Gaussian 16 GINC-BELVIS10 APULGAR Optimization flupyrsulfuron_methyl_Na CONF8octanol EM64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 119 119 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H14F3N5O7S)] C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 451.2500095999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7156,.75,1.1983;1.0642,-1.6994,-2.1792;1.093,-3.2994,-.7441;.1966,-3.606,-2.6783;-2.8262,1.6322,.9178;-1.3635,.403,2.559;-4.2267,-.6174,1.9878;-5.5123,-.6802,.1519;-1.1191,1.6203,-1.5601;5.6556,1.9545,-1.3601;3.4897,1.1481,2.666;-.8695,-1.2187,-.3234;-.322,1.3602,.5546;1.1051,1.8086,-1.2206;3.3762,1.8875,-1.2918;2.2837,1.4701,.7544;-1.9604,-.7532,.2249;-3.2245,-1.2967,.0233;-.9618,-2.2528,-1.141;-3.3122,-2.3595,-.8619;-2.1645,-2.8537,-1.4611;-4.4561,-.8151,.7089;.3576,-2.7199,-1.6964;-.1834,1.5985,-.7934;2.3032,1.7167,-.5443;4.5427,1.8013,-.6681;3.4598,1.3898,1.3695;4.6578,1.5527,.6952;-5.2797,-.0523,2.774;5.5689,2.1866,-2.7635;2.2594,.9785,3.3658;-4.271,-2.811,-1.0775;-2.2286,-3.6806,-2.1528;1.1891,1.9893,-2.2128;5.6143,1.4874,1.193;-6.1437,-.7152,2.8072;-4.8729,.0633,3.7741;-5.5787,.9219,2.3878;6.596,2.2647,-3.1104;5.0433,3.1147,-2.9886;5.0781,1.3613,-3.2796;1.7026,.1149,2.9995;2.5329,.8027,4.4028;1.6378,1.8731,3.3129;.55,1.257,1.0969; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3281649/Gau-6945.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3281649/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flupyrsulfuron_methyl_Na CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 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 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 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 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 -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 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4458 1.4477 1.6519 1.8074 1.3317 1.3355 1.3324 1.3143 1.4305 1.2016 1.21 1.3194 1.4251 1.3193 1.4256 1.3066 1.3216 1.3759 1.0321 1.3736 1.379 1.012 1.3188 1.3255 1.322 1.3296 1.3907 1.386 1.4896 1.3821 1.5058 1.3858 1.0815 1.0799 1.3906 1.3843 1.0802 1.0895 1.0858 1.0897 1.0869 1.0901 1.0902 1.0909 1.0868 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 121.0206 110.3035 107.3963 104.4549 109.8658 102.2189 117.7607 118.9521 118.9886 118.6888 122.0575 118.1024 116.5501 130.7118 114.216 114.8746 116.1602 116.9127 114.1531 121.7489 123.9751 116.7319 123.952 119.3116 122.9775 114.1871 122.8353 119.8176 120.2341 119.9445 117.7424 122.1986 120.0591 125.9839 110.6183 123.3496 107.3891 107.8548 111.1569 107.661 110.735 111.8533 123.0893 121.7101 115.2002 114.8516 118.7804 126.3678 119.2083 117.7157 123.076 119.062 118.7245 122.2135 115.2686 122.4044 122.3266 111.1035 105.8115 111.1225 109.5007 109.7056 109.5134 105.5782 111.803 111.7327 109.1815 109.1895 109.2503 111.7095 105.6864 111.7507 108.7105 110.0091 108.8068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -59.5795 141.6218 168.9049 10.1062 54.3929 -104.4058 138.7809 -37.3405 -87.7924 96.0862 22.6832 -153.4382 -7.2871 175.1797 63.5302 -177.7073 -58.9193 -1.0091 178.8918 -179.2247 62.1619 -60.6392 0.1033 -179.9554 62.4584 -179.4784 -61.2778 -174.6898 1.3328 1.0675 -179.0166 14.0921 -165.6788 173.1994 -6.5715 -173.8794 5.8949 0.6696 -179.5561 174.9684 -4.8862 0.4481 -179.4065 -179.8519 -0.0102 179.5952 -0.3 -179.9669 0.1969 179.8593 -0.0798 172.8577 -7.9212 -2.874 176.3471 2.0601 -178.6487 -177.199 2.0923 -44.3548 138.0347 134.8474 -42.7631 -1.7285 178.2161 178.3629 -1.6925 -48.8087 70.477 -169.4345 131.1073 -109.607 10.4815 0.0517 -179.8941 -179.2416 0.8126 -179.5032 0.2817 0.3935 -179.8215 179.8687 0.0836 -0.192 -179.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 805 A 774 A 1242 805 3614.0819257141 45 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= 774 RedAO= T EigKep= 1.03D-06 NBF= 774 NBsUse= 773 1.00D-06 EigRej= 8.47D-07 NBFU= 773 Berny optimization. local minimum Step number 35 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00240 0.00657 0.00798 0.01163 0.01220 0.01384 0.01508 0.01652 0.01688 0.01850 0.01938 0.02063 0.02104 0.02247 0.02251 0.02305 0.02332 0.02437 0.02474 0.02499 0.02558 0.02670 0.02704 0.02738 0.02779 0.02830 0.03331 0.03567 0.05318 0.06762 0.06848 0.10125 0.10184 0.10275 0.10372 0.10767 0.10782 0.10796 0.11447 0.12009 0.12662 0.13801 0.14350 0.15103 0.15812 0.15937 0.15981 0.15998 0.16001 0.16004 0.16020 0.16023 0.16050 0.16066 0.16087 0.16134 0.18602 0.21829 0.22592 0.23074 0.23424 0.23657 0.23840 0.24268 0.24594 0.24831 0.24850 0.24998 0.25006 0.25017 0.25051 0.25093 0.25198 0.25308 0.25369 0.25583 0.26533 0.27629 0.29381 0.31688 0.32824 0.33130 0.34708 0.34755 0.34789 0.34805 0.34850 0.34923 0.35000 0.35181 0.35217 0.35308 0.35824 0.35973 0.36187 0.38253 0.40992 0.41348 0.41879 0.42192 0.44494 0.45520 0.45653 0.46583 0.47021 0.47669 0.47864 0.48829 0.49620 0.50416 0.55956 0.56675 0.57095 0.58480 0.59323 0.59551 0.60260 0.60998 0.62040 0.62330 0.63648 0.66529 0.73591 0.89131 0.95523 0.99901 1.03282 1.22953 -1.75351560e-07 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 R41 R42 R43 R44 R45 R46 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75351 2.76332 3.16789 3.48563 2.55840 2.54933 2.54699 2.50857 2.74257 2.28815 2.30399 2.52745 2.73117 2.52399 2.73569 2.48430 2.51613 2.63390 1.96096 2.61169 2.63493 1.91617 2.51351 2.52748 2.51493 2.53148 2.64595 2.63431 2.82987 2.62244 2.86437 2.62988 2.04671 2.04339 2.63573 2.62504 2.04092 2.06088 2.05455 2.06070 2.05697 2.06231 2.06219 2.06206 2.05642 2.06187 2.10197 1.92257 1.89593 1.81426 1.91072 1.79285 2.04333 2.07152 2.06565 2.06302 2.13138 1.99710 1.99303 2.28271 1.98108 2.00648 2.01703 2.03496 1.96786 2.14699 2.16758 2.03513 2.17640 2.07165 2.15359 1.99472 2.13426 2.09356 2.08337 2.10620 2.05260 2.11691 2.11367 2.19099 1.94052 2.15126 1.86632 1.87150 1.93965 1.87756 1.94928 1.95507 2.15897 2.11736 2.00668 2.00447 2.06601 2.21263 2.08255 2.04888 2.15174 2.07774 2.07144 2.13401 2.01581 2.13321 2.13415 1.91806 1.83360 1.91332 1.93487 1.92810 1.93372 1.82967 1.93147 1.93179 1.92409 1.92462 1.92059 1.92957 1.83018 1.93173 1.92242 1.92682 1.92108 -1.04625 2.71078 2.96229 0.43614 0.97093 -1.55522 2.40662 -0.69476 -1.54950 1.63231 0.37032 -2.73106 -0.12324 3.04860 1.11470 -3.08615 -1.00758 -0.00214 3.13425 -3.13619 1.07280 -1.06121 0.03656 -3.10392 1.04619 3.11774 -1.09439 -3.08994 0.01089 0.02327 3.12811 0.40898 -2.75258 2.93643 -0.22513 -2.90982 0.25122 0.04822 -3.07392 3.01761 -0.11163 0.06171 -3.06753 -3.11978 0.00825 -3.14080 0.00631 3.10629 -0.02131 -3.12025 0.02018 3.05699 -0.08342 -0.03977 3.10301 0.03544 -3.11678 -3.10727 0.02370 -0.74657 2.42446 2.39623 -0.71592 -0.02561 3.11695 -3.12758 0.01498 -1.22917 0.85341 2.96095 1.87612 -2.32448 -0.21694 -0.00557 3.13506 -3.13639 0.00424 3.14064 -0.00698 -0.00638 3.12920 3.13286 -0.00270 -0.00757 3.14005 -0.00005 -0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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-0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00007 -0.00003 0.00015 0.00016 0.00014 0.00015 0.00015 0.00016 0.00005 0.00007 -0.00013 -0.00012 -0.00012 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00004 -0.00006 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00007 -0.00002 -0.00006 0.00001 0.00001 0.00005 0.00004 -0.00012 -0.00010 -0.00016 -0.00014 -0.00002 -0.00000 -0.00002 -0.00000 -0.00014 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 2.75352 2.76331 3.16789 3.48560 2.55841 2.54933 2.54700 2.50859 2.74256 2.28815 2.30399 2.52745 2.73117 2.52399 2.73569 2.48430 2.51613 2.63391 1.96097 2.61169 2.63494 1.91617 2.51351 2.52749 2.51494 2.53149 2.64595 2.63431 2.82986 2.62244 2.86437 2.62988 2.04671 2.04339 2.63573 2.62504 2.04092 2.06088 2.05455 2.06070 2.05697 2.06231 2.06219 2.06206 2.05642 2.06187 2.10196 1.92257 1.89592 1.81427 1.91073 1.79285 2.04333 2.07152 2.06567 2.06301 2.13136 1.99711 1.99302 2.28270 1.98108 2.00649 2.01702 2.03496 1.96786 2.14698 2.16758 2.03514 2.17639 2.07165 2.15359 1.99473 2.13425 2.09356 2.08337 2.10620 2.05260 2.11691 2.11367 2.19099 1.94051 2.15127 1.86632 1.87150 1.93965 1.87756 1.94929 1.95507 2.15898 2.11736 2.00667 2.00447 2.06602 2.21263 2.08255 2.04888 2.15174 2.07774 2.07143 2.13401 2.01581 2.13321 2.13415 1.91806 1.83360 1.91332 1.93487 1.92810 1.93372 1.82967 1.93148 1.93179 1.92408 1.92461 1.92059 1.92958 1.83018 1.93173 1.92242 1.92682 1.92108 -1.04631 2.71077 2.96223 0.43613 0.97086 -1.55525 2.40677 -0.69460 -1.54936 1.63246 0.37047 -2.73090 -0.12319 3.04867 1.11457 -3.08627 -1.00770 -0.00216 3.13424 -3.13617 1.07283 -1.06118 0.03657 -3.10391 1.04617 3.11772 -1.09440 -3.08992 0.01089 0.02329 3.12812 0.40901 -2.75254 2.93642 -0.22513 -2.90978 0.25125 0.04820 -3.07396 3.01755 -0.11169 0.06171 -3.06753 -3.11978 0.00825 -3.14081 0.00631 3.10629 -0.02131 -3.12025 0.02018 3.05696 -0.08349 -0.03979 3.10295 0.03545 -3.11678 -3.10722 0.02374 -0.74669 2.42436 2.39607 -0.71606 -0.02563 3.11694 -3.12760 0.01498 -1.22932 0.85327 2.96082 1.87598 -2.32462 -0.21707 -0.00556 3.13505 -3.13638 0.00423 3.14064 -0.00697 -0.00638 3.12919 3.13287 -0.00270 -0.00757 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.001090 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.548105e-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 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4571 1.4623 1.6764 1.8445 1.3538 1.349 1.3478 1.3275 1.4513 1.2108 1.2192 1.3375 1.4453 1.3356 1.4477 1.3146 1.3315 1.3938 1.0377 1.382 1.3943 1.014 1.3301 1.3375 1.3308 1.3396 1.4002 1.394 1.4975 1.3877 1.5158 1.3917 1.0831 1.0813 1.3948 1.3891 1.08 1.0906 1.0872 1.0905 1.0885 1.0913 1.0913 1.0912 1.0882 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.4341 110.1549 108.629 103.9494 109.4764 102.7226 117.0743 118.6892 118.3532 118.2021 122.1192 114.4252 114.1923 130.7898 113.5078 114.9631 115.567 116.5946 112.7499 123.0135 124.1933 116.6046 124.6988 118.6966 123.3917 114.2891 122.2844 119.9523 119.3684 120.6764 117.6054 121.2903 121.1044 125.5347 111.1836 123.258 106.9322 107.2292 111.134 107.5763 111.6853 112.0172 123.7001 121.3158 114.9741 114.8477 118.3738 126.7741 119.3215 117.3923 123.2856 119.0455 118.6846 122.2699 115.4971 122.2241 122.2778 109.8965 105.0574 109.6251 110.86 110.4723 110.7942 104.8321 110.6652 110.6835 110.242 110.2723 110.0418 110.5564 104.8617 110.6797 110.1464 110.3989 110.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538094464 PCM SMD-Coulomb. 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11.911120 10.234192 5.554050 4.497703 14.374310 13.640308 13.563564 0.000000 8.338314 6.192617 6.869175 8.085355 9.054284 8.904543 11.208332 11.769165 6.573907 2.095966 6.210649 7.630937 6.706704 4.555739 2.687714 4.951706 8.566564 9.815410 8.033039 10.120896 9.297682 10.982860 7.208278 5.925689 3.948996 2.718059 4.959124 4.025097 12.363239 1.091327 7.299752 11.130921 9.749181 4.163873 4.524637 13.257000 12.476289 12.291438 1.788249 0.000000 8.196606 4.972322 5.745877 6.700296 9.029934 8.812382 10.855870 11.261483 6.454531 2.096143 6.199350 6.939412 6.702932 4.536861 2.680674 4.948397 8.038683 9.192906 7.066538 9.269343 8.275745 10.497406 6.018141 5.867522 3.941682 2.713828 4.951697 4.018384 12.126250 1.091265 7.276986 10.242066 8.571398 4.112047 4.515580 12.925092 12.330069 12.143483 1.788528 1.788332 0.000000 3.793205 5.387527 3.922389 5.931013 5.204641 3.063403 5.770622 7.428978 5.522240 6.164416 2.096612 3.754826 3.440446 4.561204 4.921585 2.666805 4.167222 5.361236 4.659278 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7864,-1.5192,-.2899;-1.077,2.9207,-.4676;-1.0823,2.2498,1.598;-.2218,4.1813,1.0848;2.661,-1.9242,-1.3827;1.788,-2.2572,.9725;4.631,-.9869,.5321;5.5124,.551,-.866;.4254,-.368,-2.7384;-5.9661,.0433,-.3581;-2.8052,-1.9769,2.4334;.9332,.9253,.2598;.1851,-1.5664,-.7837;-1.648,-.5621,-1.8374;-3.8077,-.2665,-1.1163;-2.2141,-1.3147,.3055;2.0552,.2744,.046;3.3203,.8739,.0215;.9963,2.241,.4543;3.3592,2.257,.1919;2.181,2.9628,.4165;4.6092,.1371,-.1739;-.349,2.904,.6738;-.2859,-.7963,-1.8456;-2.5955,-.7323,-.8287;-4.7214,-.3989,-.1485;-3.1419,-1.4225,1.2658;-4.4456,-.9759,1.091;5.7735,-1.8622,.3453;-6.2805,.6546,-1.6294;-1.433,-2.3965,2.625;4.3125,2.7698,.1575;2.1902,4.0348,.5571;-1.9758,-.0535,-2.6511;-5.194,-1.064,1.8645;6.6834,-1.3608,.677;5.5653,-2.7337,.9611;5.8532,-2.1411,-.7059;-7.3307,.9306,-1.5538;-6.1345,-.0559,-2.4449;-5.667,1.5422,-1.7925;-.7552,-1.5472,2.5257;-1.3995,-2.7862,3.6405;-1.1671,-3.1805,1.9142;-.4981,-1.6909,-.0127; 0.2269828 0.0937504 0.0809867 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= 780 780 780 780 780 MxSgAt= 45 MxSgA2= 45. 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= 774 RedAO= T EigKep= 1.32D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.77D-07 NBFU= 772 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= 779 779 779 779 779 MxSgAt= 45 MxSgA2= 45. 