Gaussian 16 GINC-DEPAZ09 APULGAR Optimization flupyrsulfuron_methyl_Na CONF5 water EM64L-G16RevC.01 18-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 119 119 774 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C15H14F3N5O7S)] C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 451.2500095999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9382,1.2966,.1628;1.5897,-2.1703,-.004;.8148,-4.1099,-.5308;1.0631,-2.5987,-2.0436;-1.9674,2.0309,-1.085;-2.9061,1.5686,1.2032;-4.6328,.4224,-.7966;-5.348,-1.0343,.7517;-.6609,.173,2.5654;5.857,.6924,.768;2.7665,2.8316,-1.953;-.7902,-.9979,-.3736;-.4026,1.5115,.7413;1.4349,.6655,1.8908;3.6418,.6682,1.3352;2.0782,1.752,-.059;-1.9724,-.4782,-.1709;-3.1503,-1.2129,-.1308;-.6922,-2.307,-.5223;-3.0315,-2.5884,-.259;-1.7827,-3.1546,-.458;-4.5003,-.6022,.0153;.7066,-2.8046,-.7728;.0708,.7411,1.7831;2.4225,1.047,1.0045;4.609,1.0406,.5074;3.0586,2.1212,-.8777;4.3803,1.7889,-.6413;-5.8454,1.1819,-.7233;6.134,-.09,1.9275;1.4062,3.1812,-2.2023;-3.9099,-3.2176,-.2177;-1.6843,-4.2252,-.5579;1.7564,.1193,2.6793;5.1786,2.0896,-1.3036;-5.7456,1.9683,-1.4644;-6.7092,.5636,-.9622;-5.9698,1.6243,.2643;7.2086,-.2486,1.9218;5.6296,-1.0549,1.8919;5.8545,.4313,2.8423;1.4171,3.7703,-3.1147;.7867,2.2984,-2.3618;.992,3.7877,-1.3968;.3132,1.8309,.0672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3281642/Gau-22276.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3281642/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flupyrsulfuron_methyl_Na CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4482 1.4468 1.655 1.8062 1.3317 1.3319 1.3359 1.314 1.4326 1.2032 1.2125 1.3216 1.4259 1.3215 1.4265 1.3072 1.3212 1.3794 1.0338 1.3705 1.3807 1.0117 1.3189 1.3265 1.3216 1.3296 1.3889 1.3865 1.4889 1.3826 1.5056 1.3856 1.0813 1.0797 1.3898 1.3832 1.08 1.0852 1.0888 1.0893 1.0863 1.0894 1.0893 1.0861 1.0902 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.7173 104.7191 109.7929 110.1802 107.7561 102.106 117.8472 119.2292 118.9953 118.5875 120.6554 117.0424 115.2996 130.2618 114.0416 114.9705 115.9189 116.8416 113.718 122.0412 124.1339 116.7117 123.6965 119.5823 122.937 114.5248 122.538 119.7276 120.2732 119.9941 117.8405 122.1207 120.0389 125.9606 110.5282 123.4707 107.9441 107.3876 111.2619 107.5918 111.6593 110.8074 122.8097 121.6094 115.5779 114.8972 118.5283 126.5686 119.4464 117.4013 123.1523 119.1652 118.6513 122.1834 115.3341 122.352 122.3138 105.7519 111.0552 110.9985 109.5479 109.5915 109.81 105.5472 111.6858 111.7471 109.1789 109.1509 109.4171 105.6722 111.6487 111.6898 108.7808 108.8371 110.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -167.1861 -17.835 61.5729 -149.076 -52.7032 96.6479 86.6726 -96.9408 -140.0706 36.3161 -24.0208 152.3659 6.2042 -176.0531 179.8432 -61.399 61.0634 0.7012 -179.2171 179.7225 61.1935 -61.7495 0.0227 -179.8523 178.9231 -62.9702 60.727 174.7583 -1.5412 -0.7606 179.0579 -21.7548 158.8674 -171.6084 9.0138 168.3659 -12.2482 -1.2323 178.1536 -171.0147 9.8071 -1.4945 179.3273 -179.0696 0.0314 -179.6406 0.2727 178.861 -0.2109 -179.778 0.0923 -173.126 7.9959 2.8768 -176.0014 -1.9459 178.8808 176.9809 -2.1925 46.187 -136.0033 -132.6606 45.1491 1.5332 -178.5013 -178.2709 1.6946 41.1577 161.8373 -78.2423 -139.0229 -18.3434 101.577 -0.0741 179.9597 179.1016 -0.8646 179.5476 -0.4207 -0.3674 179.6644 -179.9557 0.0125 0.1732 -179.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 805 A 774 A 1242 805 3649.5073285958 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.27D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 9.50D-07 NBFU= 772 Berny optimization. local minimum Step number 89 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00240 0.00266 0.00351 0.00563 0.00597 0.00976 0.01185 0.01304 0.01462 0.01608 0.01767 0.01911 0.01929 0.02073 0.02115 0.02208 0.02221 0.02286 0.02324 0.02419 0.02520 0.02564 0.02687 0.02925 0.03185 0.03334 0.03967 0.04702 0.05505 0.06330 0.08353 0.09911 0.10057 0.10187 0.10385 0.10682 0.10726 0.10785 0.10857 0.11419 0.11977 0.12515 0.13645 0.14327 0.15154 0.15583 0.15833 0.15898 0.15937 0.15992 0.16007 0.16026 0.16046 0.16055 0.16172 0.16567 0.17556 0.18248 0.20154 0.20374 0.21054 0.22091 0.22242 0.23013 0.23433 0.23741 0.24186 0.24626 0.24687 0.25011 0.25131 0.25201 0.25340 0.25558 0.26454 0.26723 0.27256 0.28206 0.29735 0.31512 0.32305 0.32828 0.33840 0.34465 0.34682 0.34872 0.34889 0.34915 0.35007 0.35247 0.35328 0.35381 0.35495 0.35844 0.35978 0.36051 0.37581 0.39330 0.40975 0.41868 0.42055 0.43851 0.44920 0.45580 0.45722 0.46714 0.47264 0.47435 0.48983 0.49369 0.51254 0.52660 0.52867 0.55178 0.57105 0.58180 0.59139 0.60461 0.61151 0.61813 0.62814 0.63520 0.65366 0.76605 0.86757 0.93162 0.99354 1.08512 -3.68975852e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76427 2.75692 3.17714 3.48343 2.55469 2.54435 2.55508 2.50854 2.74628 2.29255 2.30972 2.53470 2.73365 2.53080 2.73798 2.48310 2.51608 2.64309 1.96506 2.60566 2.64111 1.91660 2.51336 2.52761 2.51280 2.53094 2.64307 2.63497 2.82781 2.62161 2.86354 2.63093 2.04616 2.04280 2.63399 2.62322 2.04040 2.05338 2.05946 2.05973 2.05585 2.06085 2.06081 2.05537 2.05996 2.06067 2.09524 1.82004 1.90596 1.92021 1.90654 1.79043 2.04088 2.07406 2.06510 2.06433 2.10787 1.97136 1.97267 2.26581 1.97318 1.99929 2.01243 2.03142 1.95863 2.15501 2.16912 2.03332 2.17519 2.07468 2.15130 1.99048 2.14129 2.09406 2.08430 2.10469 2.05315 2.11698 2.11306 2.18878 1.94281 2.15119 1.87527 1.86211 1.94331 1.87661 1.95672 1.94524 2.15410 2.11447 2.01406 2.00315 2.06254 2.21749 2.08627 2.04448 2.15242 2.07988 2.06922 2.13407 2.01689 2.13263 2.13366 1.83397 1.91565 1.91184 1.93487 1.93527 1.92990 1.82938 1.92995 1.93094 1.92424 1.92353 1.92394 1.83004 1.92725 1.93189 1.92326 1.92333 1.92611 -2.98422 -0.57062 1.03019 -2.83939 -0.99690 1.41670 1.50883 -1.66265 -2.45152 0.66018 -0.41461 2.69708 0.10098 -3.07036 3.09746 -1.10441 1.01761 0.01037 -3.12493 3.14046 1.06702 -1.06962 -0.04320 3.10453 3.13656 -1.07534 1.06284 3.10413 -0.00729 -0.02919 3.12871 -0.54955 2.62783 -2.96266 0.21473 2.79620 -0.38030 -0.00554 3.10114 -2.83795 0.30771 -0.04030 3.10536 3.09671 -0.04937 -3.13344 0.00145 -3.07854 0.06767 3.10991 -0.03806 -3.06648 0.07940 0.04162 -3.09569 -0.04060 3.11825 3.09696 -0.02737 0.78726 -2.38333 -2.34995 0.76264 0.02817 -3.11477 -3.13112 0.00913 1.07301 -3.10863 -1.00401 -2.05238 0.04916 2.15379 0.00872 -3.13153 3.13284 -0.00741 -3.12661 0.01098 0.02154 -3.12406 3.13307 -0.00451 -0.00218 -3.13977 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00002 -0.00007 0.00001 0.00008 0.00001 0.00010 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00007 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00009 0.00019 0.00008 0.00018 0.00007 0.00017 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 -0.00010 -0.00009 -0.00009 0.00001 -0.00002 -0.00019 -0.00020 -0.00020 0.00024 0.00019 -0.00026 -0.00028 -0.00028 -0.00004 -0.00001 -0.00004 0.00005 0.00010 0.00013 -0.00002 0.00001 0.00003 -0.00000 -0.00001 -0.00004 -0.00013 -0.00009 -0.00010 -0.00006 0.00008 0.00004 -0.00007 -0.00003 -0.00003 0.00002 -0.00014 -0.00009 0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00003 -0.00016 -0.00015 -0.00018 -0.00017 0.00008 0.00003 -0.00001 -0.00007 0.00001 -0.00003 0.00003 0.00010 0.00006 0.00012 -0.00008 -0.00002 -0.00005 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00014 0.00010 0.00009 0.00005 2.76429 2.75691 3.17712 3.48340 2.55468 2.54437 2.55507 2.50854 2.74627 2.29256 2.30971 2.53469 2.73363 2.53080 2.73795 2.48310 2.51606 2.64307 1.96505 2.60567 2.64111 1.91660 2.51337 2.52762 2.51281 2.53095 2.64307 2.63497 2.82783 2.62164 2.86353 2.63092 2.04615 2.04279 2.63399 2.62322 2.04039 2.05338 2.05946 2.05973 2.05585 2.06084 2.06082 2.05537 2.05996 2.06067 2.09524 1.82006 1.90593 1.92020 1.90653 1.79045 2.04090 2.07406 2.06511 2.06433 2.10785 1.97143 1.97268 2.26580 1.97317 1.99931 2.01243 2.03144 1.95862 2.15503 2.16912 2.03332 2.17519 2.07466 2.15129 1.99049 2.14128 2.09406 2.08431 2.10468 2.05315 2.11698 2.11305 2.18878 1.94281 2.15119 1.87527 1.86209 1.94327 1.87664 1.95670 1.94529 2.15411 2.11447 2.01405 2.00317 2.06253 2.21747 2.08625 2.04450 2.15242 2.07990 2.06921 2.13406 2.01690 2.13263 2.13366 1.83397 1.91565 1.91185 1.93488 1.93526 1.92989 1.82939 1.92997 1.93093 1.92424 1.92353 1.92394 1.83005 1.92724 1.93191 1.92324 1.92333 1.92610 -2.98413 -0.57043 1.03027 -2.83922 -0.99683 1.41687 1.50886 -1.66267 -2.45151 0.66015 -0.41461 2.69705 0.10094 -3.07039 3.09736 -1.10450 1.01752 0.01038 -3.12495 3.14026 1.06681 -1.06983 -0.04296 3.10472 3.13630 -1.07562 1.06256 3.10408 -0.00730 -0.02924 3.12875 -0.54945 2.62797 -2.96268 0.21474 2.79623 -0.38030 -0.00555 3.10111 -2.83807 0.30762 -0.04040 3.10530 3.09679 -0.04933 -3.13350 0.00142 -3.07857 0.06769 3.10977 -0.03815 -3.06643 0.07943 0.04163 -3.09570 -0.04057 3.11826 3.09701 -0.02734 0.78710 -2.38348 -2.35013 0.76247 0.02825 -3.11474 -3.13113 0.00906 1.07302 -3.10866 -1.00398 -2.05228 0.04922 2.15391 0.00864 -3.13156 3.13279 -0.00740 -3.12660 0.01103 0.02151 -3.12404 3.13322 -0.00441 -0.00209 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001067 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.317998e-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 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4628 1.4589 1.6813 1.8434 1.3519 1.3464 1.3521 1.3275 1.4533 1.2132 1.2222 1.3413 1.4466 1.3392 1.4489 1.314 1.3315 1.3987 1.0399 1.3789 1.3976 1.0142 1.33 1.3376 1.3297 1.3393 1.3987 1.3944 1.4964 1.3873 1.5153 1.3922 1.0828 1.081 1.3938 1.3882 1.0797 1.0866 1.0898 1.09 1.0879 1.0906 1.0905 1.0877 1.0901 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.0482 104.2807 109.2032 110.02 109.2365 102.5839 116.934 118.835 118.3215 118.2771 120.772 112.9504 113.0254 129.8212 113.0547 114.5508 115.3035 116.3918 112.2212 123.4732 124.2816 116.5004 124.6289 118.8702 123.2602 114.0462 122.6867 119.981 119.4217 120.5898 117.6366 121.2937 121.0696 125.408 111.315 123.254 107.4449 106.6912 111.3433 107.5219 112.1116 111.4541 123.4207 121.15 115.3969 114.7721 118.1747 127.0528 119.5342 117.1404 123.3244 119.1682 118.5576 122.2732 115.5595 122.1906 122.2496 105.079 109.7588 109.5401 110.8598 110.8828 110.5752 104.8158 110.5782 110.635 110.2509 110.2102 110.2337 104.8535 110.4233 110.6891 110.1944 110.1987 110.3578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 24 45 24 45 24 45 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0548376567 PCM SMD-Coulomb. 