Gaussian 16 GINC-CIBELES2-325 APULGAR Optimization flazasulfuron CONF119 octanol EM64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 104 104 674 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H12F3N5O5S)] C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 395.2298095999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9186,-.6452,1.3286;-4.212,.4038,2.168;-5.4474,-1.2164,1.5126;-3.5529,-1.6398,2.419;-.4164,-1.9856,1.5534;-1.4207,.1475,2.4255;-.8403,2.0527,.1993;4.2635,-1.5738,-.2739;5.4825,2.4553,-2.2324;.3316,.1512,.5976;-1.605,-.7859,-1.1707;1.296,1.9428,-.5208;2.7665,.1469,-.3899;3.3847,2.1984,-1.3745;-2.1599,-.7263,.0162;-3.5342,-.7715,.2373;-4.3384,-.8295,-.8954;-4.182,-.7976,1.5954;-3.7601,-.8616,-2.1505;.1896,1.4228,.1047;-2.38,-.8556,-2.2418;2.5354,1.3929,-.7659;3.9791,-.3383,-.6392;4.587,1.7002,-1.6239;4.9601,.4083,-1.2704;3.2677,-2.3462,.3922;5.1225,3.7829,-2.605;1.1915,-.3634,.3654;-5.4152,-.8527,-.8095;-4.3712,-.9034,-3.0402;-1.8811,-.9066,-3.2009;1.1738,2.8876,-.8617;5.9451,.0141,-1.4732;2.3998,-2.5212,-.2448;3.7369,-3.3011,.6135;2.9557,-1.8832,1.3292;4.2918,3.7931,-3.3107;6.0035,4.202,-3.0842;4.8638,4.39,-1.7374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3624458/Gau-19740.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3624458/" 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 flazasulfuron CONF119 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 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4489 1.4435 1.6528 1.8083 1.3312 1.3355 1.3355 1.211 1.3194 1.4254 1.32 1.4251 1.3711 1.0287 1.3115 1.3239 1.3732 1.378 1.0118 1.3219 1.3296 1.3193 1.3251 1.3927 1.3903 1.5049 1.3823 1.0805 1.3831 1.0802 1.0823 1.3849 1.3904 1.0802 1.0908 1.0867 1.0907 1.0901 1.0869 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.7108 104.6084 108.0016 109.5483 109.716 102.6991 119.0952 118.8238 121.8399 119.4086 117.9979 119.1341 130.8881 114.1921 114.9189 116.7476 116.1925 111.617 124.3049 124.036 116.2802 124.6546 119.0448 119.9165 120.8373 119.2461 106.7598 108.3319 112.4743 106.6665 110.9366 111.3873 118.5054 120.8061 120.6839 122.8481 121.5866 115.5631 122.0685 116.714 121.2175 118.873 114.6727 126.454 119.0982 118.5766 122.3252 119.1576 117.8263 123.0159 115.2614 122.3305 122.4081 111.7094 105.6462 111.7967 108.7519 110.009 108.757 111.7475 105.6473 111.7584 109.1837 109.2187 109.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 33 173.3538 3.5002 -55.9089 134.2375 60.6413 -109.2124 -79.4337 98.2838 147.1823 -35.1002 30.7522 -151.5303 -0.7786 179.1844 63.4535 -178.4579 -60.3168 -0.2005 179.9656 -61.2172 -179.8454 61.521 1.7938 -177.681 171.7847 -7.6901 179.7314 2.0066 0.2954 -179.7966 -178.0751 1.4069 1.5564 -178.9616 1.6639 -178.5365 -177.9655 1.8342 -179.5705 0.6559 179.4678 -0.4938 179.9332 -0.285 179.9173 -0.258 179.9007 -1.7629 -2.6601 175.6762 1.0624 -179.1121 -177.3722 2.4533 78.1484 -162.3534 -43.6924 -103.5579 15.9404 134.6013 0.9781 -179.7959 -178.8502 0.3758 -1.7504 178.3457 179.0226 -0.8812 -179.9391 0.0544 0.0226 -179.9839 -179.8 0.2065 0.373 -179.6205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 701 A 674 A 1082 701 2864.1611335058 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 674 RedAO= T EigKep= 1.03D-06 NBF= 674 NBsUse= 674 1.00D-06 EigRej= -1.00D+00 NBFU= 674 Berny optimization. local minimum Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00465 0.00486 0.01147 0.01201 0.01364 0.01584 0.01612 0.01851 0.02032 0.02066 0.02245 0.02263 0.02303 0.02322 0.02336 0.02438 0.02443 0.02544 0.02591 0.02630 0.02700 0.02737 0.02922 0.03304 0.03581 0.05219 0.06973 0.10120 0.10176 0.10237 0.10778 0.10804 0.10987 0.11162 0.11977 0.13036 0.14833 0.15304 0.15936 0.15978 0.15998 0.16001 0.16002 0.16009 0.16040 0.16045 0.16062 0.16104 0.18110 0.21343 0.22130 0.22445 0.23177 0.23349 0.23662 0.24489 0.24872 0.24935 0.24969 0.25000 0.25028 0.25043 0.25062 0.25379 0.25431 0.25839 0.26945 0.31163 0.31654 0.34368 0.34734 0.34760 0.34805 0.35146 0.35178 0.35668 0.35728 0.35951 0.35971 0.36084 0.36541 0.38787 0.41931 0.42375 0.43671 0.44769 0.45588 0.45694 0.46843 0.47018 0.47741 0.49623 0.49944 0.50417 0.53511 0.56730 0.57798 0.58123 0.59042 0.59860 0.60142 0.61140 0.61487 0.61734 0.63521 0.64969 0.91650 0.98295 1.01210 1.10295 -6.57017283e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.76623 2.75132 3.16354 3.48680 2.55111 2.55579 2.55352 2.30587 2.52382 2.73575 2.52750 2.73110 2.62394 1.95709 2.49038 2.52693 2.61264 2.63329 1.91566 2.51575 2.53177 2.51446 2.52768 2.64611 2.63770 2.85842 2.62477 2.04507 2.62547 2.04538 2.04878 2.62515 2.63560 2.04082 2.06212 2.05637 2.06199 2.06233 2.05693 2.06218 2.09579 1.81461 1.89851 1.91945 1.90741 1.80486 2.06704 2.07240 2.13847 2.02441 2.01331 2.07195 2.28689 1.98281 2.00985 2.03466 2.01702 1.95253 2.16313 2.16732 2.03319 2.17835 2.07165 2.09032 2.09201 2.10082 1.85869 1.87833 1.96358 1.85830 1.94110 1.95766 2.07010 2.10904 2.10402 2.15722 2.11655 2.00935 2.13262 2.03148 2.11908 2.06632 2.00429 2.21255 2.07827 2.07053 2.13439 2.08309 2.04828 2.15181 2.01594 2.13413 2.13311 1.93063 1.83008 1.93115 1.92163 1.92677 1.92153 1.93150 1.82962 1.93167 1.92449 1.92042 1.92453 2.95171 0.31362 -1.06622 2.57888 0.96906 -1.66902 -1.47974 1.64095 2.48512 -0.67737 0.44136 -2.72113 0.00332 -3.13798 1.07228 -3.13981 -1.06856 0.00303 -3.13971 -1.07210 3.13642 1.06163 0.29572 -2.85826 2.93674 -0.21724 -3.13006 0.03250 0.00386 3.14144 -2.99243 0.16123 0.05163 -3.07789 -0.05064 3.08334 -3.09349 0.04048 3.12970 -0.00327 -3.13725 0.00404 -3.13258 0.00065 -3.14152 0.00129 3.12058 -0.02453 -0.04446 3.09362 0.02057 -3.12940 -3.11773 0.01548 1.38971 -2.80999 -0.73099 -1.75547 0.32802 2.40702 0.01160 -3.13882 -3.12157 0.01120 -0.02531 3.12048 3.12508 -0.01231 3.13896 -0.00316 -0.00233 3.13874 -3.14087 0.00124 -0.00048 -3.14154 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00016 -0.00011 -0.00011 -0.00009 -0.00007 -0.00007 0.00005 0.00005 0.00004 0.00012 0.00010 0.00020 0.00018 0.00001 -0.00003 0.00003 0.00001 0.00009 0.00011 0.00003 0.00004 -0.00018 -0.00018 -0.00011 -0.00011 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00001 -0.00004 0.00002 0.00002 0.00006 0.00007 0.00007 0.00007 0.00007 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 2.76622 2.75133 3.16354 3.48678 2.55113 2.55580 2.55352 2.30585 2.52383 2.73571 2.52751 2.73107 2.62396 1.95710 2.49039 2.52695 2.61264 2.63328 1.91566 2.51575 2.53178 2.51447 2.52769 2.64612 2.63768 2.85842 2.62478 2.04507 2.62545 2.04538 2.04878 2.62514 2.63559 2.04082 2.06212 2.05637 2.06199 2.06234 2.05693 2.06219 2.09579 1.81461 1.89854 1.91948 1.90736 1.80485 2.06704 2.07240 2.13848 2.02443 2.01331 2.07195 2.28690 1.98281 2.00984 2.03464 2.01700 1.95255 2.16312 2.16731 2.03320 2.17834 2.07164 2.09032 2.09200 2.10083 1.85868 1.87832 1.96361 1.85829 1.94111 1.95766 2.07010 2.10904 2.10402 2.15723 2.11654 2.00935 2.13263 2.03147 2.11908 2.06631 2.00428 2.21257 2.07825 2.07054 2.13440 2.08308 2.04829 2.15182 2.01594 2.13413 2.13311 1.93065 1.83009 1.93117 1.92162 1.92674 1.92153 1.93151 1.82963 1.93169 1.92448 1.92039 1.92452 2.95170 0.31354 -1.06620 2.57883 0.96903 -1.66913 -1.47984 1.64088 2.48503 -0.67743 0.44127 -2.72119 0.00352 -3.13781 1.07217 -3.13991 -1.06866 0.00296 -3.13978 -1.07205 3.13647 1.06167 0.29584 -2.85815 2.93694 -0.21706 -3.13005 0.03247 0.00388 3.14145 -2.99234 0.16134 0.05165 -3.07785 -0.05081 3.08316 -3.09360 0.04037 3.12969 -0.00327 -3.13726 0.00406 -3.13259 0.00063 -3.14150 0.00131 3.12055 -0.02461 -0.04445 3.09358 0.02059 -3.12938 -3.11767 0.01555 1.38978 -2.80991 -0.73092 -1.75545 0.32805 2.40704 0.01158 -3.13883 -3.12159 0.01118 -0.02532 3.12050 3.12507 -0.01231 3.13897 -0.00315 -0.00235 3.13871 -3.14087 0.00125 -0.00047 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000882 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.591105e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4638 1.4559 1.6741 1.8451 1.35 1.3525 1.3513 1.2202 1.3355 1.4477 1.3375 1.4452 1.3885 1.0356 1.3179 1.3372 1.3825 1.3935 1.0137 1.3313 1.3398 1.3306 1.3376 1.4003 1.3958 1.5126 1.389 1.0822 1.3893 1.0824 1.0842 1.3892 1.3947 1.08 1.0912 1.0882 1.0912 1.0913 1.0885 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0799 103.9694 108.7768 109.9765 109.2867 103.4107 118.4329 118.7396 122.5251 115.9904 115.3541 118.7143 131.0292 113.6068 115.1559 116.5773 115.5666 111.8716 123.9383 124.1784 116.4931 124.81 118.6966 119.7666 119.8634 120.3682 106.4951 107.6206 112.505 106.4726 111.2167 112.1659 118.6078 120.839 120.5512 123.5994 121.2696 115.1271 122.1901 116.3952 121.4143 118.3913 114.8372 126.7699 119.076 118.6327 122.2913 119.3525 117.3578 123.2897 115.5049 122.2767 122.2184 110.6172 104.8556 110.6468 110.1013 110.396 110.0957 110.6668 104.8295 110.6768 110.2653 110.0319 110.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 169.1204 17.9693 -61.0898 147.7591 55.5233 -95.6278 -84.7827 94.0197 142.3872 -38.8104 25.2881 -155.9095 0.1901 -179.7928 61.4372 -179.8978 -61.2242 0.1736 -179.8921 -61.4268 179.7038 60.8269 16.9437 -163.766 168.2628 -12.4469 -179.3392 1.8618 0.2209 179.9914 -171.4538 9.2377 2.9581 -176.3503 -2.9013 176.6623 -177.2441 2.3194 179.3184 -0.1871 -179.7511 0.2312 -179.4837 0.037 -179.9957 0.0742 178.796 -1.4052 -2.5475 177.2513 1.1788 -179.3015 -178.6328 0.8869 79.6244 -161.0004 -41.8827 -100.5809 18.7944 137.912 0.6645 -179.8413 -178.8528 0.6415 -1.4504 178.7906 179.0539 -0.7052 179.8491 -0.1809 -0.1333 179.8367 -179.9587 0.0713 -0.