1 -1.00259638e+00 1.12443467e+00 1.34624340e+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 40 41 42 43 44 45 16 9 9 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 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 1 1 0.002882897 -0.002754373 -0.005725809 0.009442415 0.011309778 -0.006437227 0.010042422 -0.007370023 0.011203582 -0.001104557 -0.010138004 -0.010943845 -0.011298084 0.010438899 -0.000273822 0.003912434 -0.001822074 0.017157121 0.006119305 -0.000525935 0.009222851 -0.015035060 0.002617827 -0.006678572 -0.012823419 0.000602522 -0.013476577 0.014146283 0.000447932 -0.000069909 0.008244634 -0.001779283 0.010599736 0.009928715 0.003779362 0.002719871 0.002977114 0.005038574 0.004826115 -0.002500066 0.001529933 -0.005861609 -0.000497462 0.002466162 -0.012502905 -0.009072227 -0.001091435 0.005530328 -0.003599671 -0.002458602 -0.000855263 -0.002983084 -0.000532368 0.000734501 -0.002659214 -0.002455331 -0.001721954 -0.003598110 -0.003327967 -0.002088994 -0.002036923 -0.004504320 -0.003558673 0.007391304 -0.004725701 -0.005078997 -0.010956333 0.002920814 0.002474356 0.007280661 0.001410731 0.003979420 0.000441812 -0.000046040 0.001183453 -0.002642177 -0.001672346 0.008739735 0.004907973 0.001115699 -0.006424792 0.004549656 -0.000164602 0.002029380 -0.008232736 0.004556828 0.008770392 0.001596268 0.002114963 -0.012379441 -0.009933367 -0.002206401 0.008375764 -0.001677182 0.000529893 0.000616527 0.001782460 -0.000834439 -0.000960858 -0.000942128 0.000145997 -0.001533059 -0.000114217 -0.000008058 -0.000162044 -0.000376616 -0.001818956 -0.001739477 0.001822646 -0.000261871 0.000982759 0.001017953 0.000486593 -0.002727286 0.001960765 -0.000045234 0.000640999 -0.001288705 0.001242180 0.001524675 -0.001191661 -0.001659161 0.000977143 0.000208574 -0.000442981 -0.002111721 0.001827275 -0.000115237 0.001249689 0.000023034 0.001265764 -0.001752405 0.002056397 -0.001259707 0.001526842 0.017157121 0.005548271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2078.63547105007 -2078.63547535929 -0.000004309228 -2078.63547532898 0.000000030312 -2078.63547541708 -0.000000088100 -2078.63547541904 -0.000000001962 -2078.63547541976 -0.000000000712 -2078.63547541993 -0.000000000175 -2078.63547541959 0.000000000341 -2078.63547541987 -0.000000000276 -2078.63547542 9 2.072131049501e+03 -1.214438008783e+04 4.366376699919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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) PT524371.300S 2022-03-19T01:13:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 1.008829 -0.074782 -0.068935 -0.134439 -0.190667 -0.176135 -0.049621 -0.296906 -0.332339 -0.204243 -0.225086 0.447952 -0.520152 -0.376963 -0.174820 -0.262444 -1.498082 1.701908 -1.177875 -1.459941 0.486631 0.011287 0.932391 0.085052 -0.109775 0.382082 0.511590 -0.588189 -0.236804 -0.257114 -0.266722 0.197963 0.193614 0.397801 0.169236 0.181902 0.184467 0.190830 0.182213 0.176905 0.177447 0.186184 0.183159 0.186949 0.505642 -0.00000 -89.09991 -24.73396 -24.73067 -24.72944 -19.19147 -19.17828 -19.17640 -19.14816 -19.14811 -19.13902 -19.12376 -14.37603 -14.37276 -14.36767 -14.33257 -14.32645 -10.45076 -10.34321 -10.33440 -10.31060 -10.29627 -10.29399 -10.28439 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0.03929 0.04046 0.04422 0.04610 0.04764 0.05197 0.05398 0.05716 0.05963 0.06419 0.06699 0.06922 0.07392 0.07618 0.07827 0.08209 0.08577 0.08673 0.09178 0.09767 0.09862 0.10179 0.10498 0.10645 0.11028 0.11418 0.11639 0.11776 0.12061 0.12162 0.12704 0.13100 0.13359 0.13539 0.14092 0.14267 0.14451 0.14882 0.15001 0.15173 0.15359 0.15752 0.15872 0.16007 0.16386 0.16447 0.16685 0.16752 0.17277 0.17656 0.18037 0.18468 0.18660 0.18793 0.18962 0.19184 0.19311 0.19504 0.19727 0.20063 0.20308 0.20639 0.20905 0.21122 0.21523 0.21958 0.22001 0.22173 0.22528 0.22813 0.23063 0.23400 0.23797 0.24123 0.24336 0.24548 0.24727 0.25164 0.25396 0.25561 0.25780 0.25984 0.26191 0.26594 0.26840 0.27288 0.27305 0.27344 0.27736 0.28127 0.28260 0.28436 0.28754 0.29079 0.29472 0.29662 0.29932 0.29983 0.30477 0.30698 0.31259 0.31450 0.31544 0.31951 0.32120 0.32223 0.32350 0.32820 0.33121 0.33554 0.33881 0.34018 0.34156 0.34363 0.34636 0.34850 0.35159 0.35344 0.35648 0.36210 0.36255 0.36459 0.36865 0.37103 0.37229 0.37926 0.38156 0.38480 0.39079 0.39348 0.39649 0.40116 0.40587 0.40774 0.40965 0.41818 0.42307 0.42710 0.42830 0.43166 0.43617 0.43842 0.44331 0.44396 0.44558 0.45307 0.45753 0.46083 0.46471 0.47517 0.47824 0.48107 0.48461 0.48804 0.49263 0.49476 0.49722 0.50445 0.50904 0.51381 0.51553 0.52189 0.53040 0.53478 0.53676 0.54099 0.55278 0.56116 0.57004 0.57084 0.58004 0.58196 0.58628 0.59023 0.59784 0.60039 0.60863 0.61274 0.62082 0.62899 0.63498 0.63804 0.64551 0.64983 0.65316 0.65659 0.66133 0.66771 0.67605 0.68017 0.68256 0.68569 0.68980 0.69751 0.70312 0.70870 0.71084 0.72009 0.72781 0.73023 0.73691 0.73871 0.74139 0.74718 0.75068 0.76494 0.77009 0.77209 0.77350 0.77482 0.78080 0.79153 0.79593 0.80894 0.81474 0.82157 0.83004 0.83644 0.84811 0.85052 0.86438 0.87351 0.87644 0.88442 0.88886 0.90045 0.91157 0.91282 0.91947 0.92855 0.93418 0.93581 0.94533 0.94968 0.96200 0.97091 0.97532 0.98138 0.98357 0.98897 0.99800 1.00493 1.01494 1.01842 1.02424 1.02856 1.03505 1.03704 1.04058 1.04574 1.04981 1.05620 1.06048 1.06720 1.07399 1.08510 1.09331 1.10246 1.10774 1.11264 1.11700 1.12949 1.13758 1.14323 1.15173 1.15727 1.16108 1.16691 1.17055 1.17620 1.18385 1.19597 1.19884 1.20769 1.20884 1.21280 1.23045 1.23663 1.24690 1.25005 1.25414 1.26378 1.26465 1.27133 1.27366 1.28125 1.28876 1.29712 1.30383 1.31808 1.32771 1.32995 1.33187 1.34844 1.35063 1.35940 1.36568 1.37824 1.38151 1.39798 1.40297 1.41509 1.42162 1.42556 1.43313 1.43636 1.44434 1.44844 1.45147 1.46573 1.47326 1.48456 1.49099 1.50338 1.50422 1.51006 1.51807 1.52360 1.53019 1.53284 1.53735 1.54847 1.54996 1.55460 1.56278 1.56378 1.56881 1.58343 1.58681 1.59710 1.60660 1.60966 1.61162 1.62499 1.62937 1.63966 1.65327 1.65508 1.66055 1.66848 1.67496 1.68205 1.69095 1.69736 1.70116 1.70421 1.70862 1.71760 1.72096 1.72578 1.72759 1.73833 1.74496 1.75478 1.76592 1.77186 1.78684 1.79307 1.80372 1.80466 1.81874 1.82073 1.82738 1.83002 1.84298 1.84749 1.86915 1.87775 1.89156 1.91118 1.91768 1.92367 1.93096 1.93386 1.93822 1.94829 1.96602 1.97168 1.98668 1.99129 1.99913 2.01004 2.02765 2.03628 2.04403 2.04673 2.05671 2.06745 2.07645 2.08058 2.08654 2.09677 2.11170 2.11977 2.12227 2.12601 2.13672 2.14398 2.15912 2.16384 2.18240 2.19940 2.20571 2.21846 2.22678 2.23762 2.24930 2.26702 2.31038 2.33902 2.35587 2.36591 2.37411 2.40634 2.42738 2.43493 2.43842 2.44686 2.45366 2.46235 2.47525 2.49577 2.50693 2.51896 2.51953 2.52423 2.52798 2.53650 2.53844 2.54886 2.55975 2.56420 2.56738 2.57789 2.59201 2.60550 2.62455 2.65784 2.66412 2.66778 2.67655 2.68138 2.69945 2.70825 2.71871 2.74048 2.74878 2.75023 2.75914 2.76353 2.78161 2.78372 2.78791 2.79993 2.80270 2.80983 2.81334 2.82359 2.83083 2.83758 2.83878 2.84973 2.85338 2.85728 2.87465 2.88326 2.88538 2.88832 2.89836 2.90702 2.91424 2.92035 2.93910 2.94012 2.95373 2.97289 2.97477 2.98914 2.99173 3.01041 3.01535 3.02363 3.03168 3.04498 3.04605 3.05637 3.06509 3.07567 3.09288 3.09489 3.11625 3.13053 3.14333 3.15373 3.17588 3.20398 3.21616 3.22208 3.23516 3.23805 3.26100 3.29255 3.30384 3.34500 3.34846 3.36218 3.38015 3.39409 3.41625 3.42773 3.45757 3.47574 3.49670 3.51606 3.54440 3.55138 3.56942 3.58707 3.59892 3.60149 3.62093 3.69529 3.69792 3.70534 3.72411 3.73404 3.73610 3.75624 3.75915 3.77739 3.78174 3.79185 3.79210 3.79283 3.81574 3.85265 3.87907 3.89188 3.89964 3.91569 3.92558 3.96008 3.96510 3.96763 3.96993 3.98004 3.99366 4.02163 4.03155 4.05494 4.07084 4.07490 4.10109 4.11265 4.16390 4.18552 4.19249 4.21246 4.28976 4.36174 4.40825 4.43353 4.55377 4.59433 4.67652 4.69314 4.74692 4.91809 4.93397 4.95977 5.00698 5.01853 5.02506 5.05522 5.05951 5.08206 5.11156 5.14220 5.16378 5.17562 5.19033 5.19972 5.21258 5.27227 5.30231 5.31373 5.36011 5.38331 5.39365 5.61370 5.76438 5.82798 5.83335 5.84628 6.31155 6.35252 6.38133 6.39872 6.40101 6.47243 6.49216 6.73810 6.76214 8.19933 17.41058 17.45628 17.53672 23.50882 23.65103 23.73375 23.82991 23.84585 23.89422 23.90157 23.91787 23.92317 23.92753 23.92873 23.96478 24.02576 24.10030 24.10664 35.53298 35.59522 35.65611 35.68764 35.73129 49.86925 49.88439 49.93214 49.94627 49.97637 49.99825 50.02560 66.74341 66.76268 66.82273 189.31249 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 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 0.599992 -0.066480 -0.056426 -0.134116 -0.160096 -0.192457 -0.070025 -0.298729 -0.349956 -0.213185 -0.225319 0.439354 -0.354156 -0.365964 -0.135314 -0.210593 -0.991647 0.440989 -0.411834 0.040560 -0.303268 -0.265493 0.770760 0.172097 -0.262093 0.380067 0.475939 -0.590869 -0.233118 -0.251011 -0.260785 0.198360 0.200745 0.389655 0.171725 0.184285 0.186684 0.192159 0.184660 0.179364 0.180592 0.191763 0.185043 0.188790 0.449353 -0.00000 -1.00622191e+00 1.50081797e+00 1.59758986e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5576 3.8147 4.0607 6.1304 -161.6509 -174.2536 -192.5651 8.1823 29.4737 -4.3583 14.5057 1.9029 -16.4085 8.1823 29.4737 -4.3583 -72.1138 66.1098 42.7352 47.6468 12.3622 12.1612 -58.8449 8.8382 15.9094 15.1988 -10723.5991 -3443.8955 -1847.3854 -683.0068 830.5299 83.2758 -12.9882 104.6488 -39.8862 -2302.6062 -2218.5763 -892.8794 -21.8034 49.0551 -23.9128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2078.6354754 2.815E-9 1.326E-5 -4.4154665,1.7528684,2.6625981,21.4153969,-13.7007379,-0.3054228 C01 [X(C15H14F3N5O7S1)] 1.4920865 -1.8933269 -0.0788778 -0.000049028 0.000045339 -0.000004611 0.000003510 -0.000013542 0.000019240 -0.000009214 -0.000006546 0.000002937 0.000007667 0.000011327 0.000029306 0.000039469 -0.000025132 -0.000004233 -0.000003095 0.000001843 -0.000010647 0.000003178 -0.000007772 -0.000045953 0.000001991 -0.000007214 -0.000012447 -0.000008869 0.000002072 -0.000014740 -0.000008351 -0.000008663 0.000020105 -0.000000144 0.000025625 -0.000005776 -0.000008407 0.000000938 0.000004546 0.000005611 0.000005561 -0.000008418 -0.000012761 -0.000027615 -0.000003485 0.000011532 -0.000010387 0.000010386 0.000005562 0.000004426 -0.000005622 0.000009497 -0.000014467 -0.000010973 0.000005034 -0.000012271 -0.000004117 0.000011534 -0.000013415 0.000000597 0.000007951 -0.000001810 0.000002871 0.000003957 0.000001784 0.000014079 -0.000004735 0.000009501 0.000041243 0.000014232 -0.000011253 -0.000010890 0.000027395 -0.000014270 -0.000000057 -0.000000126 0.000021346 0.000008165 0.000004593 0.000007194 -0.000022973 -0.000016192 -0.000009814 0.000011884 0.000002291 0.000008064 0.000008947 -0.000024014 0.000010193 -0.000007648 0.000000038 0.000001537 -0.000005544 -0.000016090 0.000006806 -0.000004066 0.000005670 -0.000010016 0.000004070 0.000005749 -0.000009501 0.000009074 0.000006633 0.000000881 -0.000001440 -0.000002605 0.000007040 0.000009781 -0.000001414 0.000004154 -0.000007937 -0.000005722 0.000006141 -0.000011365 0.000001004 0.000001462 -0.000015547 0.000004832 -0.000005753 0.000007925 0.000003409 -0.000007708 0.000002556 0.000007297 -0.000010048 0.000007485 -0.000002351 0.000009659 0.000003012 -0.000007029 0.000012963 0.000003785 -0.000004876 0.000014208 -0.000004724 -0.000014613 0.000007136 0.000001220 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8175,1.0155,1.2116;1.0047,-1.4976,-2.4847;1.6124,-2.3126,-.5655;.702,-3.6086,-2.0576;-2.9948,1.8094,.8844;-1.4617,.7585,2.6064;-4.2606,-.5469,2.0123;-5.4717,-.9952,.1606;-1.2234,2.0301,-1.5796;5.5987,1.67,-1.4567;3.3649,.6695,2.5275;-.7567,-.944,-.217;-.4432,1.7284,.5687;1.0176,2.0733,-1.2275;3.303,1.8889,-1.3506;2.1801,1.3972,.6884;-1.9119,-.5831,.2963;-3.1043,-1.2981,.1308;-.7139,-2.0532,-.9523;-3.0435,-2.4362,-.672;-1.8296,-2.8316,-1.226;-4.4158,-.9234,.7488;.6561,-2.3757,-1.515;-.2901,1.9414,-.8002;2.2197,1.7742,-.5873;4.4617,1.5801,-.7582;3.3508,1.0783,1.256;4.5547,1.1563,.5674;-5.4346,-.0421,2.7001;5.5339,2.0976,-2.8357;2.1018,.5453,3.2238;-3.9448,-3.0099,-.8493;-1.76,-3.7145,-1.8465;1.1007,2.2892,-2.2148;5.4987,.9005,1.0253;-6.1842,-.8301,2.782;-5.0791,.2576,3.6829;-5.838,.8131,2.1569;6.5663,2.0848,-3.1803;5.1244,3.1066,-2.9073;4.9299,1.4061,-3.4257;1.4545,-.173,2.7181;2.3641,.1805,4.2149;1.6071,1.5148,3.3005;.4368,1.4863,1.0625; Gaussian 16 GINC-BELVIS10 APULGAR Optimization flupyrsulfuron_methyl_Na CONF8 octanol EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] 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 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8175,1.0155,1.2116;1.0047,-1.4976,-2.4847;1.6124,-2.3126,-.5655;.702,-3.6086,-2.0576;-2.9948,1.8094,.8844;-1.4617,.7585,2.6064;-4.2606,-.5469,2.0123;-5.4717,-.9952,.1606;-1.2234,2.0301,-1.5796;5.5987,1.67,-1.4567;3.3649,.6695,2.5275;-.7567,-.944,-.217;-.4432,1.7284,.5687;1.0176,2.0733,-1.2275;3.303,1.8889,-1.3506;2.1801,1.3972,.6884;-1.9119,-.5831,.2963;-3.1043,-1.2981,.1308;-.7139,-2.0532,-.9523;-3.0435,-2.4362,-.672;-1.8296,-2.8316,-1.226;-4.4158,-.9234,.7488;.6561,-2.3757,-1.515;-.2901,1.9414,-.8002;2.2197,1.7742,-.5873;4.4617,1.5801,-.7582;3.3508,1.0783,1.256;4.5547,1.1563,.5674;-5.4346,-.0421,2.7001;5.5339,2.0976,-2.8357;2.1018,.5453,3.2238;-3.9448,-3.0099,-.8493;-1.76,-3.7145,-1.8465;1.1007,2.2892,-2.2148;5.4987,.9005,1.0253;-6.1842,-.8301,2.782;-5.0791,.2576,3.6829;-5.838,.8131,2.1569;6.5663,2.0848,-3.1803;5.1244,3.1066,-2.9073;4.9299,1.4061,-3.4257;1.4545,-.173,2.7181;2.3641,.1805,4.2149;1.6071,1.5148,3.3005;.4368,1.4863,1.0625; Optimization