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8.796327 10.875068 0.000000 5.040813 8.917909 8.861729 8.556843 5.079795 4.576459 2.090580 2.713417 7.173964 12.461742 9.585300 6.200963 6.710211 8.691438 10.506744 8.856940 4.954804 4.079819 6.719453 4.906455 6.217503 2.689197 8.201258 7.420303 9.316085 11.227158 9.714272 10.914608 1.089817 13.004483 8.458666 4.748152 6.982440 9.279229 11.669868 1.792135 0.000000 4.173065 8.591007 8.964202 8.533880 4.462985 3.292465 2.087967 2.711858 6.013287 11.857673 9.194168 5.891123 5.735048 7.722188 9.744436 8.166442 4.578105 4.012435 6.656113 5.140492 6.394963 2.651498 8.123803 6.372054 8.516377 10.598671 9.184586 10.403823 1.089964 12.311144 8.077718 5.221353 7.296279 8.271077 11.256046 1.792504 1.791826 0.000000 9.395021 5.503582 6.955404 6.483071 9.932393 10.325257 11.955972 12.258473 7.913787 2.020151 6.696509 7.886469 7.969667 5.898867 3.757252 5.896549 9.067545 10.151471 7.814084 10.067044 8.951814 11.522933 6.595150 7.245215 5.080554 3.253184 5.572998 4.353235 13.290150 1.087910 7.962516 10.995264 9.093831 5.566149 4.491690 13.539109 14.015843 13.364841 0.000000 8.021715 3.949555 5.572952 5.323544 8.720555 8.879543 10.465887 10.602807 6.383993 2.095450 6.210682 6.405646 6.686810 4.557468 2.699826 4.967687 7.558912 8.567699 6.287045 8.448186 7.367239 9.933698 5.166464 5.830724 3.959041 2.720164 4.961301 4.018681 11.800868 1.090556 7.296215 9.351938 7.527431 4.130782 4.507494 12.136196 12.491802 11.843464 1.787227 0.000000 8.302300 5.192985 7.050207 6.402688 8.928139 9.097983 11.040803 11.367848 6.583841 2.096131 6.215270 7.187436 6.762195 4.577129 2.694496 4.958476 8.231271 9.385042 7.367184 9.502231 8.560199 10.649523 6.408798 5.949472 3.961194 2.722018 4.963792 4.029446 12.293430 1.090535 7.307254 10.469334 8.884127 4.176050 4.526789 12.529985 13.093163 12.260755 1.786768 1.789192 0.000000 5.194447 6.413137 7.130461 4.995278 4.205401 6.536011 7.024469 8.825682 7.075132 6.698635 2.022419 5.273151 4.861534 5.922051 5.903116 3.740233 5.690841 6.826859 6.072759 7.505582 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9731,-1.4855,.211;-1.6873,2.1693,.4414;-1.0367,3.8316,-.8016;-1.4325,1.8863,-1.6941;2.0405,-2.1509,-1.0899;2.951,-1.8036,1.2459;4.6955,-.3965,-.6317;5.2816,1.1619,.8941;.619,-.8394,2.8492;-5.6156,.2076,.3718;-2.5365,-1.8058,-2.5151;.7083,.7864,-.231;.4205,-1.8151,.7655;-1.4476,-1.0016,1.9318;-3.5403,-.4233,1.1793;-1.9918,-1.4701,-.2955;1.9297,.3397,-.043;3.0677,1.1518,-.0004;.5327,2.0973,-.3839;2.857,2.5249,-.1202;1.57,3.0164,-.3211;4.4674,.6466,.1571;-.9089,2.5047,-.6117;-.0809,-1.1824,1.9077;-2.3646,-.967,.8776;-4.407,-.3359,.1643;-2.8696,-1.3513,-1.3001;-4.1218,-.7779,-1.1265;5.9916,-1.0426,-.5102;-5.9426,.6977,1.693;-1.2112,-2.3607,-2.7018;3.7029,3.1991,-.0715;1.3877,4.0768,-.4255;-1.7766,-.5742,2.7907;-4.8297,-.6838,-1.9363;5.9537,-1.8836,-1.1972;6.7792,-.3449,-.794;6.1338,-1.3845,.515;-6.956,1.0832,1.6037;-5.2595,1.4958,1.9857;-5.9107,-.1125,2.4222;-1.1792,-2.6607,-3.7468;-.451,-1.605,-2.5038;-1.0618,-3.2271,-2.0567;-.2782,-1.8829,-.0017; 0.2422732 0.0983610 0.0874202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 779 779 779 779 779 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.46D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.23D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 -1.27231148e+00 1.45523041e+00 -1.61269132e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 9 9 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005205348 -0.005908563 0.000724980 0.011536961 0.006525339 0.008362360 0.002143745 -0.014885820 0.002389672 0.005616204 0.002306672 -0.015952224 -0.000948877 0.011129159 -0.014062773 -0.011046299 0.005909233 0.010327820 0.002899259 0.006919874 -0.008199341 -0.012867319 -0.005088260 0.010547047 -0.009586362 -0.009658121 0.013703437 0.013775376 0.000365899 -0.003697571 0.005414289 0.006021957 -0.010982261 0.008482280 0.006351387 -0.001645945 0.001603753 0.008237798 0.000712530 -0.001484000 -0.002173470 0.006341307 0.002777811 -0.006923348 0.010500367 -0.009889092 0.002845904 -0.001903895 -0.003332043 -0.002803700 -0.000468374 -0.003102210 -0.000522204 0.000175887 -0.002146074 -0.003368289 0.000182944 -0.002839336 -0.004326666 -0.000182114 -0.001271951 -0.005968969 -0.000281579 0.008999037 -0.005299165 -0.002151006 -0.011016350 0.002418185 0.003591984 0.007103406 0.003937779 -0.004539988 0.000115802 0.001512115 -0.000957416 -0.004918779 0.004568430 -0.006690682 0.006003740 -0.003910550 0.003703635 0.003978548 0.001242244 -0.002689061 -0.010160259 0.007637479 -0.001105331 0.004633038 -0.006736744 0.009642141 -0.011959227 0.004264418 -0.004424383 -0.001631581 0.000461696 0.000329628 0.001980345 -0.000928601 -0.000269282 -0.000414144 -0.001330300 0.001381418 -0.000106345 -0.000172101 0.000173298 0.001309521 0.000740632 -0.001275547 0.000222524 -0.002579311 0.000065696 0.001787086 -0.001259469 0.001988201 0.001730399 0.000368791 -0.001025074 -0.001674842 -0.000654799 -0.001453318 -0.001302483 0.001911809 0.000165884 0.001497416 0.000789894 -0.001543920 0.000561303 -0.001929918 0.001385564 0.000616385 -0.000444700 0.002104027 0.001703995 0.000406372 -0.002998741 0.015952224 0.005660067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2078.63691749254 -2078.63693644801 -0.000018955478 -2078.63693626306 0.000000184948 -2078.63693673183 -0.000000468767 -2078.63693673529 -0.000000003453 -2078.63693673895 -0.000000003661 -2078.63693673912 -0.000000000177 -2078.63693673951 -0.000000000386 -2078.63693673917 0.000000000344 -2078.63693674 9 2.072111421046e+03 -1.226753356840e+04 4.427859055234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1387349.500S 2022-03-19T09:57:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.876100 -0.065860 -0.123820 -0.070173 -0.190961 -0.208560 -0.047071 -0.314588 -0.360947 -0.215318 -0.231773 0.419490 -0.455826 -0.331960 -0.151308 -0.228274 -1.181320 0.664339 -0.829077 -0.227498 -0.057701 -0.097193 0.864579 0.095071 -0.227096 0.400883 0.520224 -0.597619 -0.243403 -0.260940 -0.273833 0.201297 0.203349 0.396742 0.173787 0.188074 0.186675 0.192091 0.185451 0.180955 0.179624 0.185962 0.188939 0.189856 0.498631 -0.00000 -89.10404 -24.73328 -24.72924 -24.72880 -19.19366 -19.17826 -19.17628 -19.15359 -19.15300 -19.14164 -19.12865 -14.37750 -14.37649 -14.36738 -14.33294 -14.32719 -10.44992 -10.34716 -10.33716 -10.31055 -10.29619 -10.29407 -10.28514 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0.03946 0.04247 0.04377 0.04790 0.04938 0.05251 0.05429 0.05560 0.06027 0.06434 0.06739 0.07042 0.07520 0.07725 0.08109 0.08299 0.08658 0.09040 0.09196 0.09787 0.10101 0.10247 0.10541 0.10979 0.11408 0.11560 0.11652 0.12010 0.12386 0.12569 0.12934 0.13018 0.13498 0.13546 0.13875 0.14508 0.14772 0.14985 0.15143 0.15216 0.15656 0.15694 0.15811 0.16085 0.16585 0.16834 0.17147 0.17402 0.17551 0.17644 0.18099 0.18305 0.18447 0.18717 0.19019 0.19360 0.19517 0.19725 0.20214 0.20313 0.20534 0.20862 0.21126 0.21615 0.21702 0.21823 0.22064 0.22455 0.22732 0.22858 0.23360 0.23465 0.23985 0.24040 0.24313 0.24385 0.24981 0.25286 0.25388 0.25846 0.25966 0.26096 0.26414 0.26580 0.27034 0.27242 0.27547 0.27673 0.27963 0.28110 0.28137 0.28771 0.29080 0.29201 0.29480 0.29677 0.29875 0.30243 0.30450 0.30832 0.31230 0.31544 0.31737 0.31842 0.32168 0.32303 0.32606 0.33142 0.33272 0.33424 0.33837 0.34088 0.34330 0.34593 0.34703 0.35040 0.35417 0.35474 0.35817 0.36380 0.36564 0.36670 0.37079 0.37263 0.37675 0.37844 0.38600 0.38714 0.39029 0.39604 0.39742 0.40080 0.40762 0.40984 0.41363 0.41852 0.42146 0.42580 0.42913 0.43330 0.43746 0.44095 0.44572 0.44937 0.45481 0.45608 0.45845 0.46484 0.47108 0.47260 0.48008 0.48530 0.48696 0.48831 0.49192 0.49901 0.50246 0.50789 0.51208 0.51471 0.51928 0.52567 0.52649 0.53082 0.54054 0.54379 0.54745 0.56524 0.56692 0.57462 0.58311 0.58658 0.58808 0.59352 0.60312 0.61152 0.61778 0.62027 0.62420 0.63631 0.63994 0.64293 0.65085 0.65614 0.65962 0.66293 0.66918 0.67130 0.67431 0.67966 0.68620 0.68941 0.69167 0.69909 0.70892 0.71679 0.71968 0.72425 0.72983 0.73299 0.73662 0.73973 0.74389 0.74959 0.75158 0.76443 0.76994 0.77038 0.77667 0.78360 0.79004 0.79529 0.80123 0.80602 0.81591 0.82352 0.82775 0.84332 0.85070 0.86210 0.86538 0.87745 0.88149 0.88587 0.89379 0.89867 0.91175 0.92076 0.92279 0.93503 0.93629 0.94547 0.94775 0.95347 0.95970 0.97127 0.97369 0.98162 0.98445 0.99158 1.00559 1.00659 1.01479 1.01963 1.02387 1.03004 1.03252 1.04044 1.04309 1.05351 1.05692 1.06539 1.07204 1.07896 1.08226 1.09368 1.09476 1.10257 1.11010 1.11299 1.11873 1.12649 1.13750 1.14490 1.15014 1.15722 1.16475 1.16560 1.17414 1.17544 1.17820 1.19326 1.20318 1.20520 1.21155 1.22243 1.22890 1.23621 1.24351 1.24767 1.25185 1.25686 1.26212 1.27410 1.28212 1.29189 1.29460 1.29946 1.30819 1.31875 1.32601 1.33615 1.34142 1.35234 1.35881 1.36494 1.36768 1.38402 1.39815 1.40018 1.41040 1.41516 1.42350 1.42644 1.43777 1.44473 1.44911 1.45726 1.46045 1.47538 1.48572 1.49148 1.49782 1.50386 1.50546 1.51529 1.52282 1.53177 1.53703 1.54082 1.54392 1.55183 1.55932 1.56384 1.56613 1.56935 1.57743 1.59068 1.59829 1.60601 1.61092 1.61428 1.62141 1.63181 1.63863 1.64677 1.64942 1.65675 1.66443 1.66793 1.67975 1.68614 1.69005 1.69579 1.70413 1.70582 1.71623 1.71967 1.72224 1.73153 1.73352 1.74424 1.75356 1.76425 1.76984 1.78766 1.79020 1.79290 1.80627 1.81210 1.81723 1.82209 1.82492 1.83249 1.83707 1.85109 1.87208 1.89004 1.89286 1.90703 1.91326 1.92145 1.92610 1.93531 1.94318 1.94852 1.96590 1.97897 1.98258 1.98853 2.00030 2.01047 2.02196 2.02778 2.04728 2.05190 2.05658 2.07308 2.07758 2.08552 2.09197 2.10214 2.10719 2.12414 2.12818 2.13094 2.13846 2.14548 2.15684 2.16593 2.17598 2.19849 2.20698 2.22315 2.23719 2.24865 2.27487 2.30023 2.32627 2.34755 2.36613 2.36937 2.38385 2.41556 2.43113 2.43711 2.44517 2.45004 2.45573 2.46299 2.47990 2.50334 2.50954 2.51691 2.52618 2.52738 2.52858 2.53998 2.54482 2.55685 2.55983 2.56704 2.57556 2.58192 2.59660 2.60977 2.62470 2.65777 2.66339 2.67470 2.67674 2.68765 2.70154 2.71137 2.72152 2.74283 2.75560 2.75930 2.76665 2.77416 2.78238 2.78786 2.79863 2.79947 2.80622 2.80916 2.81652 2.82175 2.83209 2.83424 2.84029 2.84493 2.85195 2.85363 2.87662 2.87865 2.88715 2.88965 2.89149 2.91057 2.91348 2.91725 2.94053 2.95112 2.95757 2.97107 2.98182 2.99223 3.00118 3.00957 3.01640 3.02612 3.02731 3.04512 3.05239 3.05618 3.06580 3.07514 3.09353 3.10459 3.11292 3.12296 3.13584 3.15390 3.17590 3.20481 3.21987 3.22301 3.23546 3.23870 3.26289 3.29062 3.30067 3.33566 3.34412 3.35650 3.36956 3.38131 3.41142 3.43296 3.45968 3.47224 3.49423 3.51600 3.53135 3.54249 3.56965 3.58362 3.59076 3.59709 3.62917 3.68652 3.69930 3.70202 3.72868 3.73332 3.74068 3.75851 3.76470 3.77987 3.78721 3.79422 3.79651 3.79800 3.81677 3.85197 3.88824 3.89294 3.89567 3.93009 3.93402 3.94986 3.96653 3.97554 3.98461 4.00009 4.00533 4.02605 4.03918 4.05981 4.07590 4.07856 4.10140 4.11990 4.16546 4.18546 4.19910 4.21490 4.28599 4.35827 4.40513 4.43213 4.57209 4.60638 4.66805 4.70175 4.74716 4.92859 4.94740 4.95972 5.01309 5.01946 5.03910 5.04974 5.05292 5.07920 5.10323 5.13136 5.15417 5.16881 5.17966 5.19455 5.21515 5.26881 5.28003 5.30902 5.36208 5.37830 5.39961 5.60624 5.76173 5.81453 5.82925 5.84218 6.31405 6.36767 6.39526 6.41262 6.41793 6.49706 6.51545 6.74215 6.77703 8.19295 17.40137 17.44568 17.52760 23.52346 23.65560 23.73949 23.82537 23.83648 23.89528 23.90230 23.92181 23.92388 23.93131 23.93188 23.96780 24.02861 24.10451 24.10771 35.52203 35.59050 35.66093 35.68804 35.72945 49.86517 49.88141 49.92674 49.94652 49.97481 49.99287 50.01280 66.75162 66.77087 66.83140 189.30755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.471059 -0.036725 -0.133654 -0.049528 -0.195353 -0.159520 -0.060695 -0.317428 -0.389695 -0.208743 -0.210772 0.465153 -0.341486 -0.302162 -0.104152 -0.171389 -0.920429 0.451021 -0.270088 -0.009224 -0.448879 -0.219450 0.759435 0.229416 -0.262289 0.218780 0.353392 -0.503206 -0.238082 -0.252638 -0.261277 0.204504 0.206284 0.380947 0.177500 0.189798 0.189859 0.192829 0.187562 0.184857 0.182532 0.187488 0.194259 0.191766 0.448423 -0.00000 -1.37966159e+00 2.08481998e+00 -1.67003478e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5067 5.2991 -4.2448 7.6417 -168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247 9.9728 5.4860 -15.4588 10.6937 -32.0804 4.5247 -44.2888 85.9350 -45.8193 16.2804 5.9239 -23.2351 -65.7533 10.4507 -20.3933 -16.6527 -9762.8606 -3049.0654 -1945.4560 -640.8660 -839.9038 113.9889 9.8446 -128.1083 59.8770 -2310.9110 -2111.6129 -853.6506 -3.7815 -58.3410 -25.