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441934733 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 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1.447695 5.950648 3.866730 5.019820 4.833527 2.677871 4.919238 5.383758 6.647177 7.465300 7.421520 7.199260 4.894121 6.019748 4.009123 2.391792 4.744499 3.667521 0.000000 8.512313 11.263318 12.355489 11.417323 9.004057 9.291188 6.886562 5.958788 1.445236 6.887426 7.814679 4.796097 4.917098 2.689981 8.755340 10.018088 10.330389 11.201294 9.492166 6.177642 8.210606 4.020217 4.749163 2.395096 3.664193 7.137347 0.000000 2.322632 5.818837 6.758710 5.279543 2.554510 3.433076 3.171398 3.378909 5.763774 1.035648 3.093443 2.450862 1.798980 3.786646 3.308792 4.682765 5.614848 5.505642 5.477753 2.057216 4.333438 2.464147 2.959027 4.435149 4.173662 2.884336 6.465802 0.000000 5.016915 3.416878 2.351705 3.836850 5.672342 5.269294 5.747740 9.262469 11.081946 6.084393 3.850490 7.242588 7.976934 9.073269 3.369505 2.150292 1.082204 2.689228 2.149475 6.201456 3.376934 8.058085 9.005268 9.976320 10.007133 8.473589 11.347691 6.654476 0.000000 5.628078 5.367990 4.720168 5.631730 6.256771 6.332432 5.763742 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7.964203 4.151540 4.518521 7.491077 8.166805 7.276052 1.788230 1.788450 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5116,.9577,-.7335;-4.7316,-.559,-1.3707;-5.7924,-.2358,.489;-4.4814,1.3095,-.2757;-1.4156,2.2607,-.0733;-2.2646,.8209,-1.9721;-.3332,-1.5657,-1.8774;3.3012,2.5808,1.2139;6.1613,-.9772,.2061;.0828,.5117,-.9812;-1.1356,-.7821,1.2119;1.7812,-1.0797,-1.2105;2.5232,.7807,.0005;3.9685,-1.0383,-.5149;-2.1184,-.2842,.4889;-3.4653,-.6335,.6454;-3.748,-1.6114,1.6005;-4.6108,-.0282,-.1353;-2.7164,-2.1618,2.3502;.4464,-.7656,-1.3866;-1.4213,-1.7073,2.1341;2.7999,-.4027,-.5429;3.5251,1.3932,.6455;4.9541,-.4061,.1317;4.7937,.8359,.7455;1.9764,3.1554,1.1109;6.3615,-2.2634,-.4217;.7881,1.0143,-.4133;-4.7698,-1.931,1.7584;-2.9155,-2.9229,3.0935;-.5848,-2.0913,2.707;2.0335,-1.9944,-1.5672;5.6019,1.331,1.2633;1.2391,2.5096,1.5906;2.0421,4.1045,1.6391;1.7108,3.3252,.0663;5.7089,-3.0157,.0248;7.4048,-2.5077,-.2299;6.1793,-2.2005,-1.4958; 0.3853443 0.0906252 0.0860321 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= 680 679 679 679 680 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 674 RedAO= T EigKep= 1.35D-06 NBF= 674 NBsUse= 673 1.00D-06 EigRej= 9.75D-07 NBFU= 673 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 1.87554377e+00 -1.97034980e+00 2.97469082e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 9 9 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000807778 0.002975956 -0.005378394 -0.000284796 0.014088634 0.007734056 -0.015302862 -0.004809773 -0.000440097 0.006261530 -0.009221520 0.011007841 0.007367997 -0.015637505 0.004830782 -0.005095766 0.006462328 0.013004294 -0.015131763 0.011443533 0.000378912 0.009730776 -0.009485048 0.000066096 0.012970231 0.001111735 -0.005221060 0.005851666 -0.001945924 0.003029958 0.010826288 -0.000061504 -0.001131120 -0.003408060 0.005623685 -0.001142510 -0.007540056 -0.006118063 0.005011108 -0.003084240 0.011778865 -0.003404925 -0.004381510 0.000095547 0.000741310 -0.000964240 -0.000798760 -0.001563111 -0.005748590 0.000775711 -0.001208956 0.004452434 -0.000413089 -0.011144075 -0.003050947 -0.000182901 -0.003641884 0.007639785 -0.003217435 -0.001716670 -0.000915697 -0.000496306 -0.008757853 0.000759972 -0.000923928 0.000067917 0.003445474 0.006361153 -0.003724289 -0.000584144 -0.008547119 0.003560614 0.004565721 -0.001540083 -0.001151448 -0.007612163 -0.008683653 0.006086831 -0.000910439 0.011983207 -0.004166291 0.001911600 -0.001614234 -0.000683866 -0.001049273 -0.000302957 0.002324598 -0.000895611 -0.000042483 -0.001336763 0.000850757 0.000026786 -0.001367013 -0.001144461 0.001494127 -0.000140725 -0.000127740 0.000096234 0.000038309 -0.000777635 0.001646381 -0.001387929 0.001905221 -0.001065381 -0.000294006 0.000022450 0.002136269 0.000123617 -0.001372602 -0.001729050 -0.000602289 0.002007292 -0.000528101 -0.000525565 -0.000378821 -0.000735336 0.002124596 0.015637505 0.005490493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1850.67915029449 -1850.67915472669 -0.000004432197 -1850.67915471707 0.000000009623 -1850.67915477562 -0.000000058554 -1850.67915477550 0.000000000123 -1850.67915477643 -0.000000000933 -1850.67915477651 -0.000000000081 -1850.67915477649 0.000000000027 -1850.67915477654 -0.000000000059 -1850.67915478 9 1.844974652236e+03 -1.006831704881e+04 3.516209313691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184301.100S Mon May 9 12:52:21 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.725933 -0.027656 -0.139256 -0.066635 -0.166063 -0.218315 -0.340499 -0.226321 -0.203342 -0.599385 0.238596 -0.442230 -0.300304 -0.201513 -2.501717 1.356252 -0.666729 0.933973 -0.055331 0.216563 0.171031 -0.019256 0.554064 0.431213 -0.669376 -0.253812 -0.257981 0.505971 0.191473 0.184277 0.182479 0.407123 0.169968 0.185295 0.182524 0.184231 0.175554 0.182249 0.176953 -0.00000 -89.09837 -24.73015 -24.72968 -24.72633 -19.17891 -19.17714 -19.14717 -19.14614 -19.12334 -14.37665 -14.37276 -14.35493 -14.33318 -14.32726 -10.45339 -10.34334 -10.31138 -10.29694 -10.29474 -10.28017 -10.24543 -10.24086 -10.22598 -10.22219 -10.22143 -10.21070 -10.18439 -8.15952 -6.12268 -6.12171 -6.12045 -1.33680 -1.24883 -1.24619 -1.15393 -1.10501 -1.09881 -1.09106 -1.04110 -1.02626 -0.99704 -0.96066 -0.93589 -0.90871 -0.86078 -0.82166 -0.80977 -0.75144 -0.74595 -0.72600 -0.70729 -0.69661 -0.67543 -0.67173 -0.64114 -0.62514 -0.61512 -0.61088 -0.60309 -0.58866 -0.58054 -0.56786 -0.54276 -0.53417 -0.52607 -0.51623 -0.50625 -0.50300 -0.50071 -0.49364 -0.48976 -0.48583 -0.48295 -0.47956 -0.47688 -0.46304 -0.45881 -0.45410 -0.44958 -0.44252 -0.44113 -0.43523 -0.43134 -0.42890 -0.42305 -0.41181 -0.38340 -0.37772 -0.37571 -0.36898 -0.36587 -0.36133 -0.35380 -0.34657 -0.34036 -0.32827 -0.32356 -0.31164 -0.30629 -0.30344 -0.29994 -0.29532 -0.29338 -0.25016 -0.07572 -0.06954 -0.04619 -0.02766 -0.00350 0.00441 0.00971 0.01652 0.01851 0.02480 0.02849 0.02999 0.03359 0.03833 0.04066 0.04335 0.04787 0.05024 0.05275 0.05497 0.05972 0.06241 0.06473 0.06836 0.07058 0.07745 0.07975 0.08138 0.08482 0.08802 0.09038 0.09561 0.09906 0.10020 0.10468 0.10720 0.11038 0.11636 0.11748 0.12031 0.12319 0.12692 0.13138 0.13634 0.13908 0.14136 0.14307 0.14761 0.14985 0.15363 0.15569 0.15718 0.15813 0.16158 0.16378 0.16461 0.17046 0.17273 0.17787 0.18218 0.18622 0.18815 0.19121 0.19433 0.19904 0.20025 0.20144 0.20342 0.20521 0.20702 0.21150 0.21492 0.21813 0.22123 0.22558 0.22781 0.22952 0.23558 0.23590 0.23994 0.24080 0.24374 0.24605 0.25112 0.25731 0.25837 0.26037 0.26200 0.26543 0.26749 0.27062 0.27402 0.27658 0.27797 0.28238 0.28323 0.28724 0.28768 0.29088 0.29296 0.29893 0.30328 0.30540 0.30735 0.30803 0.31192 0.31651 0.32187 0.32576 0.32802 0.32979 0.33376 0.34034 0.34079 0.34435 0.34669 0.35148 0.35180 0.35342 0.35628 0.35755 0.36526 0.36874 0.37131 0.37386 0.37460 0.38168 0.38675 0.39286 0.39430 0.39529 0.40210 0.40755 0.41093 0.41627 0.42255 0.42729 0.43326 0.43742 0.43906 0.44633 0.44718 0.45364 0.45659 0.45942 0.46341 0.47023 0.47420 0.48345 0.49341 0.50088 0.50352 0.51389 0.51960 0.52661 0.53290 0.53594 0.53902 0.54511 0.55320 0.56220 0.56491 0.56968 0.57337 0.57567 0.58566 0.58969 0.60042 0.60696 0.60986 0.62325 0.62568 0.63133 0.63271 0.64530 0.64814 0.65546 0.65962 0.66574 0.66929 0.67566 0.68332 0.68968 0.69538 0.69778 0.70745 0.71305 0.71995 0.73153 0.73251 0.73985 0.74511 0.74825 0.75861 0.76069 0.77031 0.77360 0.78449 0.79489 0.79709 0.81167 0.81955 0.82425 0.83037 0.83746 0.84567 0.85042 0.86846 0.87671 0.88072 0.89871 0.90817 0.91183 0.91853 0.92288 0.93118 0.93619 0.93816 0.94723 0.95146 0.95685 0.96772 0.97485 0.97937 0.98253 0.99192 1.00106 1.00899 1.01458 1.01645 1.02211 1.02744 1.03791 1.04298 1.04788 1.05088 1.05442 1.07044 1.07239 1.08125 1.09125 1.09457 1.10171 1.10653 1.13146 1.13536 1.14365 1.15315 1.16030 1.16540 1.17208 1.17917 1.18652 1.20083 1.20300 1.20590 1.22561 1.23309 1.23867 1.24151 1.25716 1.26238 1.26707 1.28058 1.29024 1.29298 1.31092 1.31563 1.32290 1.33236 1.33856 1.35432 1.36217 1.36425 1.36803 1.38907 1.40744 1.41338 1.41815 1.42486 1.43491 1.44357 1.44609 1.45073 1.45994 1.47901 1.48013 1.48737 1.49785 1.50907 1.51821 1.52315 1.52949 1.53455 1.53967 1.54455 1.55004 1.55597 1.56351 1.56891 1.58133 1.59257 1.59989 1.60661 1.61853 1.62338 1.64399 1.65035 1.65919 1.66430 1.66950 1.68142 1.68683 1.68875 1.69728 1.70563 1.71172 1.71323 1.72189 1.73562 1.74048 1.75740 1.76195 1.76752 1.77893 1.79590 1.80086 1.80464 1.81746 1.82749 1.83268 1.84556 1.86874 1.89224 1.89559 1.90451 1.90734 1.91903 1.92744 1.93026 1.93616 1.93978 1.96545 1.98517 1.99135 2.00461 2.01099 2.02402 2.02990 2.04279 2.05183 2.06182 2.07152 2.07903 2.08569 2.10601 2.11550 2.12072 2.12911 2.13948 2.14742 2.16585 2.18093 2.19645 2.20527 2.21266 2.22009 2.22635 2.24149 2.29489 2.32063 2.32939 2.35821 2.36949 2.38950 2.39363 2.42269 2.43503 2.44002 2.44482 2.46418 2.49177 2.49611 2.50846 2.51268 2.52456 2.53358 2.53659 2.54351 2.54933 2.55447 2.56727 2.58995 2.60262 2.65714 2.66319 2.67756 2.68474 2.69953 2.70350 2.71614 2.73793 2.74225 2.74621 2.74949 2.75683 2.76221 2.77216 2.77561 2.79335 2.79803 2.80728 2.81581 2.82805 2.83009 2.83634 2.83840 2.84785 2.85288 2.86280 2.86786 2.87703 2.88258 2.89540 2.90932 2.92289 2.93117 2.93897 2.95426 2.96271 2.96955 2.98364 2.99567 3.00272 3.02321 3.03069 3.03844 3.03937 3.04140 3.06382 3.07380 3.11266 3.12673 3.13954 3.15130 3.19970 3.21279 3.21968 3.23572 3.26700 3.30309 3.34448 3.34611 3.36759 3.38114 3.39228 3.41523 3.45013 3.47239 3.49090 3.49627 3.52600 3.54656 3.56444 3.59612 3.60123 3.69184 3.69404 3.70237 3.73176 3.73681 3.74654 3.75695 3.75993 3.76679 3.77860 3.78422 3.78760 3.79011 3.81527 3.88941 3.89557 3.90577 3.91156 3.93368 3.93694 3.95054 3.95803 3.97223 3.97572 4.00176 4.01642 4.04055 4.06683 4.07241 4.11389 4.16145 4.18371 4.19680 4.28938 4.34126 4.37997 4.42306 4.50769 4.58845 4.67899 4.69386 4.74366 4.90547 4.92700 4.95843 4.99539 5.00324 5.04421 5.06406 5.09435 5.10726 5.14884 5.16192 5.19663 5.20015 5.26961 5.30792 5.31366 5.35873 5.39061 5.76220 5.82379 5.83107 6.31219 6.35227 6.37406 6.38157 6.38753 6.44470 6.47341 6.72596 6.74347 8.19088 17.40351 17.44220 17.53166 23.49319 23.64067 23.72272 23.83974 23.89079 23.89479 23.91549 23.92507 23.92644 23.97180 24.02684 24.09920 24.11679 35.52994 35.59541 35.64175 35.68538 35.72938 49.87197 49.92464 49.94372 49.97367 50.02464 66.74703 66.76246 66.81577 189.30249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.560170 -0.038967 -0.141951 -0.077971 -0.190013 -0.203897 -0.350221 -0.236369 -0.220270 -0.446859 0.234317 -0.420588 -0.293292 -0.183929 -0.547501 0.245458 -0.311619 0.238898 -0.302563 0.183191 0.040881 -0.030384 0.507937 0.387327 -0.616383 -0.248066 -0.252418 0.469299 0.193618 0.188360 0.187798 0.400293 0.172587 0.187471 0.185380 0.187601 0.178315 0.184876 0.179484 -0.00000 2.32086589e+00 -2.29589978e+00 3.17483446e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8991 -5.8356 8.0696 11.5746 -148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885 4.6158 2.8079 -7.4237 6.0291 -27.1265 -9.3885 65.5092 -16.0603 34.9475 17.1435 -131.4848 30.1709 -18.1222 -21.0085 32.6524 40.5629 -11172.2280 -2019.6362 -1372.0908 -345.7848 -327.3582 -30.5201 -19.6297 -70.1928 -67.7833 -2027.7431 -2146.8333 -514.3056 -28.0503 -85.6421 46.7811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1850.6791548 2.592E-9 7.217E-6 8.2618568,-2.0766507,-6.1852061,11.8170324,17.1799867,-2.9411623 C01 [X(C13H12F3N5O5S1)] 1.0873454 0.1331615 -4.4200787 0.000009358 -0.000007564 -0.000014969 -0.000002924 0.000000327 0.000011898 -0.000002516 -0.000008639 0.000001329 0.000004762 -0.000009827 0.000005204 0.000005320 -0.000007202 -0.000001522 -0.000008860 0.000002069 0.000010285 0.000010676 -0.000008089 0.000001785 -0.000002599 -0.000009844 0.000011441 0.000001779 0.000021673 -0.000004910 -0.000002528 -0.000009398 -0.000003061 0.000010030 0.000001869 -0.000004334 -0.000000540 0.000000062 0.000006234 -0.000011722 0.000000308 0.000007211 -0.000008226 0.000013671 -0.000001405 0.000002678 -0.000003551 0.000016842 -0.000004092 -0.000005428 -0.000002206 -0.000000202 -0.000004743 0.000004239 0.000010959 -0.000010258 -0.000018418 0.000005484 -0.000001083 0.000000500 -0.000015811 0.000008233 -0.000003683 -0.000009493 -0.000002801 -0.000001841 0.000005922 -0.000002211 -0.000002452 0.000006625 0.000015341 -0.000016758 -0.000003487 -0.000010843 0.000004966 -0.000005305 0.000005343 -0.000001395 0.000014949 0.000006849 -0.000016999 -0.000001263 -0.000006542 0.000003222 0.000006991 -0.000000089 0.000005504 0.000001465 -0.000004271 0.000003524 0.000000183 -0.000001789 0.000001280 -0.000000374 0.000001561 0.000000792 -0.000002174 0.000001258 0.000003809 -0.000000121 0.000006863 -0.000002708 0.000000083 0.000001492 -0.000001698 0.000002941 0.000001181 -0.000005973 -0.000000062 0.000000459 -0.000002025 -0.000006408 0.000008498 0.000002447 -0.000005817 0.000009348 0.000001378 -0.000005680 0.000007766 0.000002469 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.924,-.5384,1.5615;-4.451,.0724,2.0729;-5.3756,-1.6712,1.182;-3.5293,-1.891,2.2931;-.3489,-1.8603,1.8153;-1.6164,.173,2.6265;-.7916,2.3021,.5718;4.0511,-1.6592,-.3312;5.3119,2.2697,-2.5286;.3732,.3689,1.017;-1.3492,-.507,-1.0407;1.3124,2.0932,-.2537;2.6772,.1918,-.2684;3.3063,2.1961,-1.3867;-2.0235,-.6429,.0834;-3.4042,-.8667,.1504;-4.0906,-.8912,-1.0647;-4.1828,-1.0834,1.4289;-3.3933,-.7232,-2.2542;.2192,1.6288,.4539;-2.0162,-.5475,-2.1989;2.4864,1.4538,-.6469;3.8113,-.392,-.6782;4.4331,1.5929,-1.7813;4.7508,.2748,-1.4544;3.067,-2.3514,.4739;5.0138,3.6388,-2.883;1.195,-.1674,.6859;-5.1612,-1.0488,-1.0757;-3.9085,-.7366,-3.206;-1.4247,-.4317,-3.1001;1.1974,3.0372,-.6049;5.666,-.1952,-1.7825;2.1148,-2.4167,-.0551;3.4801,-3.3468,.6247;2.9348,-1.851,1.4345;4.0987,3.6928,-3.4753;5.8664,3.965,-3.4759;4.917,4.2561,-1.9884; Gaussian 16 GINC-CIBELES2-325 APULGAR Optimization flazasulfuron CONF119 octanol EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.924,-.5384,1.5615;-4.451,.0724,2.0729;-5.3756,-1.6712,1.182;-3.5293,-1.891,2.2931;-.3489,-1.8603,1.8153;-1.6164,.173,2.6265;-.7916,2.3021,.5718;4.0511,-1.6592,-.3312;5.3119,2.2697,-2.5286;.3732,.3689,1.017;-1.3492,-.507,-1.0407;1.3124,2.0932,-.2537;2.6772,.1918,-.2684;3.3063,2.1961,-1.3867;-2.0235,-.6429,.0834;-3.4042,-.8667,.1504;-4.0906,-.8912,-1.0647;-4.1828,-1.0834,1.4289;-3.3933,-.7232,-2.2542;.2192,1.6288,.4539;-2.0162,-.5475,-2.1989;2.4864,1.4538,-.6469;3.8113,-.392,-.6782;4.4331,1.5929,-1.7813;4.7508,.2748,-1.4544;3.067,-2.3514,.4739;5.0138,3.6388,-2.883;1.195,-.1674,.6859;-5.1612,-1.0488,-1.0757;-3.9085,-.7366,-3.206;-1.4247,-.4317,-3.1001;1.1974,3.0372,-.6049;5.6661,-.1952,-1.7825;2.1148,-2.4167,-.0551;3.4801,-3.3468,.6247;2.9348,-1.851,1.4345;4.0987,3.6928,-3.4753;5.8664,3.965,-3.4759;4.917,4.2561,-1.9884; Optimization flazasulfuron CONF119 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 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/flazasulfuron/octanol/CONF119/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4638 1.4559 1.6741 1.8451 1.35 1.3525 1.3513 1.2202 1.3355 1.4477 1.3375 1.4452 1.3885 1.0356 1.3179 1.3372 1.3825 1.3935 1.0137 1.3313 1.3398 1.3306 1.3376 1.4003 1.3958 1.5126 1.389 1.0822 1.3893 1.0824 1.0842 1.3892 1.3947 1.08 1.0912 1.0882 1.0912 1.0913 1.0885 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0799 103.9694 108.7768 109.9765 109.2867 103.4107 118.4329 118.7396 122.5251 115.9904 115.3541 118.7143 131.0292 113.6068 115.1559 116.5773 115.5666 111.8716 123.9383 124.1784 116.4931 124.81 118.6966 119.7666 119.8634 120.3682 106.4951 107.6206 112.505 106.4726 111.2167 112.1659 118.6078 120.839 120.5512 123.5994 121.2696 115.1271 122.1901 116.3952 121.4143 118.3913 114.8372 126.7699 119.076 118.6327 122.2913 119.3525 117.3578 123.2897 115.5049 122.2767 122.2184 110.6172 104.8556 110.6468 110.1013 110.396 110.0957 110.6668 104.8295 110.6768 110.2653 110.0319 110.2674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 33 169.1204 17.9693 -61.0898 147.7591 55.5233 -95.6278 -84.7827 94.0197 142.3872 -38.8104 25.2881 -155.9095 0.1901 -179.7928 61.4372 -179.8978 -61.2242 0.1736 -179.8921 -61.4268 179.7038 60.8269 16.9437 -163.766 168.2628 -12.4469 -179.3392 1.8618 0.2209 179.9914 -171.4538 9.2377 2.9581 -176.3503 -2.9013 176.6623 -177.2441 2.3194 179.3184 -0.1871 -179.7511 0.2312 -179.4837 0.037 -179.9957 0.0742 178.796 -1.4052 -2.5475 177.2513 1.1788 -179.3015 -178.6328 0.8869 79.6244 -161.0004 -41.8827 -100.5809 18.7944 137.912 0.6645 -179.8413 -178.8528 0.6415 -1.4504 178.7906 179.0539 -0.7052 179.8491 -0.1809 -0.1333 179.8367 -179.9587 0.0713 -0.0272 -179.9973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00318 0.00404 0.00472 0.00494 0.00501 0.00527 0.00657 0.00946 0.01264 0.01359 0.01469 0.01607 0.01659 0.01747 0.01911 0.01961 0.02245 0.02369 0.02483 0.02705 0.02851 0.03153 0.03755 0.04350 0.04648 0.04790 0.05580 0.06709 0.08279 0.08304 0.08415 0.08475 0.09347 0.10145 0.10639 0.10862 0.11052 0.11573 0.12109 0.12243 0.12413 0.12521 0.12666 0.13032 0.13729 0.15684 0.16221 0.17413 0.17855 0.18549 0.18580 0.18721 0.18872 0.19043 0.19381 0.20012 0.20891 0.21147 0.21568 0.21949 0.23307 0.23364 0.23522 0.23602 0.24429 0.24670 0.24999 0.26305 0.27670 0.29729 0.31467 0.32110 0.32524 0.32890 0.33032 0.33356 0.33783 0.33839 0.34372 0.34439 0.35192 0.35433 0.35597 0.35672 0.35922 0.36276 0.36333 0.36903 0.37294 0.38581 0.39208 0.40965 0.41492 0.42827 0.45588 0.45801 0.45873 0.46542 0.48752 0.50285 0.51348 0.52100 0.55176 0.55353 0.56340 0.57588 0.57841 0.60962 0.61233 0.79911 1.03741 Angle between quadratic step and forces= 72.05 degrees. 1 2 0.00040913 0.00000007 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.76623 2.75132 3.16354 3.48680 2.55111 2.55579 2.55352 2.30587 2.52382 2.73575 2.52750 2.73110 2.62394 1.95709 2.49038 2.52693 2.61264 2.63329 1.91566 2.51575 2.53177 2.51446 2.52768 2.64611 2.63770 2.85842 2.62477 2.04507 2.62547 2.04538 2.04878 2.62515 2.63560 2.04082 2.06212 2.05637 2.06199 2.06233 2.05693 2.06218 2.09579 1.81461 1.89851 1.91945 1.90741 1.80486 2.06704 2.07240 2.13847 2.02441 2.01331 2.07195 2.28689 1.98281 2.00985 2.03466 2.01702 1.95253 2.16313 2.16732 2.03319 2.17835 2.07165 2.09032 2.09201 2.10082 1.85869 1.87833 1.96358 1.85830 1.94110 1.95766 2.07010 2.10904 2.10402 2.15722 2.11655 2.00935 2.13262 2.03148 2.11908 2.06632 2.00429 2.21255 2.07827 2.07053 2.13439 2.08309 2.04828 2.15181 2.01594 2.13413 2.13311 1.93063 1.83008 1.93115 1.92163 1.92677 1.92153 1.93150 1.82962 1.93167 1.92449 1.92042 1.92453 2.95171 0.31362 -1.06622 2.57888 0.96906 -1.66902 -1.47974 1.64095 2.48512 -0.67737 0.44136 -2.72113 0.00332 -3.13798 1.07228 -3.13981 -1.06856 0.00303 -3.13971 -1.07210 3.13642 1.06163 0.29572 -2.85826 2.93674 -0.21724 -3.13006 0.03250 0.00386 3.14144 -2.99243 0.16123 0.05163 -3.07789 -0.05064 3.08334 -3.09349 0.04048 3.12970 -0.00327 -3.13725 0.00404 -3.13258 0.00065 -3.14152 0.00129 3.12058 -0.02453 -0.04446 3.09362 0.02057 -3.12940 -3.11773 0.01548 1.38971 -2.80999 -0.73099 -1.75547 0.32802 2.40702 0.01160 -3.13882 -3.12157 0.01120 -0.02531 3.12048 3.12508 -0.01231 3.13896 -0.00316 -0.00233 3.13874 -3.14087 0.00124 -0.00048 -3.14154 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00017 -0.00001 -0.00014 -0.00006 -0.00020 -0.00008 -0.00002 -0.00007 -0.00001 -0.00007 -0.00001 0.00044 0.00040 -0.00034 -0.00033 -0.00032 -0.00016 -0.00017 0.00016 0.00015 0.00014 0.00008 0.00004 0.00022 0.00017 0.00004 -0.00002 0.00002 0.00000 0.00033 0.00037 -0.00003 0.00001 -0.00045 -0.00043 -0.00008 -0.00006 -0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00000 0.00003 0.00004 -0.00007 -0.00011 0.00000 -0.00004 0.00002 0.00002 0.00005 0.00006 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00017 -0.00001 -0.00014 -0.00006 -0.00020 -0.00008 -0.00002 -0.00007 -0.00001 -0.00007 -0.00001 0.00044 0.00040 -0.00034 -0.00033 -0.00032 -0.00016 -0.00017 0.00016 0.00015 0.00014 0.00008 0.00004 0.00022 0.00017 0.00004 -0.00002 0.00002 0.00000 0.00033 0.00037 -0.00003 0.00001 -0.00045 -0.00043 -0.00008 -0.00006 -0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00000 0.00003 0.00004 -0.00007 -0.00011 0.00000 -0.00004 0.00002 0.00002 0.00005 0.00006 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 2.76624 2.75135 3.16351 3.48676 2.55115 2.55581 2.55354 2.30584 2.52385 2.73569 2.52752 2.73106 2.62395 1.95710 2.49040 2.52694 2.61264 2.63329 1.91566 2.51575 2.53178 2.51447 2.52769 2.64612 2.63769 2.85840 2.62477 2.04507 2.62545 2.04538 2.04879 2.62513 2.63559 2.04082 2.06212 2.05637 2.06199 2.06234 2.05693 2.06219 2.09579 1.81461 1.89855 1.91948 1.90736 1.80484 2.06703 2.07239 2.13848 2.02444 2.01333 2.07195 2.28688 1.98281 2.00984 2.03463 2.01700 1.95254 