flupyrsulfuron_methyl_Na CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 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 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 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 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/flupyrsulfuron_methyl_Na/octanol/CONF8/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 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4571 1.4623 1.6764 1.8445 1.3538 1.349 1.3478 1.3275 1.4513 1.2108 1.2192 1.3375 1.4453 1.3356 1.4477 1.3146 1.3315 1.3938 1.0377 1.382 1.3943 1.014 1.3301 1.3375 1.3308 1.3396 1.4002 1.394 1.4975 1.3877 1.5158 1.3917 1.0831 1.0813 1.3948 1.3891 1.08 1.0906 1.0872 1.0905 1.0885 1.0913 1.0913 1.0912 1.0882 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.4341 110.1549 108.629 103.9494 109.4764 102.7226 117.0743 118.6892 118.3532 118.2021 122.1192 114.4252 114.1923 130.7898 113.5078 114.9631 115.567 116.5946 112.7499 123.0135 124.1933 116.6046 124.6988 118.6966 123.3917 114.2891 122.2844 119.9523 119.3684 120.6764 117.6054 121.2903 121.1044 125.5347 111.1836 123.258 106.9322 107.2292 111.134 107.5763 111.6853 112.0172 123.7001 121.3158 114.9741 114.8477 118.3738 126.7741 119.3215 117.3923 123.2856 119.0455 118.6846 122.2699 115.4971 122.2241 122.2778 109.8965 105.0574 109.6251 110.86 110.4723 110.7942 104.8321 110.6652 110.6835 110.242 110.2723 110.0418 110.5564 104.8617 110.6797 110.1464 110.3989 110.0698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -59.9459 155.3162 169.7269 24.989 55.6302 -89.1077 137.889 -39.8069 -88.7797 93.5244 21.2177 -156.4782 -7.0614 174.6719 63.8674 -176.8236 -57.7302 -0.1227 179.5795 -179.6906 61.4669 -60.8028 2.0945 -177.8414 59.9421 178.6331 -62.7038 -177.0404 0.6238 1.3333 179.2276 23.4329 -157.7112 168.2451 -12.899 -166.7202 14.394 2.7629 -176.1229 172.8963 -6.396 3.5356 -175.7567 -178.7502 0.4724 -179.9548 0.3615 177.9776 -1.2207 -178.777 1.1565 175.1525 -4.7796 -2.2785 177.7894 2.0304 -178.5786 -178.0332 1.3577 -42.7752 138.9115 137.294 -41.0193 -1.4676 178.588 -179.1971 0.8584 -70.4265 48.8967 169.6498 107.4939 -133.183 -12.4298 -0.3189 179.6257 -179.7018 0.2428 179.9452 -0.3997 -0.3654 179.2897 179.4999 -0.1549 -0.4338 179.9114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00186 0.00289 0.00467 0.00492 0.00520 0.00537 0.00720 0.00949 0.01078 0.01258 0.01363 0.01465 0.01509 0.01598 0.01793 0.01875 0.01969 0.02016 0.02163 0.02282 0.02321 0.02403 0.02670 0.02788 0.03041 0.04262 0.04643 0.04796 0.05701 0.06084 0.06751 0.08135 0.08233 0.08259 0.08295 0.08414 0.08439 0.09632 0.10048 0.10760 0.11286 0.11337 0.11545 0.12110 0.12441 0.12533 0.12576 0.12633 0.12722 0.13891 0.15525 0.15828 0.16833 0.17873 0.18572 0.18587 0.18624 0.18788 0.18797 0.18889 0.18947 0.19319 0.19505 0.19945 0.20562 0.21337 0.21470 0.21805 0.22352 0.22825 0.22930 0.23177 0.23390 0.23559 0.24432 0.24588 0.25131 0.25184 0.27366 0.27587 0.29875 0.31200 0.32475 0.32630 0.32647 0.32885 0.33487 0.33797 0.33801 0.34081 0.34179 0.34322 0.34369 0.34429 0.34570 0.34846 0.35437 0.35488 0.35831 0.35842 0.36307 0.36541 0.36857 0.37104 0.38229 0.39048 0.40758 0.42372 0.43369 0.44812 0.45740 0.46324 0.46553 0.48027 0.48830 0.50879 0.51435 0.52085 0.55279 0.55805 0.57091 0.57258 0.59243 0.60898 0.66594 0.79982 0.83337 1.01798 Angle between quadratic step and forces= 75.50 degrees. 1 2 3 0.00239249 0.00000278 0.00000000 0.00000163 0.00000002 0.00000002 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 R41 R42 R43 R44 R45 R46 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75351 2.76332 3.16789 3.48563 2.55840 2.54933 2.54699 2.50857 2.74257 2.28815 2.30399 2.52745 2.73117 2.52399 2.73569 2.48430 2.51613 2.63390 1.96096 2.61169 2.63493 1.91617 2.51351 2.52748 2.51493 2.53148 2.64595 2.63431 2.82987 2.62244 2.86437 2.62988 2.04671 2.04339 2.63573 2.62504 2.04092 2.06088 2.05455 2.06070 2.05697 2.06231 2.06219 2.06206 2.05642 2.06187 2.10197 1.92257 1.89593 1.81426 1.91072 1.79285 2.04333 2.07152 2.06565 2.06302 2.13138 1.99710 1.99303 2.28271 1.98108 2.00648 2.01703 2.03496 1.96786 2.14699 2.16758 2.03513 2.17640 2.07165 2.15359 1.99472 2.13426 2.09356 2.08337 2.10620 2.05260 2.11691 2.11367 2.19099 1.94052 2.15126 1.86632 1.87150 1.93965 1.87756 1.94928 1.95507 2.15897 2.11736 2.00668 2.00447 2.06601 2.21263 2.08255 2.04888 2.15174 2.07774 2.07144 2.13401 2.01581 2.13321 2.13415 1.91806 1.83360 1.91332 1.93487 1.92810 1.93372 1.82967 1.93147 1.93179 1.92409 1.92462 1.92059 1.92957 1.83018 1.93173 1.92242 1.92682 1.92108 -1.04625 2.71078 2.96229 0.43614 0.97093 -1.55522 2.40662 -0.69476 -1.54950 1.63231 0.37032 -2.73106 -0.12324 3.04860 1.11470 -3.08615 -1.00758 -0.00214 3.13425 -3.13619 1.07280 -1.06121 0.03656 -3.10392 1.04619 3.11774 -1.09439 -3.08994 0.01089 0.02327 3.12811 0.40898 -2.75258 2.93643 -0.22513 -2.90982 0.25122 0.04822 -3.07392 3.01761 -0.11163 0.06171 -3.06753 -3.11978 0.00825 -3.14080 0.00631 3.10629 -0.02131 -3.12025 0.02018 3.05699 -0.08342 -0.03977 3.10301 0.03544 -3.11678 -3.10727 0.02370 -0.74657 2.42446 2.39623 -0.71592 -0.02561 3.11695 -3.12758 0.01498 -1.22917 0.85341 2.96095 1.87612 -2.32448 -0.21694 -0.00557 3.13506 -3.13639 0.00424 3.14064 -0.00698 -0.00638 3.12920 3.13286 -0.00270 -0.00757 3.14005 -0.00005 -0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00000 0.00003 0.00024 -0.00007 0.00002 -0.00008 -0.00017 0.00005 0.00004 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00010 -0.00005 0.00018 -0.00007 -0.00020 0.00002 0.00001 -0.00002 -0.00010 0.00007 0.00016 -0.00012 0.00005 0.00010 0.00006 0.00001 0.00002 -0.00000 -0.00009 0.00017 -0.00006 -0.00002 0.00015 -0.00013 -0.00002 -0.00005 0.00007 0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 0.00018 -0.00017 0.00001 0.00007 0.00002 -0.00004 -0.00007 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00007 -0.00001 0.00008 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00094 0.00077 0.00090 0.00072 0.00113 0.00096 -0.00147 -0.00183 -0.00136 -0.00171 -0.00150 -0.00186 -0.00033 -0.00058 0.00008 0.00005 0.00003 0.00025 0.00024 -0.00040 -0.00040 -0.00041 0.00058 0.00051 -0.00046 -0.00048 -0.00046 -0.00043 -0.00006 -0.00016 -0.00000 0.00008 -0.00011 0.00020 0.00001 -0.00057 -0.00039 0.00062 0.00080 0.00079 0.00101 -0.00042 -0.00020 0.00021 -0.00003 0.00004 0.00005 -0.00026 -0.00002 -0.00002 0.00005 0.00060 0.00104 0.00020 0.00064 -0.00013 -0.00009 -0.00054 -0.00050 0.00150 0.00125 0.00194 0.00169 0.00021 0.00015 0.00005 -0.00001 0.00103 0.00101 0.00092 0.00118 0.00116 0.00107 -0.00005 0.00000 -0.00010 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 0.00004 0.00008 -0.00003 0.00001 -0.00011 -0.00000 0.00003 0.00024 -0.00007 0.00002 -0.00008 -0.00017 0.00005 0.00004 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00007 -0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00010 -0.00005 0.00018 -0.00007 -0.00020 0.00002 0.00001 -0.00002 -0.00010 0.00007 0.00016 -0.00012 0.00005 0.00010 0.00006 0.00001 0.00002 -0.00000 -0.00009 0.00017 -0.00006 -0.00002 0.00015 -0.00013 -0.00002 -0.00005 0.00007 0.00005 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 0.00018 -0.00017 0.00001 0.00007 0.00002 -0.00004 -0.00007 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00007 -0.00001 0.00008 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00094 0.00077 0.00090 0.00072 0.00113 0.00096 -0.00147 -0.00183 -0.00136 -0.00171 -0.00150 -0.00186 -0.00033 -0.00058 0.00008 0.00005 0.00003 0.00025 0.00024 -0.00040 -0.00040 -0.00041 0.00058 0.00051 -0.00046 -0.00048 -0.00046 -0.00043 -0.00006 -0.00016 -0.00000 0.00008 -0.00011 0.00020 0.00001 -0.00057 -0.00039 0.00062 0.00080 0.00079 0.00101 -0.00042 -0.00020 0.00021 -0.00003 0.00004 0.00005 -0.00026 -0.00002 -0.00002 0.00005 0.00060 0.00104 0.00020 0.00064 -0.00013 -0.00009 -0.00054 -0.00050 0.00150 0.00125 0.00194 0.00169 0.00021 0.00015 0.00005 -0.00001 0.00103 0.00101 0.00092 0.00118 0.00116 0.00107 -0.00005 0.00000 -0.00010 -0.00004 -0.00001 -0.00005 -0.00002 -0.00006 0.00004 0.00008 -0.00003 0.00001 2.75341 2.76331 3.16792 3.48586 2.55834 2.54935 2.54692 2.50840 2.74262 2.28819 2.30401 2.52741 2.73121 2.52396 2.73570 2.48427 2.51616 2.63391 1.96090 2.61165 2.63490 1.91617 2.51352 2.52745 2.51490 2.53146 2.64603 2.63431 2.82990 2.62240 2.86434 2.62988 2.04671 2.04339 2.63575 2.62505 2.04092 2.06086 2.05455 2.06069 2.05697 2.06230 2.06219 2.06205 2.05643 2.06186 2.10207 1.92252 1.89611 1.81418 1.91053 1.79287 2.04334 2.07149 2.06555 2.06308 2.13155 1.99698 1.99308 2.28281 1.98114 2.00649 2.01704 2.03496 1.96776 2.14716 2.16752 2.03512 2.17655 2.07152 2.15358 1.99467 2.13434 2.09362 2.08335 2.10617 2.05258 2.11694 2.11366 2.19099 1.94070 2.15109 1.86632 1.87157 1.93968 1.87752 1.94921 1.95509 2.15898 2.11732 2.00671 2.00448 2.06600 2.21262 2.08257 2.04888 2.15172 2.07769 2.07147 2.13403 2.01579 2.13323 2.13414 1.91806 1.83356 1.91325 1.93486 1.92818 1.93375 1.82965 1.93147 1.93176 1.92410 1.92462 1.92062 1.92955 1.83018 1.93170 1.92241 1.92685 1.92110 -1.04532 2.71155 2.96319 0.43686 0.97206 -1.55426 2.40514 -0.69659 -1.55085 1.63060 0.36882 -2.73292 -0.12358 3.04801 1.11478 -3.08610 -1.00756 -0.00190 3.13449 -3.13659 1.07240 -1.06162 0.03714 -3.10341 1.04573 3.11726 -1.09485 -3.09036 0.01083 0.02311 3.12811 0.40906 -2.75269 2.93663 -0.22512 -2.91039 0.25083 0.04884 -3.07312 3.01840 -0.11063 0.06129 -3.06774 -3.11957 0.00822 -3.14077 0.00635 3.10603 -0.02132 -3.12027 0.02023 3.05759 -0.08238 -0.03956 3.10365 0.03530 -3.11688 -3.10781 0.02319 -0.74507 2.42571 2.39817 -0.71423 -0.02540 3.11710 -3.12753 0.01498 -1.22814 0.85442 2.96187 1.87730 -2.32332 -0.21587 -0.00562 3.13506 -3.13648 0.00420 3.14063 -0.00702 -0.00639 3.12914 3.13291 -0.00263 -0.00760 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.011470 0.002392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039319e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3627.2812498443 45 45 45 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 -0.0547813708 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.286123 0.000000 5.098970 2.171793 0.000000 6.198276 2.174962 2.175929 0.000000 1.457096 6.187295 6.349777 7.188644 0.000000 1.462284 6.090351 5.379917 6.745867 2.533769 0.000000 3.008426 6.989247 6.652458 7.110962 2.902785 3.144942 0.000000 4.301250 7.013850 7.242124 7.061582 3.811133 5.013776 2.257590 0.000000 3.028680 4.269486 5.284878 5.977562 3.042629 4.381376 5.363420 5.498024 0.000000 7.908781 5.674079 5.704918 7.225124 8.907769 8.196914 10.684281 11.501026 6.832772 0.000000 5.358095 5.948817 4.640153 6.812941 6.666694 4.828090 7.739062 9.298381 6.306549 4.675971 0.000000 2.646873 2.924245 2.758165 3.551904 3.715246 3.371550 4.171889 4.730416 3.304461 6.982895 5.208004 0.000000 1.676375 4.671921 4.673594 6.057502 2.572281 2.475958 4.672578 5.733280 2.305415 6.372658 4.411370 2.803097 0.000000 3.886649 3.785772 4.475347 5.750932 4.541916 4.751289 6.724628 7.311214 2.268953 4.604546 4.645504 3.643239 2.340799 0.000000 5.791946 4.246887 4.596379 6.122656 6.683021 6.295828 8.628341 9.359283 4.534390 2.308619 4.065724 5.078430 4.212266 2.296081 0.000000 4.049752 4.453019 3.956943 5.897731 5.194963 4.165294 6.856704 8.034461 4.138632 4.045076 2.305606 3.863356 2.646857 2.340739 2.379019 0.000000 1.844515 4.132418 4.019326 4.639767 2.691178 2.709079 2.908954 3.586177 3.289670 8.034862 5.864456 1.314634 2.752168 4.238008 6.001462 4.562867 0.000000 2.859542 4.874868 4.874591 4.961411 3.199466 3.613410 2.332680 2.386926 4.188089 9.331263 7.174023 2.399517 4.053794 5.495612 7.307815 5.958241 1.400178 0.000000 3.913759 2.368586 2.372469 2.376102 4.847204 4.596686 4.861788 4.999523 4.162469 7.346090 6.013193 1.331478 4.085009 4.483480 5.642065 4.792903 2.270578 2.730822 0.000000 4.118876 4.533725 4.658757 4.162140 4.522123 4.843137 3.500868 2.943834 4.907552 9.600213 7.807001 2.768229 5.064063 6.093992 7.709970 6.620508 2.377396 1.394019 2.377474 0.000000 4.554406 3.375994 3.543060 2.775711 5.229756 5.264210 4.649314 4.308154 4.912114 8.688961 7.302718 2.394258 5.092862 5.671440 6.974362 6.133971 2.716638 2.411902 1.387733 1.391674 0.000000 3.274875 6.337779 6.324352 6.424874 3.083162 3.873810 1.327480 1.210837 4.933150 10.577396 8.138862 3.784521 4.779782 6.512177 8.479141 6.992510 2.567144 1.497501 4.227864 2.488082 3.772232 0.000000 5.005375 1.353849 1.349048 1.347811 6.049898 5.594156 6.321412 6.501093 4.790439 6.387517 5.740410 2.393886 4.732277 4.472956 5.021879 4.627320 3.617890 4.243891 1.515757 3.794920 2.543685 5.740982 0.000000 