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2078.6369367 6.502E-9 5.901E-6 4.5304761,5.1416433,-9.6721194,5.1320362,25.468733,0.017825 C01[X(C15H14F3N5O7S1)] 1.5567492 -1.8004932 -1.8367669 0.000001440 -0.000004481 0.000021632 -0.000006794 0.000002600 -0.000000678 -0.000008413 -0.000004566 0.000002574 -0.000002400 -0.000003186 0.000006649 -0.000000034 0.000007124 -0.000013976 0.000008171 -0.000000972 -0.000004683 0.000002822 0.000006473 -0.000000527 0.000000645 0.000008301 0.000003193 -0.000001103 0.000000033 -0.000001259 -0.000001858 -0.000002653 -0.000000098 -0.000005974 -0.000013711 -0.000007672 0.000011491 -0.000013372 -0.000001661 -0.000001865 -0.000000334 -0.000002740 0.000008791 0.000003417 0.000005001 0.000002680 -0.000001343 -0.000001044 0.000009924 -0.000004013 -0.000000416 -0.000017810 0.000003754 0.000005190 0.000009603 0.000001738 -0.000000912 0.000006086 0.000021497 0.000004136 0.000001005 0.000000434 0.000001249 -0.000015133 -0.000006289 0.000008456 -0.000005688 -0.000004545 0.000007877 0.000001830 0.000000346 -0.000012599 -0.000000205 0.000001919 0.000001457 0.000000500 -0.000013770 -0.000003230 0.000000109 -0.000006572 -0.000004021 0.000005178 0.000009400 -0.000000724 -0.000002117 -0.000000428 -0.000001633 -0.000005629 0.000006515 0.000002263 -0.000003717 -0.000007844 -0.000006134 0.000007375 0.000004394 0.000001552 -0.000002537 0.000002864 0.000001410 -0.000006403 0.000002348 0.000001666 0.000000471 -0.000000098 -0.000003626 -0.000000533 -0.000003308 -0.000002798 0.000002010 0.000006191 0.000004941 0.000000391 0.000005635 0.000004317 0.000000586 0.000006222 0.000002064 -0.000000235 -0.000006084 -0.000003351 0.000001219 -0.000001543 -0.000001425 0.000001870 -0.000001178 -0.000003567 -0.000001031 -0.000001423 -0.000001067 -0.000000196 -0.000002740 -0.000003408 0.000000487 -0.000002221 -0.000003462 0.000004992 0.000005472 0.000001086 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0179,1.5087,.331;1.8184,-1.9686,.3027;1.3092,-3.4983,-1.1576;1.6382,-1.4431,-1.7942;-2.0662,2.3219,-.8839;-3.0536,1.653,1.3483;-4.6412,.4005,-.7634;-5.207,-1.3564,.5379;-.7426,.6151,2.9361;5.6366,.1723,.6529;2.5781,2.3694,-2.1197;-.6171,-.6306,-.3153;-.5094,1.8428,.994;1.3489,.9848,2.1439;3.4989,.6018,1.4292;1.96,1.7434,.0161;-1.8672,-.2685,-.1344;-2.9613,-1.1331,-.2424;-.366,-1.9037,-.6134;-2.6733,-2.4703,-.5133;-1.3548,-2.8721,-.7092;-4.3912,-.7179,-.0934;1.1035,-2.2116,-.8187;-.0233,1.1019,2.0761;2.3096,1.1211,1.138;4.4106,.6785,.4535;2.8839,1.7883,-.9525;4.1564,1.2586,-.7881;-5.9737,.9648,-.6285;5.9337,-.4571,1.9211;1.2342,2.879,-2.3027;-3.4836,-3.1849,-.5851;-1.1124,-3.9023,-.9293;1.664,.4733,2.9611;4.9015,1.2965,-1.5686;-5.9518,1.8832,-1.2088;-6.7106,.2695,-1.03;-6.1765,1.1736,.4219;6.969,-.7804,1.8354;5.2823,-1.3163,2.0845;5.8285,.257,2.7385;1.23,3.3006,-3.3052;.5076,2.0695,-2.2318;1.0123,3.6533,-1.5676;.2161,2.0357,.2744; Gaussian 16 GINC-DEPAZ09 APULGAR Optimization flupyrsulfuron_methyl_Na CONF5 water EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0179,1.5087,.331;1.8184,-1.9686,.3027;1.3092,-3.4983,-1.1576;1.6382,-1.4431,-1.7942;-2.0662,2.3219,-.8839;-3.0536,1.653,1.3483;-4.6412,.4005,-.7634;-5.207,-1.3564,.5379;-.7426,.6151,2.9361;5.6366,.1723,.6529;2.5781,2.3694,-2.1197;-.6171,-.6306,-.3153;-.5094,1.8428,.994;1.3489,.9848,2.1439;3.4989,.6018,1.4292;1.96,1.7434,.0161;-1.8672,-.2685,-.1344;-2.9613,-1.1331,-.2424;-.366,-1.9037,-.6134;-2.6733,-2.4703,-.5133;-1.3548,-2.8721,-.7092;-4.3912,-.7179,-.0934;1.1035,-2.2116,-.8187;-.0233,1.1019,2.0761;2.3096,1.1211,1.138;4.4106,.6785,.4535;2.8839,1.7883,-.9525;4.1564,1.2586,-.7881;-5.9737,.9648,-.6285;5.9337,-.4571,1.9211;1.2342,2.879,-2.3027;-3.4836,-3.1849,-.5851;-1.1124,-3.9023,-.9293;1.664,.4733,2.9611;4.9015,1.2965,-1.5686;-5.9518,1.8832,-1.2088;-6.7106,.2695,-1.03;-6.1765,1.1736,.4219;6.969,-.7804,1.8354;5.2823,-1.3163,2.0845;5.8285,.257,2.7385;1.23,3.3006,-3.3052;.5076,2.0695,-2.2318;1.0123,3.6533,-1.5676;.2161,2.0357,.2744; Optimization flupyrsulfuron_methyl_Na CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/flupyrsulfuron_methyl_Na/water/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 26 27 28 29 29 29 30 30 30 31 31 31 5 6 13 17 23 23 23 22 29 22 24 26 30 27 31 17 19 24 45 24 25 34 25 26 25 27 18 20 22 21 23 21 32 33 28 28 35 36 37 38 39 40 41 42 43 44 1.4628 1.4589 1.6813 1.8434 1.3519 1.3464 1.3521 1.3275 1.4533 1.2132 1.2222 1.3413 1.4466 1.3392 1.4489 1.314 1.3315 1.3987 1.0399 1.3789 1.3976 1.0142 1.33 1.3376 1.3297 1.3393 1.3987 1.3944 1.4964 1.3873 1.5153 1.3922 1.0828 1.081 1.3938 1.3882 1.0797 1.0866 1.0898 1.09 1.0879 1.0906 1.0905 1.0877 1.0901 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 5 6 6 13 22 26 27 17 1 1 24 24 24 25 25 25 1 1 12 17 17 20 12 12 21 18 18 21 19 19 20 7 7 8 2 2 2 3 3 4 9 9 13 14 14 15 10 10 15 11 11 16 26 26 27 7 7 7 36 36 37 10 10 10 39 39 40 11 11 11 42 42 43 1 1 1 1 1 1 7 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 13 17 13 17 17 29 30 31 19 24 45 45 25 34 34 26 27 12 18 18 20 22 22 21 23 23 21 32 32 20 33 33 8 18 18 3 4 19 4 19 19 13 14 14 15 16 16 15 28 28 16 28 28 27 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.0482 104.2807 109.2032 110.02 109.2365 102.5839 116.934 118.835 118.3215 118.2771 120.772 112.9504 113.0254 129.8212 113.0547 114.5508 115.3035 116.3918 112.2212 123.4732 124.2816 116.5004 124.6289 118.8702 123.2602 114.0462 122.6867 119.981 119.4217 120.5898 117.6366 121.2937 121.0696 125.408 111.315 123.254 107.4449 106.6912 111.3433 107.5219 112.1116 111.4541 123.4207 121.15 115.3969 114.7721 118.1747 127.0528 119.5342 117.1404 123.3244 119.1682 118.5576 122.2732 115.5595 122.1906 122.2496 105.079 109.7588 109.5401 110.8598 110.8828 110.5752 104.8158 110.5782 110.635 110.2509 110.2102 110.2337 104.8535 110.4233 110.6891 110.1944 110.1987 110.3578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 17 17 5 5 6 6 13 13 29 29 22 22 22 30 30 26 26 26 31 31 27 27 27 19 19 17 17 1 1 45 45 25 25 34 34 24 24 34 34 26 26 25 25 27 27 25 25 1 1 12 12 17 17 22 22 17 17 20 20 12 12 23 23 12 12 12 21 21 21 18 18 32 32 10 10 15 15 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 13 13 13 13 13 13 17 17 17 17 17 17 22 22 29 29 29 26 26 30 30 30 27 27 31 31 31 17 17 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 25 25 27 27 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 28 28 28 28 28 28 28 28 24 45 24 45 24 45 12 18 12 18 12 18 8 18 36 37 38 15 28 39 40 41 16 28 42 43 44 1 18 21 23 9 14 9 14 9 13 9 13 15 16 15 16 14 16 10 28 14 15 11 28 20 22 20 22 21 32 21 32 7 8 7 8 20 33 20 33 2 3 4 2 3 4 19 33 19 33 27 35 27 35 26 35 26 35 -170.9833 -32.694 59.0255 -162.6852 -57.1183 81.1709 86.4498 -95.263 -140.4618 37.8254 -23.7556 154.5316 5.7858 -175.9189 177.4715 -63.2779 58.3048 0.5941 -179.0452 179.9349 61.1355 -61.2849 -2.475 177.8765 179.7119 -61.6125 60.8962 177.8533 -0.4175 -1.6727 179.2617 -31.4869 150.5639 -169.7478 12.303 160.2107 -21.7894 -0.3175 177.6825 -162.6023 17.6305 -2.309 177.9238 177.4283 -2.8288 -179.5328 0.0831 -176.3874 3.8774 178.1845 -2.1807 -175.6962 4.5494 2.3847 -177.3697 -2.3264 178.6625 177.4428 -1.5682 45.1067 -136.5548 -134.6423 43.6962 1.614 -178.4631 -179.3998 0.5231 61.4792 -178.1114 -57.5254 -117.5925 2.8168 123.4029 0.4994 -179.4237 179.4987 -0.4244 -179.1413 0.6291 1.2343 -178.9953 179.5118 -0.2585 -0.1252 -179.8954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00309 0.00327 0.00434 0.00484 0.00526 0.00622 0.00748 0.00940 0.01010 0.01223 0.01319 0.01488 0.01619 0.01646 0.01673 0.01995 0.02060 0.02069 0.02206 0.02247 0.02342 0.02448 0.02818 0.03037 0.03127 0.04286 0.04650 0.04930 0.06196 0.06921 0.08071 0.08157 0.08209 0.08213 0.08308 0.08354 0.08368 0.10077 0.10428 0.10772 0.11193 0.11266 0.11548 0.12123 0.12409 0.12426 0.12446 0.12550 0.12653 0.13932 0.15398 0.15787 0.17030 0.17883 0.18435 0.18476 0.18480 0.18707 0.18718 0.18811 0.18832 0.19268 0.19367 0.19738 0.20750 0.21397 0.21545 0.22076 0.22320 0.22833 0.23044 0.23123 0.23242 0.23453 0.24111 0.24460 0.24932 0.25139 0.26772 0.27453 0.29628 0.31148 0.31906 0.32399 0.32511 0.32566 0.32870 0.33940 0.34020 0.34164 0.34223 0.34390 0.34472 0.34481 0.34672 0.34909 0.35342 0.35503 0.35642 0.35837 0.36393 0.36580 0.36922 0.37733 0.38143 0.39112 0.40856 0.42203 0.43367 0.44975 0.45498 0.45680 0.45865 0.47699 0.48321 0.50905 0.51527 0.51878 0.54731 0.55272 0.56474 0.56990 0.58745 0.60853 0.63473 0.77936 0.81410 1.11933 Angle between quadratic step and forces= 71.19 degrees. 1 2 0.00054765 0.00000010 0.00000004 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76427 2.75692 3.17714 3.48343 2.55469 2.54435 2.55508 2.50854 2.74628 2.29255 2.30972 2.53470 2.73365 2.53080 2.73798 2.48310 2.51608 2.64309 1.96506 2.60566 2.64111 1.91660 2.51336 2.52761 2.51280 2.53094 2.64307 2.63497 2.82781 2.62161 2.86354 2.63093 2.04616 2.04280 2.63399 2.62322 2.04040 2.05338 2.05946 2.05973 2.05585 2.06085 2.06081 2.05537 2.05996 2.06067 2.09524 1.82004 1.90596 1.92021 1.90654 1.79043 2.04088 2.07406 2.06510 2.06433 2.10787 1.97136 1.97267 2.26581 1.97318 1.99929 2.01243 2.03142 1.95863 2.15501 2.16912 2.03332 2.17519 2.07468 2.15130 1.99048 2.14129 2.09406 2.08430 2.10469 2.05315 2.11698 2.11306 2.18878 1.94281 2.15119 1.87527 1.86211 1.94331 1.87661 1.95672 1.94524 2.15410 2.11447 2.01406 2.00315 2.06254 2.21749 2.08627 2.04448 2.15242 2.07988 2.06922 2.13407 2.01689 2.13263 2.13366 1.83397 1.91565 1.91184 1.93487 1.93527 1.92990 1.82938 1.92995 1.93094 1.92424 1.92353 1.92394 1.83004 1.92725 1.93189 1.92326 1.92333 1.92611 -2.98422 -0.57062 1.03019 -2.83939 -0.99690 1.41670 1.50883 -1.66265 -2.45152 0.66018 -0.41461 2.69708 0.10098 -3.07036 3.09746 -1.10441 1.01761 0.01037 -3.12493 3.14046 1.06702 -1.06962 -0.04320 3.10453 3.13656 -1.07534 1.06284 3.10413 -0.00729 -0.02919 3.12871 -0.54955 2.62783 -2.96266 0.21473 2.79620 -0.38030 -0.00554 3.10114 -2.83795 0.30771 -0.04030 3.10536 3.09671 -0.04937 -3.13344 0.00145 -3.07854 0.06767 3.10991 -0.03806 -3.06648 0.07940 0.04162 -3.09569 -0.04060 3.11825 3.09696 -0.02737 0.78726 -2.38333 -2.34995 0.76264 0.02817 -3.11477 -3.13112 0.00913 1.07301 -3.10863 -1.00401 -2.05238 0.04916 2.15379 0.00872 -3.13153 3.13284 -0.00741 -3.12661 0.01098 0.02154 -3.12406 3.13307 -0.00451 -0.00218 -3.13977 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00007 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00026 0.00035 0.00025 0.00035 0.00028 0.00037 0.00011 0.00011 0.00009 0.00009 0.00008 0.00009 -0.00001 0.00001 -0.00036 -0.00036 -0.00035 -0.00024 -0.00025 -0.00022 -0.00023 -0.00023 0.00029 0.00019 -0.00035 -0.00037 -0.00036 -0.00006 -0.00006 0.00000 0.00007 0.00022 0.00022 0.00011 0.00011 -0.00026 -0.00025 0.00002 0.00002 -0.00003 0.00004 -0.00030 -0.00024 0.00013 0.00006 -0.00001 -0.00000 -0.00009 -0.00002 -0.00017 -0.00007 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 0.00006 -0.00001 -0.00001 -0.00007 -0.00012 -0.00015 -0.00009 -0.00006 -0.00008 -0.00003 -0.00008 -0.00001 -0.00008 -0.00001 -0.00006 -0.00001 -0.00007 -0.00002 0.00021 0.00016 0.00011 0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00007 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00026 0.00035 0.00025 0.00035 0.00028 0.00037 0.00011 0.00011 0.00009 0.00009 0.00008 0.00009 -0.00001 0.00001 -0.00036 -0.00036 -0.00035 -0.00024 -0.00025 -0.00022 -0.00023 -0.00023 0.00029 0.00019 -0.00035 -0.00037 -0.00036 -0.00006 -0.00006 0.00000 0.00007 0.00022 0.00022 0.00011 0.00011 -0.00026 -0.00025 0.00002 0.00002 -0.00003 0.00004 -0.00030 -0.00024 0.00013 0.00006 -0.00001 -0.00000 -0.00009 -0.00002 -0.00017 -0.00007 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 0.00006 -0.00001 -0.00001 -0.00007 -0.00012 -0.00015 -0.00009 -0.00006 -0.00008 -0.00003 -0.00008 -0.00001 -0.00008 -0.00001 -0.00006 -0.00001 -0.00007 -0.00002 0.00021 0.00016 0.00011 0.00006 2.76430 2.75691 3.17712 3.48340 2.55470 2.54435 2.55505 2.50855 2.74629 2.29255 2.30972 2.53469 2.73364 2.53080 2.73797 2.48313 2.51604 2.64308 1.96506 2.60568 2.64111 1.91660 2.51335 2.52761 2.51280 2.53094 2.64305 2.63497 2.82783 2.62165 2.86353 2.63090 2.04616 2.04280 2.63399 2.62322 2.04040 2.05338 2.05945 2.05973 2.05585 2.06084 2.06082 2.05537 2.05997 2.06066 2.09524 1.82005 1.90596 