Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF209 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.955,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1623,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211537/Gau-9683.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211537/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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=41/1,2,3 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 9Agua-solo CONF209 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 20 26 17 13 7 15 13 15 17 8 11 10 12 18 25 25 14 24 16 19 18 20 21 23 24 27 26 27 0.9866 0.9739 1.8012 1.8044 1.7226 1.8921 1.7874 0.9808 0.9924 1.6832 0.9621 0.9619 0.9782 0.9788 0.9622 1.7669 1.8198 1.8203 0.9619 1.7663 0.9778 1.8421 0.9831 0.9756 0.961 0.9624 0.9807 1.7797 0.9822 0.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 20 1 4 4 8 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 16 16 20 23 23 24 10 10 10 11 11 26 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 26 20 26 26 13 8 11 11 12 18 18 5 14 24 14 24 24 5 16 16 6 18 18 20 21 21 24 27 27 11 26 27 26 27 27 106.711 141.4453 97.8108 102.1038 94.5057 104.9568 158.6934 103.0165 100.2983 104.4501 104.2867 97.7664 104.8149 93.5628 126.1011 97.4892 106.2825 107.3414 121.7514 101.4849 103.7952 100.0657 105.5355 98.5948 104.5798 93.9288 104.9735 104.3628 104.2058 100.9649 94.7391 161.1526 93.7053 99.4398 98.3885 91.8989 102.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 7 13 9 7 15 9 1 13 1 22 1 7 13 9 7 15 9 1 13 1 22 2 4 5 10 11 16 18 20 24 26 27 2 4 5 10 11 16 18 20 24 26 27 17 15 15 25 25 19 17 19 22 25 25 17 15 15 25 25 19 17 19 22 25 25 10 1 1 2 5 3 4 4 6 4 3 10 1 1 2 5 3 4 4 6 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7951 172.3813 170.7093 172.9102 171.4339 173.0761 166.318 172.7282 182.9717 171.756 179.7372 178.6475 176.9577 183.1058 177.699 176.509 180.5959 176.3734 188.307 189.936 187.3757 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 3 3 20 20 26 26 2 20 26 2 2 3 3 26 26 2 2 2 3 3 3 20 20 20 1 1 1 8 8 11 11 4 4 4 8 8 8 10 10 12 12 12 12 12 18 18 18 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 3 3 3 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 13 13 13 15 15 15 15 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 6 18 6 18 6 18 13 13 13 16 21 16 21 16 21 10 11 27 10 11 27 10 11 27 5 14 24 5 16 5 16 10 26 27 10 26 27 2 6 2 6 11 26 27 11 26 27 4 16 4 16 4 16 23 27 23 27 23 27 20 21 20 21 10 11 26 10 11 26 -151.5492 101.5109 -6.3335 -113.2735 113.0487 6.1087 -142.1171 63.798 -42.5622 -173.4079 -69.3336 -35.4612 68.6131 61.0265 165.1008 -11.013 -177.8283 88.6981 -118.0514 75.1333 -18.3404 138.514 -28.3013 -121.775 -36.5221 -149.6685 71.5008 -145.1514 -42.8954 -38.2178 64.0382 -158.5818 -27.1838 75.8777 -52.6263 78.7718 -178.1667 -7.5882 -115.0852 -114.0571 138.4459 -113.3294 121.076 17.853 140.9094 15.3148 -87.9082 81.4907 -24.1168 -149.9112 104.4813 -15.9912 -121.5987 -129.2495 -28.5027 -34.36 66.3868 89.4891 -169.7641 -75.7201 179.0477 27.1391 -78.0931 -139.746 26.1043 124.2638 115.5874 -78.5623 19.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 594.8834943016 27 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=141 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= 306 RedAO= T EigKep= 1.