2.16314 2.16731 2.03320 2.17835 2.07163 2.09032 2.09200 2.10084 1.85867 1.87831 1.96362 1.85829 1.94110 1.95767 2.07010 2.10904 2.10401 2.15723 2.11656 2.00933 2.13263 2.03147 2.11908 2.06630 2.00428 2.21257 2.07824 2.07054 2.13440 2.08308 2.04829 2.15182 2.01593 2.13414 2.13311 1.93066 1.83010 1.93118 1.92162 1.92673 1.92153 1.93152 1.82964 1.93169 1.92448 1.92039 1.92452 2.95168 0.31346 -1.06622 2.57874 0.96900 -1.66922 -1.47982 1.64094 2.48506 -0.67738 0.44129 -2.72114 0.00376 -3.13758 1.07194 -3.14014 -1.06888 0.00287 -3.13988 -1.07194 3.13657 1.06177 0.29580 -2.85822 2.93696 -0.21707 -3.13002 0.03247 0.00388 3.14145 -2.99210 0.16160 0.05160 -3.07788 -0.05108 3.08291 -3.09357 0.04042 3.12967 -0.00331 -3.13723 0.00409 -3.13260 0.00064 -3.14149 0.00134 3.12051 -0.02464 -0.04446 3.09358 0.02059 -3.12938 -3.11768 0.01554 1.38977 -2.80993 -0.73093 -1.75545 0.32804 2.40704 0.01158 -3.13884 -3.12159 0.01118 -0.02532 3.12050 3.12507 -0.01229 3.13898 -0.00314 -0.00235 3.13872 -3.14089 0.00123 -0.00051 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001356 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.877868e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 21 23 24 25 26 26 26 27 27 27 5 6 10 15 18 18 18 20 23 26 24 27 20 28 15 21 20 22 32 22 23 22 24 16 17 18 19 29 21 30 31 25 25 33 34 35 36 37 38 39 1.4638 1.4559 1.6741 1.8451 1.35 1.3525 1.3513 1.2202 1.3355 1.4477 1.3375 1.4452 1.3885 1.0356 1.3179 1.3372 1.3825 1.3935 1.0137 1.3313 1.3398 1.3306 1.3376 1.4003 1.3958 1.5126 1.389 1.0822 1.3893 1.0824 1.0842 1.3892 1.3947 1.08 1.0912 1.0882 1.0912 1.0913 1.0885 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 5 5 5 6 6 10 23 24 1 1 20 15 20 20 22 22 22 1 1 11 15 15 17 16 16 19 2 2 2 3 3 4 17 17 21 7 7 10 11 11 19 12 12 13 8 8 13 9 9 14 23 23 24 8 8 8 34 34 35 9 9 9 37 37 38 1 1 1 1 1 1 8 9 10 10 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 15 10 15 15 26 27 20 28 28 21 22 32 32 23 24 11 16 16 17 18 18 19 29 29 3 4 16 4 16 16 21 30 30 10 12 12 19 31 31 13 14 14 13 25 25 14 25 25 24 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0799 103.9694 108.7768 109.9765 109.2867 103.4107 118.4329 118.7396 122.5251 115.9904 115.3541 118.7143 131.0292 113.6068 115.1559 116.5773 115.5666 111.8716 123.9383 124.1784 116.4931 124.81 118.6966 119.7666 119.8634 120.3682 106.4951 107.6206 112.505 106.4726 111.2167 112.1659 118.6078 120.839 120.5512 123.5994 121.2696 115.1271 122.1901 116.3952 121.4143 118.3913 114.8372 126.7699 119.076 118.6327 122.2913 119.3525 117.3578 123.2897 115.5049 122.2767 122.2184 110.6172 104.8556 110.6468 110.1013 110.396 110.0957 110.6668 104.8295 110.6768 110.2653 110.0319 110.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 6 6 15 15 5 5 6 6 10 10 26 26 23 23 23 27 27 24 24 24 1 1 28 28 21 21 15 15 22 22 32 32 20 20 32 32 23 23 22 22 24 24 22 22 1 1 11 11 15 15 18 18 15 15 15 17 17 17 16 16 29 29 17 17 30 30 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 10 10 10 10 10 10 15 15 15 15 15 15 23 23 26 26 26 24 24 27 27 27 20 20 20 20 15 15 21 21 20 20 20 20 22 22 22 22 22 22 23 23 22 22 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 25 25 25 20 28 20 28 20 28 11 16 11 16 11 16 13 25 34 35 36 14 25 37 38 39 7 12 7 12 1 16 19 31 7 10 7 10 13 14 13 14 12 14 8 25 12 13 9 25 17 18 17 18 19 29 19 29 2 3 4 2 3 4 21 30 21 30 11 31 11 31 24 33 24 33 23 33 23 169.1204 17.9693 -61.0898 147.7591 55.5233 -95.6278 -84.7827 94.0197 142.3872 -38.8104 25.2881 -155.9095 0.1901 -179.7928 61.4372 -179.8978 -61.2242 0.1736 -179.8921 -61.4268 179.7038 60.8269 16.9437 -163.766 168.2628 -12.4469 -179.3392 1.8618 0.2209 179.9914 -171.4538 9.2377 2.9581 -176.3503 -2.9013 176.6623 -177.2441 2.3194 179.3184 -0.1871 -179.7511 0.2312 -179.4837 0.037 -179.9957 0.0742 178.796 -1.4052 -2.5475 177.2513 1.1788 -179.3015 -178.6328 0.8869 79.6244 -161.0004 -41.8827 -100.5809 18.7944 137.912 0.6645 -179.8413 -178.8528 0.6415 -1.4504 178.7906 179.0539 -0.7052 179.8491 -0.1809 -0.1333 179.8367 -179.9587 0.0713 -0.0272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2856.4918212925 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0447178873 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.615833 0.000000 4.609082 2.165286 0.000000 3.025320 2.180091 2.165990 0.000000 1.463825 4.541915 5.069946 3.216265 0.000000 1.455938 2.889946 4.429352 2.833822 2.529610 0.000000 3.010850 4.540518 6.096892 5.295293 4.366706 3.071709 0.000000 5.439656 9.003507 9.547312 8.025150 4.899767 6.650194 6.321269 0.000000 7.968744 11.014371 11.980022 10.896232 8.244514 8.886686 6.845876 4.674930 0.000000 1.674073 4.947347 6.102301 4.686767 2.475570 2.566640 2.300461 4.411046 6.369833 0.000000 2.636846 4.432941 4.744152 4.216915 3.314952 3.739278 3.286639 5.567212 7.368474 2.822783 0.000000 3.901469 6.535535 7.807694 6.767723 4.761427 4.534393 2.269732 4.646182 4.604627 2.338754 3.803191 0.000000 4.104871 7.503772 8.391706 7.029919 4.208339 5.178361 4.146256 2.306020 4.045788 2.644165 4.158910 2.340566 0.000000 5.836449 8.755232 9.845194 8.773276 6.329897 6.665698 4.543056 4.065935 2.309096 4.209373 5.394416 2.295627 2.379814 0.000000 1.845137 3.219038 3.674285 2.950917 2.699278 2.701649 3.229415 6.172959 8.313507 2.764031 1.317852 4.327582 4.787172 6.215109 0.000000 2.872314 2.381946 2.365980 2.378281 3.618590 3.226214 4.128461 7.512689 9.642797 4.067747 2.402244 5.582980 6.186951 7.534770 1.400259 0.000000 4.129030 3.301966 2.703162 3.548181 4.820208 4.569452 4.874340 8.210649 10.027045 5.084059 2.768305 6.225487 6.900008 8.021776 2.377556 1.395810 0.000000 3.306700 1.349988 1.352468 1.351265 3.930847 3.098262 4.867929 8.439540 10.819189 4.799630 3.802684 6.566503 7.180950 8.646897 2.582038 1.512610 2.502771 0.000000 4.548731 4.524920 4.078615 4.696814 5.207949 5.270869 4.889519 7.745519 9.209421 5.106895 2.387001 5.837570 6.452261 7.359278 2.710565 2.408850 1.388967 3.783969 0.000000 2.688894 5.182109 6.536139 5.461031 3.788152 3.195159 1.220212 5.109835 5.936488 1.388529 3.042234 1.382548 2.937384 3.638639 3.213646 4.409997 5.218349 5.261576 5.090744 0.000000 3.915807 4.955834 4.896725 4.926707 4.540676 4.895293 4.158934 6.444886 7.857929 4.109934 1.337195 4.672969 5.128530 6.042845 2.284321 2.747222 2.389028 4.259382 1.389337 4.095213 0.000000 4.525088 7.578451 8.655658 7.484650 5.008474 5.402650 3.598599 3.498366 3.491439 2.900145 4.325679 1.393476 1.331279 1.330596 5.026797 6.381120 6.995041 7.431313 6.472517 2.526372 5.166001 0.000000 5.240257 8.720609 9.460133 8.059759 5.067595 6.379637 5.477842 1.335548 3.572244 3.908023 5.174453 3.549777 1.339754 2.730400 5.889620 7.278330 7.927049 8.295946 7.382372 4.274123 6.024662 2.272271 0.000000 6.664452 9.802734 10.753820 9.598868 6.908548 7.618482 5.773816 3.581214 1.337494 5.080439 6.196203 3.510356 2.708385 1.337590 7.082629 8.438196 8.907167 9.576089 8.175594 4.770135 6.808046 2.257389 2.354462 0.000000 6.477625 9.856719 10.643288 9.343134 6.423113 7.563381 6.239602 2.343412 2.334214 5.027838 6.163758 4.070698 2.390246 2.404624 7.006985 8.389332 8.926435 9.485066 8.243891 5.099975 6.857323 2.677557 1.389171 1.394700 0.000000 4.516419 8.059261 8.499449 6.858041 3.702542 5.739375 6.045944 1.447695 5.950648 3.866730 5.019820 4.833527 2.677871 4.919238 5.383758 6.647177 7.465300 7.421520 7.199260 4.894121 6.019748 4.009123 2.391792 4.744499 3.667521 0.000000 8.512313 11.263318 12.355489 11.417323 9.004057 9.291188 6.886562 5.958788 1.445236 6.887426 7.814679 4.796097 4.917098 2.689981 8.755340 10.018088 10.330389 11.201294 9.492166 6.177642 8.210606 4.020217 4.749163 2.395096 3.664193 7.137347 0.000000 2.322632 5.818837 6.758710 5.279543 2.554510 3.433076 3.171398 3.378909 5.763774 1.035648 3.093443 2.450862 1.798980 3.786646 3.308792 4.682765 5.614848 5.505642 5.477753 2.057216 4.333438 2.464147 2.959027 4.435149 4.173662 2.884336 6.465802 0.000000 5.016915 3.416878 2.351705 3.836850 5.672342 5.269294 5.747740 9.262469 11.081946 6.084393 3.850490 7.242588 7.976934 9.073269 3.369505 2.150292 1.082204 2.689228 2.149475 6.201456 3.376934 8.058085 9.005268 9.976320 10.007133 8.473589 11.347691 6.654476 0.000000 5.628078 5.367990 4.720168 5.631730 6.256771 6.332432 5.763742 8.512929 9.721734 6.114671 3.360249 6.631824 7.270667 7.997695 3.792376 3.396536 2.154554 4.655988 1.082371 6.002318 2.151871 7.227810 8.130365 8.777129 8.892330 8.050237 9.942585 6.443327 2.490960 0.000000 4.689580 6.014293 5.956624 5.970366 5.230658 5.761634 4.621349 6.257624 7.280518 4.563325 2.062163 4.687029 5.023238 5.676516 3.246191 3.830502 3.385371 5.342624 2.162382 4.424774 1.084170 4.986956 5.769104 6.336547 6.429929 6.052630 7.620348 4.611540 4.294210 2.504645 0.000000 4.688087 6.918467 8.280427 7.418042 5.677518 5.153961 2.425089 5.502201 4.606366 3.229450 4.385922 1.013723 3.224769 2.401247 4.938731 6.081516 6.603559 7.075479 6.159145 2.015335 5.071318 2.042144 4.312409 3.733531 4.580219 5.804856 4.485136 3.454728 7.572909 6.861299 5.013403 0.000000 7.397870 10.830045 11.527510 10.200040 7.203912 8.521066 7.312986 2.618716 2.599621 6.014059 7.061246 5.150559 3.372773 3.382773 7.925362 9.298138 9.807747 10.397184 9.086996 6.164113 7.701636 3.757498 2.167574 2.171994 1.079954 4.061503 4.041766 5.107200 10.883837 9.694900 7.216027 5.639453 0.000000 3.921258 7.337182 7.628379 6.135720 3.142961 5.274468 5.577422 2.097412 6.188902 3.455806 4.076498 4.585082 2.676980 4.946772 4.504624 5.736216 6.469450 6.606058 6.167955 4.496530 5.015527 3.933096 2.713972 4.942813 4.018780 1.091226 7.284926 2.540649 7.473539 7.002194 5.073512 5.557799 4.531022 0.000000 5.306689 8.757295 9.029991 7.350838 4.276487 6.509249 7.082371 2.021821 6.696608 4.859331 5.844647 5.921513 3.736836 5.899091 6.155794 7.332731 8.136296 8.030514 7.900325 5.951387 6.783689 5.064591 3.246231 5.576559 4.365020 1.088183 7.965841 3.915888 9.101899 8.722264 6.813885 6.890411 4.528305 1.786372 0.000000 4.077875 7.658736 8.316096 6.520984 3.305678 5.121545 5.646018 2.097722 6.191685 3.415186 5.126865 4.586768 2.671843 4.947248 5.279131 6.542140 7.518160 7.158800 7.410976 4.521532 6.277955 3.931205 2.712943 4.944330 4.020220 1.091156 7.286982 2.534077 8.514073 