1.92021 1.90650 1.79046 2.04090 2.07405 2.06511 2.06432 2.10784 1.97143 1.97269 2.26576 1.97316 1.99928 2.01242 2.03145 1.95863 2.15503 2.16911 2.03333 2.17517 2.07468 2.15130 1.99048 2.14128 2.09406 2.08431 2.10469 2.05315 2.11698 2.11305 2.18878 1.94279 2.15121 1.87528 1.86210 1.94324 1.87664 1.95671 1.94528 2.15408 2.11449 2.01406 2.00316 2.06254 2.21748 2.08624 2.04450 2.15243 2.07989 2.06923 2.13405 2.01689 2.13263 2.13365 1.83397 1.91564 1.91185 1.93489 1.93526 1.92991 1.82939 1.92999 1.93090 1.92424 1.92353 1.92394 1.83005 1.92723 1.93192 1.92324 1.92332 1.92611 -2.98396 -0.57027 1.03044 -2.83905 -0.99662 1.41707 1.50894 -1.66254 -2.45143 0.66027 -0.41453 2.69717 0.10097 -3.07035 3.09710 -1.10476 1.01726 0.01013 -3.12518 3.14024 1.06678 -1.06986 -0.04291 3.10472 3.13621 -1.07571 1.06248 3.10407 -0.00734 -0.02919 3.12877 -0.54933 2.62805 -2.96255 0.21483 2.79595 -0.38055 -0.00552 3.10116 -2.83797 0.30775 -0.04060 3.10511 3.09683 -0.04931 -3.13345 0.00145 -3.07863 0.06765 3.10974 -0.03813 -3.06644 0.07943 0.04166 -3.09565 -0.04058 3.11828 3.09700 -0.02733 0.78719 -2.38337 -2.35003 0.76259 0.02823 -3.11478 -3.13112 0.00905 1.07289 -3.10878 -1.00410 -2.05243 0.04908 2.15376 0.00864 -3.13154 3.13276 -0.00742 -3.12667 0.01097 0.02147 -3.12408 3.13328 -0.00435 -0.00207 -3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002038 0.000548 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.316462e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3688.9656631156 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573848987 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.177760 0.000000 6.193168 2.175263 0.000000 5.157181 2.169264 2.176501 0.000000 1.462791 5.908122 6.733647 5.359639 0.000000 1.458898 6.159991 7.200658 6.440038 2.530872 0.000000 3.050906 6.962463 7.124857 6.625141 3.215157 2.923818 0.000000 4.292096 7.055950 7.065685 7.232088 5.041432 3.788176 2.258335 0.000000 3.034950 4.490960 6.155329 5.681539 4.388313 2.989794 5.378782 5.437695 0.000000 7.776912 4.391428 5.956263 4.958331 8.143406 8.842827 10.377465 10.951431 6.789947 0.000000 5.279228 5.026305 6.079933 3.940158 4.806131 6.652575 7.604976 9.030677 6.298091 4.676422 0.000000 2.637532 2.846705 3.555788 2.816658 3.337700 3.730827 4.178236 4.724626 3.484103 6.378925 4.739786 0.000000 1.681269 4.519250 6.038588 4.814964 2.485906 2.575748 4.716040 5.701807 2.309394 6.378125 4.416504 2.800710 0.000000 3.859548 3.511861 5.567764 4.635454 4.755872 4.523439 6.683996 7.144267 2.266868 4.611692 4.648294 3.538735 2.347715 0.000000 5.697630 3.271040 5.319442 4.246639 6.267302 6.636768 8.432647 8.967793 4.501250 2.314496 4.070264 4.637164 4.218535 2.297827 0.000000 3.997174 3.725695 5.410709 3.678899 4.165866 5.188330 6.781358 7.825999 4.135605 4.048632 2.309918 3.519492 2.657826 2.340177 2.380832 0.000000 1.843351 4.082266 4.644108 4.052432 2.703982 2.701552 2.922059 3.576278 3.387251 7.557859 5.537258 1.313998 2.752277 4.135848 5.656613 4.326391 0.000000 2.863245 4.882695 4.966780 4.864097 3.626257 3.209589 2.333562 2.387882 4.252250 8.742403 6.817439 2.398576 4.049331 5.362681 6.894796 5.706132 1.398652 0.000000 3.907101 2.369586 2.375913 2.371304 4.562837 4.870532 4.858992 5.006085 4.368656 6.476430 5.403384 1.331453 4.079379 4.345978 5.038534 4.371220 2.270900 2.732627 0.000000 4.120023 4.592687 4.163218 4.613529 4.844626 4.539988 3.489484 2.960664 5.014473 8.797571 7.319880 2.766127 5.055429 5.930982 7.162844 6.285059 2.375054 1.394364 2.377966 0.000000 4.551136 3.450982 2.773109 3.489559 5.245324 5.253146 4.638237 4.323461 5.081629 7.746141 6.703028 2.392371 5.083902 5.506896 6.340210 5.728505 2.715007 2.413028 1.387296 1.392227 0.000000 3.281848 6.346675 6.431021 6.306527 3.907787 3.080384 1.327460 1.213168 4.926111 10.094856 7.887276 3.781638 4.775793 6.391688 8.143293 6.812274 2.564014 1.496413 4.228382 2.489656 3.773539 0.000000 4.990491 1.351884 1.346414 1.352088 5.531990 6.075523 6.310920 6.511075 5.049358 5.328904 4.985260 2.390225 4.724989 4.365094 4.324986 4.131805 3.615042 4.244720 1.515319 3.797928 2.547811 5.740103 0.000000 2.681253 3.995587 5.778781 4.921086 3.797849 3.164833 5.466286 5.939703 1.222249 5.909670 5.096974 3.012171 1.398664 1.378856 3.615861 2.930628 3.188213 4.359236 4.047827 5.146640 5.032226 5.205481 4.541857 0.000000 4.419082 3.238108 5.254475 3.952723 4.967628 5.393596 7.242148 7.937090 3.578410 3.493512 3.499025 3.707590 2.913475 1.397613 1.330014 1.329718 4.582131 5.896577 4.401806 6.360345 5.725853 7.056837 4.048464 2.514514 0.000000 6.482997 3.708003 5.446060 4.152061 6.814524 7.580528 9.137488 9.830874 5.720378 1.341306 3.583091 5.251898 5.084703 3.510736 1.337552 2.707550 6.375990 7.623066 5.533690 7.812218 6.870070 8.928636 4.572498 4.740416 2.253594 0.000000 5.074715 4.101859 5.519942 3.564047 4.979186 6.369109 7.654363 8.807555 5.445071 3.572992 1.339243 4.302801 3.912318 3.548163 2.731026 1.339317 5.241444 6.573074 4.930297 7.015032 6.304342 7.742480 4.380282 4.253865 2.268298 2.353584 0.000000 6.279867 4.131687 5.556115 3.827868 6.313485 7.530213 8.839421 9.811724 6.187432 2.334010 2.344773 5.155466 5.028647 4.068666 2.404229 2.388759 6.248459 7.528598 5.521097 7.786169 6.887778 8.800603 4.622014 5.069376 2.672034 1.393847 1.388150 0.000000 4.106675 8.377816 8.557986 8.068270 4.144322 3.592773 1.453268 2.708504 6.339709 11.707599 8.793744 5.597867 5.767283 7.829845 9.700245 7.997749 4.316027 3.691137 6.298791 4.764997 6.005156 2.371036 7.759597 6.537616 8.470954 10.444384 8.901638 10.135574 0.000000 8.343911 4.673299 6.333484 5.764292 8.921288 9.249502 10.944049 11.262259 6.837695 1.446583 5.964651 6.924232 6.903881 4.811428 2.700326 4.925642 8.069422 9.179311 6.942814 9.168425 8.116213 10.522871 5.823694 6.159641 4.029712 2.400684 4.754033 3.666363 12.260030 0.000000 4.403417 5.534258 6.479632 4.370566 3.635329 5.763498 6.559956 8.215613 6.039655 5.953362 1.448875 4.437789 3.870658 4.834580 4.923537 2.681979 4.922066 6.159846 5.318666 6.861813 6.505086 7.033021 5.304031 4.890121 4.010596 4.746365 2.394563 3.668606 7.643315 7.145270 0.000000 5.001748 5.511647 4.837021 5.543306 5.694113 5.227639 3.771880 2.752259 5.860975 9.796963 8.363614 3.848876 6.051241 6.941672 8.194547 7.367582 3.364654 2.144757 3.370698 1.082780 2.155221 2.674290 4.694997 6.118174 7.421018 8.849978 8.087798 8.840519 4.839678 10.119644 7.872610 0.000000 5.629132 3.721072 2.465649 3.789609 6.296964 6.310083 5.567247 5.039899 5.956886 8.040763 7.373682 3.365430 6.088460 6.275867 6.863857 6.496639 3.795484 3.399800 2.156640 2.158764 1.081004 4.646505 2.789404 5.938060 6.420142 7.307441 6.953675 7.376597 6.885566 8.345142 7.305998 2.501140 0.000000 4.641678 3.612978 5.732630 5.126987 5.667038 5.123320 7.323456 7.512009 2.410928 4.604322 5.499552 4.142067 3.235511 1.014223 2.393730 3.220786 4.754149 5.851202 4.748486 6.288721 5.811675 6.885800 4.670020 2.006289 2.039584 3.724740 4.305016 4.570044 8.453410 4.492023 5.803347 7.242588 6.479907 0.000000 7.178541 4.865021 6.005259 4.266782 7.075906 8.480525 9.618470 10.661020 7.253487 2.596080 2.617782 5.978249 6.011967 5.147953 3.381888 3.371018 7.093775 8.335802 6.236997 8.525236 7.566806 9.622286 5.224352 6.129933 3.751661 2.170748 2.166184 1.079731 10.920752 4.039651 4.061020 9.558224 7.975121 5.628280 0.000000 4.241100 8.803200 9.037964 8.307495 3.923763 3.871829 2.028376 3.755052 6.776654 11.861001 8.592182 5.964589 5.871403 8.083784 9.895245 8.007215 4.740028 4.356018 6.774695 5.494060 6.632825 3.231877 8.166762 6.822599 8.621968 10.563761 8.839881 10.136188 1.086602 12.511542 7.336653 5.671582 7.547831 8.796327 10.875068 0.000000 5.040813 8.917909 8.861729 8.556843 5.079795 4.576459 2.090580 2.713417 7.173964 12.461742 9.585300 6.200963 6.710211 8.691438 10.506744 8.856940 4.954804 4.079819 6.719453 4.906455 6.217503 2.689197 8.201258 7.420303 9.316085 11.227158 9.714272 10.914608 1.089817 13.004483 8.458666 4.748152 6.982440 9.279229 11.669868 1.792135 0.000000 4.173065 8.591007 8.964202 8.533880 4.462985 3.292465 2.087967 2.711858 6.013287 11.857673 9.194168 5.891123 5.735048 7.722188 9.744436 8.166442 4.578105 4.012435 6.656113 5.140492 6.394963 2.651498 8.123803 6.372054 8.516377 10.598671 9.184586 10.403823 1.089964 12.311144 8.077718 5.221353 7.296279 8.271077 11.256046 1.792504 1.791826 0.000000 9.395021 5.503582 6.955404 6.483071 9.932393 10.325257 11.955972 12.258473 7.913787 2.020151 6.696509 7.886469 7.969667 5.898867 3.757252 5.896549 9.067545 10.151471 7.814084 10.067044 8.951814 11.522933 6.595150 7.245215 5.080554 3.253184 5.572998 4.353235 13.290150 1.087910 7.962516 10.995264 9.093831 5.566149 4.491690 13.539109 14.015843 13.364841 0.000000 8.021715 3.949555 5.572952 5.323544 8.720555 8.879543 10.465887 10.602807 6.383993 2.095450 6.210682 6.405646 6.686810 4.557468 2.699826 4.967687 7.558912 8.567699 6.287045 8.448186 7.367239 9.933698 5.166464 5.830724 3.959041 2.720164 4.961301 4.018681 11.800868 1.090556 7.296215 9.351938 7.527431 4.130782 4.507494 12.136196 12.491802 11.843464 1.787227 0.000000 8.302300 5.192985 7.050207 6.402688 8.928139 9.097983 11.040803 11.367848 6.583841 2.096131 6.215270 7.187436 6.762195 4.577129 2.694496 4.958476 8.231271 9.385042 7.367184 9.502231 8.560199 10.649523 6.408798 5.949472 3.961194 2.722018 4.963792 4.029446 12.293430 1.090535 7.307254 10.469334 8.884127 4.176050 4.526789 12.529985 13.093163 12.260755 1.786768 1.789192 0.000000 5.194447 6.413137 7.130461 4.995278 4.205401 6.536011 7.024469 8.825682 7.075132 6.698635 2.022419 5.273151 4.861534 5.922051 5.903116 3.740233 5.690841 6.826859 6.072759 7.505582 7.177922 7.619860 6.048422 5.946812 5.065430 5.578541 3.249307 4.366890 8.032050 7.972464 1.087655 8.466359 7.938108 6.888315 4.529035 7.614597 8.798730 8.559872 8.718744 8.172329 8.181525 0.000000 3.641528 4.944505 5.726793 3.715898 2.916281 5.066842 5.608216 7.215572 5.512311 6.182872 2.095183 3.496912 3.389971 4.586031 4.950282 2.696117 3.937635 5.123229 4.378202 5.803482 5.495949 6.028291 4.547462 4.447105 3.937344 4.937556 2.713425 4.006964 6.767382 7.285156 1.090084 6.800701 6.323172 5.554402 4.510407 6.542519 7.535681 7.247156 8.149449 7.272722 7.503457 1.786017 0.000000 4.169688 5.979393 7.169422 5.139645 3.423053 5.388467 6.571940 8.258949 5.709087 6.199324 2.098742 4.751312 3.486459 4.583601 4.947264 2.655911 5.072120 6.360471 5.804350 7.224480 6.994289 7.104831 5.913162 4.567167 3.926209 4.947955 2.712751 4.028303 7.544147 7.299743 1.090460 8.242531 7.874524 5.571869 4.547502 7.194506 8.448840 7.860397 8.168169 7.501154 7.298834 1.786371 1.790094 0.000000 2.295958 4.313038 5.819812 4.289933 2.575343 3.462719 5.229197 6.401980 3.165666 5.744337 3.379734 2.855003 1.039866 2.425393 3.763820 1.786985 3.133153 4.517102 4.079946 5.410399 5.246046 5.380002 4.474521 2.043367 2.442325 4.412241 2.946802 4.154407 6.346249 6.451133 2.896421 6.456049 6.202665 3.428612 5.088861 6.345519 7.266351 6.452094 7.481202 6.338677 6.382374 3.929679 2.523410 2.577565 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9731,-1.4855,.211;-1.6873,2.1693,.4414;-1.0367,3.8316,-.8016;-1.4325,1.8863,-1.6941;2.0405,-2.1509,-1.0899;2.951,-1.8036,1.2459;4.6955,-.3965,-.6317;5.2816,1.1619,.8941;.619,-.8394,2.8492;-5.6156,.2076,.3718;-2.5365,-1.8058,-2.5151;.7083,.7864,-.231;.4205,-1.8151,.7655;-1.4476,-1.0016,1.9318;-3.5403,-.4233,1.1793;-1.9918,-1.4701,-.2955;1.9297,.3397,-.043;3.0677,1.1518,-.0004;.5327,2.0973,-.3839;2.857,2.5249,-.1202;1.57,3.0164,-.3211;4.4674,.6466,.1571;-.9089,2.5047,-.6117;-.0809,-1.1824,1.9077;-2.3646,-.967,.8776;-4.407,-.3359,.1643;-2.8696,-1.3513,-1.3001;-4.1218,-.7779,-1.1265;5.9916,-1.0426,-.5102;-5.9426,.6977,1.693;-1.2112,-2.3607,-2.7018;3.7029,3.1991,-.0715;1.3877,4.0768,-.4255;-1.7766,-.5742,2.7907;-4.8297,-.6838,-1.9363;5.9537,-1.8836,-1.1972;6.7792,-.3449,-.794;6.1338,-1.3845,.515;-6.956,1.0832,1.6037;-5.2595,1.4958,1.9857;-5.9107,-.1125,2.4222;-1.1792,-2.6607,-3.7468;-.451,-1.605,-2.5038;-1.0618,-3.2271,-2.0567;-.2782,-1.8829,-.0017; 0.2422732 0.0983610 0.0874202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.46D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.23D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63693673956 -2078.63693673937 0.000000000191 -2078.63693674 2 2.072111420319e+03 -1.226753356884e+04 4.427859056400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13999 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= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.10D+02 5.36D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 6.96D+01 1.44D+00. 