.000000 3.377915 1.348916 1.358118 1.347800 4.711684 3.636112 4.033716 7.279656 5.282705 3.174178 3.812637 4.173296 5.466897 4.145569 2.597707 1.512079 2.487484 0.000000 4.552005 4.727962 4.477316 4.070324 5.095576 5.248935 4.963562 10.521688 8.836158 5.347681 2.388244 6.528534 8.440295 7.403334 2.714158 2.410101 1.388282 3.773802 0.000000 2.690823 3.743223 2.905972 4.856727 3.167927 3.801405 1.225402 5.935591 5.108029 1.382829 4.166887 1.377865 3.632757 2.929728 3.298914 3.668273 4.798733 3.594567 5.450450 0.000000 3.903484 4.969088 4.923116 4.893979 4.114170 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4.022146 7.295958 1.090705 2.514991 7.591701 9.070515 8.626294 5.571763 4.536246 8.161833 7.284829 7.510226 1.790548 1.786267 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9522,1.0611,-1.2835;.9911,.992,1.6394;.4458,-1.0981,1.3811;1.6083,-.4775,3.1013;2.3855,.9556,-2.6719;1.8909,2.3859,-.6636;.8622,-1.6352,-1.9711;-5.6132,-1.136,.2264;-2.8861,2.6084,.8551;.4033,.4487,-1.1311;4.1526,-.3055,-.9054;-1.2521,-1.1944,-1.2673;-3.4254,-1.1818,-.5282;-2.0491,.7363,-.2099;3.0251,-.054,-.2718;2.7249,-.5271,1.0148;3.6853,-1.341,1.6183;1.4459,-.2702,1.7795;4.8721,-1.6199,.9542;.0618,-.8429,-1.4881;5.0709,-1.073,-.3055;-2.2855,-.5026,-.6349;-4.4255,-.5314,.0771;-3.0652,1.3619,.3994;-4.3062,.7652,.5743;-5.7844,-2.4775,-.287;-1.5846,3.2233,.6894;-.3106,1.0136,-.6375;3.5039,-1.7479,2.6042;5.6283,-2.2462,1.4086;5.9852,-1.2519,-.8585;-1.4669,-2.1487,-1.533;-5.1253,1.2717,1.0624;-6.8156,-2.7347,-.0544;-5.6245,-2.499,-1.3655;-5.1023,-3.1687,.2091;-.8245,2.6554,1.226;-1.6881,4.216,1.1214;-1.3272,3.2981,-.3678; 0.3294974 0.1129474 0.1111672 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= 674 RedAO= T EigKep= 1.20D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.68126107729 -1850.68126107733 -0.000000000043 -1850.68126108 2 1.844941959169e+03 -1.026702835405e+04 3.615352668761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.15634 1.16064 1.17207 1.17701 1.18667 1.18980 1.20345 1.21149 1.22317 1.23199 1.23694 1.24538 1.24976 1.26647 1.27156 1.28119 1.29376 1.29537 1.29884 1.31355 1.32665 1.34046 1.34180 1.34571 1.35964 1.36783 1.38071 1.39296 1.40760 1.41730 1.42802 1.43007 1.43971 1.45006 1.45865 1.46341 1.47680 1.49271 1.49928 1.50053 1.51847 1.52512 1.52591 1.53050 1.53880 1.54478 1.56078 1.56595 1.57096 1.57371 1.58690 1.59282 1.60203 1.60962 1.61124 1.62080 1.63346 1.64617 1.65378 1.66018 1.66680 1.67620 1.68457 1.69695 1.70197 1.70610 1.70950 1.71513 1.72707 1.73051 1.73811 1.74038 1.75144 1.76620 1.76804 1.77795 1.79178 1.80474 1.80958 1.82132 1.82885 1.83245 1.85042 1.86107 1.87118 1.89076 1.90237 1.90876 1.92050 1.93027 1.93482 1.93812 1.95196 1.96610 1.97455 1.98876 1.99172 1.99849 2.02141 2.02751 2.04387 2.05155 2.07887 2.08521 2.08961 2.10412 2.11041 2.11507 2.12430 2.12535 2.13555 2.14656 2.15854 2.18588 2.19294 2.19865 2.21157 2.22887 2.23509 2.25647 2.27653 2.28924 2.32353 2.33632 2.34392 2.36388 2.37299 2.38722 2.40232 2.43122 2.44676 2.44958 2.46724 2.49592 2.49982 2.51590 2.52010 2.52998 2.53731 2.53980 2.54953 2.54998 2.56637 2.57461 2.59924 2.61294 2.66672 2.67311 2.68438 2.69532 2.69886 2.70879 2.72070 2.74277 2.74623 2.74887 2.75330 2.75466 2.76938 2.77506 2.77869 2.79800 2.81173 2.81567 2.81819 2.82501 2.83316 2.83923 2.84581 2.84894 2.85224 2.85742 2.87571 2.87801 2.89050 2.89851 2.91169 2.92344 2.93118 2.93924 2.95255 2.96907 2.97436 2.98324 3.00506 3.01249 3.02783 3.03402 3.03750 3.04163 3.05525 3.07203 3.09660 3.11449 3.13217 3.13682 3.16819 3.19730 3.20898 3.21926 3.23511 3.25687 3.30650 3.32773 3.34568 3.36584 3.37902 3.39640 3.42012 3.44629 3.47156 3.48961 3.50549 3.51897 3.54724 3.57773 3.59231 3.60569 3.68643 3.68869 3.70321 3.70915 3.73855 3.75598 3.75661 3.76468 3.77029 3.78358 3.79173 3.79513 3.81324 3.81947 3.89379 3.89759 3.90201 3.90905 3.92816 3.94059 3.95538 3.96222 3.98119 3.99707 4.01458 4.01654 4.04397 4.07103 4.07603 4.11027 4.16125 4.18482 4.19416 4.28928 4.34769 4.38766 4.42759 4.44573 4.60465 4.68735 4.69253 4.74717 4.94023 4.94636 4.96477 4.99809 5.01697 5.03254 5.06637 5.07494 5.09245 5.11108 5.15724 5.19625 5.20133 5.26665 5.31084 5.31833 5.35916 5.39146 5.76053 5.82226 5.82801 6.32985 6.39287 6.40250 6.42637 6.45790 6.50701 6.51387 6.75761 6.77032 8.19548 17.38568 17.42284 17.54917 23.53175 23.65373 23.72179 23.84576 23.88761 23.89886 23.92001 23.92716 23.93331 23.96317 24.02823 24.10362 24.12209 35.54593 35.60075 35.63842 35.68830 35.73143 49.86874 49.92498 49.94408 49.97459 50.02794 66.76690 66.78051 66.82492 189.31196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.136191 -0.043748 0.026288 -0.105103 -0.193192 -0.292120 -0.342670 -0.230615 -0.241097 -0.687187 0.113663 -0.417575 -0.197053 -0.245331 -2.445185 1.187887 -0.046966 0.474451 -0.175231 0.239043 0.036958 -0.079157 0.403589 0.515054 -0.662303 -0.257038 -0.253020 0.479124 0.201051 0.196526 0.195732 0.412403 0.177586 0.188041 0.182321 0.181991 0.188669 0.188057 0.189964 -0.00000 -1.8448 -5.2835 7.4012 9.2788 -121.0204 -154.1637 -176.6556 -10.7418 30.5167 -1.5636 29.5928 -3.5504 -26.0424 -10.7418 30.5167 -1.5636 116.1214 -17.3078 76.5319 -43.5856 -173.0807 69.6688 -32.3556 -10.6725 32.3471 -22.6634 -7828.6614 -2009.7445 -1865.1376 -64.6278 363.2397 49.5113 12.3615 183.8718 -12.8863 -1631.5665 -1908.0464 -640.5654 -19.3033 98.6441 -43.2381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-05-09T00:00:00.000 0 Wavefunction flazasulfuron CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.6812611 RMSD=2.108e-10 Dipole=0.5687357,-2.6100025,-2.4881986 Quadrupole=23.4368704,-4.0582322,-19.3786382,10.4729686,20.5612061,-3.1247788 PG=C01 [X(C13H12F3N5O5S1)] 0 -1.8205625733 1.3629909991 1.1539417572 0 -0.9058040414 0.7106049035 -1.7112336769 0 -0.4735721065 -1.3257382121 -1.0793258971 0 -1.6238500538 -0.9619313326 -2.8794105422 0 -2.2395896814 1.5358596651 2.5399405851 0 -1.6946588971 2.5478381807 0.3033328305 0 -0.8720730384 -1.2216917868 2.3161129451 0 5.5896447681 -1.4990593428 0.0405788765 0 3.0655699192 2.2186574785 -1.2481136614 0 -0.3102630249 0.6458120279 1.1096857274 0 -4.0983769319 0.0783032214 1.0387173422 0 1.253291044 -1.0369516194 1.5361379489 0 3.413445233 -1.2825474186 0.7990760311 0 2.1411276032 0.621407079 0.1425131084 0 -2.9676264154 0.1460619507 0.3657148671 0 -2.7121229276 -0.5687503909 -0.8145560817 0 -3.7245418557 -1.4225086109 -1.2565126161 0 -1.4317478456 -0.5280425266 -1.6179030442 0 -4.9155442623 -1.5082497992 -0.5483540249 0 -0.0358827083 -0.5769986933 1.6942075969 0 -5.0661472566 -0.7315833969 0.5916924692 0 2.3144819903 -0.5313612341 0.7847486822 0 4.4394603781 -0.810727942 0.0818992768 0 3.1817622994 1.0672454486 -0.5741102134 0 4.3852228981 0.3790068772 -0.6422506909 0 5.6934573398 -2.7328045549 0.7886176388 0 1.80258094 2.9265741835 -1.1921508659 0 0.4268658686 1.070248574 0.5189935463 0 -3.5797126621 -2.0110064487 -2.1526512338 0 -5.7116113901 -2.1623770574 -0.8786040685 0 -5.9810291476 -0.7548940358 1.1713246437 0 1.4185611139 -1.9379976684 1.9700586578 0 5.2242069928 0.7411000545 -1.2172831363 0 6.7054214079 -3.0862862869 0.6028154768 0 5.5476806844 -2.5493309641 1.8536642784 0 4.9671837971 -3.4624457051 0.4289127619 0 1.0048076108 2.3151100475 -1.6137824425 0 1.9549055458 3.8170448244 -1.7977607945 0 1.5645312093 3.2063269996 -0.1651611636 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8206,1.363,1.1539;-.9058,.7106,-1.7112;-.4736,-1.3257,-1.0793;-1.6239,-.9619,-2.8794;-2.2396,1.5359,2.5399;-1.6947,2.5478,.3033;-.8721,-1.2217,2.3161;5.5896,-1.4991,.0406;3.0656,2.2187,-1.2481;-.3103,.6458,1.1097;-4.0984,.0783,1.0387;1.2533,-1.037,1.5361;3.4134,-1.2825,.7991;2.1411,.6214,.1425;-2.9676,.1461,.3657;-2.7121,-.5687,-.8146;-3.7245,-1.4225,-1.2565;-1.4317,-.528,-1.6179;-4.9155,-1.5083,-.5484;-.0359,-.577,1.6942;-5.0661,-.7316,.5917;2.3145,-.5314,.7847;4.4395,-.8107,.0819;3.1818,1.0672,-.5741;4.3852,.379,-.6423;5.6935,-2.7328,.7886;1.8026,2.9266,-1.1922;.4269,1.0702,.519;-3.5797,-2.011,-2.1527;-5.7116,-2.1624,-.8786;-5.981,-.7549,1.1713;1.4186,-1.938,1.9701;5.2242,.7411,-1.2173;6.7054,-3.0863,.6028;5.5477,-2.5493,1.8537;4.9672,-3.4624,.4289;1.0048,2.3151,-1.6138;1.9549,3.817,-1.7978;1.5645,3.2063,-.1652; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flazasulfuron CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2956.0877551438 39 39 39 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 -0.0476556906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.077600 0.000000 3.745815 2.175506 0.000000 4.659602 2.162777 2.166979 0.000000 1.458239 4.531282 4.940309 5.998955 0.000000 1.463984 2.838344 4.290384 4.738497 2.514650 0.000000 2.988454 4.467038 3.420327 5.256054 3.086145 4.351699 0.000000 8.021352 7.081124 6.168211 7.800599 8.760962 8.337116 6.856295 0.000000 5.511472 4.273232 5.011662 5.896434 6.554410 5.017482 6.328092 4.674730 0.000000 1.672516 2.883826 2.950500 4.497026 2.561272 2.486858 2.293178 6.368075 4.407869 0.000000 2.617659 4.260817 4.426810 4.749431 2.798791 3.523812 3.705504 9.866211 7.818750 3.831046 0.000000 3.918466 4.273297 3.147397 5.270734 4.452774 4.802180 2.271489 4.610228 4.651387 2.336291 5.489223 0.000000 5.875342 5.378682 4.317310 6.245671 6.552162 6.403932 4.546512 2.314744 4.070680 4.204884 7.637854 2.295614 0.000000 4.155469 3.567650 3.481511 5.080752 5.076866 4.295376 4.147400 4.049573 2.310767 2.635400 6.326892 2.341068 2.382207 0.000000 1.848776 2.980526 3.236456 3.682964 2.681200 2.718983 3.172719 8.720036 6.580240 2.804429 1.317619 4.537131 6.553381 5.135673 0.000000 2.898532 2.388215 2.377865 2.366971 3.988147 3.463818 3.689608 8.397385 6.429568 3.308595 