8.342981 6.448363 5.574152 4.533217 1.792017 1.786254 0.000000 8.276415 10.816034 11.841601 11.074268 8.866157 9.071009 6.498266 6.207365 2.095962 6.716208 7.296927 4.549796 4.956005 2.688911 8.303245 9.498772 9.689616 10.744598 8.781918 5.894830 7.549947 3.951245 4.959023 2.718596 4.023892 7.293375 1.091340 6.375513 10.676441 9.154625 6.903627 4.133543 4.520909 7.277330 8.169970 7.496219 0.000000 9.579381 12.344603 13.410552 12.484105 10.028016 10.373547 7.967245 6.694502 2.019590 7.955632 8.831394 5.884286 5.890361 3.748055 9.805690 11.065137 11.337456 12.269036 10.450513 7.265783 9.172180 5.072832 5.570845 3.248502 4.353006 7.958345 1.088478 7.497877 12.349347 10.850146 8.522431 5.558988 4.496136 8.154909 8.716195 8.156678 1.788493 0.000000 8.349004 11.034367 12.293122 11.289749 8.922364 8.980792 6.554446 6.203753 2.096023 6.692392 7.927844 4.547601 4.949112 2.683321 8.744336 10.002943 10.415636 11.090309 9.691514 5.910760 8.437354 3.944666 4.954186 2.714667 4.020331 7.290046 1.091260 6.369591 11.425658 10.212705 7.964203 4.151540 4.518521 7.491077 8.166805 7.276052 1.788230 1.788450 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5116,.9577,-.7335;-4.7316,-.559,-1.3707;-5.7924,-.2358,.489;-4.4814,1.3095,-.2757;-1.4156,2.2607,-.0733;-2.2646,.8209,-1.9721;-.3332,-1.5657,-1.8774;3.3012,2.5808,1.2139;6.1613,-.9772,.2061;.0828,.5117,-.9812;-1.1356,-.7821,1.2119;1.7812,-1.0797,-1.2105;2.5232,.7807,.0005;3.9685,-1.0383,-.5149;-2.1184,-.2842,.4889;-3.4653,-.6335,.6454;-3.748,-1.6114,1.6005;-4.6108,-.0282,-.1353;-2.7164,-2.1618,2.3502;.4464,-.7656,-1.3866;-1.4213,-1.7073,2.1341;2.7999,-.4027,-.5429;3.5251,1.3932,.6455;4.9541,-.4061,.1317;4.7937,.8359,.7455;1.9764,3.1554,1.1109;6.3615,-2.2634,-.4217;.7881,1.0143,-.4133;-4.7698,-1.931,1.7584;-2.9155,-2.9229,3.0935;-.5848,-2.0913,2.707;2.0335,-1.9944,-1.5672;5.6019,1.331,1.2633;1.2391,2.5096,1.5906;2.0421,4.1045,1.6391;1.7108,3.3252,.0663;5.7089,-3.0157,.0248;7.4048,-2.5077,-.2299;6.1793,-2.2005,-1.4958; 0.3853443 0.0906252 0.0860321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 674 RedAO= T EigKep= 1.35D-06 NBF= 674 NBsUse= 673 1.00D-06 EigRej= 9.75D-07 NBFU= 673 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.67915477627 -1850.67915478 1 1.844974652192e+03 -1.006831704929e+04 3.516209314216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 12141 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= 730000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.92D-14 1.00D-09 XBig12= 2.75D+02 5.79D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.92D-14 1.00D-09 XBig12= 6.67D+01 1.58D+00. 117 vectors produced by pass 2 Test12= 5.92D-14 1.00D-09 XBig12= 5.49D-01 5.47D-02. 117 vectors produced by pass 3 Test12= 5.92D-14 1.00D-09 XBig12= 3.12D-03 4.32D-03. 117 vectors produced by pass 4 Test12= 5.92D-14 1.00D-09 XBig12= 1.19D-05 2.82D-04. 110 vectors produced by pass 5 Test12= 5.92D-14 1.00D-09 XBig12= 2.52D-08 1.05D-05. 64 vectors produced by pass 6 Test12= 5.92D-14 1.00D-09 XBig12= 4.75D-11 6.23D-07. 5 vectors produced by pass 7 Test12= 5.92D-14 1.00D-09 XBig12= 7.04D-14 2.88D-08. 2 vectors produced by pass 8 Test12= 5.92D-14 1.00D-09 XBig12= 1.12D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 766 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.382 -8.785 299.639 23.448 1.665 248.753 397.712 -4.597 343.470 36.336 6.817 289.244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123323.800S Mon May 9 14:18:06 2022 -89.09837 -24.73015 -24.72968 -24.72633 -19.17891 -19.17714 -19.14717 -19.14614 -19.12334 -14.37665 -14.37276 -14.35493 -14.33318 -14.32726 -10.45339 -10.34334 -10.31138 -10.29694 -10.29474 -10.28017 -10.24543 -10.24086 -10.22598 -10.22219 -10.22143 -10.21070 -10.18439 -8.15952 -6.12268 -6.12171 -6.12045 -1.33680 -1.24883 -1.24619 -1.15393 -1.10501 -1.09881 -1.09106 -1.04110 -1.02626 -0.99704 -0.96066 -0.93589 -0.90871 -0.86078 -0.82166 -0.80977 -0.75144 -0.74595 -0.72600 -0.70729 -0.69661 -0.67543 -0.67173 -0.64114 -0.62514 -0.61512 -0.61088 -0.60309 -0.58866 -0.58054 -0.56786 -0.54276 -0.53417 -0.52607 -0.51623 -0.50625 -0.50300 -0.50071 -0.49364 -0.48976 -0.48583 -0.48295 -0.47956 -0.47688 -0.46304 -0.45881 -0.45410 -0.44958 -0.44252 -0.44113 -0.43523 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2.04279 2.05183 2.06182 2.07152 2.07903 2.08569 2.10601 2.11550 2.12072 2.12911 2.13948 2.14742 2.16585 2.18093 2.19645 2.20527 2.21266 2.22009 2.22635 2.24149 2.29489 2.32063 2.32939 2.35821 2.36949 2.38950 2.39363 2.42269 2.43503 2.44002 2.44482 2.46418 2.49177 2.49611 2.50846 2.51268 2.52456 2.53358 2.53659 2.54351 2.54933 2.55447 2.56727 2.58995 2.60262 2.65714 2.66319 2.67756 2.68474 2.69953 2.70350 2.71614 2.73793 2.74225 2.74621 2.74949 2.75683 2.76221 2.77216 2.77561 2.79335 2.79803 2.80728 2.81581 2.82805 2.83009 2.83634 2.83840 2.84785 2.85288 2.86280 2.86786 2.87703 2.88258 2.89540 2.90932 2.92289 2.93117 2.93897 2.95426 2.96271 2.96955 2.98364 2.99567 3.00272 3.02321 3.03069 3.03844 3.03937 3.04140 3.06382 3.07380 3.11266 3.12673 3.13954 3.15130 3.19970 3.21279 3.21968 3.23572 3.26700 3.30309 3.34448 3.34611 3.36759 3.38114 3.39228 3.41523 3.45013 3.47239 3.49090 3.49627 3.52600 3.54656 3.56444 3.59612 3.60123 3.69184 3.69404 3.70237 3.73176 3.73681 3.74654 3.75695 3.75993 3.76679 3.77860 3.78422 3.78760 3.79011 3.81527 3.88941 3.89557 3.90577 3.91156 3.93368 3.93694 3.95054 3.95803 3.97223 3.97572 4.00176 4.01642 4.04055 4.06683 4.07241 4.11389 4.16145 4.18371 4.19680 4.28938 4.34126 4.37997 4.42306 4.50769 4.58845 4.67899 4.69386 4.74366 4.90547 4.92700 4.95843 4.99539 5.00324 5.04421 5.06406 5.09435 5.10726 5.14884 5.16192 5.19663 5.20015 5.26961 5.30792 5.31366 5.35873 5.39061 5.76220 5.82379 5.83107 6.31219 6.35227 6.37406 6.38157 6.38753 6.44470 6.47341 6.72596 6.74347 8.19088 17.40351 17.44220 17.53166 23.49319 23.64067 23.72272 23.83974 23.89079 23.89479 23.91549 23.92507 23.92644 23.97180 24.02684 24.09920 24.11679 35.52994 35.59541 35.64175 35.68538 35.72938 49.87197 49.92464 49.94372 49.97367 50.02464 66.74703 66.76246 66.81577 189.30249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.560171 -0.038967 -0.141951 -0.077971 -0.190013 -0.203897 -0.350221 -0.236370 -0.220270 -0.446859 0.234317 -0.420588 -0.293292 -0.183929 -0.547501 0.245458 -0.311619 0.238898 -0.302563 0.183191 0.040881 -0.030384 0.507937 0.387327 -0.616383 -0.248066 -0.252418 0.469299 0.193618 0.188360 0.187798 0.400293 0.172587 0.187471 0.185380 0.187601 0.178315 0.184876 0.179484 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S F F F O O O O O N N N N N C C C C C C C C C C C C C 0.560171 -0.038967 -0.141951 -0.077971 -0.190013 -0.203897 -0.350221 -0.236370 -0.220270 0.022440 0.234317 -0.020295 -0.293292 -0.183929 -0.547501 0.245458 -0.118002 0.238898 -0.114203 0.183191 0.228679 -0.030384 0.507937 0.387327 -0.443796 0.312387 0.290258 0.00000 2.32086558e+00 -2.29589961e+00 3.17483438e+00 3.72382062e+02 -8.78533182e+00 2.99639287e+02 2.34477041e+01 1.66494499e+00 2.48753478e+02 -10.4608 -0.0012 -0.0011 0.0007 7.8710 11.7764 15.2379 21.7869 26.5915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9647 21.5250 25.9001 57.4493 63.3360 73.9757 84.1213 87.4494 107.2319 121.1903 125.9832 145.1423 158.3960 185.3754 190.2712 209.0815 215.7922 222.9212 229.0100 245.8667 259.0830 264.8066 269.7357 302.3453 333.3930 345.7029 362.0689 374.3377 377.0592 425.6843 427.7906 478.3501 494.1983 519.0659 524.5095 560.0328 572.5247 580.7076 608.3363 619.8462 630.0536 649.4113 691.5796 699.0958 705.7940 714.8525 733.7581 751.3319 766.1370 777.9493 791.5590 794.4971 826.4588 830.0859 884.9684 926.8106 984.7917 989.8356 1009.9885 1018.4049 1019.2725 1035.3232 1070.4234 1076.7362 1081.0385 1089.2707 1111.4915 1117.4916 1136.7422 1169.6248 1170.0730 1177.3270 1184.6486 1212.4596 1218.2258 1251.5120 1257.6989 1280.5525 1310.0328 1317.7776 1329.2948 1373.2894 1385.7762 1437.6601 1443.7012 1475.9488 1477.2592 1479.9282 1480.1804 1483.1350 1483.8764 1489.3905 1513.3680 1525.7812 1588.7819 1599.6752 1625.9029 1627.5212 1716.7753 3047.9238 3048.6342 3127.1972 3130.6819 3155.2312 3157.3314 3175.4765 3188.4049 3208.0130 3219.6642 3234.4365 3581.2983 6.9666 9.7429 6.4877 7.1565 10.4236 3.0287 10.1880 6.9972 8.1566 9.6617 3.8461 8.2053 6.2565 4.4545 1.4591 2.0265 4.7362 7.0446 3.6944 9.4879 3.4904 2.3338 7.0158 12.4203 5.0173 8.4366 5.9157 6.1559 9.5874 10.0814 8.7082 7.8565 10.1799 6.8925 4.7342 15.5159 9.0442 1.1500 7.4645 7.1112 5.9547 8.4860 3.2471 5.7599 8.3364 7.2919 1.6851 8.8199 3.9995 4.3354 2.8767 8.9633 1.4716 2.4259 3.9886 6.5000 1.3848 7.1381 8.6708 7.2649 1.4260 10.3408 6.0828 2.6596 5.1876 9.6118 5.4370 3.1125 2.5970 1.2653 1.2636 1.6716 1.8774 1.9195 1.6180 2.6916 2.9650 11.1651 7.4849 2.2418 9.0204 2.8139 2.6286 2.3773 2.6723 1.3973 1.5418 1.6739 1.1369 1.0513 1.0498 1.2783 2.1448 2.1066 9.4654 4.8622 6.2532 6.6826 7.0572 1.0296 1.0297 1.1086 1.1092 1.1066 1.1052 1.0823 1.0915 1.0927 1.0971 1.0949 1.0779 0.0009 0.0027 0.0026 0.0139 0.0246 0.0098 0.0425 0.0315 0.0553 0.0836 0.0360 0.1018 0.0925 0.0902 0.0311 0.0522 0.1299 0.2063 0.1142 0.3379 0.1380 0.0964 0.3007 0.6689 0.3286 0.5941 0.4569 0.5082 0.8031 1.0763 0.9389 1.0592 1.4649 1.0941 0.7674 2.8672 1.7467 0.2285 1.6276 1.6098 1.3927 2.1086 0.9150 1.6586 2.4467 2.1955 0.5345 2.9334 1.3831 1.5459 1.0620 3.3335 0.5922 0.9848 1.8405 3.2896 0.7913 4.1206 5.2112 4.4394 0.8728 6.5306 4.1064 1.8167 3.5719 6.7193 3.9575 2.2901 1.9772 1.0198 1.0193 1.3652 1.5523 1.6625 1.4147 2.4839 2.7633 10.7872 7.5684 2.2936 9.3911 3.1267 2.9741 2.8950 3.2816 1.7934 1.9824 2.1600 1.4676 1.3625 1.3620 1.6707 2.8942 2.8895 14.0773 7.3307 9.7397 10.4291 12.2550 5.6354 5.6387 6.3876 6.4051 6.4910 6.4913 6.4300 6.5375 6.6254 6.7008 6.7487 8.1453 0.8486 0.6321 2.5963 2.5671 0.0341 9.0477 2.6027 1.8851 2.0034 0.1281 0.1785 0.1507 1.4327 1.4160 0.2134 5.0425 1.9466 30.6514 14.8084 1.4279 0.0857 1.3268 3.3309 8.8578 6.8002 1.4619 3.5787 7.7195 20.8260 40.6133 5.8712 20.1633 127.2666 7.0229 57.5522 178.9796 16.5452 159.1456 1.2154 62.9155 12.7188 10.1295 2.5037 28.1702 1.0880 7.0738 87.8380 93.3709 20.6691 24.5562 11.3626 18.9174 58.4647 108.7810 111.1944 