135 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 5.32D-01 6.22D-02. 135 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 3.42D-03 6.00D-03. 135 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.50D-05 2.05D-04. 125 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 3.09D-08 1.08D-05. 71 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 4.85D-11 5.46D-07. 5 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 7.57D-14 2.66D-08. 2 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 1.28D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 878 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.149 -40.838 333.107 20.987 26.198 332.751 448.649 -36.184 352.916 30.677 31.590 363.132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200419S 2022-03-19T12:16:54.000 -89.10404 -24.73328 -24.72924 -24.72880 -19.19366 -19.17826 -19.17628 -19.15359 -19.15300 -19.14164 -19.12865 -14.37750 -14.37649 -14.36738 -14.33294 -14.32719 -10.44992 -10.34716 -10.33716 -10.31055 -10.29619 -10.29407 -10.28514 -10.26838 -10.24462 -10.22974 -10.22492 -10.22315 -10.21978 -10.21887 -10.18374 -8.16516 -6.12822 -6.12744 -6.12611 -1.33747 -1.25108 -1.24644 -1.15944 -1.13690 -1.10308 -1.09640 -1.09435 -1.05057 -1.04705 -1.02645 -1.01358 -0.96354 -0.93756 -0.90885 -0.86095 -0.84356 -0.80928 -0.76817 -0.74864 -0.74228 -0.72779 -0.70869 -0.69888 -0.68033 -0.67712 -0.64308 -0.62631 -0.61593 -0.61550 -0.60469 -0.60279 -0.58728 -0.57905 -0.56769 -0.56056 -0.54330 -0.53073 -0.52760 -0.51927 -0.50821 -0.50460 -0.50141 -0.49806 -0.49485 -0.49112 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.471059 -0.036724 -0.133654 -0.049528 -0.195353 -0.159519 -0.060695 -0.317428 -0.389695 -0.208743 -0.210772 0.465153 -0.341486 -0.302162 -0.104152 -0.171389 -0.920429 0.451021 -0.270088 -0.009224 -0.448879 -0.219449 0.759435 0.229416 -0.262289 0.218780 0.353392 -0.503206 -0.238082 -0.252638 -0.261277 0.204504 0.206284 0.380947 0.177500 0.189798 0.189859 0.192829 0.187562 0.184857 0.182532 0.187488 0.194259 0.191766 0.448423 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C 0.471059 -0.036724 -0.133654 -0.049528 -0.195353 -0.159519 -0.060695 -0.317428 -0.389695 -0.208743 -0.210772 0.465153 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7982 18.0283 26.4036 37.6100 50.2409 56.0234 63.1135 66.1510 73.0395 89.6122 92.1873 106.3980 114.1036 123.0153 147.2953 159.7664 162.3156 181.8181 188.2037 200.8701 204.3033 224.9835 228.7460 237.3927 248.4376 259.4667 263.3801 264.8209 276.1857 312.3251 328.9789 340.6238 343.1049 367.3102 376.2984 414.6432 429.5877 437.5825 455.1082 498.0553 516.7877 521.3935 541.4940 560.4628 589.5145 600.2617 626.2663 629.3611 671.7975 675.6166 692.4716 697.3603 703.4553 714.6299 729.3169 756.4011 776.0430 786.6510 792.8827 804.0451 808.0751 828.1112 859.3988 883.1668 903.6961 934.4769 951.5695 981.1019 1006.7359 1013.3729 1014.4597 1065.5270 1073.5900 1076.7810 1091.1528 1099.5798 1109.1499 1127.3721 1160.7446 1164.3685 1167.2369 1168.3743 1171.3963 1178.5560 1205.6801 1215.5430 1215.8298 1251.3929 1271.6060 1291.9195 1306.3109 1326.8634 1359.2532 1368.5545 1372.3278 1389.7446 1433.5655 1466.7694 1469.3799 1470.2256 1472.3681 1475.4553 1475.9157 1477.9413 1478.9506 1488.7297 1495.3358 1504.9985 1521.3536 1584.6633 1597.9022 1624.6437 1632.2411 1694.1555 1714.8269 3053.8146 3057.0026 3063.2725 3103.9602 3135.2678 3140.7932 3148.8729 3160.8285 3164.6073 3181.0272 3212.0833 3230.1111 3235.7375 3569.7461 9.3830 6.6289 6.9099 13.2286 6.0529 9.5733 6.4474 3.2051 4.3610 7.3672 7.5948 8.9699 3.5245 6.9127 2.3513 3.5735 1.9661 4.4294 1.4074 1.8322 3.9871 7.0890 3.8348 7.5320 5.6656 4.6459 10.2034 2.8323 8.5077 5.7830 6.3459 6.6745 8.5464 5.7863 8.3682 8.8220 7.7546 5.0139 10.0009 7.8373 6.9762 10.9988 11.0172 10.8257 6.8873 2.4246 5.1996 2.1486 7.0240 7.8766 3.7298 4.3967 10.1243 6.9131 4.7867 5.6142 4.9452 4.1030 3.6544 5.3896 6.8596 2.3511 5.3191 1.6781 3.9540 2.8070 7.5518 6.0122 7.4396 1.4135 9.0864 9.0333 2.5435 11.7366 8.0698 6.1039 3.5425 11.4398 1.8034 1.2747 1.2660 1.2778 2.2815 1.8268 1.5777 1.5622 1.6951 5.3711 6.1991 9.3070 2.8084 9.4338 6.6451 3.7215 2.4142 3.9642 2.6048 1.2536 1.2913 1.0507 1.0429 1.2563 1.0473 1.0896 1.0707 1.2991 3.2322 2.1050 1.8097 9.6453 6.3841 6.1009 7.5709 6.2413 11.4271 1.0293 1.0292 1.0291 1.0814 1.1089 1.1085 1.1094 1.1068 1.1071 1.1078 1.0923 1.0962 1.0950 1.0778 0.0011 0.0013 0.0028 0.0110 0.0090 0.0177 0.0151 0.0083 0.0137 0.0349 0.0380 0.0598 0.0270 0.0616 0.0301 0.0537 0.0305 0.0863 0.0294 0.0436 0.0981 0.2114 0.1182 0.2501 0.2060 0.1843 0.4170 0.1170 0.3824 0.3324 0.4046 0.4563 0.5928 0.4600 0.6982 0.8937 0.8432 0.5656 1.2205 1.1454 1.0977 1.7617 1.9033 2.0035 1.4102 0.5147 1.2015 0.5014 1.8677 2.1183 1.0537 1.2598 2.9518 2.0801 1.5001 1.8925 1.7547 1.4959 1.3536 2.0529 2.6391 0.9499 2.3146 0.7712 1.9025 1.4442 4.0289 3.4097 4.4425 0.8552 5.5095 6.0426 1.7272 8.0177 5.6609 4.3482 2.5676 8.5665 1.4316 1.0182 1.0163 1.0277 1.8445 1.4950 1.3512 1.3600 1.4764 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Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flupyrsulfuron_methyl_Na CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3688.9656631156 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573848987 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.177760 0.000000 6.193168 2.175263 0.000000 5.157181 2.169264 2.176501 0.000000 1.462791 5.908122 6.733647 5.359639 0.000000 1.458898 6.159991 7.200658 6.440038 2.530872 0.000000 3.050906 6.962463 7.124857 6.625141 3.215157 2.923818 0.000000 4.292096 7.055950 7.065685 7.232088 5.041432 3.788176 2.258335 0.000000 3.034950 4.490960 6.155329 5.681539 4.388313 2.989794 5.378782 5.437695 0.000000 7.776912 4.391428 5.956263 4.958331 8.143406 8.842827 10.377465 10.951431 6.789947 0.000000 5.279228 5.026305 6.079933 3.940158 4.806131 6.652575 7.604976 9.030677 6.298091 4.676422 0.000000 2.637532 2.846705 3.555788 2.816658 3.337700 3.730827 4.178236 4.724626 3.484103 6.378925 4.739786 0.000000 1.681269 4.519250 6.038588 4.814964 2.485906 2.575748 4.716040 5.701807 2.309394 6.378125 4.416504 2.800710 0.000000 3.859548 3.511861 5.567764 4.635454 4.755872 4.523439 6.683996 7.144267 2.266868 4.611692 4.648294 3.538735 2.347715 0.000000 5.697630 3.271040 5.319442 4.246639 6.267302 6.636768 8.432647 8.967793 4.501250 2.314496 4.070264 4.637164 4.218535 2.297827 0.000000 3.997174 3.725695 5.410709 3.678899 4.165866 5.188330 6.781358 7.825999 4.135605 4.048632 2.309918 3.519492 2.657826 2.340177 2.380832 0.000000 1.843351 4.082266 4.644108 4.052432 2.703982 2.701552 2.922059 3.576278 3.387251 7.557859 5.537258 1.313998 2.752277 4.135848 5.656613 4.326391 0.000000 2.863245 4.882695 4.966780 4.864097 3.626257 3.209589 2.333562 2.387882 4.252250 8.742403 6.817439 2.398576 4.049331 5.362681 6.894796 5.706132 1.398652 0.000000 3.907101 2.369586 2.375913 2.371304 4.562837 4.870532 4.858992 5.006085 4.368656 6.476430 5.403384 1.331453 4.079379 4.345978 5.038534 4.371220 2.270900 2.732627 0.000000 4.120023 4.592687 4.163218 4.613529 4.844626 4.539988 3.489484 2.960664 5.014473 8.797571 7.319880 2.766127 5.055429 5.930982 7.162844 6.285059 2.375054 1.394364 2.377966 0.000000 4.551136 3.450982 2.773109 3.489559 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7.860397 8.168169 7.501154 7.298834 1.786371 1.790094 0.000000 2.295958 4.313038 5.819812 4.289933 2.575343 3.462719 5.229197 6.401980 3.165666 5.744337 3.379734 2.855003 1.039866 2.425393 3.763820 1.786985 3.133153 4.517102 4.079946 5.410399 5.246046 5.380002 4.474521 2.043367 2.442325 4.412241 2.946802 4.154407 6.346249 6.451133 2.896421 6.456049 6.202665 3.428612 5.088861 6.345519 7.266351 6.452094 7.481202 6.338677 6.382374 3.929679 2.523410 2.577565 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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0.2422732 0.0983610 0.0874202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.46D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.23D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63693673970 -2078.63693674 1 2.072111420909e+03 -1.226753357294e+04 4.427859059909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1657.700S 2022-03-19T12:18:08.000 -89.10404 -24.73328 -24.72924 -24.72880 -19.19366 -19.17826 -19.17628 -19.15359 -19.15300 -19.14164 -19.12865 -14.37750 -14.37649 -14.36738 -14.33294 -14.32719 -10.44992 -10.34716 -10.33716 -10.31055 -10.29619 -10.29407 -10.28514 -10.26838 -10.24462 -10.22974 -10.22492 -10.22315 -10.21978 -10.21887 -10.18374 -8.16516 -6.12822 -6.12744 -6.12611 -1.33747 -1.25108 -1.24644 -1.15944 -1.13690 -1.10308 -1.09640 -1.09435 -1.05057 -1.04705 -1.02645 -1.01358 -0.96354 -0.93756 -0.90885 -0.86095 -0.84356 -0.80928 -0.76817 -0.74864 -0.74228 -0.72779 -0.70869 -0.69888 -0.68033 -0.67712 -0.64308 -0.62631 -0.61593 -0.61550 -0.60469 -0.60279 -0.58728 -0.57905 -0.56769 -0.56056 -0.54330 -0.53073 -0.52760 -0.51927 -0.50821 -0.50460 -0.50141 -0.49806 -0.49485 -0.49112 -0.49090 -0.48305 -0.47830 -0.47783 -0.47557 -0.46714 -0.46207 -0.45298 -0.44732 -0.44439 -0.44134 -0.43475 -0.43256 -0.42971 -0.42181 -0.42032 -0.41094 -0.39204 -0.38022 -0.37646 -0.37467 -0.37107 -0.36718 -0.36497 -0.36079 -0.35237 -0.34293 -0.33697 -0.33245 -0.33069 -0.32401 -0.31645 -0.30977 -0.30604 -0.30448 -0.29683 -0.29150 -0.25047 -0.09108 -0.08096 -0.04866 -0.02734 -0.01013 -0.00207 -0.00128 0.00916 0.01548 0.01753 0.02287 0.02628 0.02857 0.03285 0.03506 0.03946 0.04247 0.04377 0.04790 0.04938 0.05251 0.05429 0.05560 0.06027 0.06434 0.06739 0.07042 0.07520 0.07725 0.08109 0.08299 0.08658 0.09040 0.09196 0.09787 0.10101 0.10247 0.10541 0.10979 0.11408 0.11560 0.11652 0.12010 0.12386 0.12569 0.12934 0.13018 0.13498 0.13546 0.13875 0.14508 0.14772 0.14985 0.15143 0.15216 0.15656 0.15694 0.15811 0.16085 0.16585 0.16834 0.17147 0.17402 0.17551 0.17644 0.18099 0.18305 0.18447 0.18717 0.19019 0.19360 0.19517 0.19725 0.20214 0.20313 0.20534 0.20862 0.21126 0.21615 0.21702 0.21823 0.22064 0.22455 0.22732 0.22858 0.23360 0.23465 0.23985 0.24040 0.24313 0.24385 0.24981 0.25286 0.25388 0.25846 0.25966 0.26096 0.26414 0.26580 0.27034 0.27242 0.27547 0.27673 0.27963 0.28110 0.28137 0.28771 0.29080 0.29201 0.29480 0.29677 0.29875 0.30243 0.30450 0.30832 0.31230 0.31544 0.31737 0.31842 0.32168 0.32303 0.32606 0.33142 0.33272 0.33424 0.33837 0.34088 0.34330 0.34593 0.34703 0.35040 0.35417 0.35474 0.35817 0.36380 0.36564 0.36670 0.37079 0.37263 0.37675 0.37844 0.38600 0.38714 0.39029 0.39604 0.39742 0.40080 0.40762 0.40984 0.41363 0.41852 0.42146 0.42580 0.42913 0.43330 0.43746 0.44095 0.44572 0.44937 0.45481 0.45608 0.45845 0.46484 0.47108 0.47260 0.48008 0.48530 0.48696 0.48831 0.49192 0.49901 0.50246 0.50789 0.51208 0.51471 0.51928 0.52567 0.52649 0.53082 0.54054 0.54379 0.54745 0.56524 0.56692 0.57462 0.58311 0.58658 0.58808 0.59352 0.60312 0.61152 0.61778 0.62027 0.62420 0.63631 0.63994 0.64293 0.65085 0.65614 0.65962 0.66293 0.66918 0.67130 