2.690262 4.042340 4.665977 5.776503 3.189143 3.791694 5.464983 6.032895 1.219220 5.931500 5.103951 2.980436 1.393802 1.382047 3.635325 2.934914 3.194637 4.391010 4.019841 5.173082 5.033199 5.256254 4.477015 0.000000 4.484499 3.972485 4.131787 5.782722 5.418274 4.978395 7.357918 8.208929 3.592358 3.490649 3.497767 4.047761 2.903369 1.394347 1.330091 1.330846 4.838155 6.188677 4.836083 6.740579 6.165908 7.286452 4.530691 2.524300 0.000000 6.605100 4.939998 4.827937 6.538078 7.638683 6.861657 9.395602 10.302865 5.761760 1.337469 3.581620 5.821968 5.083385 3.510723 1.337486 2.707697 6.812795 8.143635 6.326513 8.512674 7.698237 9.346072 5.541083 4.765667 2.256880 0.000000 5.168912 5.111940 4.223535 6.321632 6.398364 5.008603 7.819595 9.128880 5.465398 3.572415 1.335638 4.809457 3.910219 3.549922 2.730149 1.339604 5.601541 6.970074 5.586080 7.546883 6.948709 8.036459 5.183604 4.269560 2.271987 2.354369 0.000000 6.406224 5.381447 4.687605 6.666147 7.584262 6.364963 9.093785 10.262695 6.225710 2.334677 2.344068 5.765139 5.030528 4.071024 2.404546 2.389818 6.701894 8.054475 6.353539 8.495502 7.738131 9.210205 5.657714 5.094912 2.677199 1.394767 1.389112 0.000000 4.051883 8.394376 8.092009 8.544851 3.560591 4.053861 1.451304 2.712774 6.351706 11.914073 8.829945 5.586246 5.708931 7.844276 9.822525 8.006423 4.298890 3.689111 6.298436 4.777055 6.015970 2.371125 7.765958 6.530914 8.526123 10.607948 8.973537 10.284485 0.000000 8.461376 5.793231 6.323086 7.517482 9.309164 8.963736 11.243997 11.818046 6.873422 1.445275 5.958882 7.461884 6.888567 4.794141 2.688190 4.915047 8.510903 9.744180 7.733686 9.940204 9.006057 10.998727 6.748845 6.171422 4.017941 2.394485 4.748418 3.664148 12.471253 0.000000 4.430717 6.161455 4.771411 6.863503 5.748532 3.622862 6.568135 8.313536 6.027800 5.949826 1.447665 4.714681 3.863469 4.829532 4.916575 2.675876 5.094419 6.329973 5.667463 7.109163 6.830847 7.124757 5.751379 4.884936 4.006121 4.743021 2.390853 3.666957 7.577383 7.134904 0.000000 4.997691 5.427675 5.608009 4.838573 5.209038 5.684088 3.788782 2.722237 5.774191 10.646594 8.852848 3.851254 6.060038 7.113953 8.762403 7.700769 3.366705 2.144118 3.371219 1.083073 2.155877 2.670087 4.691930 6.154277 7.807543 9.578429 8.623914 9.571078 4.860627 10.948892 8.111181 0.000000 5.632757 3.600762 3.870270 2.473313 6.284539 6.318594 5.583596 5.019964 5.775765 9.126607 8.038341 3.367102 6.098543 6.449563 7.568128 6.933884 3.797385 3.399324 2.157259 2.158887 1.081316 4.645335 2.782039 5.936678 6.895564 8.241734 7.662627 8.332197 6.903668 9.378630 7.665927 2.502862 0.000000 4.677382 3.797553 4.915111 5.913314 5.158274 5.670328 7.392817 7.721748 2.423242 4.603311 5.499025 4.230098 3.231995 1.013995 2.399400 3.223182 4.861182 6.004327 4.872565 6.471707 5.982186 7.038121 4.737964 2.013999 2.041026 3.731046 4.309971 4.577513 8.503012 4.480582 5.798386 7.443246 6.660526 0.000000 7.319538 6.186039 5.287589 7.269464 8.543156 7.139172 9.915296 11.166586 7.297204 2.600474 2.619750 6.638971 6.016706 5.150841 3.382761 3.372470 7.592763 8.924492 7.157639 9.326510 8.526556 10.084732 6.374767 6.158431 3.757171 2.172157 2.167578 1.080007 11.100977 4.042524 4.061858 10.391658 9.068304 5.636434 0.000000 4.993990 8.936640 8.613423 8.863531 4.554084 4.985579 2.091152 2.721546 7.198104 12.769234 9.669460 6.201994 6.663556 8.739066 10.699349 8.905336 4.948923 4.090688 6.735397 4.936970 6.247607 2.696219 8.224536 7.433248 9.421214 11.475026 9.843073 11.143284 1.090570 13.320761 8.410947 4.790907 7.022541 9.368355 11.940314 0.000000 4.161689 8.839248 8.332576 9.017905 3.818890 3.807255 2.026859 3.759055 6.760288 11.934237 8.532640 5.944443 5.775188 8.036080 9.912388 7.934850 4.712403 4.351751 6.773501 5.510468 6.648294 3.231651 8.175894 6.772576 8.591104 10.606549 8.810586 10.164819 1.087219 12.590210 7.201300 5.701230 7.574151 8.780614 10.925498 1.793266 0.000000 4.135053 8.585223 8.525866 8.949049 3.270439 4.399631 2.087704 2.718335 6.061078 12.024587 9.211470 5.877271 5.697695 7.748655 9.849694 8.172360 4.563466 4.004430 6.643745 5.135142 6.387096 2.649646 8.113250 6.387237 8.566244 10.731701 9.236651 10.519102 1.090477 12.485828 8.015599 5.218879 7.290813 8.332797 11.393383 1.791750 1.792479 0.000000 9.524761 6.652010 7.121506 8.250202 10.392902 9.984716 12.292694 12.867120 7.952736 2.019676 6.695593 8.460565 7.957127 5.882341 3.746457 5.888823 9.543859 10.767024 8.665337 10.912366 9.923851 12.045552 7.589481 7.259198 5.070827 3.248188 5.570783 4.353586 13.532411 1.088502 7.957035 11.911120 10.234192 5.554050 4.497703 14.374310 13.640308 13.563564 0.000000 8.338314 6.192617 6.869175 8.085355 9.054284 8.904543 11.208332 11.769165 6.573907 2.095966 6.210649 7.630937 6.706704 4.555739 2.687714 4.951706 8.566564 9.815410 8.033039 10.120896 9.297682 10.982860 7.208278 5.925689 3.948996 2.718059 4.959124 4.025097 12.363239 1.091327 7.299752 11.130921 9.749181 4.163873 4.524637 13.257000 12.476289 12.291438 1.788249 0.000000 8.196606 4.972322 5.745877 6.700296 9.029934 8.812382 10.855870 11.261483 6.454531 2.096143 6.199350 6.939412 6.702932 4.536861 2.680674 4.948397 8.038683 9.192906 7.066538 9.269343 8.275745 10.497406 6.018141 5.867522 3.941682 2.713828 4.951697 4.018384 12.126250 1.091265 7.276986 10.242066 8.571398 4.112047 4.515580 12.925092 12.330069 12.143483 1.788528 1.788332 0.000000 3.793205 5.387527 3.922389 5.931013 5.204641 3.063403 5.770622 7.428978 5.522240 6.164416 2.096612 3.754826 3.440446 4.561204 4.921585 2.666805 4.167222 5.361236 4.659278 6.070119 5.780105 6.237147 4.838204 4.460103 3.911922 4.919472 2.701713 4.000462 6.890381 7.255475 1.091194 7.065901 6.611345 5.524538 4.513729 7.667147 6.618473 7.380207 8.125231 7.474527 7.233098 0.000000 5.215698 7.039059 5.443668 7.514292 6.516382 4.190258 7.019071 8.900603 7.061721 6.696892 2.021895 5.535894 4.855106 5.917411 5.896985 3.735078 5.850021 6.983575 6.415908 7.744091 7.500940 7.694174 6.502558 5.941108 5.061875 5.575893 3.245689 4.365242 7.947601 7.964570 1.088212 8.696422 8.301760 6.883570 4.529652 8.726270 7.462604 8.479964 8.716299 8.179655 8.152533 1.786861 0.000000 4.042408 6.550193 5.440149 7.468437 5.205928 3.235972 6.351380 8.140605 5.665031 6.211862 2.098054 4.899592 3.422289 4.600203 4.964641 2.676781 5.080320 6.336976 6.016956 7.281405 7.154836 6.980832 6.263309 4.538361 3.944303 4.962394 2.722243 4.035623 7.236765 7.308345 1.091094 8.277553 8.073014 5.592302 4.549511 8.153020 6.814147 7.565042 8.180364 7.310317 7.502878 1.791973 1.785945 0.000000 2.307745 4.669923 4.297017 5.980239 3.451311 2.552971 5.205839 6.471582 3.167413 5.746802 3.374548 2.994584 1.037695 2.434328 3.768266 1.785249 3.222661 4.600018 4.232144 5.523237 5.386828 5.427031 4.648270 2.050591 2.446131 4.418555 2.948831 4.160664 6.284194 6.445956 2.886019 6.562700 6.351017 3.438848 5.095882 7.222116 6.229044 6.404954 7.478691 6.352791 6.351219 2.555407 3.918886 2.525704 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7864,-1.5192,-.2899;-1.077,2.9207,-.4676;-1.0823,2.2498,1.598;-.2218,4.1813,1.0848;2.661,-1.9242,-1.3827;1.788,-2.2572,.9725;4.631,-.9869,.5321;5.5124,.551,-.866;.4254,-.368,-2.7384;-5.9661,.0433,-.3581;-2.8052,-1.9769,2.4334;.9332,.9253,.2598;.1851,-1.5664,-.7837;-1.648,-.5621,-1.8374;-3.8077,-.2665,-1.1163;-2.2141,-1.3147,.3055;2.0552,.2744,.046;3.3203,.8739,.0215;.9963,2.241,.4543;3.3592,2.257,.1919;2.181,2.9628,.4165;4.6092,.1371,-.1739;-.349,2.904,.6738;-.2859,-.7963,-1.8456;-2.5955,-.7323,-.8287;-4.7214,-.3989,-.1485;-3.1419,-1.4225,1.2658;-4.4456,-.9759,1.091;5.7735,-1.8622,.3453;-6.2805,.6546,-1.6294;-1.433,-2.3965,2.625;4.3125,2.7698,.1575;2.1902,4.0348,.5571;-1.9758,-.0535,-2.6511;-5.194,-1.064,1.8645;6.6834,-1.3608,.677;5.5653,-2.7337,.9611;5.8532,-2.1411,-.7059;-7.3307,.9306,-1.5538;-6.1345,-.0559,-2.4449;-5.667,1.5422,-1.7925;-.7552,-1.5472,2.5257;-1.3995,-2.7862,3.6405;-1.1671,-3.1805,1.9142;-.4981,-1.6909,-.0127; 0.2269828 0.0937504 0.0809867 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= 774 RedAO= T EigKep= 1.32D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.77D-07 NBFU= 772 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= 783 782 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63547541954 -2078.63547542 1 2.072131049088e+03 -1.214438008405e+04 4.366376696550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14020 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= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.13D+02 5.42D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 7.82D+01 1.75D+00. 135 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 6.40D-01 7.73D-02. 135 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 4.48D-03 7.11D-03. 135 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.56D-05 2.55D-04. 122 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 3.27D-08 1.45D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 5.26D-11 5.94D-07. 5 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 7.77D-14 2.66D-08. 2 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.23D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 877 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.735 -31.291 318.815 -18.181 -27.952 299.025 451.896 -27.612 358.035 -32.687 -35.982 354.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200223.300S 2022-03-19T03:35:28.000 -89.09991 -24.73396 -24.73067 -24.72944 -19.19147 -19.17828 -19.17640 -19.14816 -19.14811 -19.13902 -19.12376 -14.37603 -14.37276 -14.36767 -14.33257 -14.32645 -10.45076 -10.34321 -10.33440 -10.31060 -10.29627 -10.29399 -10.28439 -10.26936 -10.24434 -10.23102 -10.22527 -10.22488 -10.22172 -10.22062 -10.18376 -8.16092 -6.12403 -6.12313 -6.12194 -1.33827 -1.25175 -1.24749 -1.15522 -1.13536 -1.10438 -1.09810 -1.09120 -1.04904 -1.04242 -1.02578 -1.01337 -0.96091 -0.93557 -0.90810 -0.86126 -0.84401 -0.80919 -0.76827 -0.74894 -0.74211 -0.72779 -0.70909 -0.69923 -0.68044 -0.67743 -0.64266 -0.62665 -0.61677 -0.61606 -0.60425 -0.60141 -0.58721 -0.57870 -0.56725 -0.55976 -0.54268 -0.53055 -0.52519 -0.51705 -0.50579 -0.50311 -0.50100 -0.49696 -0.49502 -0.49307 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1.51807 1.52360 1.53019 1.53284 1.53735 1.54847 1.54996 1.55460 1.56278 1.56378 1.56881 1.58343 1.58681 1.59710 1.60660 1.60966 1.61162 1.62499 1.62937 1.63966 1.65327 1.65508 1.66055 1.66848 1.67496 1.68205 1.69095 1.69736 1.70116 1.70421 1.70862 1.71760 1.72096 1.72578 1.72759 1.73833 1.74496 1.75478 1.76592 1.77186 1.78684 1.79307 1.80372 1.80466 1.81874 1.82073 1.82738 1.83002 1.84298 1.84749 1.86915 1.87775 1.89156 1.91118 1.91768 1.92367 1.93096 1.93386 1.93822 1.94829 1.96602 1.97168 1.98668 1.99129 1.99913 2.01004 2.02765 2.03628 2.04403 2.04673 2.05671 2.06745 2.07645 2.08058 2.08654 2.09677 2.11170 2.11977 2.12227 2.12601 2.13672 2.14398 2.15912 2.16384 2.18240 2.19940 2.20571 2.21846 2.22678 2.23762 2.24930 2.26702 2.31038 2.33902 2.35587 2.36591 2.37411 2.40634 2.42738 2.43493 2.43842 2.44686 2.45366 2.46235 2.47525 2.49577 2.50693 2.51896 2.51953 2.52423 2.52798 2.53650 2.53844 2.54886 2.55975 2.56420 2.56738 2.57789 2.59201 2.60550 2.62455 2.65784 2.66412 2.66778 2.67655 2.68138 2.69945 2.70825 2.71871 2.74048 2.74878 2.75023 2.75914 2.76353 2.78161 2.78372 2.78791 2.79993 2.80270 2.80983 2.81334 2.82359 2.83083 2.83758 2.83878 2.84973 2.85338 2.85728 2.87465 2.88326 2.88538 2.88832 2.89836 2.90702 2.91424 2.92035 2.93910 2.94012 2.95373 2.97289 2.97477 2.98914 2.99173 3.01041 3.01535 3.02363 3.03168 3.04498 3.04605 3.05637 3.06509 3.07567 3.09288 3.09489 3.11625 3.13053 3.14333 3.15373 3.17588 3.20398 3.21616 3.22208 3.23516 3.23805 3.26100 3.29255 3.30384 3.34500 3.34846 3.36218 3.38015 3.39409 3.41625 3.42773 3.45757 3.47574 3.49670 3.51606 3.54440 3.55138 3.56942 3.58707 3.59892 3.60149 3.62093 3.69529 3.69792 3.70534 3.72411 3.73404 3.73610 3.75624 3.75915 3.77739 3.78174 3.79185 3.79210 3.79283 3.81574 3.85265 3.87907 3.89188 3.89964 3.91569 3.92558 3.96008 3.96510 3.96763 3.96993 3.98004 3.99366 4.02163 4.03155 4.05494 4.07084 4.07490 4.10109 4.11265 4.16390 4.18552 4.19249 4.21246 4.28976 4.36174 4.40825 4.43353 4.55377 4.59433 4.67652 4.69314 4.74692 4.91809 4.93397 4.95977 5.00698 5.01853 5.02506 5.05522 5.05951 5.08206 5.11156 5.14220 5.16378 5.17562 5.19033 5.19972 5.21258 5.27227 5.30231 5.31373 5.36011 5.38331 5.39365 5.61370 5.76438 5.82798 5.83335 5.84628 6.31155 6.35252 6.38133 6.39872 6.40101 6.47243 6.49216 6.73810 6.76214 8.19933 17.41058 17.45628 17.53672 23.50882 23.65103 23.73375 23.82991 23.84585 23.89422 23.90157 23.91787 23.92317 23.92753 23.92873 23.96478 24.02576 24.10030 24.10664 35.53298 35.59522 35.65611 35.68764 35.73129 49.86925 49.88439 49.93214 49.94627 49.97637 49.99825 50.02560 66.74341 66.76268 66.82273 189.31249 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 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 0.599992 -0.066480 -0.056426 -0.134116 -0.160096 -0.192457 -0.070025 -0.298729 -0.349956 -0.213185 -0.225319 0.439354 -0.354156 -0.365964 -0.135314 -0.210593 -0.991647 0.440989 -0.411834 0.040560 -0.303268 -0.265493 0.770760 0.172097 -0.262093 0.380067 0.475939 -0.590869 -0.233118 -0.251011 -0.260785 0.198360 0.200745 0.389655 0.171725 0.184285 0.186684 0.192159 0.184660 0.179364 0.180592 0.191763 0.185043 0.188790 0.449353 -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 28 29 30 31 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.599992 -0.066480 -0.056426 -0.134116 -0.160096 -0.192457 -0.070025 -0.298729 -0.349956 -0.213185 -0.225319 0.439354 0.095197 0.023691 -0.135314 -0.210593 -0.991647 0.440989 -0.411834 0.238920 -0.102523 -0.265493 0.770760 0.172097 -0.262093 0.380067 0.475939 -0.419144 0.330009 0.293604 0.304810 -0.00000 -1.00622151e+00 1.50081813e+00 1.59758997e+00 4.26734802e+02 -3.12907369e+01 3.18815200e+02 -1.81811465e+01 -2.79518744e+01 2.99025317e+02 -7.1646 -5.2010 -0.0008 0.0003 0.0010 4.6234 12.3046 18.9998 24.5221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9970 18.8915 23.5166 37.0810 42.3544 57.1267 61.0086 71.3493 76.0637 87.3658 96.0346 106.8551 122.2778 124.6198 141.3886 156.0192 159.3696 177.8298 190.8638 194.0730 203.0138 224.8047 228.2353 236.0311 245.5854 259.1658 261.7302 263.2365 277.6848 309.8589 328.8940 337.7994 344.6426 366.6738 377.4553 413.6451 427.5001 437.6331 456.3854 498.9700 519.4344 522.2635 540.5239 562.2113 590.2861 602.8991 620.9561 630.4335 669.1726 674.5279 693.0920 699.0678 707.1065 716.3160 734.8913 754.7993 762.9747 781.8844 794.7655 801.5933 808.3689 826.9259 860.5298 884.4002 897.4795 930.2594 955.5367 988.2689 1010.0393 1014.0104 1016.4086 1068.5682 1075.9224 1082.3289 1097.9118 1102.7948 1117.5758 1129.7386 1164.5430 1167.5363 1170.6317 1170.7149 1180.2623 1183.9427 1213.4211 1219.5883 1219.9752 1255.7898 1279.2812 1292.7376 1308.7371 1330.5052 1358.2010 1377.5869 1389.4801 1391.2245 1437.8407 1470.2543 1470.7843 1474.8830 1477.4061 1480.1739 1482.5151 1485.0392 1485.1040 1491.6920 1495.0319 1518.9075 1531.9021 1589.6459 1598.9122 1627.9615 1631.0844 1721.7974 1741.2986 3047.3952 3048.4322 3058.7037 3127.9498 3129.4017 3132.9675 3143.1489 3155.3638 3158.1983 3174.8989 3206.1591 3225.7647 3232.2162 3579.3034 9.5316 9.0308 5.3981 10.9811 5.9018 8.2812 7.8898 4.7024 3.0305 5.9747 8.3212 9.5302 4.7388 4.6249 1.9549 1.8384 6.2960 4.9879 1.5440 1.4360 4.8017 9.4419 3.9665 7.9358 7.2921 3.0631 3.4257 10.6294 8.4937 5.8498 7.6135 5.5653 8.7146 6.4003 7.9957 8.6902 8.2910 5.0713 9.8987 7.8687 7.0791 11.3089 11.3339 12.6286 8.4507 1.3973 3.7464 5.9391 6.7220 8.9946 3.2012 5.0936 9.3901 7.9859 3.2544 5.6152 4.0929 3.7864 2.9329 6.3227 7.0825 2.6456 5.1450 1.6594 3.3344 5.3748 7.6225 6.9478 8.2026 1.3992 8.2838 9.1109 2.3390 11.2265 7.7916 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Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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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=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flupyrsulfuron_methyl_Na CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 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 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 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 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3627.2812498443 45 45 45 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 -0.0547813708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.286123 0.000000 5.098970 2.171793 0.000000 6.198276 2.174962 2.175929 0.000000 1.457096 6.187295 6.349777 7.188644 0.000000 1.462284 6.090351 5.379917 6.745867 2.533769 0.000000 3.008426 6.989247 6.652458 7.110962 2.902785 3.144942 0.000000 4.301250 7.013850 7.242124 7.061582 3.811133 5.013776 2.257590 0.000000 3.028680 4.269486 5.284878 5.977562 3.042629 4.381376 5.363420 5.498024 0.000000 7.908781 5.674079 5.704918 7.225124 8.907769 8.196914 10.684281 11.501026 6.832772 0.000000 5.358095 5.948817 4.640153 6.812941 6.666694 4.828090 7.739062 9.298381 6.306549 4.675971 0.000000 2.646873 2.924245 2.758165 3.551904 3.715246 3.371550 4.171889 4.730416 3.304461 6.982895 5.208004 0.000000 1.676375 4.671921 4.673594 6.057502 2.572281 2.475958 4.672578 5.733280 2.305415 6.372658 4.411370 2.803097 0.000000 3.886649 3.785772 4.475347 5.750932 4.541916 4.751289 6.724628 7.311214 2.268953 4.604546 4.645504 3.643239 2.340799 0.000000 5.791946 4.246887 4.596379 6.122656 6.683021 6.295828 8.628341 9.359283 4.534390 2.308619 4.065724 5.078430 4.212266 2.296081 0.000000 4.049752 4.453019 3.956943 5.897731 5.194963 4.165294 6.856704 8.034461 4.138632 4.045076 2.305606 3.863356 2.646857 2.340739 2.379019 0.000000 1.844515 4.132418 4.019326 4.639767 2.691178 2.709079 2.908954 3.586177 3.289670 8.034862 5.864456 1.314634 2.752168 4.238008 6.001462 4.562867 0.000000 2.859542 4.874868 4.874591 4.961411 3.199466 3.613410 2.332680 2.386926 4.188089 9.331263 7.174023 2.399517 4.053794 5.495612 7.307815 5.958241 1.400178 0.000000 3.913759 2.368586 2.372469 2.376102 4.847204 4.596686 4.861788 4.999523 4.162469 7.346090 6.013193 1.331478 4.085009 4.483480 5.642065 4.792903 2.270578 2.730822 0.000000 4.118876 4.533725 4.658757 4.162140 4.522123 4.843137 3.500868 2.943834 4.907552 9.600213 7.807001 2.768229 5.064063 6.093992 7.709970 6.620508 2.377396 1.394019 2.377474 0.000000 4.554406 3.375994 3.543060 2.775711 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3.399324 2.157259 2.158887 1.081316 4.645335 2.782039 5.936678 6.895564 8.241734 7.662627 8.332197 6.903668 9.378630 7.665927 2.502862 0.000000 4.677382 3.797553 4.915111 5.913314 5.158274 5.670328 7.392817 7.721748 2.423242 4.603311 5.499025 4.230098 3.231995 1.013995 2.399400 3.223182 4.861182 6.004327 4.872565 6.471707 5.982186 7.038121 4.737964 2.013999 2.041026 3.731046 4.309971 4.577513 8.503012 4.480582 5.798386 7.443246 6.660526 0.000000 7.319538 6.186039 5.287589 7.269464 8.543156 7.139172 9.915296 11.166586 7.297204 2.600474 2.619750 6.638971 6.016706 5.150841 3.382761 3.372470 7.592763 8.924492 7.157639 9.326510 8.526556 10.084732 6.374767 6.158431 3.757171 2.172157 2.167578 1.080007 11.100977 4.042524 4.061858 10.391658 9.068304 5.636434 0.000000 4.993990 8.936640 8.613423 8.863531 4.554084 4.985579 2.091152 2.721546 7.198104 12.769234 9.669460 6.201994 6.663556 8.739066 10.699349 8.905336 4.948923 4.090688 6.735397 4.936970 6.247607 2.696219 8.224536 7.433248 9.421214 11.475026 9.843073 11.143284 1.090570 13.320761 8.410947 4.790907 7.022541 9.368355 11.940314 0.000000 4.161689 8.839248 8.332576 9.017905 3.818890 3.807255 2.026859 3.759055 6.760288 11.934237 8.532640 5.944443 5.775188 8.036080 9.912388 7.934850 4.712403 4.351751 6.773501 5.510468 6.648294 3.231651 8.175894 6.772576 8.591104 10.606549 8.810586 10.164819 1.087219 12.590210 7.201300 5.701230 7.574151 8.780614 10.925498 1.793266 0.000000 4.135053 8.585223 8.525866 8.949049 3.270439 4.399631 2.087704 2.718335 6.061078 12.024587 9.211470 5.877271 5.697695 7.748655 9.849694 8.172360 4.563466 4.004430 6.643745 5.135142 6.387096 2.649646 8.113250 6.387237 8.566244 10.731701 9.236651 10.519102 1.090477 12.485828 8.015599 5.218879 7.290813 8.332797 11.393383 1.791750 1.792479 0.000000 9.524761 6.652010 7.121506 8.250202 10.392902 9.984716 12.292694 12.867120 7.952736 2.019676 6.695593 8.460565 7.957127 5.882341 3.746457 5.888823 9.543859 10.767024 8.665337 10.912366 9.923851 12.045552 7.589481 7.259198 5.070827 3.248188 5.570783 4.353586 13.532411 1.088502 7.957035 11.911120 10.234192 5.554050 4.497703 14.374310 13.640308 13.563564 0.000000 8.338314 6.192617 6.869175 8.085355 9.054284 8.904543 11.208332 11.769165 6.573907 2.095966 6.210649 7.630937 6.706704 4.555739 2.687714 4.951706 8.566564 9.815410 8.033039 10.120896 9.297682 10.982860 7.208278 5.925689 3.948996 2.718059 4.959124 4.025097 12.363239 1.091327 7.299752 11.130921 9.749181 4.163873 4.524637 13.257000 12.476289 12.291438 1.788249 0.000000 8.196606 4.972322 5.745877 6.700296 9.029934 8.812382 10.855870 11.261483 6.454531 2.096143 6.199350 6.939412 6.702932 4.536861 2.680674 4.948397 8.038683 9.192906 7.066538 9.269343 8.275745 10.497406 6.018141 5.867522 3.941682 2.713828 4.951697 4.018384 12.126250 1.091265 7.276986 10.242066 8.571398 4.112047 4.515580 12.925092 12.330069 12.143483 1.788528 1.788332 0.000000 3.793205 5.387527 3.922389 5.931013 5.204641 3.063403 5.770622 7.428978 5.522240 6.164416 2.096612 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7.565042 8.180364 7.310317 7.502878 1.791973 1.785945 0.000000 2.307745 4.669923 4.297017 5.980239 3.451311 2.552971 5.205839 6.471582 3.167413 5.746802 3.374548 2.994584 1.037695 2.434328 3.768266 1.785249 3.222661 4.600018 4.232144 5.523237 5.386828 5.427031 4.648270 2.050591 2.446131 4.418555 2.948831 4.160664 6.284194 6.445956 2.886019 6.562700 6.351017 3.438848 5.095882 7.222116 6.229044 6.404954 7.478691 6.352791 6.351219 2.555407 3.918886 2.525704 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7864,-1.5192,-.2899;-1.077,2.9207,-.4676;-1.0823,2.2498,1.598;-.2218,4.1813,1.0848;2.661,-1.9242,-1.3827;1.788,-2.2572,.9725;4.631,-.9869,.5321;5.5124,.551,-.866;.4254,-.368,-2.7384;-5.9661,.0433,-.3581;-2.8052,-1.9769,2.4334;.9332,.9253,.2598;.1851,-1.5664,-.7837;-1.648,-.5621,-1.8374;-3.8077,-.2665,-1.1163;-2.2141,-1.3147,.3055;2.0552,.2744,.046;3.3203,.8739,.0215;.9963,2.241,.4543;3.3592,2.257,.1919;2.181,2.9628,.4165;4.6092,.1371,-.1739;-.349,2.904,.6738;-.2859,-.7963,-1.8456;-2.5955,-.7323,-.8287;-4.7214,-.3989,-.1485;-3.1419,-1.4225,1.2658;-4.4456,-.9759,1.091;5.7735,-1.8622,.3453;-6.2805,.6546,-1.6294;-1.433,-2.3965,2.625;4.3125,2.7698,.1575;2.1902,4.0348,.5571;-1.9758,-.0535,-2.6511;-5.194,-1.064,1.8645;6.6834,-1.3608,.677;5.5653,-2.7337,.9611;5.8532,-2.1411,-.7059;-7.3307,.9306,-1.5538;-6.1345,-.0559,-2.4449;-5.667,1.5422,-1.7925;-.7552,-1.5472,2.5257;-1.3995,-2.7862,3.6405;-1.1671,-3.1805,1.9142;-.4981,-1.6909,-.0127; 0.2269828 0.0937504 0.0809867 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= 774 RedAO= T EigKep= 1.32D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.77D-07 NBFU= 772 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= 783 782 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63547541979 -2078.63547542 1 2.072131048811e+03 -1.214438008354e+04 4.366376696320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 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. PT1508.700S 2022-03-19T03:36:37.000 -89.09991 -24.73396 -24.73067 -24.72944 -19.19147 -19.17828 -19.17640 -19.14816 -19.14811 -19.13902 -19.12376 -14.37603 -14.37276 -14.36767 -14.33257 -14.32645 -10.45076 -10.34321 -10.33440 -10.31060 -10.29627 -10.29399 -10.28439 -10.26936 -10.24434 -10.23102 -10.22527 -10.22488 -10.22172 -10.22062 -10.18376 -8.16092 -6.12403 -6.12313 -6.12194 -1.33827 -1.25175 -1.24749 -1.15522 -1.13536 -1.10438 -1.09810 -1.09120 -1.04904 -1.04242 -1.02578 -1.01337 -0.96091 -0.93557 -0.90810 -0.86126 -0.84401 -0.80919 -0.76827 -0.74894 -0.74211 -0.72779 -0.70909 -0.69923 -0.68044 -0.67743 -0.64266 -0.62665 -0.61677 -0.61606 -0.60425 -0.60141 -0.58721 -0.57870 -0.56725 -0.55976 -0.54268 -0.53055 -0.52519 -0.51705 -0.50579 -0.50311 -0.50100 -0.49696 -0.49502 -0.49307 -0.48706 -0.48262 -0.47892 -0.47820 -0.47604 -0.46411 -0.46193 -0.45351 -0.44841 -0.44438 -0.44185 -0.43460 -0.43391 -0.42973 -0.42242 -0.42035 -0.41038 -0.38810 -0.37895 -0.37651 -0.37478 -0.36959 -0.36543 -0.36352 -0.35773 -0.34917 -0.34114 -0.33618 -0.32990 -0.32610 -0.32268 -0.31266 -0.30825 -0.30425 -0.30278 -0.29495 -0.29243 -0.24957 -0.09211 -0.08069 -0.04627 -0.02696 -0.00741 -0.00287 0.00424 0.00840 0.01504 0.01664 0.02168 0.02751 0.02857 0.03057 0.03560 0.03929 0.04046 0.04422 0.04610 0.04764 0.05197 0.05398 0.05716 0.05963 0.06419 0.06699 0.06922 0.07392 0.07618 0.07827 0.08209 0.08577 0.08673 0.09178 0.09767 0.09862 0.10179 0.10498 0.10645 0.11028 0.11418 0.11639 0.11776 0.12061 0.12162 0.12704 0.13100 0.13359 0.13539 0.14092 0.14267 0.14451 0.14882 0.15001 0.15173 0.15359 0.15752 0.15872 0.16007 0.16386 0.16447 0.16685 0.16752 0.17277 0.17656 0.18037 0.18468 0.18660 0.18793 0.18962 0.19184 0.19311 0.19504 0.19727 0.20063 0.20308 0.20639 0.20905 0.21122 0.21523 0.21958 0.22001 0.22173 0.22528 0.22813 0.23063 0.23400 0.23797 0.24123 0.24336 0.24548 0.24727 0.25164 0.25396 0.25561 0.25780 0.25984 0.26191 0.26594 0.26840 0.27288 0.27305 0.27344 0.27736 0.28127 0.28260 0.28436 0.28754 0.29079 0.29472 0.29662 0.29932 0.29983 0.30477 0.30698 0.31259 0.31450 0.31544 0.31951 0.32120 0.32223 0.32350 0.32820 0.33121 0.33554 0.33881 0.34018 0.34156 0.34363 0.34636 0.34850 0.35159 0.35344 0.35648 0.36210 0.36255 0.36459 0.36865 0.37103 0.37229 0.37926 0.38156 0.38480 0.39079 0.39348 0.39649 0.40116 0.40587 0.40774 0.40965 0.41818 0.42307 0.42710 0.42830 0.43166 0.43617 0.43842 0.44331 0.44396 0.44558 0.45307 0.45753 0.46083 0.46471 0.47517 0.47824 0.48107 0.48461 0.48804 0.49263 0.49476 0.49722 0.50445 0.50904 0.51381 0.51553 0.52189 0.53040 0.53478 0.53676 0.54099 0.55278 0.56116 