23.7758 4.4600 121.6860 30.7825 70.5259 3.5091 98.2360 202.4062 35.8132 387.1938 280.8922 567.9423 62.6568 58.6136 1.4652 0.1347 30.2226 415.8151 453.6273 40.9072 468.2648 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Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] 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 0 395.2298095999998 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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 flazasulfuron CONF119 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 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2856.4918212925 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0447178873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.615833 0.000000 4.609082 2.165286 0.000000 3.025320 2.180091 2.165990 0.000000 1.463825 4.541915 5.069946 3.216265 0.000000 1.455938 2.889946 4.429352 2.833822 2.529610 0.000000 3.010850 4.540518 6.096892 5.295293 4.366706 3.071709 0.000000 5.439656 9.003507 9.547312 8.025150 4.899767 6.650194 6.321269 0.000000 7.968744 11.014371 11.980022 10.896232 8.244514 8.886686 6.845876 4.674930 0.000000 1.674073 4.947347 6.102301 4.686767 2.475570 2.566640 2.300461 4.411046 6.369833 0.000000 2.636846 4.432941 4.744152 4.216915 3.314952 3.739278 3.286639 5.567212 7.368474 2.822783 0.000000 3.901469 6.535535 7.807694 6.767723 4.761427 4.534393 2.269732 4.646182 4.604627 2.338754 3.803191 0.000000 4.104871 7.503772 8.391706 7.029919 4.208339 5.178361 4.146256 2.306020 4.045788 2.644165 4.158910 2.340566 0.000000 5.836449 8.755232 9.845194 8.773276 6.329897 6.665698 4.543056 4.065935 2.309096 4.209373 5.394416 2.295627 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2.714667 4.020331 7.290046 1.091260 6.369591 11.425658 10.212705 7.964203 4.151540 4.518521 7.491077 8.166805 7.276052 1.788230 1.788450 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 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0.3853443 0.0906252 0.0860321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 674 RedAO= T EigKep= 1.35D-06 NBF= 674 NBsUse= 673 1.00D-06 EigRej= 9.75D-07 NBFU= 673 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.67915477637 -1850.67915478 1 1.844974652143e+03 -1.006831704857e+04 3.516209313544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1099.300S Mon May 9 14:18:55 2022 -89.09837 -24.73015 -24.72968 -24.72633 -19.17891 -19.17714 -19.14717 -19.14614 -19.12334 -14.37665 -14.37276 -14.35493 -14.33318 -14.32726 -10.45339 -10.34334 -10.31138 -10.29694 -10.29474 -10.28017 -10.24543 -10.24086 -10.22598 -10.22219 -10.22143 -10.21070 -10.18439 -8.15952 -6.12268 -6.12171 -6.12045 -1.33680 -1.24883 -1.24619 -1.15393 -1.10501 -1.09881 -1.09106 -1.04110 -1.02626 -0.99704 -0.96066 -0.93589 -0.90871 -0.86078 -0.82166 -0.80977 -0.75144 -0.74595 -0.72600 -0.70729 -0.69661 -0.67543 -0.67173 -0.64114 -0.62514 -0.61512 -0.61088 -0.60309 -0.58866 -0.58054 -0.56786 -0.54276 -0.53417 -0.52607 -0.51623 -0.50625 -0.50300 -0.50071 -0.49364 -0.48976 -0.48583 -0.48295 -0.47956 -0.47688 -0.46304 -0.45881 -0.45410 -0.44958 -0.44252 -0.44113 -0.43523 -0.43134 -0.42890 -0.42305 -0.41181 -0.38340 -0.37772 -0.37571 -0.36898 -0.36587 -0.36133 -0.35380 -0.34657 -0.34036 -0.32827 -0.32356 -0.31164 -0.30629 -0.30344 -0.29994 -0.29532 -0.29338 -0.25016 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0.37386 0.37460 0.38168 0.38675 0.39286 0.39430 0.39529 0.40210 0.40755 0.41093 0.41627 0.42255 0.42729 0.43326 0.43742 0.43906 0.44633 0.44718 0.45364 0.45659 0.45942 0.46341 0.47023 0.47420 0.48345 0.49341 0.50088 0.50352 0.51389 0.51960 0.52661 0.53290 0.53594 0.53902 0.54511 0.55320 0.56220 0.56491 0.56968 0.57337 0.57567 0.58566 0.58969 0.60042 0.60696 0.60986 0.62325 0.62568 0.63133 0.63271 0.64530 0.64814 0.65546 0.65962 0.66574 0.66929 0.67566 0.68332 0.68968 0.69538 0.69778 0.70745 0.71305 0.71995 0.73153 0.73251 0.73985 0.74511 0.74825 0.75861 0.76069 0.77031 0.77360 0.78449 0.79489 0.79709 0.81167 0.81955 0.82425 0.83037 0.83746 0.84567 0.85042 0.86846 0.87671 0.88072 0.89871 0.90817 0.91183 0.91853 0.92288 0.93118 0.93619 0.93816 0.94723 0.95146 0.95685 0.96772 0.97485 0.97937 0.98253 0.99192 1.00106 1.00899 1.01458 1.01645 1.02211 1.02744 1.03791 1.04298 1.04788 1.05088 1.05442 1.07044 1.07239 1.08125 1.09125 1.09457 1.10171 1.10653 1.13146 1.13536 1.14365 1.15315 1.16030 1.16540 1.17208 1.17917 1.18652 1.20083 1.20300 1.20590 1.22561 1.23309 1.23867 1.24151 1.25716 1.26238 1.26707 1.28058 1.29024 1.29298 1.31092 1.31563 1.32290 1.33236 1.33856 1.35432 1.36217 1.36425 1.36803 1.38907 1.40744 1.41338 1.41815 1.42486 1.43491 1.44357 1.44609 1.45073 1.45994 1.47901 1.48013 1.48737 1.49785 1.50907 1.51821 1.52315 1.52949 1.53455 1.53967 1.54455 1.55004 1.55597 1.56351 1.56891 1.58133 1.59257 1.59989 1.60661 1.61853 1.62338 1.64399 1.65035 1.65919 1.66430 1.66950 1.68142 1.68683 1.68875 1.69728 1.70563 1.71172 1.71323 1.72189 1.73562 1.74048 1.75740 1.76195 1.76752 1.77893 1.79590 1.80086 1.80464 1.81746 1.82749 1.83268 1.84556 1.86874 1.89224 1.89559 1.90451 1.90734 1.91903 1.92744 1.93026 1.93616 1.93978 1.96545 1.98517 1.99135 2.00461 2.01099 2.02402 2.02990 2.04279 2.05183 2.06182 2.07152 2.07903 2.08569 2.10601 2.11550 2.12072 2.12911 2.13948 2.14742 2.16585 2.18093 2.19645 2.20527 2.21266 2.22009 2.22635 2.24149 2.29489 2.32063 2.32939 2.35821 2.36949 2.38950 2.39363 2.42269 2.43503 2.44002 2.44482 2.46418 2.49177 2.49611 2.50846 2.51268 2.52456 2.53358 2.53659 2.54351 2.54933 2.55447 2.56727 2.58995 2.60262 2.65714 2.66319 2.67756 2.68474 2.69953 2.70350 2.71614 2.73793 2.74225 2.74621 2.74949 2.75683 2.76221 2.77216 2.77561 2.79335 2.79803 2.80728 2.81581 2.82805 2.83009 2.83634 2.83840 2.84785 2.85288 2.86280 2.86786 2.87703 2.88258 2.89540 2.90932 2.92289 2.93117 2.93897 2.95426 2.96271 2.96955 2.98364 2.99567 3.00272 3.02321 3.03069 3.03844 3.03937 3.04140 3.06382 3.07380 3.11266 3.12673 3.13954 3.15130 3.19970 3.21279 3.21968 3.23572 3.26700 3.30309 3.34448 3.34611 3.36759 3.38114 3.39228 3.41523 3.45013 3.47239 3.49090 3.49627 3.52600 3.54656 3.56444 3.59612 3.60123 3.69184 3.69404 3.70237 3.73176 3.73681 3.74654 3.75695 3.75993 3.76679 3.77860 3.78422 3.78760 3.79011 3.81527 3.88941 3.89557 3.90577 3.91156 3.93368 3.93694 3.95054 3.95803 3.97223 3.97572 4.00176 4.01642 4.04055 4.06683 4.07241 4.11389 4.16145 4.18371 4.19680 4.28938 4.34126 4.37997 4.42306 4.50769 4.58845 4.67899 4.69386 4.74366 4.90547 4.92700 4.95843 4.99539 5.00324 5.04421 5.06406 5.09435 5.10726 5.14884 5.16192 5.19663 5.20015 5.26961 5.30792 5.31366 5.35873 5.39061 5.76220 5.82379 5.83107 6.31219 6.35227 6.37406 6.38157 6.38753 6.44470 6.47341 6.72596 6.74347 8.19088 17.40351 17.44220 17.53166 23.49319 23.64067 23.72272 23.83974 23.89079 23.89479 23.91549 23.92507 23.92644 23.97180 24.02684 24.09920 24.11679 35.52994 35.59541 35.64175 35.68538 35.72938 49.87197 49.92464 49.94372 49.97367 50.02464 66.74703 66.76246 66.81577 189.30249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.560170 -0.038967 -0.141951 -0.077971 -0.190013 -0.203897 -0.350221 -0.236369 -0.220270 -0.446859 0.234317 -0.420588 -0.293292 -0.183929 -0.547501 0.245458 -0.311619 0.238898 -0.302563 0.183191 0.040881 -0.030384 0.507937 0.387327 -0.616383 -0.248066 -0.252418 0.469299 0.193618 0.188360 0.187798 0.400293 0.172587 0.187471 0.185380 0.187601 0.178315 0.184876 0.179484 -0.00000 5.8991 -5.8356 8.0696 11.5746 -148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885 4.6158 2.8079 -7.4237 6.0291 -27.1265 -9.3885 65.5092 -16.0603 34.9475 17.1435 -131.4849 30.1709 -18.1222 -21.0085 32.6524 40.5629 -11172.2280 -2019.6362 -1372.0908 -345.7848 -327.3582 -30.5201 -19.6297 -70.1928 -67.7833 -2027.7431 -2146.8333 -514.3056 -28.0503 -85.6421 46.7811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-09T00:00:00.000 0 Wavefunction flazasulfuron CONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.6791548 RMSD=3.912e-09 Dipole=1.0873456,0.1331617,-4.4200789 Quadrupole=8.2618544,-2.0766502,-6.1852041,11.8170335,17.1799879,-2.9411627 PG=C01 [X(C13H12F3N5O5S1)] 0 -0.9240066488 -0.5383660692 1.5614753691 0 -4.4510071299 0.072375854 2.0728589792 0 -5.375563504 -1.6711689658 1.1819558559 0 -3.5293300413 -1.8909908757 2.2930877023 0 -0.3488945052 -1.8603289853 1.8153354445 0 -1.6163813304 0.1729821863 2.626537655 0 -0.7915718456 2.302093184 0.5717935018 0 4.0510696436 -1.659204558 -0.3311930037 0 5.3118928635 2.2697292003 -2.5286398385 0 0.3732492336 0.3689337773 1.0169984561 0 -1.3491999924 -0.5069983797 -1.0406740503 0 1.3123691302 2.0931982257 -0.2537249928 0 2.6771807251 0.191797508 -0.2683539066 0 3.3062804804 2.1960526583 -1.3867046985 0 -2.023519243 -0.6428864059 0.0834091649 0 -3.4041611446 -0.8666538062 0.1503591744 0 -4.0906051124 -0.8912299642 -1.0647439527 0 -4.1827800443 -1.0834278769 1.4289330364 0 -3.3933221944 -0.7231533958 -2.2541880244 0 0.2192021115 1.6287771826 0.4539037279 0 -2.0162440337 -0.5474907468 -2.1989071429 0 2.486394148 1.4537820756 -0.6469021705 0 3.8112602868 -0.3920146513 -0.6781939781 0 4.4330763714 1.5929226636 -1.7813073313 0 4.7507606358 0.2748248853 -1.4543762214 0 3.0669794034 -2.3514475634 0.4739083775 0 5.0137864937 3.6387585688 -2.8830397906 0 1.1950233945 -0.1673578405 0.6858714195 0 -5.1612241207 -1.0487702664 -1.0757407868 0 -3.9084685345 -0.7366339209 -3.2060117813 0 -1.4247192402 -0.4316528721 -3.1000759936 0 1.1974180404 3.0371737746 -0.6049104402 0 5.666049885 -0.1951864011 -1.7824548471 0 2.1148197882 -2.4167486498 -0.0551487413 0 3.4800783738 -3.346816468 0.6246804988 0 2.934753684 -1.8509577972 1.4344534872 0 4.0987010989 3.6928021823 -3.4752570629 0 5.8663541748 3.9650336939 -3.475878407 0 4.9170448587 4.2560625369 -1.9883747921 