0.67431 0.67966 0.68620 0.68941 0.69167 0.69909 0.70892 0.71679 0.71968 0.72425 0.72983 0.73299 0.73662 0.73973 0.74389 0.74959 0.75158 0.76443 0.76994 0.77038 0.77667 0.78360 0.79004 0.79529 0.80123 0.80602 0.81591 0.82352 0.82775 0.84332 0.85070 0.86210 0.86538 0.87745 0.88149 0.88587 0.89379 0.89867 0.91175 0.92076 0.92279 0.93503 0.93629 0.94547 0.94775 0.95347 0.95970 0.97127 0.97369 0.98162 0.98445 0.99158 1.00559 1.00659 1.01479 1.01963 1.02387 1.03004 1.03252 1.04044 1.04309 1.05351 1.05692 1.06539 1.07204 1.07896 1.08226 1.09368 1.09476 1.10257 1.11010 1.11299 1.11873 1.12649 1.13750 1.14490 1.15014 1.15722 1.16475 1.16560 1.17414 1.17544 1.17820 1.19326 1.20318 1.20520 1.21155 1.22243 1.22890 1.23621 1.24351 1.24767 1.25185 1.25686 1.26212 1.27410 1.28212 1.29189 1.29460 1.29946 1.30819 1.31875 1.32601 1.33615 1.34142 1.35234 1.35881 1.36494 1.36768 1.38402 1.39815 1.40018 1.41040 1.41516 1.42350 1.42644 1.43777 1.44473 1.44911 1.45726 1.46045 1.47538 1.48572 1.49148 1.49782 1.50386 1.50546 1.51529 1.52282 1.53177 1.53703 1.54082 1.54392 1.55183 1.55932 1.56384 1.56613 1.56935 1.57743 1.59068 1.59829 1.60601 1.61092 1.61428 1.62141 1.63181 1.63863 1.64677 1.64942 1.65675 1.66443 1.66793 1.67975 1.68614 1.69005 1.69579 1.70413 1.70582 1.71623 1.71967 1.72224 1.73153 1.73352 1.74424 1.75356 1.76425 1.76984 1.78766 1.79020 1.79290 1.80627 1.81210 1.81723 1.82209 1.82492 1.83249 1.83707 1.85109 1.87208 1.89004 1.89286 1.90703 1.91326 1.92145 1.92610 1.93531 1.94318 1.94852 1.96590 1.97897 1.98258 1.98853 2.00030 2.01047 2.02196 2.02778 2.04728 2.05190 2.05658 2.07308 2.07758 2.08552 2.09197 2.10214 2.10719 2.12414 2.12818 2.13094 2.13846 2.14548 2.15684 2.16593 2.17598 2.19849 2.20698 2.22315 2.23719 2.24865 2.27487 2.30023 2.32627 2.34755 2.36613 2.36937 2.38385 2.41556 2.43113 2.43711 2.44517 2.45004 2.45573 2.46299 2.47990 2.50334 2.50954 2.51691 2.52618 2.52738 2.52858 2.53998 2.54482 2.55685 2.55983 2.56704 2.57556 2.58192 2.59660 2.60977 2.62470 2.65777 2.66339 2.67470 2.67674 2.68765 2.70154 2.71137 2.72152 2.74283 2.75560 2.75930 2.76665 2.77416 2.78238 2.78786 2.79863 2.79947 2.80622 2.80916 2.81652 2.82175 2.83209 2.83424 2.84029 2.84493 2.85195 2.85363 2.87662 2.87865 2.88715 2.88965 2.89149 2.91057 2.91348 2.91725 2.94053 2.95112 2.95757 2.97107 2.98182 2.99223 3.00118 3.00957 3.01640 3.02612 3.02731 3.04512 3.05239 3.05618 3.06580 3.07514 3.09353 3.10459 3.11292 3.12296 3.13584 3.15390 3.17590 3.20481 3.21987 3.22301 3.23546 3.23870 3.26289 3.29062 3.30067 3.33566 3.34412 3.35650 3.36956 3.38131 3.41142 3.43296 3.45968 3.47224 3.49423 3.51600 3.53135 3.54249 3.56965 3.58362 3.59076 3.59709 3.62917 3.68652 3.69930 3.70202 3.72868 3.73332 3.74068 3.75851 3.76470 3.77987 3.78721 3.79422 3.79651 3.79800 3.81677 3.85197 3.88824 3.89294 3.89567 3.93009 3.93402 3.94986 3.96653 3.97554 3.98461 4.00009 4.00533 4.02605 4.03918 4.05981 4.07590 4.07856 4.10140 4.11990 4.16546 4.18546 4.19910 4.21490 4.28599 4.35827 4.40513 4.43213 4.57209 4.60638 4.66805 4.70175 4.74716 4.92859 4.94740 4.95972 5.01309 5.01946 5.03910 5.04974 5.05292 5.07920 5.10323 5.13136 5.15417 5.16881 5.17966 5.19455 5.21515 5.26881 5.28003 5.30902 5.36208 5.37830 5.39961 5.60624 5.76173 5.81453 5.82925 5.84218 6.31405 6.36767 6.39526 6.41262 6.41793 6.49706 6.51545 6.74215 6.77703 8.19295 17.40137 17.44568 17.52760 23.52346 23.65560 23.73949 23.82537 23.83648 23.89528 23.90230 23.92181 23.92388 23.93131 23.93188 23.96780 24.02861 24.10451 24.10771 35.52203 35.59050 35.66093 35.68804 35.72945 49.86517 49.88141 49.92674 49.94652 49.97481 49.99287 50.01280 66.75162 66.77087 66.83140 189.30755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.471059 -0.036725 -0.133654 -0.049528 -0.195353 -0.159520 -0.060695 -0.317428 -0.389695 -0.208743 -0.210772 0.465153 -0.341486 -0.302162 -0.104152 -0.171389 -0.920429 0.451021 -0.270088 -0.009224 -0.448879 -0.219449 0.759435 0.229416 -0.262289 0.218780 0.353392 -0.503206 -0.238082 -0.252638 -0.261277 0.204504 0.206284 0.380947 0.177500 0.189798 0.189859 0.192829 0.187562 0.184857 0.182532 0.187488 0.194259 0.191766 0.448423 -0.00000 -3.5068 5.2991 -4.2448 7.6417 -168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247 9.9728 5.4860 -15.4588 10.6937 -32.0804 4.5247 -44.2888 85.9350 -45.8193 16.2804 5.9239 -23.2352 -65.7533 10.4507 -20.3933 -16.6528 -9762.8611 -3049.0655 -1945.4560 -640.8661 -839.9039 113.9889 9.8446 -128.1083 59.8770 -2310.9110 -2111.6129 -853.6506 -3.7816 -58.3410 -25.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-03-19T00:00:00.000 0 Wavefunction flupyrsulfuron_methyl_Na CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6369367 RMSD=2.912e-09 Dipole=1.5567497,-1.8004927,-1.8367669 Quadrupole=4.5304719,5.1416445,-9.6721164,5.1320325,25.4687344,0.0178265 PG=C01 [X(C15H14F3N5O7S1)] 0 -2.0178798529 1.5086895785 0.3310414393 0 1.8183887829 -1.9685845909 0.3027232205 0 1.3092315734 -3.4982569684 -1.1576290263 0 1.6381921039 -1.4430890227 -1.7942012003 0 -2.0661752639 2.3218570096 -0.8839415926 0 -3.0536180371 1.6529914851 1.3482964307 0 -4.641241673 0.4004669045 -0.7634194577 0 -5.2070186455 -1.3563926274 0.5378946582 0 -0.7426482386 0.615076858 2.936067594 0 5.6365835629 0.1722991464 0.6529260754 0 2.5781310613 2.3694458066 -2.1196785367 0 -0.6170975681 -0.6306120165 -0.315311701 0 -0.5094226756 1.8428457667 0.9940356609 0 1.3488828322 0.9848307965 2.1439379705 0 3.4988678489 0.6017695309 1.4292104931 0 1.9599516868 1.7433713367 0.0161128319 0 -1.8672115889 -0.2685453968 -0.1344433153 0 -2.9613100334 -1.1331327069 -0.2424441549 0 -0.365966774 -1.9037308641 -0.6134214791 0 -2.6732898199 -2.4702666343 -0.5133123418 0 -1.354776901 -2.8720636002 -0.7092170971 0 -4.3912105982 -0.7178917213 -0.093413396 0 1.1034939685 -2.2115571456 -0.8186514653 0 -0.0233211688 1.1018901389 2.0761402898 0 2.3095706919 1.1211274196 1.1380437013 0 4.4105762226 0.6785099805 0.4535339675 0 2.8838719017 1.7883460425 -0.952452205 0 4.1563933307 1.2585855695 -0.7881232467 0 -5.9736630074 0.9647680375 -0.628495307 0 5.9337464125 -0.4571069538 1.9210529107 0 1.2341999391 2.8789593552 -2.302666589 0 -3.4835528655 -3.1849241335 -0.5850772073 0 -1.1123522025 -3.9022826079 -0.9293260537 0 1.6639784395 0.4733219607 2.9610803683 0 4.901486208 1.2965217559 -1.5686464476 0 -5.9517827492 1.8831785856 -1.2087940151 0 -6.710615473 0.2695018601 -1.0300011901 0 -6.1764777759 1.1735993707 0.4218746658 0 6.9689793271 -0.7803698328 1.8353617073 0 5.2823022689 -1.3162982029 2.0845240299 0 5.8284784387 0.2569685809 2.7385370277 0 1.2299857263 3.3006349146 -3.3052455834 0 0.50756965 2.0694684508 -2.2318399404 0 1.0123350287 3.6532734767 -1.5676046914 0 0.2160657876 2.0356706824 0.2744480111 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flupyrsulfuron_methyl_Na CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 774 A 774 1242 805 119 119 3688.9656631156 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573848987 PCM SMD-Coulomb. 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9731,-1.4855,.211;-1.6873,2.1693,.4414;-1.0367,3.8316,-.8016;-1.4325,1.8863,-1.6941;2.0405,-2.1509,-1.0899;2.951,-1.8036,1.2459;4.6955,-.3965,-.6317;5.2816,1.1619,.8941;.619,-.8394,2.8492;-5.6156,.2076,.3718;-2.5365,-1.8058,-2.5151;.7083,.7864,-.231;.4205,-1.8151,.7655;-1.4476,-1.0016,1.9318;-3.5403,-.4233,1.1793;-1.9918,-1.4701,-.2955;1.9297,.3397,-.043;3.0677,1.1518,-.0004;.5327,2.0973,-.3839;2.857,2.5249,-.1202;1.57,3.0164,-.3211;4.4674,.6466,.1571;-.9089,2.5047,-.6117;-.0809,-1.1824,1.9077;-2.3646,-.967,.8776;-4.407,-.3359,.1643;-2.8696,-1.3513,-1.3001;-4.1218,-.7779,-1.1265;5.9916,-1.0426,-.5102;-5.9426,.6977,1.693;-1.2112,-2.3607,-2.7018;3.7029,3.1991,-.0715;1.3877,4.0768,-.4255;-1.7766,-.5742,2.7907;-4.8297,-.6838,-1.9363;5.9537,-1.8836,-1.1972;6.7792,-.3449,-.794;6.1338,-1.3845,.515;-6.956,1.0832,1.6037;-5.2595,1.4958,1.9857;-5.9107,-.1125,2.4222;-1.1792,-2.6607,-3.7468;-.451,-1.605,-2.5038;-1.0618,-3.2271,-2.0567;-.2782,-1.8829,-.0017; 0.2422732 0.0983610 0.0874202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 774 RedAO= T EigKep= 1.46D-06 NBF= 774 NBsUse= 772 1.00D-06 EigRej= 8.23D-07 NBFU= 772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 784 784 784 784 784 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.63693673970 -2078.63693674 1 2.072111420909e+03 -1.226753357294e+04 4.427859059909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245408981 LenY= 4244760151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8697 320.39 0.0001 0.000 119 120 0.70600 -2078.49472672 2 Singlet-A 4.1029 302.18 0.0093 0.000 119 121 0.70573 3 Singlet-A 4.7145 262.99 0.0047 0.000 113 120 0.18529 114 120 0.28213 115 120 0.34813 116 120 0.41529 117 120 -0.11882 118 120 -0.21910 4 Singlet-A 4.9469 250.63 0.2063 0.000 116 121 -0.11628 118 121 0.11456 119 122 0.65520 5 Singlet-A 4.9646 249.74 0.0063 0.000 112 120 0.10675 116 120 0.15555 116 121 -0.12913 117 120 -0.13522 118 120 0.62594 6 Singlet-A 5.0042 247.76 0.0416 0.000 112 121 -0.17906 113 121 0.14505 114 121 0.30941 115 121 0.30913 116 120 0.11013 116 121 0.26144 117 121 -0.14032 118 120 0.14701 118 121 -0.26343 119 122 0.21716 7 Singlet-A 5.0857 243.79 0.0104 0.000 112 120 0.20425 114 120 -0.11870 116 120 0.23356 117 120 0.60162 8 Singlet-A 5.1514 240.68 0.0226 0.000 109 120 0.18674 114 120 0.30739 115 120 0.16489 116 120 -0.27760 116 121 -0.26447 117 120 0.20937 118 121 -0.29998 119 123 -0.10083 9 Singlet-A 5.1848 239.13 0.0559 0.000 112 120 -0.21341 114 120 0.20062 114 121 0.11626 115 120 0.13809 116 120 -0.13329 116 121 0.11962 117 120 0.16752 117 121 -0.23375 118 121 0.42902 118 122 0.11209 119 123 0.16388 10 Singlet-A 5.2118 237.89 0.0088 0.000 112 120 0.41714 114 121 0.28042 116 121 -0.30837 117 120 -0.14868 117 121 -0.16530 118 120 -0.11352 118 121 0.15934 PT71435.900S 2022-03-19T13:07:53.000 -89.10404 -24.73328 -24.72924 -24.72880 -19.19366 -19.17826 -19.17628 -19.15359 -19.15300 -19.14164 -19.12865 -14.37750 -14.37649 -14.36738 -14.33294 -14.32719 -10.44992 -10.34716 -10.33716 -10.31055 -10.29619 -10.29407 -10.28514 -10.26838 -10.24462 -10.22974 -10.22492 -10.22315 -10.21978 -10.21887 -10.18374 -8.16516 -6.12822 -6.12744 -6.12611 -1.33747 -1.25108 -1.24644 -1.15944 -1.13690 -1.10308 -1.09640 -1.09435 -1.05057 -1.04705 -1.02645 -1.01358 -0.96354 -0.93756 -0.90885 -0.86095 -0.84356 -0.80928 -0.76817 -0.74864 -0.74228 -0.72779 -0.70869 -0.69888 -0.68033 -0.67712 -0.64308 -0.62631 -0.61593 -0.61550 -0.60469 -0.60279 -0.58728 -0.57905 -0.56769 -0.56056 -0.54330 -0.53073 -0.52760 -0.51927 -0.50821 -0.50460 -0.50141 -0.49806 -0.49485 -0.49112 -0.49090 -0.48305 -0.47830 -0.47783 -0.47557 -0.46714 -0.46207 -0.45298 -0.44732 -0.44439 -0.44134 -0.43475 -0.43256 -0.42971 -0.42181 -0.42032 -0.41094 -0.39204 -0.38022 -0.37646 -0.37467 -0.37107 -0.36718 -0.36497 -0.36079 -0.35237 -0.34293 -0.33697 -0.33245 -0.33069 -0.32401 -0.31645 -0.30977 -0.30604 -0.30448 -0.29683 -0.29150 -0.25047 -0.09108 -0.08096 -0.04866 -0.02734 -0.01013 -0.00207 -0.00128 0.00916 0.01548 0.01753 0.02287 0.02628 0.02857 0.03285 0.03506 0.03946 0.04247 0.04377 0.04790 0.04938 0.05251 0.05429 0.05560 0.06027 0.06434 0.06739 0.07042 0.07520 0.07725 0.08109 0.08299 0.08658 0.09040 0.09196 0.09787 0.10101 0.10247 0.10541 0.10979 0.11408 0.11560 0.11652 0.12010 0.12386 0.12569 0.12934 0.13018 0.13498 0.13546 0.13875 0.14508 0.14772 0.14985 0.15143 0.15216 0.15656 0.15694 0.15811 0.16085 0.16585 0.16834 0.17147 0.17402 0.17551 0.17644 0.18099 0.18305 0.18447 0.18717 0.19019 0.19360 0.19517 0.19725 0.20214 0.20313 0.20534 0.20862 0.21126 0.21615 0.21702 0.21823 0.22064 0.22455 0.22732 0.22858 0.23360 0.23465 0.23985 0.24040 0.24313 0.24385 0.24981 0.25286 0.25388 0.25846 0.25966 0.26096 0.26414 0.26580 0.27034 