0.57004 0.57084 0.58004 0.58196 0.58628 0.59023 0.59784 0.60039 0.60863 0.61274 0.62082 0.62899 0.63498 0.63804 0.64551 0.64983 0.65316 0.65659 0.66133 0.66771 0.67605 0.68017 0.68256 0.68569 0.68980 0.69751 0.70312 0.70870 0.71084 0.72009 0.72781 0.73023 0.73691 0.73871 0.74139 0.74718 0.75068 0.76494 0.77009 0.77209 0.77350 0.77482 0.78080 0.79153 0.79593 0.80894 0.81474 0.82157 0.83004 0.83644 0.84811 0.85052 0.86438 0.87351 0.87644 0.88442 0.88886 0.90045 0.91157 0.91282 0.91947 0.92855 0.93418 0.93581 0.94533 0.94968 0.96200 0.97091 0.97532 0.98138 0.98357 0.98897 0.99800 1.00493 1.01494 1.01842 1.02424 1.02856 1.03505 1.03704 1.04058 1.04574 1.04981 1.05620 1.06048 1.06720 1.07399 1.08510 1.09331 1.10246 1.10774 1.11264 1.11700 1.12949 1.13758 1.14323 1.15173 1.15727 1.16108 1.16691 1.17055 1.17620 1.18385 1.19597 1.19884 1.20769 1.20884 1.21280 1.23045 1.23663 1.24690 1.25005 1.25414 1.26378 1.26465 1.27133 1.27366 1.28125 1.28876 1.29712 1.30383 1.31808 1.32771 1.32995 1.33187 1.34844 1.35063 1.35940 1.36568 1.37824 1.38151 1.39798 1.40297 1.41509 1.42162 1.42556 1.43313 1.43636 1.44434 1.44844 1.45147 1.46573 1.47326 1.48456 1.49099 1.50338 1.50422 1.51006 1.51807 1.52360 1.53019 1.53284 1.53735 1.54847 1.54996 1.55460 1.56278 1.56378 1.56881 1.58343 1.58681 1.59710 1.60660 1.60966 1.61162 1.62499 1.62937 1.63966 1.65327 1.65508 1.66055 1.66848 1.67496 1.68205 1.69095 1.69736 1.70116 1.70421 1.70862 1.71760 1.72096 1.72578 1.72759 1.73833 1.74496 1.75478 1.76592 1.77186 1.78684 1.79307 1.80372 1.80466 1.81874 1.82073 1.82738 1.83002 1.84298 1.84749 1.86915 1.87775 1.89156 1.91118 1.91768 1.92367 1.93096 1.93386 1.93822 1.94829 1.96602 1.97168 1.98668 1.99129 1.99913 2.01004 2.02765 2.03628 2.04403 2.04673 2.05671 2.06745 2.07645 2.08058 2.08654 2.09677 2.11170 2.11977 2.12227 2.12601 2.13672 2.14398 2.15912 2.16384 2.18240 2.19940 2.20571 2.21846 2.22678 2.23762 2.24930 2.26702 2.31038 2.33902 2.35588 2.36591 2.37411 2.40634 2.42738 2.43493 2.43842 2.44686 2.45366 2.46235 2.47525 2.49577 2.50693 2.51896 2.51953 2.52423 2.52798 2.53650 2.53844 2.54886 2.55975 2.56420 2.56738 2.57789 2.59201 2.60550 2.62455 2.65784 2.66412 2.66778 2.67655 2.68138 2.69945 2.70825 2.71871 2.74048 2.74878 2.75023 2.75914 2.76353 2.78161 2.78372 2.78791 2.79993 2.80270 2.80983 2.81334 2.82359 2.83083 2.83758 2.83878 2.84973 2.85338 2.85728 2.87465 2.88326 2.88538 2.88832 2.89836 2.90702 2.91424 2.92035 2.93910 2.94012 2.95373 2.97289 2.97477 2.98914 2.99173 3.01041 3.01535 3.02363 3.03168 3.04498 3.04605 3.05637 3.06509 3.07567 3.09288 3.09489 3.11625 3.13053 3.14333 3.15373 3.17588 3.20398 3.21616 3.22208 3.23516 3.23805 3.26100 3.29255 3.30384 3.34500 3.34846 3.36218 3.38015 3.39409 3.41625 3.42773 3.45757 3.47574 3.49670 3.51606 3.54440 3.55138 3.56942 3.58707 3.59892 3.60149 3.62093 3.69529 3.69792 3.70534 3.72411 3.73404 3.73610 3.75624 3.75915 3.77739 3.78174 3.79185 3.79210 3.79283 3.81574 3.85265 3.87907 3.89188 3.89964 3.91569 3.92558 3.96008 3.96510 3.96763 3.96993 3.98004 3.99366 4.02163 4.03155 4.05494 4.07084 4.07490 4.10109 4.11265 4.16390 4.18552 4.19249 4.21246 4.28976 4.36174 4.40825 4.43353 4.55377 4.59433 4.67652 4.69314 4.74692 4.91809 4.93397 4.95977 5.00698 5.01853 5.02506 5.05522 5.05951 5.08206 5.11156 5.14220 5.16378 5.17562 5.19033 5.19972 5.21258 5.27227 5.30231 5.31373 5.36011 5.38331 5.39365 5.61370 5.76438 5.82798 5.83335 5.84628 6.31155 6.35252 6.38133 6.39872 6.40101 6.47243 6.49216 6.73810 6.76214 8.19933 17.41058 17.45628 17.53672 23.50882 23.65103 23.73375 23.82991 23.84585 23.89422 23.90157 23.91787 23.92317 23.92753 23.92873 23.96478 24.02576 24.10030 24.10664 35.53298 35.59522 35.65612 35.68764 35.73129 49.86925 49.88439 49.93214 49.94627 49.97637 49.99825 50.02560 66.74341 66.76268 66.82273 189.31249 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 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 0.599992 -0.066480 -0.056426 -0.134116 -0.160096 -0.192457 -0.070025 -0.298729 -0.349956 -0.213185 -0.225319 0.439354 -0.354156 -0.365964 -0.135314 -0.210593 -0.991647 0.440988 -0.411834 0.040560 -0.303268 -0.265493 0.770760 0.172097 -0.262093 0.380067 0.475939 -0.590869 -0.233118 -0.251011 -0.260785 0.198360 0.200745 0.389655 0.171725 0.184285 0.186684 0.192159 0.184660 0.179364 0.180592 0.191763 0.185043 0.188790 0.449353 0.00000 -2.5576 3.8147 4.0607 6.1304 -161.6509 -174.2536 -192.5651 8.1822 29.4737 -4.3583 14.5056 1.9029 -16.4085 8.1822 29.4737 -4.3583 -72.1138 66.1098 42.7352 47.6468 12.3622 12.1612 -58.8449 8.8382 15.9094 15.1988 -10723.5992 -3443.8955 -1847.3854 -683.0068 830.5298 83.2758 -12.9882 104.6488 -39.8862 -2302.6063 -2218.5763 -892.8794 -21.8034 49.0551 -23.9128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-03-19T00:00:00.000 0 Wavefunction flupyrsulfuron_methyl_Na CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6354754 RMSD=4.568e-09 Dipole=1.4920868,-1.8933267,-0.078878 Quadrupole=-4.4154714,1.7528703,2.6626011,21.4153945,-13.7007362,-0.305422 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8175266003 1.0155290819 1.2115870734 0 1.004723834 -1.4975800045 -2.4846654197 0 1.6124340731 -2.3126372437 -0.565536713 0 0.7020436257 -3.6086153619 -2.0576147586 0 -2.9947687338 1.8093746772 0.8844189898 0 -1.4617004018 0.7584894491 2.6064318585 0 -4.2605707444 -0.546865466 2.0122652709 0 -5.4717320705 -0.9951591742 0.1605543882 0 -1.2234435695 2.030110202 -1.579576573 0 5.5987256552 1.6700027862 -1.4566863761 0 3.364923598 0.6694619039 2.5275012994 0 -0.7566885207 -0.9439587898 -0.2170366972 0 -0.4432179369 1.7284321718 0.5687195615 0 1.0176082904 2.0733322207 -1.2274904946 0 3.3029561362 1.8888602649 -1.3505572183 0 2.180104569 1.3971977636 0.6883650166 0 -1.9118940994 -0.5831094074 0.2963351584 0 -3.1042993916 -1.29813121 0.1307675626 0 -0.7138625066 -2.0531556504 -0.9523474112 0 -3.0434675286 -2.4361919144 -0.6719823181 0 -1.8296142743 -2.8316197006 -1.2260162044 0 -4.4158292603 -0.9234055323 0.7488111654 0 0.6561414617 -2.3757152397 -1.5149865113 0 -0.2900808944 1.9413873751 -0.8001793876 0 2.2196702037 1.7742265763 -0.5873443815 0 4.4616881276 1.5801269142 -0.7581947539 0 3.3508139737 1.0782548603 1.2560384095 0 4.5546675755 1.1562897208 0.5673583176 0 -5.434607061 -0.0421459664 2.7001464075 0 5.5338794367 2.0975574791 -2.8357486471 0 2.1017998759 0.5452964483 3.2238028792 0 -3.9448157537 -3.0099379883 -0.8492799956 0 -1.759963501 -3.7144864292 -1.8464505425 0 1.100676718 2.2891535656 -2.2147624942 0 5.4987376496 0.9005238122 1.0253226948 0 -6.1841669035 -0.8300566574 2.7820024886 0 -5.0790896685 0.2575948003 3.682902032 0 -5.8379702901 0.8130555635 2.1569449193 0 6.5663456318 2.0848421017 -3.1802615578 0 5.1243599324 3.1066021877 -2.9072840462 0 4.9298967929 1.4061310672 -3.4256595126 0 1.4545077367 -0.1730161456 2.7180912497 0 2.3641266482 0.1804978845 4.2149192256 0 1.6071486388 1.5147965546 3.30046177 0 0.4367689232 1.4862761733 1.0624758598 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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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=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flupyrsulfuron_methyl_Na CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 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 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 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 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3627.2812498443 45 45 45 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 -0.0547813708 PCM SMD-Coulomb. 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7864,-1.5192,-.2899;-1.077,2.9207,-.4676;-1.0823,2.2498,1.598;-.2218,4.1813,1.0848;2.661,-1.9242,-1.3827;1.788,-2.2572,.9725;4.631,-.9869,.5321;5.5124,.551,-.866;.4254,-.368,-2.7384;-5.9661,.0433,-.3581;-2.8052,-1.9769,2.4334;.9332,.9253,.2598;.1851,-1.5664,-.7837;-1.648,-.5621,-1.8374;-3.8077,-.2665,-1.1163;-2.2141,-1.3147,.3055;2.0552,.2744,.046;3.3203,.8739,.0215;.9963,2.241,.4543;3.3592,2.257,.1919;2.181,2.9628,.4165;4.6092,.1371,-.1739;-.349,2.904,.6738;-.2859,-.7963,-1.8456;-2.5955,-.7323,-.8287;-4.7214,-.3989,-.1485;-3.1419,-1.4225,1.2658;-4.4456,-.9759,1.091;5.7735,-1.8622,.3453;-6.2805,.6546,-1.6294;-1.433,-2.3965,2.625;4.3125,2.7698,.1575;2.1902,4.0348,.5571;-1.9758,-.0535,-2.6511;-5.194,-1.064,1.8645;6.6834,-1.3608,.677;5.5653,-2.7337,.9611;5.8532,-2.1411,-.7059;-7.3307,.9306,-1.5538;-6.1345,-.0559,-2.4449;-5.667,1.5422,-1.7925;-.7552,-1.5472,2.5257;-1.3995,-2.7862,3.6405;-1.1671,-3.1805,1.9142;-.4981,-1.6909,-.0127; 0.2269828 0.0937504 0.0809867 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= 774 RedAO= T EigKep= 1.32D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.77D-07 NBFU= 772 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= 783 782 783 783 783 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63547541978 -2078.63547542 1 2.072131048811e+03 -1.214438008354e+04 4.366376696320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8478 322.22 0.0006 0.000 119 120 0.70614 -2078.49407182 2 Singlet-A 4.1154 301.27 0.0089 0.000 119 121 0.70566 3 Singlet-A 4.6461 266.86 0.0068 0.000 113 120 0.25922 114 120 0.13782 115 120 0.13208 116 120 0.59267 117 120 0.10301 4 Singlet-A 4.9697 249.48 0.1537 0.000 112 121 0.13838 113 121 -0.13847 114 121 -0.11864 115 121 -0.10705 116 121 -0.36748 119 122 0.50890 5 Singlet-A 4.9834 248.79 0.0528 0.000 113 121 0.10525 116 121 0.25577 117 120 -0.28774 118 120 0.47176 119 122 0.25705 6 Singlet-A 4.9986 248.04 0.1009 0.000 112 121 0.10470 113 121 -0.14337 114 121 -0.14301 115 121 -0.12124 116 121 -0.27741 117 120 -0.16128 117 121 -0.10337 118 120 0.40216 119 122 -0.36393 7 Singlet-A 5.0263 246.67 0.0067 0.000 112 120 -0.25002 114 120 0.14318 115 120 0.11074 116 120 -0.18332 117 120 0.50706 118 120 0.26326 119 122 0.11997 8 Singlet-A 5.0814 243.99 0.0433 0.000 109 120 -0.13125 112 120 -0.24702 114 120 0.35009 115 120 0.36903 117 120 -0.30476 118 120 -0.16425 9 Singlet-A 5.1701 239.81 0.0139 0.000 109 120 -0.16558 112 120 0.32708 112 121 -0.12067 113 120 0.20733 113 121 0.14393 114 121 0.30763 115 120 0.11431 115 121 0.23471 116 120 -0.14583 116 121 -0.25360 10 Singlet-A 5.2145 237.77 0.0527 0.000 117 121 -0.25916 118 121 0.50221 118 122 0.18256 119 122 0.11134 119 123 -0.34456 PT68948.500S 2022-03-19T04:24:40.000 -89.09991 -24.73396 -24.73067 -24.72944 -19.19147 -19.17828 -19.17640 -19.14816 -19.14811 -19.13902 -19.12376 -14.37603 -14.37276 -14.36767 -14.33257 -14.32645 -10.45076 -10.34321 -10.33440 -10.31060 -10.29627 -10.29399 -10.28439 -10.26936 -10.24434 -10.23102 -10.22527 -10.22488 -10.22172 -10.22062 -10.18376 -8.16092 -6.12403 -6.12313 -6.12194 -1.33827 -1.25175 -1.24749 -1.15522 -1.13536 -1.10438 -1.09810 -1.09120 -1.04904 -1.04242 -1.02578 -1.01337 -0.96091 -0.93557 -0.90810 -0.86126 -0.84401 -0.80919 -0.76827 -0.74894 -0.74211 -0.72779 -0.70909 -0.69923 -0.68044 -0.67743 -0.64266 -0.62665 -0.61677 -0.61606 -0.60425 -0.60141 -0.58721 -0.57870 -0.56725 -0.55976 -0.54268 -0.53055 -0.52519 -0.51705 -0.50579 -0.50311 -0.50100 -0.49696 -0.49502 -0.49307 -0.48706 -0.48262 -0.47892 -0.47820 -0.47604 -0.46411 -0.46193 -0.45351 -0.44841 -0.44438 -0.44185 -0.43460 -0.43391 -0.42973 -0.42242 -0.42035 -0.41038 -0.38810 -0.37895 -0.37651 -0.37478 -0.36959 -0.36543 -0.36352 -0.35773 -0.34917 -0.34114 -0.33618 -0.32990 -0.32610 -0.32268 -0.31266 -0.30825 -0.30425 -0.30278 -0.29495 -0.29243 -0.24957 -0.09211 -0.08069 -0.04627 -0.02696 -0.00741 -0.00287 0.00424 0.00840 0.01504 0.01664 0.02168 0.02751 0.02857 0.03057 0.03560 0.03929 0.04046 0.04422 0.04610 0.04764 0.05197 0.05398 0.05716 0.05963 0.06419 0.06699 0.06922 0.07392 0.07618 0.07827 0.08209 0.08577 0.08673 0.09178 0.09767 0.09862 0.10179 0.10498 0.10645 0.11028 0.11418 0.11639 0.11776 0.12061 0.12162 0.12704 0.13100 0.13359 0.13539 0.14092 0.14267 0.14451 0.14882 0.15001 0.15173 0.15359 0.15752 0.15872 0.16007 0.16386 0.16447 0.16685 0.16752 0.17277 0.17656 0.18037 0.18468 0.18660 0.18793 0.18962 0.19184 0.19311 0.19504 0.19727 0.20063 0.20308 0.20639 0.20905 0.21122 0.21523 0.21958 0.22001 0.22173 0.22528 0.22813 0.23063 0.23400 0.23797 0.24123 0.24336 0.24548 0.24727 0.25164 0.25396 0.25561 0.25780 0.25984 0.26191 0.26594 0.26840 0.27288 0.27305 0.27344 0.27736 0.28127 0.28260 0.28436 0.28754 0.29079 0.29472 0.29662 0.29932 0.29983 0.30477 0.30698 0.31259 0.31450 0.31544 0.31951 0.32120 0.32223 0.32350 0.32820 0.33121 0.33554 0.33881 0.34018 0.34156 0.34363 0.34636 0.34850 0.35159 0.35344 0.35648 0.36210 0.36255 0.36459 0.36865 0.37103 0.37229 0.37926 0.38156 0.38480 0.39079 0.39348 0.39649 0.40116 0.40587 0.40774 0.40965 0.41818 0.42307 0.42710 0.42830 0.43166 0.43617 0.43842 0.44331 0.44396 0.44558 0.45307 0.45753 0.46083 0.46471 0.47517 0.47824 0.48107 0.48461 0.48804 0.49263 0.49476 0.49722 0.50445 0.50904 0.51381 0.51553 0.52189 0.53040 0.53478 0.53676 0.54099 0.55278 0.56116 0.57004 0.57084 0.58004 0.58196 0.58628 0.59023 0.59784 0.60039 0.60863 0.61274 0.62082 