2.403123 4.633517 6.374629 5.087877 1.403310 0.000000 4.146617 3.564018 3.257233 2.694223 5.036872 4.724108 4.576086 9.404381 7.704789 4.640490 2.767719 5.720697 7.429394 6.367177 2.380117 1.396145 0.000000 3.377915 1.348916 1.358118 1.347800 4.711684 3.636112 4.033716 7.279656 5.282705 3.174178 3.812637 4.173296 5.466897 4.145569 2.597707 1.512079 2.487484 0.000000 4.552005 4.727962 4.477316 4.070324 5.095576 5.248935 4.963562 10.521688 8.836158 5.347681 2.388244 6.528534 8.440295 7.403334 2.714158 2.410101 1.388282 3.773802 0.000000 2.690823 3.743223 2.905972 4.856727 3.167927 3.801405 1.225402 5.935591 5.108029 1.382829 4.166887 1.377865 3.632757 2.929728 3.298914 3.668273 4.798733 3.594567 5.450450 0.000000 3.903484 4.969088 4.923116 4.893979 4.114170 4.712185 4.561150 10.697600 8.843847 4.978350 1.338778 6.396915 8.500003 7.346915 2.285851 2.746904 2.386031 4.258239 1.387659 5.151990 0.000000 4.563274 4.259419 3.446600 5.396472 5.300346 5.078035 3.602189 3.495271 3.501323 2.894928 6.446778 1.395111 1.331242 1.330937 5.341831 5.275029 6.436668 4.450504 7.416519 2.520598 7.385868 0.000000 6.712840 5.839660 5.074600 6.749515 7.493874 6.996886 5.776936 1.341056 3.582413 5.073236 8.637161 3.509653 1.337783 2.708693 7.474017 7.211611 8.295574 6.118850 9.402120 4.762653 9.519597 2.255566 0.000000 5.300649 4.257751 4.398077 5.703146 6.269607 5.171223 5.479617 3.572347 1.339228 3.899617 7.521944 3.549619 2.731455 1.339866 6.288627 6.121452 7.373031 4.991886 8.497071 4.266385 8.521907 2.270290 2.353495 0.000000 6.535006 5.408109 5.167696 6.550722 7.439946 6.524026 6.241259 2.333243 2.343687 5.018770 8.653759 4.069314 2.404691 2.389681 7.425271 7.162419 8.330130 5.967561 9.490776 5.091086 9.596063 2.674521 1.393845 1.388032 0.000000 8.565600 7.852170 6.595552 8.374569 9.177247 9.094226 6.908176 1.446536 5.964146 6.896578 10.190432 4.811422 2.702186 4.928208 9.136799 8.826499 9.726158 7.837147 10.762804 6.188128 10.945901 4.032845 2.401320 4.754579 3.666365 0.000000 4.590873 3.537699 4.824496 5.450482 5.674657 3.822381 6.055559 5.953798 1.448937 3.868390 6.921757 4.843017 4.927126 2.685095 5.736992 5.722100 7.033331 4.751476 8.075602 4.897554 7.983961 4.015905 4.748027 2.396084 3.669132 7.147792 0.000000 2.353676 2.622836 3.017643 4.459186 3.378018 2.594349 3.189024 5.786580 3.377021 1.035578 4.661748 2.481502 3.812316 1.811599 3.521391 3.783903 5.157562 3.251970 6.027373 2.075738 5.781442 2.489754 4.453093 2.963839 4.182690 6.501761 2.875161 0.000000 5.041034 3.840808 3.357042 2.335409 6.032960 5.510749 5.284334 9.441899 7.928936 5.328304 3.849553 6.157424 7.625458 6.702641 3.371908 2.150189 1.081836 2.664374 2.147319 5.423415 3.373104 6.749755 8.410768 7.595062 8.451844 9.755190 7.366909 5.717035 0.000000 5.630251 5.660661 5.308230 4.706813 6.117053 6.302302 5.874712 11.357961 9.816767 6.404201 3.361442 7.457039 9.319623 8.393905 3.795612 3.397158 2.153756 4.640565 1.081975 6.430138 2.150713 8.357340 10.285610 9.466534 10.414440 11.540390 9.080684 7.077009 2.488192 0.000000 4.668535 6.017868 5.976903 5.952842 4.595545 5.480367 5.256413 11.649586 9.825306 5.841521 2.063052 7.249002 9.416641 8.301933 3.246741 3.829376 3.381100 5.341087 2.158726 5.970747 1.083294 8.307521 10.477431 9.503867 10.584610 11.847035 8.928819 6.694610 4.288701 2.501160 0.000000 4.696221 5.096046 3.640574 5.807437 5.076861 5.709014 2.424841 4.616654 5.508816 3.225701 5.947224 1.013650 2.404242 3.226853 5.114280 5.166379 6.093275 4.794341 6.829932 2.010925 6.738455 2.046035 3.736538 4.314297 4.581894 4.505803 5.814731 3.484049 6.479568 7.681444 7.536023 0.000000 7.459104 6.149955 6.062635 7.249750 8.393845 7.310765 7.314511 2.595010 2.616073 6.004517 9.614542 5.148880 3.382264 3.371758 8.364573 8.053771 9.206674 6.787706 10.407766 6.154893 10.551425 3.754170 2.170685 2.166015 1.079661 4.038793 4.060105 5.112483 9.271354 11.319762 11.554253 5.640891 0.000000 9.632871 8.814871 7.580704 9.274457 10.253288 10.119012 7.989401 2.019989 6.694541 7.962745 11.266175 5.898863 3.758869 5.898444 10.201576 9.850740 10.724243 8.814178 11.783982 7.275496 12.004773 5.083413 3.253321 5.572536 4.352214 1.087908 7.963306 7.530210 10.702000 12.539175 12.911414 5.580216 4.489503 0.000000 8.371791 8.061212 6.808458 8.738003 8.820507 8.990892 6.571889 2.095736 6.206095 6.714011 10.030704 4.563978 2.696638 4.958450 9.054810 8.903171 9.844645 8.052938 10.785760 5.923825 10.842053 3.958327 2.718464 4.956943 4.019460 1.090522 7.299884 6.411353 9.982468 11.592527 11.687461 4.175752 4.512459 1.786983 0.000000 8.359665 7.515754 6.036732 7.787124 9.020925 8.973262 6.532949 2.095984 6.221213 6.722550 9.751572 4.571867 2.702421 4.974583 8.717026 8.300087 9.085598 7.331201 10.121376 5.912483 10.399608 3.969219 2.725898 4.971105 4.030239 1.090521 7.311780 6.416223 9.045473 10.836810 11.302450 4.158340 