0.27242 0.27547 0.27673 0.27963 0.28110 0.28137 0.28771 0.29080 0.29201 0.29480 0.29677 0.29875 0.30243 0.30450 0.30832 0.31230 0.31544 0.31737 0.31842 0.32168 0.32303 0.32606 0.33142 0.33272 0.33424 0.33837 0.34088 0.34330 0.34593 0.34703 0.35040 0.35417 0.35474 0.35817 0.36380 0.36564 0.36670 0.37079 0.37263 0.37675 0.37844 0.38600 0.38714 0.39029 0.39604 0.39742 0.40080 0.40762 0.40984 0.41363 0.41852 0.42146 0.42580 0.42913 0.43330 0.43746 0.44095 0.44572 0.44937 0.45481 0.45608 0.45845 0.46484 0.47108 0.47260 0.48008 0.48530 0.48696 0.48831 0.49192 0.49901 0.50246 0.50789 0.51208 0.51471 0.51928 0.52567 0.52649 0.53082 0.54054 0.54379 0.54745 0.56524 0.56692 0.57462 0.58311 0.58658 0.58808 0.59352 0.60312 0.61152 0.61778 0.62027 0.62420 0.63631 0.63994 0.64293 0.65085 0.65614 0.65962 0.66293 0.66918 0.67130 0.67431 0.67966 0.68620 0.68941 0.69167 0.69909 0.70892 0.71679 0.71968 0.72425 0.72983 0.73299 0.73662 0.73973 0.74389 0.74959 0.75158 0.76443 0.76994 0.77038 0.77667 0.78360 0.79004 0.79529 0.80123 0.80602 0.81591 0.82352 0.82775 0.84332 0.85070 0.86210 0.86538 0.87745 0.88149 0.88587 0.89379 0.89867 0.91175 0.92076 0.92279 0.93503 0.93629 0.94547 0.94775 0.95347 0.95970 0.97127 0.97369 0.98162 0.98445 0.99158 1.00559 1.00659 1.01479 1.01963 1.02387 1.03004 1.03252 1.04044 1.04309 1.05351 1.05692 1.06539 1.07204 1.07896 1.08226 1.09368 1.09476 1.10257 1.11010 1.11299 1.11873 1.12649 1.13750 1.14490 1.15014 1.15722 1.16475 1.16560 1.17414 1.17544 1.17820 1.19326 1.20318 1.20520 1.21155 1.22243 1.22890 1.23621 1.24351 1.24767 1.25185 1.25686 1.26212 1.27410 1.28212 1.29189 1.29460 1.29946 1.30819 1.31875 1.32601 1.33615 1.34142 1.35234 1.35881 1.36494 1.36768 1.38402 1.39815 1.40018 1.41040 1.41516 1.42350 1.42644 1.43777 1.44473 1.44911 1.45726 1.46045 1.47538 1.48572 1.49148 1.49782 1.50386 1.50546 1.51529 1.52282 1.53177 1.53703 1.54082 1.54392 1.55183 1.55932 1.56384 1.56613 1.56935 1.57743 1.59068 1.59829 1.60601 1.61092 1.61428 1.62141 1.63181 1.63863 1.64677 1.64942 1.65675 1.66443 1.66793 1.67975 1.68614 1.69005 1.69579 1.70413 1.70582 1.71623 1.71967 1.72224 1.73153 1.73352 1.74424 1.75356 1.76425 1.76984 1.78766 1.79020 1.79290 1.80627 1.81210 1.81723 1.82209 1.82492 1.83249 1.83707 1.85109 1.87208 1.89004 1.89286 1.90703 1.91326 1.92145 1.92610 1.93531 1.94318 1.94852 1.96590 1.97897 1.98258 1.98853 2.00030 2.01047 2.02196 2.02778 2.04728 2.05190 2.05658 2.07308 2.07758 2.08552 2.09197 2.10214 2.10719 2.12414 2.12818 2.13094 2.13846 2.14548 2.15684 2.16593 2.17598 2.19849 2.20698 2.22315 2.23719 2.24865 2.27487 2.30023 2.32627 2.34755 2.36613 2.36937 2.38385 2.41556 2.43113 2.43711 2.44517 2.45004 2.45573 2.46299 2.47990 2.50334 2.50954 2.51691 2.52618 2.52738 2.52858 2.53998 2.54482 2.55685 2.55983 2.56704 2.57556 2.58192 2.59660 2.60977 2.62470 2.65777 2.66339 2.67470 2.67674 2.68765 2.70154 2.71137 2.72152 2.74283 2.75560 2.75930 2.76665 2.77416 2.78238 2.78786 2.79863 2.79947 2.80622 2.80916 2.81652 2.82175 2.83209 2.83424 2.84029 2.84493 2.85195 2.85363 2.87662 2.87865 2.88715 2.88965 2.89149 2.91057 2.91348 2.91725 2.94053 2.95112 2.95757 2.97107 2.98182 2.99223 3.00118 3.00957 3.01640 3.02612 3.02731 3.04512 3.05239 3.05618 3.06580 3.07514 3.09353 3.10459 3.11292 3.12296 3.13584 3.15390 3.17590 3.20481 3.21987 3.22301 3.23546 3.23870 3.26289 3.29062 3.30067 3.33566 3.34412 3.35650 3.36956 3.38131 3.41142 3.43296 3.45968 3.47224 3.49423 3.51600 3.53135 3.54249 3.56965 3.58362 3.59076 3.59709 3.62917 3.68652 3.69930 3.70202 3.72868 3.73332 3.74068 3.75851 3.76470 3.77987 3.78721 3.79422 3.79651 3.79800 3.81677 3.85197 3.88824 3.89294 3.89567 3.93009 3.93402 3.94986 3.96653 3.97554 3.98461 4.00009 4.00533 4.02605 4.03918 4.05981 4.07590 4.07856 4.10140 4.11990 4.16546 4.18546 4.19910 4.21490 4.28599 4.35827 4.40513 4.43213 4.57209 4.60638 4.66805 4.70175 4.74716 4.92859 4.94740 4.95972 5.01309 5.01946 5.03910 5.04974 5.05292 5.07920 5.10323 5.13136 5.15417 5.16881 5.17966 5.19455 5.21515 5.26881 5.28003 5.30902 5.36208 5.37830 5.39961 5.60624 5.76173 5.81453 5.82925 5.84218 6.31405 6.36767 6.39526 6.41262 6.41793 6.49706 6.51545 6.74215 6.77703 8.19295 17.40137 17.44568 17.52760 23.52346 23.65560 23.73949 23.82537 23.83648 23.89528 23.90230 23.92181 23.92388 23.93131 23.93188 23.96780 24.02861 24.10451 24.10771 35.52203 35.59050 35.66093 35.68804 35.72945 49.86517 49.88141 49.92674 49.94652 49.97481 49.99287 50.01280 66.75162 66.77087 66.83140 189.30755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.471059 -0.036725 -0.133654 -0.049528 -0.195353 -0.159520 -0.060695 -0.317428 -0.389695 -0.208743 -0.210772 0.465153 -0.341486 -0.302162 -0.104152 -0.171389 -0.920429 0.451021 -0.270088 -0.009224 -0.448879 -0.219449 0.759435 0.229416 -0.262289 0.218780 0.353392 -0.503206 -0.238082 -0.252638 -0.261277 0.204504 0.206284 0.380947 0.177500 0.189798 0.189859 0.192829 0.187562 0.184857 0.182532 0.187488 0.194259 0.191766 0.448423 -0.00000 -3.5068 5.2991 -4.2448 7.6417 -168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247 9.9728 5.4860 -15.4588 10.6937 -32.0804 4.5247 -44.2888 85.9350 -45.8193 16.2804 5.9239 -23.2352 -65.7533 10.4507 -20.3933 -16.6528 -9762.8611 -3049.0655 -1945.4560 -640.8661 -839.9039 113.9889 9.8446 -128.1083 59.8770 -2310.9110 -2111.6129 -853.6506 -3.7816 -58.3410 -25.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2022-03-19T00:00:00.000 0 Electronic spectrum flupyrsulfuron_methyl_Na CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2078.6369367 RMSD=4.040e-09 PG=C01 [X(C15H14F3N5O7S1)] 0 -2.0178798529 1.5086895785 0.3310414393 0 1.8183887829 -1.9685845909 0.3027232205 0 1.3092315734 -3.4982569684 -1.1576290263 0 1.6381921039 -1.4430890227 -1.7942012003 0 -2.0661752639 2.3218570096 -0.8839415926 0 -3.0536180371 1.6529914851 1.3482964307 0 -4.641241673 0.4004669045 -0.7634194577 0 -5.2070186455 -1.3563926274 0.5378946582 0 -0.7426482386 0.615076858 2.936067594 0 5.6365835629 0.1722991464 0.6529260754 0 2.5781310613 2.3694458066 -2.1196785367 0 -0.6170975681 -0.6306120165 -0.315311701 0 -0.5094226756 1.8428457667 0.9940356609 0 1.3488828322 0.9848307965 2.1439379705 0 3.4988678489 0.6017695309 1.4292104931 0 1.9599516868 1.7433713367 0.0161128319 0 -1.8672115889 -0.2685453968 -0.1344433153 0 -2.9613100334 -1.1331327069 -0.2424441549 0 -0.365966774 -1.9037308641 -0.6134214791 0 -2.6732898199 -2.4702666343 -0.5133123418 0 -1.354776901 -2.8720636002 -0.7092170971 0 -4.3912105982 -0.7178917213 -0.093413396 0 1.1034939685 -2.2115571456 -0.8186514653 0 -0.0233211688 1.1018901389 2.0761402898 0 2.3095706919 1.1211274196 1.1380437013 0 4.4105762226 0.6785099805 0.4535339675 0 2.8838719017 1.7883460425 -0.952452205 0 4.1563933307 1.2585855695 -0.7881232467 0 -5.9736630074 0.9647680375 -0.628495307 0 5.9337464125 -0.4571069538 1.9210529107 0 1.2341999391 2.8789593552 -2.302666589 0 -3.4835528655 -3.1849241335 -0.5850772073 0 -1.1123522025 -3.9022826079 -0.9293260537 0 1.6639784395 0.4733219607 2.9610803683 0 4.901486208 1.2965217559 -1.5686464476 0 -5.9517827492 1.8831785856 -1.2087940151 0 -6.710615473 0.2695018601 -1.0300011901 0 -6.1764777759 1.1735993707 0.4218746658 0 6.9689793271 -0.7803698328 1.8353617073 0 5.2823022689 -1.3162982029 2.0845240299 0 5.8284784387 0.2569685809 2.7385370277 0 1.2299857263 3.3006349146 -3.3052455834 0 0.50756965 2.0694684508 -2.2318399404 0 1.0123350287 3.6532734767 -1.5676046914 0 0.2160657876 2.0356706824 0.2744480111 Gaussian 16 19-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C15H14F3N5O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0179,1.5087,.331;1.8184,-1.9686,.3027;1.3092,-3.4983,-1.1576;1.6382,-1.4431,-1.7942;-2.0662,2.3219,-.8839;-3.0536,1.653,1.3483;-4.6412,.4005,-.7634;-5.207,-1.3564,.5379;-.7426,.6151,2.9361;5.6366,.1723,.6529;2.5781,2.3694,-2.1197;-.6171,-.6306,-.3153;-.5094,1.8428,.994;1.3489,.9848,2.1439;3.4989,.6018,1.4292;1.96,1.7434,.0161;-1.8672,-.2685,-.1344;-2.9613,-1.1331,-.2424;-.366,-1.9037,-.6134;-2.6733,-2.4703,-.5133;-1.3548,-2.8721,-.7092;-4.3912,-.7179,-.0934;1.1035,-2.2116,-.8187;-.0233,1.1019,2.0761;2.3096,1.1211,1.138;4.4106,.6785,.4535;2.8839,1.7883,-.9525;4.1564,1.2586,-.7881;-5.9737,.9648,-.6285;5.9337,-.4571,1.9211;1.2342,2.879,-2.3027;-3.4836,-3.1849,-.5851;-1.1124,-3.9023,-.9293;1.664,.4733,2.9611;4.9015,1.2965,-1.5686;-5.9518,1.8832,-1.2088;-6.7106,.2695,-1.03;-6.1765,1.1736,.4219;6.969,-.7804,1.8354;5.2823,-1.3163,2.0845;5.8285,.257,2.7385;1.23,3.3006,-3.3052;.5076,2.0695,-2.2318;1.0123,3.6533,-1.5676;.2161,2.0357,.2744; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flupyrsulfuron_methyl_Na CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 19 19 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1343 A 1343 1966 1529 119 119 3688.9656631156 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573848987 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.177760 0.000000 6.193168 2.175263 0.000000 5.157181 2.169264 2.176501 0.000000 1.462791 5.908122 6.733647 5.359639 0.000000 1.458898 6.159991 7.200658 6.440038 2.530872 0.000000 3.050906 6.962463 7.124857 6.625141 3.215157 2.923818 0.000000 4.292096 7.055950 7.065685 7.232088 5.041432 3.788176 2.258335 0.000000 3.034950 4.490960 6.155329 5.681539 4.388313 2.989794 5.378782 5.437695 0.000000 7.776912 4.391428 5.956263 4.958331 8.143406 8.842827 10.377465 10.951431 6.789947 0.000000 5.279228 5.026305 6.079933 3.940158 4.806131 6.652575 7.604976 9.030677 6.298091 4.676422 0.000000 2.637532 2.846705 3.555788 2.816658 3.337700 3.730827 4.178236 4.724626 3.484103 6.378925 4.739786 0.000000 1.681269 4.519250 6.038588 4.814964 2.485906 2.575748 4.716040 5.701807 2.309394 6.378125 4.416504 2.800710 0.000000 3.859548 3.511861 5.567764 4.635454 4.755872 4.523439 6.683996 7.144267 2.266868 4.611692 4.648294 3.538735 2.347715 0.000000 5.697630 3.271040 5.319442 4.246639 6.267302 6.636768 8.432647 8.967793 4.501250 2.314496 4.070264 4.637164 4.218535 2.297827 0.000000 3.997174 3.725695 5.410709 3.678899 4.165866 5.188330 6.781358 7.825999 4.135605 4.048632 2.309918 3.519492 2.657826 2.340177 2.380832 0.000000 1.843351 4.082266 4.644108 4.052432 2.703982 2.701552 2.922059 3.576278 3.387251 7.557859 5.537258 1.313998 2.752277 4.135848 5.656613 4.326391 0.000000 2.863245 4.882695 4.966780 4.864097 3.626257 3.209589 2.333562 2.387882 4.252250 8.742403 6.817439 2.398576 4.049331 5.362681 6.894796 5.706132 1.398652 0.000000 3.907101 2.369586 2.375913 2.371304 4.562837 4.870532 4.858992 5.006085 4.368656 6.476430 5.403384 1.331453 4.079379 4.345978 5.038534 4.371220 2.270900 2.732627 0.000000 4.120023 4.592687 4.163218 4.613529 4.844626 4.539988 3.489484 2.960664 5.014473 8.797571 7.319880 2.766127 5.055429 5.930982 7.162844 6.285059 2.375054 1.394364 2.377966 0.000000 4.551136 3.450982 2.773109 3.489559 5.245324 5.253146 4.638237 4.323461 5.081629 7.746141 6.703028 2.392371 5.083902 5.506896 6.340210 5.728505 2.715007 2.413028 1.387296 1.392227 0.000000 3.281848 6.346675 6.431021 6.306527 3.907787 3.080384 1.327460 1.213168 4.926111 10.094856 7.887276 3.781638 4.775793 6.391688 8.143293 6.812274 2.564014 1.496413 4.228382 2.489656 3.773539 0.000000 4.990491 1.351884 1.346414 1.352088 5.531990 6.075523 6.310920 6.511075 5.049358 5.328904 4.985260 2.390225 4.724989 4.365094 4.324986 4.131805 3.615042 4.244720 1.515319 3.797928 2.547811 5.740103 0.000000 2.681253 3.995587 5.778781 4.921086 3.797849 3.164833 5.466286 5.939703 1.222249 5.909670 5.096974 3.012171 1.398664 1.378856 3.615861 2.930628 3.188213 4.359236 4.047827 5.146640 5.032226 5.205481 4.541857 0.000000 4.419082 3.238108 5.254475 3.952723 4.967628 5.393596 7.242148 7.937090 3.578410 3.493512 3.499025 3.707590 2.913475 1.397613 1.330014 1.329718 4.582131 5.896577 4.401806 6.360345 