0.62899 0.63498 0.63804 0.64551 0.64983 0.65316 0.65659 0.66133 0.66771 0.67605 0.68017 0.68256 0.68569 0.68980 0.69751 0.70312 0.70870 0.71084 0.72009 0.72781 0.73023 0.73691 0.73871 0.74139 0.74718 0.75068 0.76494 0.77009 0.77209 0.77350 0.77482 0.78080 0.79153 0.79593 0.80894 0.81474 0.82157 0.83004 0.83644 0.84811 0.85052 0.86438 0.87351 0.87644 0.88442 0.88886 0.90045 0.91157 0.91282 0.91947 0.92855 0.93418 0.93581 0.94533 0.94968 0.96200 0.97091 0.97532 0.98138 0.98357 0.98897 0.99800 1.00493 1.01494 1.01842 1.02424 1.02856 1.03505 1.03704 1.04058 1.04574 1.04981 1.05620 1.06048 1.06720 1.07399 1.08510 1.09331 1.10246 1.10774 1.11264 1.11700 1.12949 1.13758 1.14323 1.15173 1.15727 1.16108 1.16691 1.17055 1.17620 1.18385 1.19597 1.19884 1.20769 1.20884 1.21280 1.23045 1.23663 1.24690 1.25005 1.25414 1.26378 1.26465 1.27133 1.27366 1.28125 1.28876 1.29712 1.30383 1.31808 1.32771 1.32995 1.33187 1.34844 1.35063 1.35940 1.36568 1.37824 1.38151 1.39798 1.40297 1.41509 1.42162 1.42556 1.43313 1.43636 1.44434 1.44844 1.45147 1.46573 1.47326 1.48456 1.49099 1.50338 1.50422 1.51006 1.51807 1.52360 1.53019 1.53284 1.53735 1.54847 1.54996 1.55460 1.56278 1.56378 1.56881 1.58343 1.58681 1.59710 1.60660 1.60966 1.61162 1.62499 1.62937 1.63966 1.65327 1.65508 1.66055 1.66848 1.67496 1.68205 1.69095 1.69736 1.70116 1.70421 1.70862 1.71760 1.72096 1.72578 1.72759 1.73833 1.74496 1.75478 1.76592 1.77186 1.78684 1.79307 1.80372 1.80466 1.81874 1.82073 1.82738 1.83002 1.84298 1.84749 1.86915 1.87775 1.89156 1.91118 1.91768 1.92367 1.93096 1.93386 1.93822 1.94829 1.96602 1.97168 1.98668 1.99129 1.99913 2.01004 2.02765 2.03628 2.04403 2.04673 2.05671 2.06745 2.07645 2.08058 2.08654 2.09677 2.11170 2.11977 2.12227 2.12601 2.13672 2.14398 2.15912 2.16384 2.18240 2.19940 2.20571 2.21846 2.22678 2.23762 2.24930 2.26702 2.31038 2.33902 2.35588 2.36591 2.37411 2.40634 2.42738 2.43493 2.43842 2.44686 2.45366 2.46235 2.47525 2.49577 2.50693 2.51896 2.51953 2.52423 2.52798 2.53650 2.53844 2.54886 2.55975 2.56420 2.56738 2.57789 2.59201 2.60550 2.62455 2.65784 2.66412 2.66778 2.67655 2.68138 2.69945 2.70825 2.71871 2.74048 2.74878 2.75023 2.75914 2.76353 2.78161 2.78372 2.78791 2.79993 2.80270 2.80983 2.81334 2.82359 2.83083 2.83758 2.83878 2.84973 2.85338 2.85728 2.87465 2.88326 2.88538 2.88832 2.89836 2.90702 2.91424 2.92035 2.93910 2.94012 2.95373 2.97289 2.97477 2.98914 2.99173 3.01041 3.01535 3.02363 3.03168 3.04498 3.04605 3.05637 3.06509 3.07567 3.09288 3.09489 3.11625 3.13053 3.14333 3.15373 3.17588 3.20398 3.21616 3.22208 3.23516 3.23805 3.26100 3.29255 3.30384 3.34500 3.34846 3.36218 3.38015 3.39409 3.41625 3.42773 3.45757 3.47574 3.49670 3.51606 3.54440 3.55138 3.56942 3.58707 3.59892 3.60149 3.62093 3.69529 3.69792 3.70534 3.72411 3.73404 3.73610 3.75624 3.75915 3.77739 3.78174 3.79185 3.79210 3.79283 3.81574 3.85265 3.87907 3.89188 3.89964 3.91569 3.92558 3.96008 3.96510 3.96763 3.96993 3.98004 3.99366 4.02163 4.03155 4.05494 4.07084 4.07490 4.10109 4.11265 4.16390 4.18552 4.19249 4.21246 4.28976 4.36174 4.40825 4.43353 4.55377 4.59433 4.67652 4.69314 4.74692 4.91809 4.93397 4.95977 5.00698 5.01853 5.02506 5.05522 5.05951 5.08206 5.11156 5.14220 5.16378 5.17562 5.19033 5.19972 5.21258 5.27227 5.30231 5.31373 5.36011 5.38331 5.39365 5.61370 5.76438 5.82798 5.83335 5.84628 6.31155 6.35252 6.38133 6.39872 6.40101 6.47243 6.49216 6.73810 6.76214 8.19933 17.41058 17.45628 17.53672 23.50882 23.65103 23.73375 23.82991 23.84585 23.89422 23.90157 23.91787 23.92317 23.92753 23.92873 23.96478 24.02576 24.10030 24.10664 35.53298 35.59522 35.65612 35.68764 35.73129 49.86925 49.88439 49.93214 49.94627 49.97637 49.99825 50.02560 66.74341 66.76268 66.82273 189.31249 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 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 0.599992 -0.066480 -0.056426 -0.134116 -0.160096 -0.192457 -0.070025 -0.298729 -0.349956 -0.213185 -0.225319 0.439354 -0.354156 -0.365964 -0.135314 -0.210593 -0.991647 0.440988 -0.411834 0.040560 -0.303268 -0.265493 0.770760 0.172097 -0.262093 0.380067 0.475939 -0.590869 -0.233118 -0.251011 -0.260785 0.198360 0.200745 0.389655 0.171725 0.184285 0.186684 0.192159 0.184660 0.179364 0.180592 0.191763 0.185043 0.188790 0.449353 -0.00000 -2.5576 3.8147 4.0607 6.1304 -161.6509 -174.2536 -192.5651 8.1822 29.4737 -4.3583 14.5056 1.9029 -16.4085 8.1822 29.4737 -4.3583 -72.1138 66.1098 42.7352 47.6468 12.3622 12.1612 -58.8449 8.8382 15.9094 15.1988 -10723.5992 -3443.8955 -1847.3854 -683.0068 830.5298 83.2758 -12.9882 104.6488 -39.8862 -2302.6063 -2218.5763 -892.8794 -21.8034 49.0551 -23.9128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-03-19T00:00:00.000 0 Electronic spectrum flupyrsulfuron_methyl_Na CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6354754 RMSD=5.080e-09 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8175266003 1.0155290819 1.2115870734 0 1.004723834 -1.4975800045 -2.4846654197 0 1.6124340731 -2.3126372437 -0.565536713 0 0.7020436257 -3.6086153619 -2.0576147586 0 -2.9947687338 1.8093746772 0.8844189898 0 -1.4617004018 0.7584894491 2.6064318585 0 -4.2605707444 -0.546865466 2.0122652709 0 -5.4717320705 -0.9951591742 0.1605543882 0 -1.2234435695 2.030110202 -1.579576573 0 5.5987256552 1.6700027862 -1.4566863761 0 3.364923598 0.6694619039 2.5275012994 0 -0.7566885207 -0.9439587898 -0.2170366972 0 -0.4432179369 1.7284321718 0.5687195615 0 1.0176082904 2.0733322207 -1.2274904946 0 3.3029561362 1.8888602649 -1.3505572183 0 2.180104569 1.3971977636 0.6883650166 0 -1.9118940994 -0.5831094074 0.2963351584 0 -3.1042993916 -1.29813121 0.1307675626 0 -0.7138625066 -2.0531556504 -0.9523474112 0 -3.0434675286 -2.4361919144 -0.6719823181 0 -1.8296142743 -2.8316197006 -1.2260162044 0 -4.4158292603 -0.9234055323 0.7488111654 0 0.6561414617 -2.3757152397 -1.5149865113 0 -0.2900808944 1.9413873751 -0.8001793876 0 2.2196702037 1.7742265763 -0.5873443815 0 4.4616881276 1.5801269142 -0.7581947539 0 3.3508139737 1.0782548603 1.2560384095 0 4.5546675755 1.1562897208 0.5673583176 0 -5.434607061 -0.0421459664 2.7001464075 0 5.5338794367 2.0975574791 -2.8357486471 0 2.1017998759 0.5452964483 3.2238028792 0 -3.9448157537 -3.0099379883 -0.8492799956 0 -1.759963501 -3.7144864292 -1.8464505425 0 1.100676718 2.2891535656 -2.2147624942 0 5.4987376496 0.9005238122 1.0253226948 0 -6.1841669035 -0.8300566574 2.7820024886 0 -5.0790896685 0.2575948003 3.682902032 0 -5.8379702901 0.8130555635 2.1569449193 0 6.5663456318 2.0848421017 -3.1802615578 0 5.1243599324 3.1066021877 -2.9072840462 0 4.9298967929 1.4061310672 -3.4256595126 0 1.4545077367 -0.1730161456 2.7180912497 0 2.3641266482 0.1804978845 4.2149192256 0 1.6071486388 1.5147965546 3.30046177 0 0.4367689232 1.4862761733 1.0624758598 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8175,1.0155,1.2116;1.0047,-1.4976,-2.4847;1.6124,-2.3126,-.5655;.702,-3.6086,-2.0576;-2.9948,1.8094,.8844;-1.4617,.7585,2.6064;-4.2606,-.5469,2.0123;-5.4717,-.9952,.1606;-1.2234,2.0301,-1.5796;5.5987,1.67,-1.4567;3.3649,.6695,2.5275;-.7567,-.944,-.217;-.4432,1.7284,.5687;1.0176,2.0733,-1.2275;3.303,1.8889,-1.3506;2.1801,1.3972,.6884;-1.9119,-.5831,.2963;-3.1043,-1.2981,.1308;-.7139,-2.0532,-.9523;-3.0435,-2.4362,-.672;-1.8296,-2.8316,-1.226;-4.4158,-.9234,.7488;.6561,-2.3757,-1.515;-.2901,1.9414,-.8002;2.2197,1.7742,-.5873;4.4617,1.5801,-.7582;3.3508,1.0783,1.256;4.5547,1.1563,.5674;-5.4346,-.0421,2.7001;5.5339,2.0976,-2.8357;2.1018,.5453,3.2238;-3.9448,-3.0099,-.8493;-1.76,-3.7145,-1.8465;1.1007,2.2892,-2.2148;5.4987,.9005,1.0253;-6.1842,-.8301,2.782;-5.0791,.2576,3.6829;-5.838,.8131,2.1569;6.5663,2.0848,-3.1803;5.1244,3.1066,-2.9073;4.9299,1.4061,-3.4257;1.4545,-.173,2.7181;2.3641,.1805,4.2149;1.6071,1.5148,3.3005;.4368,1.4863,1.0625; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flupyrsulfuron_methyl_Na CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 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 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 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 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1343 A 1343 1966 1529 119 119 3627.2812498443 45 45 45 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 -0.0547813708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.286123 0.000000 5.098970 2.171793 0.000000 6.198276 2.174962 2.175929 0.000000 1.457096 6.187295 6.349777 7.188644 0.000000 1.462284 6.090351 5.379917 6.745867 2.533769 0.000000 3.008426 6.989247 6.652458 7.110962 2.902785 3.144942 0.000000 4.301250 7.013850 7.242124 7.061582 3.811133 5.013776 2.257590 0.000000 3.028680 4.269486 5.284878 5.977562 3.042629 4.381376 5.363420 5.498024 0.000000 7.908781 5.674079 5.704918 7.225124 8.907769 8.196914 10.684281 11.501026 6.832772 0.000000 5.358095 5.948817 4.640153 6.812941 6.666694 4.828090 7.739062 9.298381 6.306549 4.675971 0.000000 2.646873 2.924245 2.758165 3.551904 3.715246 3.371550 4.171889 4.730416 3.304461 6.982895 5.208004 0.000000 1.676375 4.671921 4.673594 6.057502 2.572281 2.475958 4.672578 5.733280 2.305415 6.372658 4.411370 2.803097 0.000000 3.886649 3.785772 4.475347 5.750932 4.541916 4.751289 6.724628 7.311214 2.268953 4.604546 4.645504 3.643239 2.340799 0.000000 5.791946 4.246887 4.596379 6.122656 6.683021 6.295828 8.628341 9.359283 4.534390 2.308619 4.065724 5.078430 4.212266 2.296081 0.000000 4.049752 4.453019 3.956943 5.897731 5.194963 4.165294 6.856704 8.034461 4.138632 4.045076 2.305606 3.863356 2.646857 2.340739 2.379019 0.000000 1.844515 4.132418 4.019326 4.639767 2.691178 2.709079 2.908954 3.586177 3.289670 8.034862 5.864456 1.314634 2.752168 4.238008 6.001462 4.562867 0.000000 2.859542 4.874868 4.874591 4.961411 3.199466 3.613410 2.332680 2.386926 4.188089 9.331263 7.174023 2.399517 4.053794 5.495612 7.307815 5.958241 1.400178 0.000000 3.913759 2.368586 2.372469 2.376102 4.847204 4.596686 4.861788 4.999523 4.162469 7.346090 6.013193 1.331478 4.085009 4.483480 5.642065 4.792903 2.270578 2.730822 0.000000 4.118876 4.533725 4.658757 4.162140 4.522123 4.843137 3.500868 2.943834 4.907552 9.600213 7.807001 2.768229 5.064063 6.093992 7.709970 6.620508 2.377396 1.394019 2.377474 0.000000 4.554406 3.375994 3.543060 2.775711 5.229756 5.264210 4.649314 4.308154 4.912114 8.688961 7.302718 2.394258 5.092862 5.671440 6.974362 6.133971 2.716638 2.411902 1.387733 1.391674 0.000000 3.274875 6.337779 6.324352 6.424874 3.083162 3.873810 1.327480 1.210837 4.933150 10.577396 8.138862 3.784521 4.779782 6.512177 8.479141 6.992510 2.567144 1.497501 4.227864 2.488082 3.772232 0.000000 5.005375 1.353849 1.349048 1.347811 6.049898 5.594156 6.321412 6.501093 4.790439 6.387517 5.740410 2.393886 4.732277 4.472956 5.021879 4.627320 3.617890 4.243891 1.515757 3.794920 2.543685 5.740982 0.000000 2.690262 4.042340 4.665977 5.776503 3.189143 3.791694 5.464983 6.032895 1.219220 5.931500 5.103951 2.980436 1.393802 1.382047 3.635325 2.934914 3.194637 4.391010 4.019841 5.173082 5.033199 5.256254 4.477015 0.000000 4.484499 3.972485 4.131787 5.782722 5.418274 4.978395 7.357918 8.208929 3.592358 3.490649 3.497767 4.047761 2.903369 1.394347 1.330091 1.330846 4.838155 6.188677 4.836083 6.740579 6.165908 7.286452 4.530691 2.524300 0.000000 6.605100 4.939998 4.827937 6.538078 7.638683 6.861657 9.395602 10.302865 5.761760 1.337469 3.581620 5.821968 5.083385 3.510723 1.337486 2.707697 6.812795 8.143635 6.326513 8.512674 7.698237 9.346072 5.541083 4.765667 2.256880 0.000000 5.168912 5.111940 4.223535 6.321632 6.398364 5.008603 7.819595 9.128880 5.465398 3.572415 1.335638 4.809457 3.910219 3.549922 2.730149 1.339604 5.601541 6.970074 5.586080 7.546883 6.948709 8.036459 5.183604 4.269560 2.271987 2.354369 0.000000 6.406224 5.381447 4.687605 6.666147 7.584262 6.364963 9.093785 10.262695 6.225710 2.334677 2.344068 5.765139 5.030528 4.071024 2.404546 2.389818 6.701894 8.054475 6.353539 8.495502 7.738131 9.210205 5.657714 5.094912 2.677199 1.394767 1.389112 0.000000 4.051883 8.394376 8.092009 8.544851 3.560591 4.053861 1.451304 2.712774 6.351706 11.914073 8.829945 5.586246 5.708931 7.844276 9.822525 8.006423 4.298890 3.689111 6.298436 4.777055 6.015970 2.371125 7.765958 6.530914 8.526123 10.607948 8.973537 10.284485 0.000000 8.461376 5.793231 6.323086 7.517482 9.309164 8.963736 11.243997 11.818046 6.873422 1.445275 5.958882 7.461884 6.888567 4.794141 2.688190 4.915047 8.510903 9.744180 7.733686 9.940204 9.006057 10.998727 6.748845 6.171422 4.017941 2.394485 4.748418 3.664148 12.471253 0.000000 4.430717 6.161455 4.771411 6.863503 5.748532 3.622862 6.568135 8.313536 6.027800 5.949826 1.447665 4.714681 3.863469 4.829532 4.916575 2.675876 5.094419 6.329973 5.667463 7.109163 6.830847 7.124757 5.751379 4.884936 4.006121 4.743021 2.390853 3.666957 7.577383 7.134904 0.000000 4.997691 5.427675 5.608009 4.838573 5.209038 5.684088 3.788782 2.722237 5.774191 10.646594 8.852848 3.851254 6.060038 7.113953 8.762403 7.700769 3.366705 2.144118 3.371219 1.083073 2.155877 2.670087 4.691930 6.154277 7.807543 9.578429 8.623914 