4.521705 1.786955 1.789042 0.000000 4.068113 2.496872 3.965732 4.387557 5.327923 3.319128 5.610323 6.189146 2.095175 3.454453 6.171025 4.606524 4.956467 2.691547 4.939981 4.771895 6.038558 3.744374 7.127677 4.515543 7.141635 3.945960 4.943990 2.716103 4.014919 7.296328 1.090002 2.536224 6.326412 8.105471 8.123033 5.577099 4.520846 8.159987 7.504910 7.297478 0.000000 5.384152 4.223874 5.732527 6.067625 6.450833 4.398272 7.092576 6.697148 2.022506 4.862196 7.659375 5.930297 5.905653 3.743186 6.510612 6.479433 7.746095 5.511946 8.781962 5.955225 8.700269 5.070235 5.578747 3.250215 4.365977 7.972870 1.087614 3.904759 8.045131 9.765952 9.627936 6.899612 4.526226 8.717003 8.171394 8.186750 1.786713 0.000000 4.073915 3.836864 5.052641 5.908240 4.957759 3.357888 5.630374 6.195525 2.097950 3.419989 6.580455 4.582216 4.949569 2.666259 5.494316 5.741315 7.112767 5.003365 8.022808 4.509116 7.748927 3.928749 4.946007 2.712627 4.022146 7.295958 1.090705 2.514991 7.591701 9.070515 8.626294 5.571763 4.536246 8.161833 7.284829 7.510226 1.790548 1.786267 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9522,1.0611,-1.2835;.9911,.992,1.6394;.4458,-1.0981,1.3811;1.6083,-.4775,3.1013;2.3855,.9556,-2.6719;1.8909,2.3859,-.6636;.8622,-1.6352,-1.9711;-5.6132,-1.136,.2264;-2.8861,2.6084,.8551;.4033,.4487,-1.1311;4.1526,-.3055,-.9054;-1.2521,-1.1944,-1.2673;-3.4254,-1.1818,-.5282;-2.0491,.7363,-.2099;3.0251,-.054,-.2718;2.7249,-.5271,1.0148;3.6853,-1.341,1.6183;1.4459,-.2702,1.7795;4.8721,-1.6199,.9542;.0618,-.8429,-1.4881;5.0709,-1.073,-.3055;-2.2855,-.5026,-.6349;-4.4255,-.5314,.0771;-3.0652,1.3619,.3994;-4.3062,.7652,.5743;-5.7844,-2.4775,-.287;-1.5846,3.2233,.6894;-.3106,1.0136,-.6375;3.5039,-1.7479,2.6042;5.6283,-2.2462,1.4086;5.9852,-1.2519,-.8585;-1.4669,-2.1487,-1.533;-5.1253,1.2717,1.0624;-6.8156,-2.7347,-.0544;-5.6245,-2.499,-1.3655;-5.1023,-3.1687,.2091;-.8245,2.6554,1.226;-1.6881,4.216,1.1214;-1.3272,3.2981,-.3678; 0.3294974 0.1129474 0.1111672 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= 674 RedAO= T EigKep= 1.20D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.68126107729 -1850.68126107745 -0.000000000156 -1850.68126108 2 1.844941959169e+03 -1.026702835405e+04 3.615352668761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 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 4.2656 290.66 0.0091 0.000 104 105 0.70533 -1850.52450489 2 Singlet-A 4.5684 271.40 0.0060 0.000 104 106 0.70566 3 Singlet-A 4.8179 257.34 0.0033 0.000 100 105 0.45739 101 105 0.47429 102 105 0.17191 103 105 -0.12485 4 Singlet-A 5.0124 247.36 0.3092 0.000 104 107 0.68769 5 Singlet-A 5.1043 242.90 0.0032 0.000 100 106 0.43644 101 106 0.49365 102 106 0.17351 103 106 -0.11480 6 Singlet-A 5.2542 235.97 0.1176 0.000 103 105 0.14630 103 107 -0.30388 104 107 -0.11614 104 108 0.59606 7 Singlet-A 5.4057 229.36 0.0391 0.000 96 105 -0.20006 97 105 0.33275 99 106 0.13483 100 106 0.36822 101 105 0.11960 101 106 -0.34583 103 105 0.15318 103 106 -0.13318 8 Singlet-A 5.4236 228.60 0.0077 0.000 97 105 -0.10566 102 105 0.44073 102 107 -0.16487 103 105 0.48599 9 Singlet-A 5.4409 227.88 0.0148 0.000 98 105 0.11920 100 105 0.13514 101 105 0.12656 102 105 -0.42534 102 107 0.22429 103 105 0.42878 10 Singlet-A 5.5992 221.43 0.0014 0.000 102 105 0.25679 102 106 0.13020 102 107 0.60824 PT48585.700S Mon May 9 15:26:12 2022 -89.10415 -24.73450 -24.73390 -24.73120 -19.17838 -19.17652 -19.15189 -19.15178 -19.12727 -14.37776 -14.37771 -14.35416 -14.33342 -14.32754 -10.45729 -10.34784 -10.31149 -10.29659 -10.29444 -10.28251 -10.24664 -10.23836 -10.22424 -10.21996 -10.21902 -10.20834 -10.18384 -8.16524 -6.12848 -6.12749 -6.12603 -1.34169 -1.25408 -1.25015 -1.15879 -1.10320 -1.09664 -1.09393 -1.04475 -1.02645 -0.99485 -0.96439 -0.93900 -0.90901 -0.86084 -0.82124 -0.80963 -0.75331 -0.74572 -0.73074 -0.70658 -0.69702 -0.67853 -0.67004 -0.64128 -0.63050 -0.62053 -0.61480 -0.60716 -0.59034 -0.57929 -0.56695 -0.54540 -0.53433 -0.52642 -0.51804 -0.50985 -0.50236 -0.50203 -0.49780 -0.49434 -0.49034 -0.48226 -0.47896 -0.47745 -0.46855 -0.45971 -0.45674 -0.45076 -0.44165 -0.44028 -0.43701 -0.43470 -0.42993 -0.42199 -0.41172 -0.39029 -0.37680 -0.37509 -0.36926 -0.36616 -0.36424 -0.35662 -0.34709 -0.34201 -0.32927 -0.32551 -0.31617 -0.30771 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0.35469 0.35805 0.35938 0.36562 0.37011 0.37231 0.37470 0.37608 0.38626 0.38994 0.39319 0.39925 0.40126 0.40636 0.41102 0.41150 0.41813 0.42893 0.43635 0.43948 0.44141 0.44562 0.45124 0.45688 0.46007 0.46376 0.46708 0.47121 0.47726 0.48127 0.49020 0.49615 0.50664 0.50809 0.51573 0.51704 0.52371 0.52871 0.53222 0.53567 0.54895 0.55150 0.56371 0.56711 0.57038 0.57559 0.58262 0.58703 0.59628 0.59757 0.60663 0.61436 0.62147 0.62244 0.63178 0.63704 0.64446 0.64842 0.66069 0.66236 0.66821 0.66970 0.67904 0.68779 