5.725853 7.056837 4.048464 2.514514 0.000000 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8.343911 4.673299 6.333484 5.764292 8.921288 9.249502 10.944049 11.262259 6.837695 1.446583 5.964651 6.924232 6.903881 4.811428 2.700326 4.925642 8.069422 9.179311 6.942814 9.168425 8.116213 10.522871 5.823694 6.159641 4.029712 2.400684 4.754033 3.666363 12.260030 0.000000 4.403417 5.534258 6.479632 4.370566 3.635329 5.763498 6.559956 8.215613 6.039655 5.953362 1.448875 4.437789 3.870658 4.834580 4.923537 2.681979 4.922066 6.159846 5.318666 6.861813 6.505086 7.033021 5.304031 4.890121 4.010596 4.746365 2.394563 3.668606 7.643315 7.145270 0.000000 5.001748 5.511647 4.837021 5.543306 5.694113 5.227639 3.771880 2.752259 5.860975 9.796963 8.363614 3.848876 6.051241 6.941672 8.194547 7.367582 3.364654 2.144757 3.370698 1.082780 2.155221 2.674290 4.694997 6.118174 7.421018 8.849978 8.087798 8.840519 4.839678 10.119644 7.872610 0.000000 5.629132 3.721072 2.465649 3.789609 6.296964 6.310083 5.567247 5.039899 5.956886 8.040763 7.373682 3.365430 6.088460 6.275867 6.863857 6.496639 3.795484 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7.860397 8.168169 7.501154 7.298834 1.786371 1.790094 0.000000 2.295958 4.313038 5.819812 4.289933 2.575343 3.462719 5.229197 6.401980 3.165666 5.744337 3.379734 2.855003 1.039866 2.425393 3.763820 1.786985 3.133153 4.517102 4.079946 5.410399 5.246046 5.380002 4.474521 2.043367 2.442325 4.412241 2.946802 4.154407 6.346249 6.451133 2.896421 6.456049 6.202665 3.428612 5.088861 6.345519 7.266351 6.452094 7.481202 6.338677 6.382374 3.929679 2.523410 2.577565 0.000000 C15H14F3N5O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.2500095999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;2;3;4;12;13;14;15;16;5;6;7;8;9;10;11;1;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0F0F0F0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9731,-1.4855,.211;-1.6873,2.1693,.4414;-1.0367,3.8316,-.8016;-1.4325,1.8863,-1.6941;2.0405,-2.1509,-1.0899;2.951,-1.8036,1.2459;4.6955,-.3965,-.6317;5.2816,1.1619,.8941;.619,-.8394,2.8492;-5.6156,.2076,.3718;-2.5365,-1.8058,-2.5151;.7083,.7864,-.231;.4205,-1.8151,.7655;-1.4476,-1.0016,1.9318;-3.5403,-.4233,1.1793;-1.9918,-1.4701,-.2955;1.9297,.3397,-.043;3.0677,1.1518,-.0004;.5327,2.0973,-.3839;2.857,2.5249,-.1202;1.57,3.0164,-.3211;4.4674,.6466,.1571;-.9089,2.5047,-.6117;-.0809,-1.1824,1.9077;-2.3646,-.967,.8776;-4.407,-.3359,.1643;-2.8696,-1.3513,-1.3001;-4.1218,-.7779,-1.1265;5.9916,-1.0426,-.5102;-5.9426,.6977,1.693;-1.2112,-2.3607,-2.7018;3.7029,3.1991,-.0715;1.3877,4.0768,-.4255;-1.7766,-.5742,2.7907;-4.8297,-.6838,-1.9363;5.9537,-1.8836,-1.1972;6.7792,-.3449,-.794;6.1338,-1.3845,.515;-6.956,1.0832,1.6037;-5.2595,1.4958,1.9857;-5.9107,-.1125,2.4222;-1.1792,-2.6607,-3.7468;-.451,-1.605,-2.5038;-1.0618,-3.2271,-2.0567;-.2782,-1.8829,-.0017; 0.2422732 0.0983610 0.0874202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1343 RedAO= T EigKep= 1.05D-06 NBF= 1343 NBsUse= 1341 1.00D-06 EigRej= 5.45D-07 NBFU= 1341 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= 1486 1486 1486 1486 1486 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2078.64122987004 -2078.72148280819 -0.080252938151 -2078.79817926042 -0.076696452223 -2078.80361993354 -0.005440673123 -2078.80388682197 -0.000266888434 -2078.80390865949 -0.000021837519 -2078.80391152147 -0.000002861974 -2078.80391177773 -0.000000256267 -2078.80391180816 -0.000000030430 -2078.80391181038 -0.000000002216 -2078.80391181051 -0.000000000130 -2078.80391181077 -0.000000000262 -2078.80391181 12 2.071404205565e+03 -1.226821692758e+04 4.429082654825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242006953 LenY= 4239667583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.15868 1.15899 1.16208 1.17051 1.17426 1.17883 1.18161 1.18465 1.18891 1.19109 1.19301 1.20051 1.20208 1.20669 1.21238 1.21488 1.22068 1.22254 1.22372 1.22624 1.22880 1.23201 1.23555 1.23958 1.24209 1.24598 1.24630 1.25151 1.25579 1.25953 1.26608 1.26648 1.27037 1.27299 1.27681 1.28369 1.28610 1.28922 1.29535 1.29627 1.29983 1.30589 1.31340 1.32029 1.32307 1.32502 1.33025 1.33331 1.33782 1.34011 1.34360 1.35243 1.35473 1.35562 1.36198 1.36291 1.36724 1.37192 1.37785 1.38366 1.38383 1.38782 1.39311 1.39528 1.39951 1.40298 1.40717 1.41123 1.41834 1.42071 1.42896 1.43258 1.43756 1.44736 1.45021 1.45557 1.45795 1.46076 1.46364 1.47332 1.47660 1.47987 1.48312 1.48736 1.49317 1.49827 1.49955 1.50488 1.50812 1.51617 1.52038 1.52645 1.53217 1.53571 1.53808 1.54692 1.55151 1.55470 1.56003 1.56338 1.57215 1.57976 1.58285 1.59079 1.59591 1.59717 1.60371 1.61402 1.61851 1.62917 1.63376 1.63733 1.63875 1.65356 1.65719 1.66886 1.67283 1.67801 1.68450 1.68718 1.69511 1.69823 1.70431 1.70797 1.71918 1.72387 1.73486 1.73684 1.74230 1.75295 1.75463 1.76486 1.76994 1.77522 1.78541 1.79477 1.79915 1.80087 1.80762 1.81844 1.82242 1.82355 1.82895 1.83231 1.84462 1.85223 1.85556 1.86187 1.87085 1.87540 1.88730 1.89099 1.89934 1.91203 1.92526 1.93065 1.93478 1.93787 1.94233 1.94281 1.94616 1.95521 1.96815 1.96887 1.97717 1.97991 1.98593 1.98953 1.99313 1.99896 2.00486 2.01635 2.02127 2.02421 2.03312 2.03645 2.04519 2.05216 2.06157 2.06340 2.07084 2.08135 2.08424 2.09470 2.09583 2.10802 2.10904 2.12061 2.12616 2.13385 2.13680 2.14208 2.15108 2.16162 2.16544 2.16969 2.17922 2.19135 2.19245 2.19921 2.20713 2.21386 2.21814 2.22364 2.23156 2.23670 2.24179 2.25147 2.25765 2.26101 2.26720 2.27062 2.28494 2.29138 2.30018 2.30793 2.31727 2.31882 2.33864 2.34241 2.36027 2.38280 2.39121 2.40857 2.41444 2.41865 2.42224 2.43006 2.44923 2.46024 2.47683 2.48258 2.49585 2.50279 2.50897 2.51821 2.52590 2.53574 2.54222 2.54724 2.56343 2.58785 2.59019 2.60718 2.62221 2.62616 2.63906 2.64478 2.65192 2.66623 2.68047 2.68770 2.69886 2.72068 2.72422 2.73367 2.74035 2.75047 2.75534 2.76908 2.77049 2.78166 2.79314 2.79614 2.80931 2.81565 2.82192 2.82339 2.83130 2.84175 2.85630 2.86323 2.87658 2.88411 2.88872 2.89440 2.89999 2.90190 2.90618 2.91071 2.91790 2.92217 2.92599 2.93236 2.93473 2.93746 2.94767 2.95869 2.96316 2.97426 2.97650 2.97884 2.98192 2.99597 3.00226 3.00594 3.01310 3.01595 3.02913 3.03768 3.03902 3.04231 3.04961 3.05833 3.06046 3.06389 3.07078 3.07830 3.08360 3.09199 3.09871 3.10187 3.11203 3.11517 3.12458 3.12843 3.13062 3.15068 3.15968 3.16987 3.18230 3.18416 3.19277 3.19668 3.20335 3.21151 3.22470 3.24668 3.25290 3.25873 3.26276 3.27182 3.27835 3.28989 3.29824 3.30137 3.30903 3.31200 3.31487 3.32803 3.33282 3.33468 3.34420 3.34871 3.34912 3.35652 3.36794 3.37203 3.38108 3.38958 3.39788 3.40790 3.41799 3.42267 3.43511 3.43822 3.44548 3.45232 3.46518 3.48708 3.49281 3.49441 3.49692 3.50403 3.51611 3.51901 3.52709 3.53255 3.53709 3.54172 3.54609 3.55216 3.55373 3.55900 3.56386 3.57248 3.57764 3.58030 3.58589 3.59405 3.59586 3.60602 3.61263 3.61450 3.61919 3.62489 3.63404 3.64017 3.64324 3.65543 3.65881 3.66523 3.67187 3.67501 3.67724 3.68151 3.69827 3.70603 3.70798 3.71213 3.71684 3.72105 3.72554 3.73776 3.74906 3.76861 3.78066 3.78446 3.78941 3.79980 3.80997 3.81298 3.82230 3.83369 3.83897 3.84666 3.85151 3.85574 3.87297 3.87898 3.88587 3.90237 3.92148 3.92410 3.93101 3.94439 3.95202 3.95664 3.96613 3.96731 3.97225 3.99208 3.99730 4.00909 4.01475 4.03725 4.04660 4.07115 4.09072 4.10229 4.10857 4.12125 4.13414 4.15765 4.16078 4.16658 4.18082 4.18540 4.19211 4.20780 4.22554 4.22994 4.23369 4.23563 4.24991 4.25186 4.25542 4.26480 4.26650 4.27228 4.28034 4.28641 4.28810 4.29467 4.30525 4.30958 4.31594 4.32961 4.34403 4.35197 4.35662 4.36687 4.36930 4.37456 4.38645 4.39928 4.40580 4.40938 4.42054 4.42435 4.43143 4.43464 4.45638 4.46543 4.46948 4.48024 4.48149 4.49270 4.50063 4.50495 4.51347 4.52137 4.52859 4.53777 4.55290 4.55873 4.56200 4.56975 4.57223 4.57657 4.59324 4.59781 4.60521 4.62925 4.65133 4.65412 4.67151 4.67823 4.68846 4.69097 4.70039 4.70848 4.71479 4.71977 4.72636 4.74197 4.74341 4.74827 4.75648 4.76457 4.77638 4.78725 4.80550 4.81899 4.82610 4.83449 4.85944 4.88346 4.89485 4.90730 4.92813 4.93353 4.95170 4.96573 4.96958 4.98621 4.99991 5.01262 5.01821 5.02913 5.03283 5.04802 5.04926 5.05670 5.06641 5.07956 5.09377 5.09652 5.10543 5.11033 5.12466 5.13405 5.13851 5.15900 5.17083 5.18781 5.19435 5.19587 5.19937 5.21321 5.22526 5.22686 5.23406 5.24764 5.25874 5.26409 5.27197 5.28146 5.29213 5.30929 5.33233 5.34879 5.36046 5.37139 5.38188 5.38468 5.40077 5.41445 5.42395 5.42574 5.43911 5.45470 5.47558 5.49154 5.50997 5.52691 5.55130 5.55515 5.56779 5.57612 5.60598 5.61713 5.62987 5.63177 5.64821 5.66259 5.66973 5.67507 5.67865 5.68519 5.70152 5.71874 5.72679 5.73406 5.75402 5.75779 5.76498 5.79767 5.81552 5.82613 5.84584 5.85136 5.85263 5.85995 5.86876 5.87321 5.90663 5.91734 5.93652 5.94201 5.95792 5.97362 5.98361 6.00180 6.04607 6.07852 6.10444 6.12713 6.13752 6.18369 6.26208 6.29789 6.30995 6.33195 6.35662 6.38177 6.38275 6.40978 6.45631 6.49191 6.49803 6.52307 6.52842 6.54385 6.55907 6.57295 6.58009 6.58592 6.59112 6.59659 6.60014 6.62046 6.62975 6.64636 6.65455 6.65976 6.72682 6.73000 6.74009 6.77151 6.79756 6.83157 6.83537 6.85340 6.87329 6.88184 6.89617 6.90470 6.94377 6.94842 6.97618 7.01187 7.04905 7.05983 7.09166 7.14259 7.15405 7.18020 7.18816 7.20471 7.21851 7.26579 7.27081 7.27544 7.28137 7.28588 7.31423 7.32363 7.32788 7.33082 7.34632 7.35122 7.35950 7.36806 7.37402 7.38232 7.39134 7.40078 7.40683 7.41722 7.43296 7.45353 7.46263 7.47830 7.48249 7.50656 7.52279 7.53910 7.56989 7.57149 7.58942 7.59483 7.63092 7.66005 7.66653 7.67471 7.68508 7.69244 7.70733 7.75988 7.85619 7.88748 7.89388 7.90645 7.93196 7.93863 7.94508 7.94899 7.94996 7.95721 7.97543 8.00871 8.01979 8.03625 8.08964 8.10259 8.11459 8.13970 8.15251 8.15491 8.17281 8.19081 8.25650 8.28857 8.31129 8.35756 8.36007 8.41876 8.47532 8.54527 8.61049 8.61837 8.81662 8.99725 9.10514 9.14074 9.14939 10.33659 10.34479 10.40571 10.46220 10.46258 10.47836 10.56642 10.57827 10.60478 10.66563 10.67537 10.71859 10.72768 10.73681 10.76386 10.95070 10.97158 11.10653 11.17104 11.18223 11.29361 11.46042 11.51647 11.54162 11.71319 14.34389 14.34685 14.37377 14.37756 14.39801 14.41120 14.41823 14.42179 14.42883 14.43462 14.43877 14.45971 14.46140 14.48061 14.48515 14.48813 14.49757 14.52119 14.52804 14.53478 14.54038 14.64785 14.67068 14.67636 14.76198 14.77824 14.84750 14.91813 15.00758 15.02609 15.07650 15.07775 15.09713 15.10808 15.19629 17.95092 18.04420 18.17320 19.28391 19.31300 19.31984 19.34654 19.35713 19.37101 19.38259 19.39955 19.41692 19.44810 19.47222 19.48419 19.63363 19.86028 19.86905 24.26406 24.30144 24.30311 24.30515 24.43274 24.62447 24.92923 25.09628 25.14558 25.20707 25.23032 25.23813 25.39661 25.60269 25.66761 35.92691 36.14585 36.32193 36.36158 36.41296 50.05287 50.18118 50.21912 50.26504 50.27497 50.45961 50.47053 66.99688 67.04022 67.05990 190.17990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O O O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.486167 -0.448007 -0.550995 -0.432785 -0.485567 -0.546543 -0.507622 -0.789281 -0.853362 -0.674042 -0.721366 -1.116721 -0.484756 -1.001450 -1.065338 -0.944659 -0.324612 0.920728 0.453365 -0.103128 -0.574601 0.929249 2.035281 1.526695 1.394000 0.894921 0.889284 -0.378778 -0.080736 -0.108704 -0.194174 0.175987 0.173340 0.283609 0.166554 0.169664 0.172311 0.179716 0.161869 0.183006 0.179293 0.163531 0.228089 0.193293 0.427275 -0.00000 -3.7210 4.9719 -4.4030 7.6126 -167.0252 -171.5740 -191.9734 9.9931 -31.2436 4.5481 9.8323 5.2836 -15.1159 9.9931 -31.2436 4.5481 -54.4232 82.8514 -47.3564 15.7216 2.8385 -26.1232 -64.1098 8.8150 -20.5031 -16.7462 -9743.9525 -3030.3765 -1936.4290 -641.0003 -817.0749 105.0913 7.9090 -119.0442 59.0021 -2301.3200 -2101.2764 -847.0752 -4.4881 -55.5196 -25.5757 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