9.571078 4.860627 10.948892 8.111181 0.000000 5.632757 3.600762 3.870270 2.473313 6.284539 6.318594 5.583596 5.019964 5.775765 9.126607 8.038341 3.367102 6.098543 6.449563 7.568128 6.933884 3.797385 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7.565042 8.180364 7.310317 7.502878 1.791973 1.785945 0.000000 2.307745 4.669923 4.297017 5.980239 3.451311 2.552971 5.205839 6.471582 3.167413 5.746802 3.374548 2.994584 1.037695 2.434328 3.768266 1.785249 3.222661 4.600018 4.232144 5.523237 5.386828 5.427031 4.648270 2.050591 2.446131 4.418555 2.948831 4.160664 6.284194 6.445956 2.886019 6.562700 6.351017 3.438848 5.095882 7.222116 6.229044 6.404954 7.478691 6.352791 6.351219 2.555407 3.918886 2.525704 0.000000 C15H14F3N5O7S 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 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7864,-1.5192,-.2899;-1.077,2.9207,-.4676;-1.0823,2.2498,1.598;-.2218,4.1813,1.0848;2.661,-1.9242,-1.3827;1.788,-2.2572,.9725;4.631,-.9869,.5321;5.5124,.551,-.866;.4254,-.368,-2.7384;-5.9661,.0433,-.3581;-2.8052,-1.9769,2.4334;.9332,.9253,.2598;.1851,-1.5664,-.7837;-1.648,-.5621,-1.8374;-3.8077,-.2665,-1.1163;-2.2141,-1.3147,.3055;2.0552,.2744,.046;3.3203,.8739,.0215;.9963,2.241,.4543;3.3592,2.257,.1919;2.181,2.9628,.4165;4.6092,.1371,-.1739;-.349,2.904,.6738;-.2859,-.7963,-1.8456;-2.5955,-.7323,-.8287;-4.7214,-.3989,-.1485;-3.1419,-1.4225,1.2658;-4.4456,-.9759,1.091;5.7735,-1.8622,.3453;-6.2805,.6546,-1.6294;-1.433,-2.3965,2.625;4.3125,2.7698,.1575;2.1902,4.0348,.5571;-1.9758,-.0535,-2.6511;-5.194,-1.064,1.8645;6.6834,-1.3608,.677;5.5653,-2.7337,.9611;5.8532,-2.1411,-.7059;-7.3307,.9306,-1.5538;-6.1345,-.0559,-2.4449;-5.667,1.5422,-1.7925;-.7552,-1.5472,2.5257;-1.3995,-2.7862,3.6405;-1.1671,-3.1805,1.9142;-.4981,-1.6909,-.0127; 0.2269828 0.0937504 0.0809867 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= 1343 RedAO= T EigKep= 1.23D-06 NBF= 1343 NBsUse= 1340 1.00D-06 EigRej= 9.63D-07 NBFU= 1340 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= 1463 1463 1463 1463 1463 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63984457126 -2078.72060686231 -0.080762291051 -2078.79742990341 -0.076823041091 -2078.80325196911 -0.005822065701 -2078.80354044611 -0.000288477000 -2078.80356399286 -0.000023546752 -2078.80356722172 -0.000003228861 -2078.80356753408 -0.000000312360 -2078.80356756809 -0.000000034005 -2078.80356757077 -0.000000002683 -2078.80356757151 -0.000000000737 -2078.80356757178 -0.000000000273 -2078.80356757155 0.000000000229 -2078.80356757 13 2.071420226110e+03 -1.214504789228e+04 4.367587235608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242006953 LenY= 4239667583 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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1.15693 1.16211 1.16501 1.16837 1.17237 1.17547 1.17598 1.18351 1.18582 1.18852 1.19128 1.19930 1.20493 1.20760 1.21124 1.21407 1.21681 1.22027 1.22618 1.22793 1.22934 1.23110 1.23464 1.24001 1.24361 1.24544 1.24739 1.25071 1.25631 1.25977 1.26148 1.26333 1.27417 1.27485 1.27715 1.28391 1.28912 1.29317 1.29604 1.29854 1.30148 1.30400 1.30574 1.31326 1.31845 1.32286 1.32405 1.33217 1.33913 1.33966 1.34263 1.34726 1.35088 1.35664 1.36421 1.36600 1.37036 1.37200 1.37543 1.37735 1.38474 1.38661 1.39010 1.39488 1.40041 1.40415 1.40725 1.40865 1.41920 1.42200 1.42953 1.43040 1.44113 1.44511 1.44596 1.45086 1.45380 1.45774 1.45941 1.46732 1.47073 1.47402 1.48001 1.48636 1.48770 1.49526 1.50144 1.50285 1.50697 1.50980 1.51519 1.52256 1.52723 1.53443 1.53764 1.54196 1.54527 1.55353 1.55677 1.56648 1.56926 1.57475 1.57638 1.58404 1.59985 1.60441 1.60798 1.61431 1.61679 1.61797 1.62987 1.63547 1.64435 1.64729 1.65354 1.66199 1.66715 1.67603 1.67748 1.68776 1.69346 1.69699 1.69808 1.70551 1.70986 1.72016 1.72567 1.73960 1.74268 1.74848 1.75341 1.76587 1.76983 1.78266 1.78602 1.78859 1.79295 1.79685 1.80837 1.80988 1.81888 1.82102 1.82959 1.83323 1.83808 1.85227 1.85327 1.86081 1.86327 1.86864 1.88535 1.88918 1.90165 1.90628 1.91633 1.91848 1.92487 1.92717 1.93696 1.94372 1.94984 1.95314 1.95876 1.96382 1.96862 1.97431 1.98289 1.98826 1.98912 1.99294 2.00422 2.01112 2.01574 2.02155 2.03046 2.03381 2.04310 2.05229 2.06497 2.06652 2.07558 2.07862 2.08099 2.09544 2.10169 2.10486 2.10776 2.11540 2.11881 2.12957 2.13351 2.13782 2.15662 2.16471 2.16668 2.17573 2.18093 2.18353 2.19506 2.19808 2.20210 2.21428 2.21977 2.22960 2.23183 2.24053 2.24160 2.24434 2.25732 2.26417 2.27439 2.27794 2.28245 2.29235 2.30728 2.31390 2.32351 2.33528 2.34267 2.35930 2.38243 2.38871 2.39394 2.40866 2.41250 2.41932 2.42917 2.44798 2.46210 2.46753 2.46981 2.48152 2.49908 2.51450 2.51615 2.52711 2.52988 2.54040 2.54903 2.56800 2.57695 2.59772 2.60086 2.61069 2.61966 2.62735 2.63615 2.64797 2.65129 2.65533 2.67400 2.69101 2.70949 2.71249 2.72573 2.74045 2.74677 2.75560 2.76236 2.76590 2.77100 2.77602 2.78732 2.79877 2.80692 2.81412 2.81969 2.82511 2.83666 2.84695 2.85837 2.86331 2.86993 2.87955 2.88479 2.89334 2.89904 2.90434 2.90694 2.90949 2.91490 2.91956 2.92541 2.92979 2.93217 2.94187 2.94738 2.95625 2.96282 2.96642 2.97426 2.97697 2.98153 2.99232 2.99978 3.00346 3.01410 3.01627 3.02121 3.02626 3.03190 3.03619 3.04196 3.05354 3.05798 3.06845 3.06959 3.08066 3.08956 3.09306 3.09655 3.10543 3.11293 3.11888 3.12499 3.13056 3.13688 3.15568 3.17006 3.17278 3.18067 3.18898 3.19762 3.20419 3.21265 3.22694 3.23119 3.24189 3.25213 3.25853 3.26648 3.27531 3.27696 3.28501 3.29780 3.30063 3.30708 3.31415 3.32110 3.33083 3.33519 3.33797 3.34585 3.35400 3.35935 3.36246 3.36710 3.37964 3.38420 3.38931 3.40472 3.41112 3.41599 3.43002 3.43329 3.43902 3.44999 3.45739 3.48273 3.49136 3.49286 3.49677 3.50560 3.51294 3.51480 3.52433 3.52967 3.53391 3.54315 3.54744 3.55069 3.55331 3.55913 3.56322 3.57060 3.57429 3.58158 3.58276 3.58950 3.59838 3.60326 3.60973 3.61623 3.62012 3.62815 3.63164 3.64063 3.64737 3.65142 3.65618 3.66229 3.67571 3.67732 3.68411 3.68802 3.70007 3.70229 3.71131 3.71372 3.71588 3.72310 3.72526 3.74362 3.74910 3.76447 3.77770 3.78346 3.78605 3.80017 3.80453 3.81058 3.82402 3.83117 3.83240 3.84644 3.84880 3.86347 3.87023 3.87716 3.88203 3.89701 3.91339 3.92749 3.93204 3.93821 3.94879 3.95386 3.95898 3.96470 3.97192 3.98490 3.99952 4.01148 4.01808 4.04506 4.05005 4.07816 4.08946 4.09832 4.10380 4.11077 4.12707 4.15362 4.16031 4.16437 4.17488 4.18509 4.18855 4.19503 4.21478 4.22487 4.22995 4.23290 4.24441 4.25038 4.25305 4.26112 4.26333 4.26617 4.26884 4.27485 4.28774 4.29097 4.29728 4.30166 4.31146 4.32781 4.34027 4.34782 4.35128 4.36638 4.37089 4.37197 4.38983 4.39489 4.40270 4.40862 4.41829 4.41894 4.43089 4.43357 4.45419 4.46639 4.47156 4.47476 4.48129 4.48372 4.49258 4.50835 4.51319 4.51612 4.52389 4.53711 4.54970 4.55482 4.55834 4.56458 4.56872 4.57765 4.58088 4.60018 4.61587 4.62865 4.64183 4.65361 4.65894 4.66645 4.66938 4.68407 4.69188 4.70227 4.70798 4.71010 4.71657 4.72511 4.73297 4.73934 4.74967 4.75402 4.76004 4.77791 4.78790 4.80841 4.81721 4.82628 4.86008 4.86537 4.89022 4.89979 4.91086 4.93196 4.94014 4.94942 4.97161 4.97987 4.98393 5.01159 5.01461 5.02434 5.03322 5.04335 5.05622 5.06424 5.06698 5.07853 5.09886 5.09984 5.10540 5.11474 5.12258 5.13625 5.14831 5.15900 5.16393 5.17434 5.18828 5.19467 5.20218 5.21276 5.22021 5.22967 5.23290 5.24067 5.25145 5.26331 5.27480 5.28032 5.28616 5.30571 5.33347 5.35377 5.35574 5.37153 5.37304 5.38153 5.40529 5.41854 5.42649 5.43417 5.44015 5.45532 5.48129 5.49526 5.51601 5.53081 5.54588 5.55335 5.56384 5.58384 5.61234 5.62444 5.63125 5.63705 5.65497 5.66311 5.67012 5.67174 5.67878 5.68295 5.70108 5.72235 5.72862 5.74246 5.75047 5.76125 5.77106 5.79653 5.81422 5.82416 5.83964 5.84988 5.85479 5.85551 5.86843 5.88402 5.90916 5.91581 5.93570 5.94886 5.95774 5.98192 5.99045 6.00432 6.04924 6.07796 6.10229 6.13583 6.14131 6.19504 6.26114 6.30789 6.32649 6.33831 6.35753 6.38840 6.39211 6.40918 6.46324 6.46943 6.50455 6.52093 6.52202 6.53845 6.54597 6.55957 6.56614 6.58258 6.58742 6.59067 6.60255 6.61790 6.63507 6.63630 6.65427 6.66122 6.70710 6.72280 6.73042 6.74735 6.79209 6.81514 6.83129 6.84881 6.87351 6.87844 6.88501 6.89385 6.95094 6.95694 6.98033 6.99673 7.05107 7.05852 7.09061 7.14467 7.15082 7.17705 7.18047 7.19818 7.20943 7.25934 7.26634 7.27245 7.27748 7.28768 7.30034 7.30808 7.32130 7.32378 7.33797 7.35081 7.35154 7.36576 7.37405 7.37890 7.38729 7.38970 7.39799 7.40881 7.41775 7.45220 7.45924 7.47739 7.47989 7.49878 7.51780 7.53706 7.56505 7.56588 7.57614 7.59232 7.63483 7.65309 7.66128 7.67406 7.68349 7.68895 7.69760 7.75961 7.85090 7.88359 7.89116 7.90179 7.93004 7.93133 7.94578 7.94621 7.94748 7.95891 7.97341 8.00145 8.01074 8.03206 8.08413 8.10354 8.10673 8.14148 8.15373 8.15517 8.17806 8.18861 8.25241 8.28609 8.30636 8.35246 8.35900 8.41692 8.47984 8.54492 8.60619 8.62009 8.80856 8.99147 9.09377 9.14247 9.15301 10.32803 10.33413 10.39989 10.44865 10.45783 10.47574 10.55928 10.57423 10.58819 10.66662 10.68666 10.71882 10.72145 10.73771 10.76109 10.95335 10.98380 11.11024 11.17039 11.17848 11.28903 11.46565 11.51581 11.53098 11.71059 14.34906 14.35264 14.37759 14.38846 14.40746 14.40921 14.41632 14.42493 14.43237 14.44036 14.44560 14.46623 14.46766 14.48195 14.48460 14.49675 14.50249 14.52625 14.52776 14.53862 14.53991 14.65023 14.67686 14.68449 14.76862 14.78806 14.86367 14.92094 15.00709 15.02691 15.07894 15.08413 15.10088 15.10869 15.19884 17.95852 18.06076 18.18186 19.28134 19.28911 19.31283 19.34178 19.35150 19.36306 19.36452 19.37493 19.40855 19.43923 19.45983 19.46735 19.62379 19.85102 19.86571 24.25419 24.29853 24.29988 24.30511 24.42190 24.62618 24.92552 25.10458 25.16662 25.20137 25.23349 25.23685 25.39079 25.59650 25.66421 35.94392 36.14907 36.31939 36.35488 36.41326 50.05608 50.18932 50.22252 50.26437 50.27471 50.47434 50.47781 66.97999 67.03336 67.05189 190.19019 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 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C 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 H H 0.617024 -0.448761 -0.430287 -0.535710 -0.559298 -0.481311 -0.502892 -0.780671 -0.824307 -0.682083 -0.717608 -1.116333 -0.541594 -0.961040 -1.060208 -1.040714 -0.305031 0.933216 0.358113 -0.056766 -0.486756 0.823807 1.977689 1.410062 1.377519 0.936386 0.960160 -0.336438 -0.079656 -0.107747 -0.170301 0.173439 0.168894 0.276203 0.161587 0.168746 0.167827 0.177545 0.159396 0.176840 0.178002 0.215342 0.161910 0.190967 0.454839 -0.00000 -2.8308 3.5344 4.1705 6.1562 -160.8187 -173.1013 -190.9423 7.7471 28.5662 -4.4276 14.1354 1.8528 -15.9882 7.7471 28.5662 -4.4276 -84.1979 63.8373 43.6325 46.5890 9.6760 15.2331 -57.3833 7.2226 16.2073 15.3277 -10696.3191 -3420.5836 -1838.1567 -671.4233 804.5797 77.3635 -11.0188 95.5521 -38.5173 -2297.1377 -2208.5113 -885.0444 -21.6541 45.9559 -23.4939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2022-03-19T00:00:00.000 0 Single Point flupyrsulfuron_methyl_Na CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.8035676 RMSD=2.398e-09 Dipole=1.6038693,-1.8148711,0.0044086 Quadrupole=-4.2281302,1.4921846,2.7359456,20.7225858,-13.3645972,-0.2528859 PG=C01 [X(C15H14F3N5O7S1)] 0 -1.8175266003 1.0155290819 1.2115870734 0 1.004723834 -1.4975800045 -2.4846654197 0 1.6124340731 -2.3126372437 -0.565536713 0 0.7020436257 -3.6086153619 -2.0576147586 0 -2.9947687338 1.8093746772 0.8844189898 0 -1.4617004018 0.7584894491 2.6064318585 0 -4.2605707444 -0.546865466 2.0122652709 0 -5.4717320705 -0.9951591742 0.1605543882 0 -1.2234435695 2.030110202 -1.579576573 0 5.5987256552 1.6700027862 -1.4566863761 0 3.364923598 0.6694619039 2.5275012994 0 -0.7566885207 -0.9439587898 -0.2170366972 0 -0.4432179369 1.7284321718 0.5687195615 0 1.0176082904 2.0733322207 -1.2274904946 0 3.3029561362 1.8888602649 -1.3505572183 0 2.180104569 1.3971977636 0.6883650166 0 -1.9118940994 -0.5831094074 0.2963351584 0 -3.1042993916 -1.29813121 0.1307675626 0 -0.7138625066 -2.0531556504 -0.9523474112 0 -3.0434675286 -2.4361919144 -0.6719823181 0 -1.8296142743 -2.8316197006 -1.2260162044 0 -4.4158292603 -0.9234055323 0.7488111654 0 0.6561414617 -2.3757152397 -1.5149865113 0 -0.2900808944 1.9413873751 -0.8001793876 0 2.2196702037 1.7742265763 -0.5873443815 0 4.4616881276 1.5801269142 -0.7581947539 0 3.3508139737 1.0782548603 1.2560384095 0 4.5546675755 1.1562897208 0.5673583176 0 -5.434607061 -0.0421459664 2.7001464075 0 5.5338794367 2.0975574791 -2.8357486471 0 2.1017998759 0.5452964483 3.2238028792 0 -3.9448157537 -3.0099379883 -0.8492799956 0 -1.759963501 -3.7144864292 -1.8464505425 0 1.100676718 2.2891535656 -2.2147624942 0 5.4987376496 0.9005238122 1.0253226948 0 -6.1841669035 -0.8300566574 2.7820024886 0 -5.0790896685 0.2575948003 3.682902032 0 -5.8379702901 0.8130555635 2.1569449193 0 6.5663456318 2.0848421017 -3.1802615578 0 5.1243599324 3.1066021877 -2.9072840462 0 4.9298967929 1.4061310672 -3.4256595126 0 1.4545077367 -0.1730161456 2.7180912497 0 2.3641266482 0.1804978845 4.2149192256 0 1.6071486388 1.5147965546 3.30046177 0 0.4367689232 1.4862761733 1.0624758598