0.69685 0.70157 0.70823 0.71528 0.71901 0.73367 0.73621 0.73673 0.74228 0.74412 0.75187 0.75936 0.76410 0.77143 0.77543 0.78098 0.78710 0.79184 0.79688 0.81136 0.81711 0.83811 0.84267 0.85433 0.86503 0.86732 0.88451 0.89230 0.89707 0.90340 0.90849 0.91629 0.92060 0.92692 0.93328 0.94198 0.94619 0.94924 0.95721 0.96939 0.97690 0.98085 0.99228 0.99563 0.99615 1.00358 1.00960 1.01679 1.02753 1.02851 1.03722 1.04119 1.04587 1.04909 1.06061 1.06253 1.06781 1.07975 1.09150 1.09545 1.09977 1.10289 1.11876 1.12836 1.13898 1.14548 1.15351 1.15634 1.16064 1.17207 1.17701 1.18667 1.18980 1.20345 1.21149 1.22317 1.23199 1.23694 1.24538 1.24976 1.26647 1.27156 1.28119 1.29376 1.29537 1.29884 1.31355 1.32665 1.34046 1.34180 1.34571 1.35964 1.36783 1.38071 1.39296 1.40760 1.41730 1.42802 1.43007 1.43971 1.45006 1.45865 1.46341 1.47680 1.49271 1.49928 1.50053 1.51847 1.52512 1.52591 1.53050 1.53880 1.54478 1.56078 1.56595 1.57096 1.57371 1.58690 1.59282 1.60203 1.60962 1.61124 1.62080 1.63346 1.64617 1.65378 1.66018 1.66680 1.67620 1.68457 1.69695 1.70197 1.70610 1.70950 1.71513 1.72707 1.73051 1.73811 1.74038 1.75144 1.76620 1.76804 1.77795 1.79178 1.80474 1.80958 1.82132 1.82885 1.83245 1.85042 1.86107 1.87118 1.89076 1.90237 1.90876 1.92050 1.93027 1.93482 1.93812 1.95196 1.96610 1.97455 1.98876 1.99172 1.99849 2.02141 2.02751 2.04387 2.05155 2.07887 2.08521 2.08961 2.10412 2.11041 2.11507 2.12430 2.12535 2.13555 2.14656 2.15854 2.18588 2.19294 2.19865 2.21157 2.22887 2.23509 2.25647 2.27653 2.28924 2.32353 2.33632 2.34392 2.36388 2.37299 2.38722 2.40232 2.43122 2.44676 2.44958 2.46724 2.49592 2.49982 2.51590 2.52010 2.52998 2.53731 2.53980 2.54953 2.54998 2.56637 2.57461 2.59924 2.61294 2.66672 2.67311 2.68438 2.69532 2.69886 2.70879 2.72070 2.74277 2.74623 2.74887 2.75330 2.75466 2.76938 2.77506 2.77869 2.79800 2.81173 2.81567 2.81819 2.82501 2.83316 2.83923 2.84581 2.84894 2.85224 2.85742 2.87571 2.87801 2.89050 2.89851 2.91169 2.92344 2.93118 2.93924 2.95255 2.96907 2.97436 2.98324 3.00506 3.01249 3.02783 3.03402 3.03750 3.04163 3.05525 3.07203 3.09660 3.11449 3.13217 3.13682 3.16819 3.19730 3.20898 3.21926 3.23511 3.25687 3.30650 3.32773 3.34568 3.36584 3.37902 3.39640 3.42012 3.44629 3.47156 3.48961 3.50549 3.51897 3.54724 3.57773 3.59231 3.60569 3.68643 3.68869 3.70321 3.70915 3.73855 3.75598 3.75661 3.76468 3.77029 3.78358 3.79173 3.79513 3.81324 3.81947 3.89379 3.89759 3.90201 3.90905 3.92816 3.94059 3.95538 3.96222 3.98119 3.99707 4.01458 4.01654 4.04397 4.07103 4.07603 4.11027 4.16125 4.18482 4.19416 4.28928 4.34769 4.38766 4.42759 4.44573 4.60465 4.68735 4.69253 4.74717 4.94023 4.94636 4.96477 4.99809 5.01697 5.03254 5.06637 5.07494 5.09245 5.11108 5.15724 5.19625 5.20133 5.26665 5.31084 5.31833 5.35916 5.39146 5.76053 5.82226 5.82801 6.32985 6.39287 6.40250 6.42637 6.45790 6.50701 6.51387 6.75761 6.77032 8.19548 17.38568 17.42284 17.54917 23.53175 23.65373 23.72179 23.84576 23.88761 23.89886 23.92001 23.92716 23.93331 23.96317 24.02823 24.10362 24.12209 35.54593 35.60075 35.63842 35.68830 35.73143 49.86874 49.92498 49.94408 49.97459 50.02794 66.76690 66.78051 66.82492 189.31196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.136191 -0.043748 0.026288 -0.105103 -0.193192 -0.292120 -0.342670 -0.230615 -0.241097 -0.687187 0.113663 -0.417575 -0.197053 -0.245331 -2.445185 1.187887 -0.046966 0.474451 -0.175231 0.239043 0.036958 -0.079157 0.403589 0.515054 -0.662303 -0.257038 -0.253020 0.479124 0.201051 0.196526 0.195732 0.412403 0.177586 0.188041 0.182321 0.181991 0.188669 0.188057 0.189964 -0.00000 -1.8448 -5.2835 7.4012 9.2788 -121.0204 -154.1637 -176.6556 -10.7418 30.5167 -1.5636 29.5928 -3.5504 -26.0424 -10.7418 30.5167 -1.5636 116.1214 -17.3078 76.5319 -43.5856 -173.0807 69.6688 -32.3556 -10.6725 32.3471 -22.6634 -7828.6614 -2009.7445 -1865.1376 -64.6278 363.2397 49.5113 12.3615 183.8718 -12.8863 -1631.5665 -1908.0464 -640.5654 -19.3033 98.6441 -43.2381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-05-09T00:00:00.000 0 Electronic spectrum flazasulfuron CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.6812611 RMSD=1.763e-10 PG=C01 [X(C13H12F3N5O5S1)] 0 -1.8205625733 1.3629909991 1.1539417572 0 -0.9058040414 0.7106049035 -1.7112336769 0 -0.4735721065 -1.3257382121 -1.0793258971 0 -1.6238500538 -0.9619313326 -2.8794105422 0 -2.2395896814 1.5358596651 2.5399405851 0 -1.6946588971 2.5478381807 0.3033328305 0 -0.8720730384 -1.2216917868 2.3161129451 0 5.5896447681 -1.4990593428 0.0405788765 0 3.0655699192 2.2186574785 -1.2481136614 0 -0.3102630249 0.6458120279 1.1096857274 0 -4.0983769319 0.0783032214 1.0387173422 0 1.253291044 -1.0369516194 1.5361379489 0 3.413445233 -1.2825474186 0.7990760311 0 2.1411276032 0.621407079 0.1425131084 0 -2.9676264154 0.1460619507 0.3657148671 0 -2.7121229276 -0.5687503909 -0.8145560817 