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.924,-.5384,1.5615;-4.451,.0724,2.0729;-5.3756,-1.6712,1.182;-3.5293,-1.891,2.2931;-.3489,-1.8603,1.8153;-1.6164,.173,2.6265;-.7916,2.3021,.5718;4.0511,-1.6592,-.3312;5.3119,2.2697,-2.5286;.3732,.3689,1.017;-1.3492,-.507,-1.0407;1.3124,2.0932,-.2537;2.6772,.1918,-.2684;3.3063,2.1961,-1.3867;-2.0235,-.6429,.0834;-3.4042,-.8667,.1504;-4.0906,-.8912,-1.0647;-4.1828,-1.0834,1.4289;-3.3933,-.7232,-2.2542;.2192,1.6288,.4539;-2.0162,-.5475,-2.1989;2.4864,1.4538,-.6469;3.8113,-.392,-.6782;4.4331,1.5929,-1.7813;4.7508,.2748,-1.4544;3.067,-2.3514,.4739;5.0138,3.6388,-2.883;1.195,-.1674,.6859;-5.1612,-1.0488,-1.0757;-3.9085,-.7366,-3.206;-1.4247,-.4317,-3.1001;1.1974,3.0372,-.6049;5.6661,-.1952,-1.7825;2.1148,-2.4167,-.0551;3.4801,-3.3468,.6247;2.9348,-1.851,1.4345;4.0987,3.6928,-3.4753;5.8664,3.965,-3.4759;4.917,4.2561,-1.9884; 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 flazasulfuron CONF119 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 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 674 A 674 1082 701 104 104 2856.4918212925 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0447178873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.615833 0.000000 4.609082 2.165286 0.000000 3.025320 2.180091 2.165990 0.000000 1.463825 4.541915 5.069946 3.216265 0.000000 1.455938 2.889946 4.429352 2.833822 2.529610 0.000000 3.010850 4.540518 6.096892 5.295293 4.366706 3.071709 0.000000 5.439656 9.003507 9.547312 8.025150 4.899767 6.650194 6.321269 0.000000 7.968744 11.014371 11.980022 10.896232 8.244514 8.886686 6.845876 4.674930 0.000000 1.674073 4.947347 6.102301 4.686767 2.475570 2.566640 2.300461 4.411046 6.369833 0.000000 2.636846 4.432941 4.744152 4.216915 3.314952 3.739278 3.286639 5.567212 7.368474 2.822783 0.000000 3.901469 6.535535 7.807694 6.767723 4.761427 4.534393 2.269732 4.646182 4.604627 2.338754 3.803191 0.000000 4.104871 7.503772 8.391706 7.029919 4.208339 5.178361 4.146256 2.306020 4.045788 2.644165 4.158910 2.340566 0.000000 5.836449 8.755232 9.845194 8.773276 6.329897 6.665698 4.543056 4.065935 2.309096 4.209373 5.394416 2.295627 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0.3853443 0.0906252 0.0860321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 674 RedAO= T EigKep= 1.35D-06 NBF= 674 NBsUse= 673 1.00D-06 EigRej= 9.75D-07 NBFU= 673 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.67915477637 -1850.67915478 1 1.844974652143e+03 -1.006831704857e+04 3.516209313544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245725805 LenY= 4245233703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2897 289.03 0.0139 0.000 104 105 0.70380 -1850.52151096 2 Singlet-A 4.4826 276.59 0.0012 0.000 104 106 0.70418 3 Singlet-A 4.8808 254.03 0.0016 0.000 98 105 -0.15764 100 105 0.43999 101 105 0.46139 102 105 -0.22938 4 Singlet-A 5.0028 247.83 0.3126 0.000 104 107 0.68521 5 Singlet-A 5.0873 243.71 0.0038 0.000 98 106 -0.16838 100 106 0.40652 101 106 0.48042 102 106 -0.22804 6 Singlet-A 5.2459 236.35 0.1292 0.000 103 105 -0.15100 103 107 -0.28999 104 107 -0.11868 104 108 0.60175 7 Singlet-A 5.3834 230.31 0.0355 0.000 96 105 0.31691 96 106 -0.11043 97 105 0.14356 100 105 0.15029 100 106 0.41510 101 105 -0.17293 101 106 -0.31473 8 Singlet-A 5.3969 229.73 0.0054 0.000 100 105 0.14062 101 105 0.17297 102 105 0.56023 102 106 0.10060 102 107 0.28189 103 105 -0.10794 9 Singlet-A 5.4586 227.13 0.0280 0.000 98 105 0.19874 103 105 0.64146 104 108 0.13528 10 Singlet-A 5.5780 222.27 0.0004 0.000 98 105 -0.33485 99 105 0.21124 101 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2.22009 2.22635 2.24149 2.29489 2.32063 2.32939 2.35821 2.36949 2.38950 2.39363 2.42269 2.43503 2.44002 2.44482 2.46418 2.49177 2.49611 2.50846 2.51268 2.52456 2.53358 2.53659 2.54351 2.54933 2.55447 2.56727 2.58995 2.60262 2.65714 2.66319 2.67756 2.68474 2.69953 2.70350 2.71614 2.73793 2.74225 2.74621 2.74949 2.75683 2.76221 2.77216 2.77561 2.79335 2.79803 2.80728 2.81581 2.82805 2.83009 2.83634 2.83840 2.84785 2.85288 2.86280 2.86786 2.87703 2.88258 2.89540 2.90932 2.92289 2.93117 2.93897 2.95426 2.96271 2.96955 2.98364 2.99567 3.00272 3.02321 3.03069 3.03844 3.03937 3.04140 3.06382 3.07380 3.11266 3.12673 3.13954 3.15130 3.19970 3.21279 3.21968 3.23572 3.26700 3.30309 3.34448 3.34611 3.36759 3.38114 3.39228 3.41523 3.45013 3.47239 3.49090 3.49627 3.52600 3.54656 3.56444 3.59612 3.60123 3.69184 3.69404 3.70237 3.73176 3.73681 3.74654 3.75695 3.75993 3.76679 3.77860 3.78422 3.78760 3.79011 3.81527 3.88941 3.89557 3.90577 3.91156 3.93368 3.93694 3.95054 3.95803 3.97223 3.97572 4.00176 4.01642 4.04055 4.06683 4.07241 4.11389 4.16145 4.18371 4.19680 4.28938 4.34126 4.37997 4.42306 4.50769 4.58845 4.67899 4.69386 4.74366 4.90547 4.92700 4.95843 4.99539 5.00324 5.04421 5.06406 5.09435 5.10726 5.14884 5.16192 5.19663 5.20015 5.26961 5.30792 5.31366 5.35873 5.39061 5.76220 5.82379 5.83107 6.31219 6.35227 6.37406 6.38157 6.38753 6.44470 6.47341 6.72596 6.74347 8.19088 17.40351 17.44220 17.53166 23.49319 23.64067 23.72272 23.83974 23.89079 23.89479 23.91549 23.92507 23.92644 23.97180 24.02684 24.09920 24.11679 35.52994 35.59541 35.64175 35.68538 35.72938 49.87197 49.92464 49.94372 49.97367 50.02464 66.74703 66.76246 66.81577 189.30249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.560170 -0.038967 -0.141951 -0.077971 -0.190013 -0.203897 -0.350221 -0.236369 -0.220270 -0.446859 0.234317 -0.420588 -0.293292 -0.183929 -0.547501 0.245458 -0.311619 0.238898 -0.302563 0.183191 0.040881 -0.030384 0.507937 0.387327 -0.616383 -0.248066 -0.252418 0.469299 0.193618 0.188360 0.187798 0.400293 0.172587 0.187471 0.185380 0.187601 0.178315 0.184876 0.179484 -0.00000 5.8991 -5.8356 8.0696 11.5746 -148.6248 -150.4327 -160.6643 6.0291 -27.1265 -9.3885 4.6158 2.8079 -7.4237 6.0291 -27.1265 -9.3885 65.5092 -16.0603 34.9475 17.1435 -131.4849 30.1709 -18.1222 -21.0085 32.6524 40.5629 -11172.2280 -2019.6362 -1372.0908 -345.7848 -327.3582 -30.5201 -19.6297 -70.1928 -67.7833 -2027.7431 -2146.8333 -514.3056 -28.0503 -85.6421 46.7811 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-09T00:00:00.000 0 Electronic spectrum flazasulfuron CONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.6791548 RMSD=3.796e-09 PG=C01 [X(C13H12F3N5O5S1)] 0 -0.9240066488 -0.5383660692 1.5614753691 0 -4.4510071299 0.072375854 2.0728589792 0 -5.375563504 -1.6711689658 1.1819558559 0 -3.5293300413 -1.8909908757 2.2930877023 0 -0.3488945052 -1.8603289853 1.8153354445 0 -1.6163813304 0.1729821863 2.626537655 0 -0.7915718456 2.302093184 0.5717935018 0 4.0510696436 -1.659204558 -0.3311930037 0 5.3118928635 2.2697292003 -2.5286398385 0 0.3732492336 0.3689337773 1.0169984561 0 -1.3491999924 -0.5069983797 -1.0406740503 0 1.3123691302 2.0931982257 -0.2537249928 0 2.6771807251 0.191797508 -0.2683539066 0 3.3062804804 2.1960526583 -1.3867046985 0 -2.023519243 -0.6428864059 0.0834091649 0 -3.4041611446 -0.8666538062 0.1503591744 0 -4.0906051124 -0.8912299642 -1.0647439527 0 -4.1827800443 -1.0834278769 1.4289330364 0 -3.3933221944 -0.7231533958 -2.2541880244 0 0.2192021115 1.6287771826 0.4539037279 0 -2.0162440337 -0.5474907468 -2.1989071429 0 2.486394148 1.4537820756 -0.6469021705 0 3.8112602868 -0.3920146513 -0.6781939781 0 4.4330763714 1.5929226636 -1.7813073313 0 4.7507606358 0.2748248853 -1.4543762214 0 3.0669794034 -2.3514475634 0.4739083775 0 5.0137864937 3.6387585688 -2.8830397906 0 1.1950233945 -0.1673578405 0.6858714195 0 -5.1612241207 -1.0487702664 -1.0757407868 0 -3.9084685345 -0.7366339209 -3.2060117813 0 -1.4247192402 -0.4316528721 -3.1000759936 0 1.1974180404 3.0371737746 -0.6049104402 0 5.666049885 -0.1951864011 -1.7824548471 0 2.1148197882 -2.4167486498 -0.0551487413 0 3.4800783738 -3.346816468 0.6246804988 0 2.934753684 -1.8509577972 1.4344534872 0 4.0987010989 3.6928021823 -3.4752570629 0 5.8663541748 3.9650336939 -3.475878407 0 4.9170448587 4.2560625369 -1.9883747921 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H12F3N5O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.924,-.5384,1.5615;-4.451,.0724,2.0729;-5.3756,-1.6712,1.182;-3.5293,-1.891,2.2931;-.3489,-1.8603,1.8153;-1.6164,.173,2.6265;-.7916,2.3021,.5718;4.0511,-1.6592,-.3312;5.3119,2.2697,-2.5286;.3732,.3689,1.017;-1.3492,-.507,-1.0407;1.3124,2.0932,-.2537;2.6772,.1918,-.2684;3.3063,2.1961,-1.3867;-2.0235,-.6429,.0834;-3.4042,-.8667,.1504;-4.0906,-.8912,-1.0647;-4.1828,-1.0834,1.4289;-3.3933,-.7232,-2.2542;.2192,1.6288,.4539;-2.0162,-.5475,-2.1989;2.4864,1.4538,-.6469;3.8113,-.392,-.6782;4.4331,1.5929,-1.7813;4.7508,.2748,-1.4544;3.067,-2.3514,.4739;5.0138,3.6388,-2.883;1.195,-.1674,.6859;-5.1612,-1.0488,-1.0757;-3.9085,-.7366,-3.206;-1.4247,-.4317,-3.1001;1.1974,3.0372,-.6049;5.6661,-.1952,-1.7825;2.1148,-2.4167,-.0551;3.4801,-3.3468,.6247;2.9348,-1.851,1.4345;4.0987,3.6928,-3.4753;5.8664,3.965,-3.4759;4.917,4.2561,-1.9884; 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 flazasulfuron CONF119 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 32 19 19 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1331 A 1169 A 1169 1712 1331 104 104 2856.4918212925 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0447178873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.615833 0.000000 4.609082 2.165286 0.000000 3.025320 2.180091 2.165990 0.000000 1.463825 4.541915 5.069946 3.216265 0.000000 1.455938 2.889946 4.429352 2.833822 2.529610 0.000000 3.010850 4.540518 6.096892 5.295293 4.366706 3.071709 0.000000 5.439656 9.003507 9.547312 8.025150 4.899767 6.650194 6.321269 0.000000 7.968744 11.014371 11.980022 10.896232 8.244514 8.886686 6.845876 4.674930 0.000000 1.674073 4.947347 6.102301 4.686767 2.475570 2.566640 2.300461 4.411046 6.369833 0.000000 2.636846 4.432941 4.744152 4.216915 3.314952 3.739278 3.286639 5.567212 7.368474 2.822783 0.000000 3.901469 6.535535 7.807694 6.767723 4.761427 4.534393 2.269732 4.646182 4.604627 2.338754 3.803191 0.000000 4.104871 7.503772 8.391706 7.029919 4.208339 5.178361 4.146256 2.306020 4.045788 2.644165 4.158910 2.340566 0.000000 5.836449 8.755232 9.845194 8.773276 6.329897 6.665698 4.543056 4.065935 2.309096 4.209373 5.394416 2.295627 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2.714667 4.020331 7.290046 1.091260 6.369591 11.425658 10.212705 7.964203 4.151540 4.518521 7.491077 8.166805 7.276052 1.788230 1.788450 0.000000 C13H12F3N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2298095999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;14;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5116,.9577,-.7335;-4.7316,-.559,-1.3707;-5.7924,-.2358,.489;-4.4814,1.3095,-.2757;-1.4156,2.2607,-.0733;-2.2646,.8209,-1.9721;-.3332,-1.5657,-1.8774;3.3012,2.5808,1.2139;6.1613,-.9772,.2061;.0828,.5117,-.9812;-1.1356,-.7821,1.2119;1.7812,-1.0797,-1.2105;2.5232,.7807,.0005;3.9685,-1.0383,-.5149;-2.1184,-.2842,.4889;-3.4653,-.6335,.6454;-3.748,-1.6114,1.6005;-4.6108,-.0282,-.1353;-2.7164,-2.1618,2.3502;.4464,-.7656,-1.3866;-1.4213,-1.7073,2.1341;2.7999,-.4027,-.5429;3.5251,1.3932,.6455;4.9541,-.4061,.1317;4.7937,.8359,.7455;1.9764,3.1554,1.1109;6.3615,-2.2634,-.4217;.7881,1.0143,-.4133;-4.7698,-1.931,1.7584;-2.9155,-2.9229,3.0935;-.5848,-2.0913,2.707;2.0335,-1.9944,-1.5672;5.6019,1.331,1.2633;1.2391,2.5096,1.5906;2.0421,4.1045,1.6391;1.7108,3.3252,.0663;5.7089,-3.0157,.0248;7.4048,-2.5077,-.2299;6.1793,-2.2005,-1.4958; 0.3853443 0.0906252 0.0860321 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1169 RedAO= T EigKep= 1.40D-06 NBF= 1169 NBsUse= 1167 1.00D-06 EigRej= 9.47D-07 NBFU= 1167 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= 1276 1276 1276 1276 1276 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1850.68301204730 -1850.82877303217 -0.145760984868 -1850.82503139675 0.003741635421 -1850.83177915082 -0.006747754072 -1850.83192879173 -0.000149640912 -1850.83194740072 -0.000018608993 -1850.83194973209 -0.000002331366 -1850.83194996458 -0.000000232488 -1850.83194999887 -0.000000034292 -1850.83195000043 -0.000000001558 -1850.83195000050 -0.000000000075 -1850.83195000083 -0.000000000327 -1850.83195000 12 1.844332558222e+03 -1.006896458307e+04 3.517346146736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243145997 LenY= 4241373105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.84328 0.84686 0.85429 0.85658 0.86104 0.86558 0.87266 0.87499 0.87810 0.88164 0.88721 0.89533 0.90299 0.91052 0.91186 0.91355 0.92628 0.92725 0.93225 0.93721 0.94457 0.95437 0.96111 0.96448 0.97021 0.97080 0.97809 0.98152 0.98278 0.98916 0.99478 0.99616 1.00064 1.01191 1.01491 1.01902 1.02573 1.02921 1.03748 1.04088 1.04882 1.05407 1.05999 1.06605 1.06804 1.07359 1.07605 1.08655 1.08833 1.09780 1.10097 1.10422 1.10487 1.11242 1.11487 1.12014 1.12245 1.12573 1.12991 1.13372 1.13917 1.14468 1.15093 1.15445 1.15836 1.16066 1.16543 1.16885 1.17423 1.17678 1.17908 1.18566 1.19420 1.19986 1.20448 1.20809 1.21265 1.21878 1.22077 1.22247 1.22379 1.22983 1.23211 1.23364 1.23895 1.24138 1.24654 1.24931 1.25083 1.25605 1.25643 1.26349 1.27138 1.27462 1.28219 1.28590 1.28912 1.29073 1.29798 1.30473 1.31175 1.31346 1.31794 1.32180 1.32939 1.33016 1.33617 1.33815 1.34766 1.34942 1.35359 1.35592 1.36185 1.36621 1.36812 1.37254 1.37995 1.38252 1.38589 1.39549 1.39996 1.40247 1.40839 1.41422 1.41617 1.42232 1.42556 1.42991 1.43761 1.44481 1.44688 1.45070 1.45243 1.46210 1.46691 1.47196 1.47372 1.47615 1.48013 1.48334 1.49247 1.50130 1.50760 1.51037 1.51854 1.52651 1.53641 1.54157 1.54655 1.55581 1.55905 1.56186 1.57014 1.57664 1.58203 1.59357 1.60098 1.60646 1.61662 1.62217 1.63208 1.63314 1.63845 1.64762 1.65549 1.66937 1.67331 1.67674 1.68345 1.68690 1.69573 1.70072 1.70764 1.71386 1.72310 1.73638 1.74277 1.75091 1.75820 1.76349 1.77571 1.78157 1.78329 1.79025 1.79550 1.80039 1.80961 1.81559 1.82129 1.82767 1.83233 1.84408 1.84726 1.86213 1.86343 1.88088 1.88915 1.90775 1.91529 1.92337 1.92815 1.93097 1.94598 1.95507 1.96245 1.96430 1.96943 1.97568 1.98021 1.98490 1.99103 1.99738 2.00302 2.01587 2.02120 2.03437 2.04052 2.04464 2.05981 2.06856 2.07357 2.07930 2.08703 2.09354 2.09673 2.10249 2.10459 2.12134 2.12562 2.13128 2.13910 2.16169 2.17096 2.17314 2.17925 2.18652 2.18914 2.19989 2.20974 2.21592 2.22526 2.22808 2.23218 2.24320 2.25380 2.27768 2.28467 2.29303 2.30319 2.32053 2.32495 2.34301 2.34727 2.36730 2.37734 2.38201 2.38887 2.39381 2.41354 2.42118 2.43838 2.44792 2.45561 2.46462 2.48654 2.50292 2.50804 2.51516 2.52880 2.53954 2.55314 2.55913 2.56738 2.58026 2.59223 2.59804 2.60847 2.61654 2.62403 2.63844 2.64805 2.66207 2.66951 2.68329 2.69607 2.70583 2.71645 2.73648 2.73845 2.74522 2.75588 2.76289 2.77457 2.79533 2.80126 2.80591 2.82042 2.82812 2.84416 2.84515 2.85606 2.85945 2.86986 2.87792 2.87874 2.88459 2.89265 2.90059 2.90305 2.90997 2.91975 2.92773 2.92822 2.93515 2.93892 2.94615 2.95680 2.96317 2.96388 2.97414 2.98169 2.98624 3.00552 3.01060 3.02030 3.03127 3.03529 3.04005 3.04270 3.05035 3.05884 3.07241 3.07594 3.09794 3.09862 3.11024 3.11276 3.11881 3.12999 3.14260 3.15437 3.17142 3.17839 3.18736 3.20210 3.20958 3.22346 3.22981 3.23299 3.25114 3.25406 3.25743 3.26795 3.28323 3.28940 3.29710 3.30092 3.30721 3.31642 3.32727 3.32807 3.33682 3.34299 3.35355 3.35832 3.36461 3.37629 3.38523 3.39798 3.40461 3.42658 3.43356 3.44365 3.44560 3.45099 3.45491 3.47044 3.48576 3.48815 3.50419 3.50886 3.52161 3.52932 3.53774 3.54091 3.54873 3.55380 3.56235 3.56376 3.57193 3.57495 3.57855 3.58790 3.59831 3.60151 3.60671 3.61210 3.61793 3.61958 3.63184 3.64232 3.64823 3.65988 3.66767 3.67607 3.68987 3.69151 3.69771 3.70296 3.71085 3.71368 3.71602 3.72541 3.74074 3.75435 3.75840 3.76530 3.77640 3.78580 3.79700 3.80675 3.81416 3.82713 3.84146 3.84269 3.85008 3.86343 3.86964 3.88843 3.90920 3.91651 3.92634 3.93787 3.94651 3.95665 3.95747 3.97694 4.00492 4.01085 4.02661 4.03774 4.05980 4.07390 4.08175 4.09161 4.10681 4.11892 4.13109 4.15900 4.16452 4.16924 4.17079 4.17780 4.19011 4.19936 4.21293 4.22401 4.22673 4.23481 4.23999 4.25099 4.25313 4.25777 4.26302 4.27794 4.28786 4.29536 4.31443 4.32929 4.33617 4.34490 4.34977 4.35695 4.36164 4.36509 4.38074 4.38992 4.40046 4.40484 4.41480 4.42688 4.44491 4.45872 4.46528 4.47114 4.47837 4.47897 4.48889 4.50146 4.50589 4.51098 4.53036 4.54599 4.54893 4.56048 4.57285 4.58035 4.60918 4.61677 4.62089 4.64415 4.65165 4.65330 4.65540 4.66514 4.67224 4.68730 4.69753 4.70451 4.71035 4.71755 4.71925 4.73069 4.73933 4.75541 4.76303 4.77586 4.78639 4.80678 4.81120 4.82094 4.82903 4.86403 4.88219 4.89397 4.91433 4.93397 4.94232 4.94858 4.94939 4.97063 4.98727 4.98794 5.01989 5.03002 5.03492 5.04802 5.05507 5.07387 5.09466 5.09907 5.11545 5.12334 5.13267 5.14884 5.15814 5.15985 5.17427 5.19170 5.19641 5.21183 5.21662 5.23177 5.23450 5.25172 5.26063 5.26831 5.27263 5.29224 5.30415 5.33605 5.34812 5.36235 5.37150 5.39106 5.40456 5.41928 5.42683 5.43782 5.46745 5.47748 5.48767 5.51453 5.53276 5.54988 5.55807 5.62183 5.62767 5.65436 5.65941 5.66941 5.67258 5.67904 5.70709 5.71583 5.73363 5.75441 5.77485 5.79596 5.82193 5.84297 5.84788 5.84946 5.86887 5.88857 5.90493 5.92957 5.94416 5.94821 5.95623 5.98659 5.98878 6.00873 6.07749 6.11402 6.13481 6.18715 6.25882 6.30547 6.33228 6.35411 6.38663 6.40284 6.46879 6.48495 6.52724 6.53117 6.53743 6.54735 6.56290 6.56466 6.59187 6.59371 6.59671 6.60972 6.61685 6.62932 6.63582 6.65882 6.66930 6.68767 6.72014 6.74027 6.74573 6.79531 6.82436 6.83395 6.85073 6.85921 6.87605 6.88173 6.90845 6.94240 6.96121 7.00204 7.05089 7.06409 7.10615 7.14040 7.15018 7.17454 7.18455 7.22067 7.24477 7.26489 7.26977 7.27222 7.29170 7.30779 7.31737 7.32008 7.33891 7.34508 7.34827 7.35839 7.36944 7.37674 7.38721 7.40319 7.40702 7.43345 7.45162 7.45666 7.47758 7.48429 7.50149 7.53414 7.54210 7.55464 7.55902 7.61994 7.63379 7.64976 7.68583 7.68671 7.71662 7.75328 7.84044 7.84356 7.88044 7.89973 7.92769 7.94343 7.94496 7.95476 7.96809 7.98849 8.00866 8.02682 8.10180 8.10407 8.12053 8.14023 8.15086 8.15409 8.17862 8.28313 8.29160 8.35634 8.36096 8.42631 8.47840 8.54315 8.61617 8.72089 8.98207 9.07728 9.14762 9.15747 10.31506 10.31852 10.39257 10.43087 10.43847 10.46884 10.53878 10.56080 10.58050 10.66412 10.68600 10.70273 10.71384 10.73239 10.75891 10.95051 10.98783 11.10404 11.13830 11.16678 11.28591 11.46390 11.47614 11.51521 11.70780 14.34151 14.35153 14.39331 14.40416 14.40968 14.41227 14.42253 14.44360 14.45532 14.47951 14.48268 14.48337 14.49750 14.51820 14.52519 14.53835 14.64841 14.68073 14.78037 14.86582 15.00519 15.02477 15.07586 15.09754 15.10573 17.95983 18.01313 18.18474 19.28837 19.30448 19.31829 19.34513 19.35217 19.35991 19.37111 19.39050 19.39954 19.44330 19.45302 19.46381 19.63113 19.84386 19.86887 24.23448 24.29781 24.29874 24.41343 24.62048 24.88944 25.16495 25.18467 25.22592 25.23428 25.37209 25.59521 25.66242 35.94797 36.14838 36.31632 36.33381 36.40859 50.05226 50.18116 50.26212 50.27085 50.47438 66.97640 67.03366 67.05098 190.18629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.627621 -0.444757 -0.541329 -0.479162 -0.469279 -0.562741 -0.820686 -0.720938 -0.683903 -0.639985 -1.017366 -0.973623 -1.092948 -1.087549 0.017880 0.685474 -0.175599 1.657135 -0.200238 1.370060 0.242561 1.509481 0.977115 0.914632 -0.303142 -0.168030 -0.106772 0.470165 0.166324 0.167996 0.172239 0.276123 0.161657 0.202898 0.163146 0.192656 0.175692 0.159923 0.177272 -0.00000 5.9635 -5.4719 7.8643 11.2850 -146.4532 -149.4793 -159.5047 6.0351 -25.8401 -9.0238 5.3592 2.3331 -7.6923 6.0351 -25.8401 -9.0238 69.1167 -11.5841 31.9012 15.9789 -125.9730 30.3203 -19.0779 -19.3122 32.2418 39.7338 -11052.3801 -2012.5738 -1364.9425 -336.8990 -303.5628 -27.3886 -17.6596 -61.1047 -65.7708 -2021.6363 -2133.1486 -514.1706 -26.5966 -79.2552 45.9950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2022-05-09T00:00:00.000 0 Single Point flazasulfuron CONF119 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1850.83195 RMSD=4.346e-09 Dipole=1.1706217,0.0934167,-4.2817462 Quadrupole=8.5913099,-2.3894588,-6.2018511,11.3894321,16.2124977,-2.909431 PG=C01 [X(C13H12F3N5O5S1)] 0 -0.9240066488 -0.5383660692 1.5614753691 0 -4.4510071299 0.072375854 2.0728589792 0 -5.375563504 -1.6711689658 1.1819558559 0 -3.5293300413 -1.8909908757 2.2930877023 0 -0.3488945052 -1.8603289853 1.8153354445 0 -1.6163813304 0.1729821863 2.626537655 0 -0.7915718456 2.302093184 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-1.4247192402 -0.4316528721 -3.1000759936 0 1.1974180404 3.0371737746 -0.6049104402 0 5.666049885 -0.1951864011 -1.7824548471 0 2.1148197882 -2.4167486498 -0.0551487413 0 3.4800783738 -3.346816468 0.6246804988 0 2.934753684 -1.8509577972 1.4344534872 0 4.0987010989 3.6928021823 -3.4752570629 0 5.8663541748 3.9650336939 -3.475878407 0 4.9170448587 4.2560625369 -1.9883747921