0 -3.7245418557 -1.4225086109 -1.2565126161 0 -1.4317478456 -0.5280425266 -1.6179030442 0 -4.9155442623 -1.5082497992 -0.5483540249 0 -0.0358827083 -0.5769986933 1.6942075969 0 -5.0661472566 -0.7315833969 0.5916924692 0 2.3144819903 -0.5313612341 0.7847486822 0 4.4394603781 -0.810727942 0.0818992768 0 3.1817622994 1.0672454486 -0.5741102134 0 4.3852228981 0.3790068772 -0.6422506909 0 5.6934573398 -2.7328045549 0.7886176388 0 1.80258094 2.9265741835 -1.1921508659 0 0.4268658686 1.070248574 0.5189935463 0 -3.5797126621 -2.0110064487 -2.1526512338 0 -5.7116113901 -2.1623770574 -0.8786040685 0 -5.9810291476 -0.7548940358 1.1713246437 0 1.4185611139 -1.9379976684 1.9700586578 0 5.2242069928 0.7411000545 -1.2172831363 0 6.7054214079 -3.0862862869 0.6028154768 0 5.5476806844 -2.5493309641 1.8536642784 0 4.9671837971 -3.4624457051 0.4289127619 0 1.0048076108 2.3151100475 -1.6137824425 0 1.9549055458 3.8170448244 -1.7977607945 0 1.5645312093 3.2063269996 -0.1651611636 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8206,1.363,1.1539;-.9058,.7106,-1.7112;-.4736,-1.3257,-1.0793;-1.6239,-.9619,-2.8794;-2.2396,1.5359,2.5399;-1.6947,2.5478,.3033;-.8721,-1.2217,2.3161;5.5896,-1.4991,.0406;3.0656,2.2187,-1.2481;-.3103,.6458,1.1097;-4.0984,.0783,1.0387;1.2533,-1.037,1.5361;3.4134,-1.2825,.7991;2.1411,.6214,.1425;-2.9676,.1461,.3657;-2.7121,-.5687,-.8146;-3.7245,-1.4225,-1.2565;-1.4317,-.528,-1.6179;-4.9155,-1.5083,-.5484;-.0359,-.577,1.6942;-5.0661,-.7316,.5917;2.3145,-.5314,.7847;4.4395,-.8107,.0819;3.1818,1.0672,-.5741;4.3852,.379,-.6423;5.6935,-2.7328,.7886;1.8026,2.9266,-1.1922;.4269,1.0702,.519;-3.5797,-2.011,-2.1527;-5.7116,-2.1624,-.8786;-5.981,-.7549,1.1713;1.4186,-1.938,1.9701;5.2242,.7411,-1.2173;6.7054,-3.0863,.6028;5.5477,-2.5493,1.8537;4.9672,-3.4624,.4289;1.0048,2.3151,-1.6138;1.9549,3.817,-1.7978;1.5645,3.2063,-.1652; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 flazasulfuron CONF122 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1331 A 1169 A 1169 1712 1331 104 104 2956.0877551438 39 39 39 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 -0.0476556906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.077600 0.000000 3.745815 2.175506 0.000000 4.659602 2.162777 2.166979 0.000000 1.458239 4.531282 4.940309 5.998955 0.000000 1.463984 2.838344 4.290384 4.738497 2.514650 0.000000 2.988454 4.467038 3.420327 5.256054 3.086145 4.351699 0.000000 8.021352 7.081124 6.168211 7.800599 8.760962 8.337116 6.856295 0.000000 5.511472 4.273232 5.011662 5.896434 6.554410 5.017482 6.328092 4.674730 0.000000 1.672516 2.883826 2.950500 4.497026 2.561272 2.486858 2.293178 6.368075 4.407869 0.000000 2.617659 4.260817 4.426810 4.749431 2.798791 3.523812 3.705504 9.866211 7.818750 3.831046 0.000000 3.918466 4.273297 3.147397 5.270734 4.452774 4.802180 2.271489 4.610228 4.651387 2.336291 5.489223 0.000000 5.875342 5.378682 4.317310 6.245671 6.552162 6.403932 4.546512 2.314744 4.070680 4.204884 7.637854 2.295614 0.000000 4.155469 3.567650 3.481511 5.080752 5.076866 4.295376 4.147400 4.049573 2.310767 2.635400 6.326892 2.341068 2.382207 0.000000 1.848776 2.980526 3.236456 3.682964 2.681200 2.718983 3.172719 8.720036 6.580240 2.804429 1.317619 4.537131 6.553381 5.135673 0.000000 2.898532 2.388215 2.377865 2.366971 3.988147 3.463818 3.689608 8.397385 6.429568 3.308595 2.403123 4.633517 6.374629 5.087877 1.403310 0.000000 4.146617 3.564018 3.257233 2.694223 5.036872 4.724108 4.576086 9.404381 7.704789 4.640490 2.767719 5.720697 7.429394 6.367177 2.380117 1.396145 0.000000 3.377915 1.348916 1.358118 1.347800 4.711684 3.636112 4.033716 7.279656 5.282705 3.174178 3.812637 4.173296 5.466897 4.145569 2.597707 1.512079 2.487484 0.000000 4.552005 4.727962 4.477316 4.070324 5.095576 5.248935 4.963562 10.521688 8.836158 5.347681 2.388244 6.528534 8.440295 7.403334 2.714158 2.410101 1.388282 3.773802 0.000000 2.690823 3.743223 2.905972 4.856727 3.167927 3.801405 1.225402 5.935591 5.108029 1.382829 4.166887 1.377865 3.632757 2.929728 3.298914 3.668273 4.798733 3.594567 5.450450 0.000000 3.903484 4.969088 4.923116 4.893979 4.114170 4.712185 4.561150 10.697600 8.843847 4.978350 1.338778 6.396915 8.500003 7.346915 2.285851 2.746904 2.386031 4.258239 1.387659 5.151990 0.000000 4.563274 4.259419 3.446600 5.396472 5.300346 5.078035 3.602189 3.495271 3.501323 2.894928 6.446778 1.395111 1.331242 1.330937 5.341831 5.275029 6.436668 4.450504 7.416519 2.520598 7.385868 0.000000 6.712840 5.839660 5.074600 6.749515 7.493874 6.996886 5.776936 1.341056 3.582413 5.073236 8.637161 3.509653 1.337783 2.708693 7.474017 7.211611 8.295574 6.118850 9.402120 4.762653 9.519597 2.255566 0.000000 5.300649 4.257751 4.398077 5.703146 6.269607 5.171223 5.479617 3.572347 1.339228 3.899617 7.521944 3.549619 2.731455 1.339866 6.288627 6.121452 7.373031 4.991886 8.497071 4.266385 8.521907 2.270290 2.353495 0.000000 6.535006 5.408109 5.167696 6.550722 7.439946 6.524026 6.241259 2.333243 2.343687 5.018770 8.653759 4.069314 2.404691 2.389681 7.425271 7.162419 8.330130 5.967561 9.490776 5.091086 9.596063 2.674521 1.393845 1.388032 0.000000 8.565600 7.852170 6.595552 8.374569 9.177247 9.094226 6.908176 1.446536 5.964146 6.896578 10.190432 4.811422 2.702186 4.928208 9.136799 8.826499 9.726158 7.837147 10.762804 6.188128 10.945901 4.032845 2.401320 4.754579 3.666365 0.000000 4.590873 3.537699 4.824496 5.450482 5.674657 3.822381 6.055559 5.953798 1.448937 3.868390 6.921757 4.843017 4.927126 2.685095 5.736992 5.722100 7.033331 4.751476 8.075602 4.897554 7.983961 4.015905 4.748027 2.396084 3.669132 7.147792 0.000000 2.353676 2.622836 3.017643 4.459186 3.378018 2.594349 3.189024 5.786580 3.377021 1.035578 4.661748 2.481502 3.812316 1.811599 3.521391 3.783903 5.157562 3.251970 6.027373 2.075738 5.781442 2.489754 4.453093 2.963839 4.182690 6.501761 2.875161 0.000000 5.041034 3.840808 3.357042 2.335409 6.032960 5.510749 5.284334 9.441899 7.928936 5.328304 3.849553 6.157424 7.625458 6.702641 3.371908 2.150189 1.081836 2.664374 2.147319 5.423415 3.373104 6.749755 8.410768 7.595062 8.451844 9.755190 7.366909 5.717035 0.000000 5.630251 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4.022146 7.295958 1.090705 2.514991 7.591701 9.070515 8.626294 5.571763 4.536246 8.161833 7.284829 7.510226 1.790548 1.786267 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9522,1.0611,-1.2835;.9911,.992,1.6394;.4458,-1.0981,1.3811;1.6083,-.4775,3.1013;2.3855,.9556,-2.6719;1.8909,2.3859,-.6636;.8622,-1.6352,-1.9711;-5.6132,-1.136,.2264;-2.8861,2.6084,.8551;.4033,.4487,-1.1311;4.1526,-.3055,-.9054;-1.2521,-1.1944,-1.2673;-3.4254,-1.1818,-.5282;-2.0491,.7363,-.2099;3.0251,-.054,-.2718;2.7249,-.5271,1.0148;3.6853,-1.341,1.6183;1.4459,-.2702,1.7795;4.8721,-1.6199,.9542;.0618,-.8429,-1.4881;5.0709,-1.073,-.3055;-2.2855,-.5026,-.6349;-4.4255,-.5314,.0771;-3.0652,1.3619,.3994;-4.3062,.7652,.5743;-5.7844,-2.4775,-.287;-1.5846,3.2233,.6894;-.3106,1.0136,-.6375;3.5039,-1.7479,2.6042;5.6283,-2.2462,1.4086;5.9852,-1.2519,-.8585;-1.4669,-2.1487,-1.533;-5.1253,1.2717,1.0624;-6.8156,-2.7347,-.0544;-5.6245,-2.499,-1.3655;-5.1023,-3.1687,.2091;-.8245,2.6554,1.226;-1.6881,4.216,1.1214;-1.3272,3.2981,-.3678; 0.3294974 0.1129474 0.1111672 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= 1169 RedAO= T EigKep= 1.14D-06 NBF= 1169 NBsUse= 1168 1.00D-06 EigRej= 8.58D-07 NBFU= 1168 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= 1291 1291 1291 1291 1291 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.68515037480 -1850.82989701418 -0.144746639379 -1850.82635118730 0.003545826883 -1850.83285752494 -0.006506337639 -1850.83300505472 -0.000147529787 -1850.83302281157 -0.000017756849 -1850.83302485268 -0.000002041112 -1850.83302504052 -0.000000187834 -1850.83302507000 -0.000000029486 -1850.83302507164 -0.000000001634 -1850.83302507187 -0.000000000232 -1850.83302507182 0.000000000049 -1850.83302507171 0.000000000107 -1850.83302507 13 1.844311282451e+03 -1.026768113671e+04 3.616484364143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243145997 LenY= 4241373105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.45338 3.46818 3.48429 3.48752 3.49830 3.50746 3.51211 3.52409 3.52767 3.53946 3.54785 3.54900 3.55361 3.56081 3.57395 3.57691 3.57864 3.58229 3.58818 3.59012 3.59962 3.60787 3.61080 3.61857 3.62465 3.63171 3.63831 3.64934 3.65764 3.67283 3.68026 3.68594 3.69153 3.70130 3.70513 3.71433 3.71459 3.72217 3.72650 3.73858 3.74711 3.76148 3.76568 3.77786 3.79456 3.80555 3.81084 3.82289 3.83076 3.83284 3.84308 3.85335 3.85906 3.87379 3.89169 3.91760 3.92180 3.93021 3.93516 3.94575 3.95942 3.96784 3.97642 4.00887 4.02263 4.03355 4.04887 4.06970 4.08228 4.08699 4.08978 4.10687 4.11132 4.13481 4.16218 4.17193 4.17338 4.18087 4.18361 4.19563 4.21114 4.22252 4.22858 4.23333 4.23748 4.24553 4.25066 4.25418 4.26393 4.27251 4.27912 4.28470 4.29730 4.31282 4.32953 4.33913 4.34669 4.35186 4.35338 4.36393 4.36494 4.36868 4.39630 4.40698 4.41296 4.42816 4.43634 4.43860 4.46184 4.47167 4.47616 4.48410 4.49315 4.49769 4.50208 4.51263 4.51814 4.53221 4.54802 4.55421 4.55751 4.57889 4.58985 4.60369 4.60992 4.62405 4.63710 4.64561 4.65537 4.66791 4.67870 4.68752 4.69817 4.70898 4.71148 4.72573 4.73346 4.74419 4.75462 4.76476 4.77071 4.77930 4.80834 4.80950 4.82088 4.82753 4.84406 4.85511 4.86338 4.88342 4.90083 4.93785 4.94709 4.94933 4.96046 4.96706 4.98548 4.99795 5.01158 5.02273 5.02975 5.03388 5.03949 5.06171 5.07977 5.08858 5.09816 5.11312 5.12235 5.14371 5.15434 5.16321 5.18055 5.19217 5.19561 5.20785 5.22368 5.22594 5.23126 5.24540 5.25296 5.26244 5.27829 5.28108 5.28696 5.31455 5.32908 5.33919 5.34939 5.35702 5.38921 5.39389 5.40677 5.42464 5.43160 5.46286 5.46725 5.48751 5.51629 5.52622 5.54277 5.56024 5.60980 5.62828 5.64985 5.66145 5.67228 5.67853 5.68206 5.69215 5.71557 5.72342 5.75325 5.77269 5.79991 5.82367 5.83856 5.84945 5.85227 5.85634 5.89638 5.90290 5.93199 5.93860 5.94070 5.95666 5.98058 5.99226 6.01965 6.07460 6.11513 6.13490 6.18456 6.26165 6.28787 6.34200 6.35377 6.38286 6.43655 6.47509 6.51257 6.53885 6.54435 6.55320 6.55688 6.57940 6.58394 6.59152 6.59683 6.61220 6.61903 6.62922 6.63298 6.65589 6.67856 6.70904 6.71580 6.74974 6.76622 6.78947 6.83326 6.83502 6.85579 6.87242 6.88129 6.88210 6.89578 6.91392 6.93780 7.01346 7.03624 7.05356 7.07385 7.10973 7.14305 7.14747 7.17514 7.17861 7.20674 7.24762 7.26722 7.27263 7.27911 7.29626 7.30065 7.31851 7.32372 7.33820 7.34558 7.34958 7.35395 7.35712 7.36788 7.39152 7.40354 7.41192 7.43185 7.45237 7.45603 7.47807 7.48364 7.50201 7.53582 7.54231 7.54343 7.56510 7.60898 7.63783 7.66071 7.68775 7.70106 7.71555 7.74941 7.84430 7.85121 7.88117 7.89410 7.93100 7.94657 7.94927 7.95485 7.97129 7.98830 8.01640 8.02935 8.10661 8.11123 8.12643 8.14446 8.14603 8.15380 8.18547 8.28399 8.28863 8.35935 8.36346 8.42956 8.48167 8.54484 8.61757 8.71132 8.98156 9.09955 9.15056 9.18559 10.31395 10.33495 10.37239 10.39421 10.44904 10.48210 10.49477 10.56098 10.58554 10.66822 10.69404 10.71480 10.71737 10.73035 10.77147 10.95085 11.00513 11.09983 11.14534 11.17063 11.28519 11.46290 11.48039 11.51628 11.70786 14.33936 14.35561 14.37432 14.37539 14.40501 14.41426 14.41800 14.43840 14.45439 14.46841 14.47970 14.48230 14.49158 14.50930 14.52403 14.53687 14.65296 14.66999 14.78052 14.85950 15.00488 15.02454 15.07414 15.10524 15.10655 17.89662 17.99940 18.21855 19.30966 19.32584 19.33762 19.36167 19.37266 19.38304 19.40685 19.41034 19.41885 19.46446 19.47150 19.49331 19.64146 19.85366 19.88051 24.22455 24.30120 24.30339 24.43575 24.61671 24.88134 25.17096 25.17826 25.22816 25.23356 25.36587 25.60125 25.66537 35.96604 36.15614 36.31559 36.32800 36.40735 50.06073 50.18653 50.26008 50.27044 50.47156 66.99517 67.05161 67.07080 190.22417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.922145 -0.453914 -0.446472 -0.544548 -0.555680 -0.574759 -0.829378 -0.692032 -0.736512 -0.501682 -1.058913 -0.998635 -1.102742 -1.056297 -0.223046 0.739418 -0.029905 1.539739 -0.155663 1.284524 0.183861 1.487379 0.923585 1.014936 -0.355685 -0.109425 -0.197646 0.452328 0.170884 0.172084 0.175369 0.281514 0.163974 0.162004 0.178937 0.178088 0.232365 0.163846 0.195949 -0.00000 -2.1845 -4.9647 7.3372 9.1244 -120.3875 -153.0219 -175.0454 -10.6156 29.5773 -1.4150 29.0974 -3.5370 -25.5605 -10.6156 29.5773 -1.4150 103.7061 -13.0027 74.1205 -42.9719 -167.3496 69.4753 -30.7929 -9.6656 32.5636 -22.2193 -7793.3706 -2000.6227 -1843.1324 -60.2288 344.4537 46.0447 11.6899 175.4376 -14.6530 -1630.8552 -1896.6653 -637.8691 -19.3389 94.2344 -41.6643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-05-09T00:00:00.000 0 Single Point flazasulfuronCONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.8330251 RMSD=1.077e-09 Dipole=0.7094381,-2.4899083,-2.486724 Quadrupole=23.0398002,-4.0523997,-18.9874005,10.2752803,19.8931206,-3.1268112 PG=C01 [X(C13H12F3N5O5S1)] 0 -1.8205625733 1.3629909991 1.1539417572 0 -0.9058040414 0.7106049035 -1.7112336769 0 -0.4735721065 -1.3257382121 -1.0793258971 0 -1.6238500538 -0.9619313326 -2.8794105422 0 -2.2395896814 1.5358596651 2.5399405851 0 -1.6946588971 2.5478381807 0.3033328305 0 -0.8720730384 -1.2216917868 2.3161129451 0 5.5896447681 -1.4990593428 0.0405788765 0 3.0655699192 2.2186574785 -1.2481136614 0 -0.3102630249 0.6458120279 1.1096857274 0 -4.0983769319 0.0783032214 1.0387173422 0 1.253291044 -1.0369516194 1.5361379489 0 3.413445233 -1.2825474186 0.7990760311 0 2.1411276032 0.621407079 0.1425131084 0 -2.9676264154 0.1460619507 0.3657148671 0 -2.7121229276 -0.5687503909 -0.8145560817 0 -3.7245418557 -1.4225086109 -1.2565126161 0 -1.4317478456 -0.5280425266 -1.6179030442 0 -4.9155442623 -1.5082497992 -0.5483540249 0 -0.0358827083 -0.5769986933 1.6942075969 0 -5.0661472566 -0.7315833969 0.5916924692 0 2.3144819903 -0.5313612341 0.7847486822 0 4.4394603781 -0.810727942 0.0818992768 0 3.1817622994 1.0672454486 -0.5741102134 0 4.3852228981 0.3790068772 -0.6422506909 0 5.6934573398 -2.7328045549 0.7886176388 0 1.80258094 2.9265741835 -1.1921508659 0 0.4268658686 1.070248574 0.5189935463 0 -3.5797126621 -2.0110064487 -2.1526512338 0 -5.7116113901 -2.1623770574 -0.8786040685 0 -5.9810291476 -0.7548940358 1.1713246437 0 1.4185611139 -1.9379976684 1.9700586578 0 5.2242069928 0.7411000545 -1.2172831363 0 6.7054214079 -3.0862862869 0.6028154768 0 5.5476806844 -2.5493309641 1.8536642784 0 4.9671837971 -3.4624457051 0.4289127619 0 1.0048076108 2.3151100475 -1.6137824425 0 1.9549055458 3.8170448244 -1.7977607945 0 1.5645312093 3.2063269996 -0.1651611636