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00114 0.00250 0.00280 0.00314 0.00353 0.00405 0.00436 0.00540 0.00689 0.00803 0.00927 0.01044 0.01070 0.01234 0.01505 0.01619 0.02042 0.02173 0.02344 0.02825 0.03485 0.03509 0.03968 0.04225 0.04362 0.04414 0.04531 0.04677 0.04775 0.04886 0.05188 0.05264 0.05536 0.05685 0.05808 0.06021 0.06125 0.06268 0.06313 0.06564 0.06613 0.06813 0.06966 0.07027 0.07241 0.07392 0.07547 0.08202 0.08216 0.08342 0.08558 0.08925 0.09163 0.10167 0.10278 0.12484 0.40902 0.44680 0.45126 0.47206 0.48322 0.48767 0.49273 0.49646 0.50327 0.50745 0.50807 0.51386 0.55005 0.55022 0.55065 0.55108 0.55189 0.55761 -1.06572208e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 1.85785 1.84624 3.37620 3.44494 3.37662 3.54337 3.43284 1.85514 1.87121 3.29849 1.82364 1.82386 1.85743 1.85752 1.82397 3.39521 3.43256 3.42249 1.82338 3.37555 1.85160 3.49719 1.85937 1.85407 1.82368 1.82373 1.85717 3.42200 1.85852 1.85909 1.87321 2.40204 1.71786 1.83485 1.64999 1.83998 2.74224 1.90632 1.73088 1.83534 1.83492 1.73353 1.93113 1.63311 2.21472 1.67800 1.85554 1.90019 2.11523 1.80008 1.81912 1.74871 1.95477 1.72236 1.83906 1.62803 1.93844 1.83594 1.83519 1.90922 1.64580 2.71935 1.63511 1.76941 1.74370 1.65727 1.79909 2.95795 3.03924 2.99738 2.96807 2.98964 2.98614 2.98939 2.88743 2.97113 3.19969 2.95592 3.12853 3.16049 3.09328 3.12282 3.07969 3.07762 3.11153 3.12232 3.24474 3.31901 3.20740 -2.54595 1.83301 0.03325 -1.87098 2.07250 0.16827 -2.58471 1.03899 -0.83420 -3.10105 -1.17560 -0.63872 1.28673 1.05941 2.98486 -0.21612 -3.03387 1.55897 -2.09575 1.36968 -0.32066 2.32559 -0.49217 -2.18251 -0.52118 -2.50215 1.38877 -2.61031 -0.81365 -0.70821 1.08845 -2.62219 -0.43848 1.36978 -0.65844 1.52526 -2.94967 -0.22310 -2.22419 -2.12462 2.15747 -1.95071 2.27857 0.47362 2.35942 0.30551 -1.49944 1.41866 -0.43832 -2.60750 1.81871 -0.25594 -2.11292 -2.52489 -0.61099 -0.87549 1.03842 1.32382 -3.04546 -1.37915 3.04476 0.44682 -1.41246 -2.30339 0.56068 2.31268 2.12327 -1.29585 0.45614 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00038 -0.00008 -0.00012 -0.00051 0.00012 -0.00001 -0.00010 0.00075 0.00000 -0.00001 0.00006 0.00006 0.00000 0.00029 -0.00081 -0.00083 -0.00000 0.00045 0.00000 -0.00021 -0.00002 0.00003 -0.00000 -0.00000 -0.00003 0.00004 0.00002 -0.00000 0.00007 0.00011 0.00004 0.00017 -0.00030 -0.00034 0.00003 -0.00031 -0.00047 -0.00002 -0.00005 -0.00023 -0.00029 0.00033 0.00024 0.00030 0.00006 -0.00008 -0.00066 0.00008 -0.00005 0.00042 -0.00025 0.00004 -0.00003 -0.00019 -0.00030 -0.00002 -0.00003 0.00025 -0.00015 -0.00045 0.00015 0.00027 -0.00005 0.00015 0.00005 -0.00010 -0.00009 -0.00062 0.00032 0.00039 -0.00033 -0.00003 0.00045 -0.00012 0.00026 0.00000 -0.00009 -0.00022 -0.00003 0.00010 -0.00018 0.00006 -0.00002 0.00005 0.00025 -0.00026 -0.00021 -0.00034 -0.00024 0.00056 0.00066 -0.00002 0.00008 -0.00002 -0.00049 -0.00007 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0.00003 0.00011 -0.00004 0.00012 0.00008 0.00060 0.00057 -0.00019 -0.00023 -0.00018 0.00009 0.00020 0.00047 -0.00043 -0.00016 -0.00013 0.00006 0.00007 0.00026 -0.00027 -0.00069 -0.00059 -0.00016 -0.00059 -0.00048 1.85787 1.84625 3.37583 3.44483 3.37637 3.54293 3.43299 1.85513 1.87113 3.29907 1.82364 1.82386 1.85749 1.85758 1.82397 3.39546 3.43180 3.42165 1.82337 3.37580 1.85160 3.49705 1.85935 1.85411 1.82368 1.82374 1.85716 3.42206 1.85853 1.85908 1.87323 2.40217 1.71788 1.83514 1.64968 1.83954 2.74221 1.90593 1.73047 1.83533 1.83491 1.73336 1.93078 1.63339 2.21506 1.67831 1.85565 1.90014 2.11445 1.80023 1.81909 1.74903 1.95448 1.72242 1.83904 1.62785 1.93811 1.83591 1.83511 1.90961 1.64562 2.71862 1.63534 1.76974 1.74376 1.65750 1.79917 2.95785 3.03916 2.99690 2.96819 2.98981 2.98590 2.98935 2.88785 2.97118 3.19997 2.95601 3.12848 3.16027 3.09314 3.12282 3.07955 3.07763 3.11158 3.12223 3.24510 3.31882 3.20742 -2.54617 1.83287 0.03413 -1.87001 2.07261 0.16847 -2.58479 1.03833 -0.83436 -3.10174 -1.17663 -0.63858 1.28653 1.05923 2.98434 -0.21636 -3.03343 1.55908 -2.09598 1.37013 -0.32054 2.32518 -0.49189 -2.18256 -0.52085 -2.50234 1.38911 -2.60997 -0.81295 -0.70819 1.08883 -2.62206 -0.43863 1.36975 -0.65888 1.52455 -2.95026 -0.22327 -2.22406 -2.12462 2.15777 -1.95110 2.27826 0.47315 2.35946 0.30563 -1.49948 1.41878 -0.43823 -2.60690 1.81927 -0.25614 -2.11315 -2.52507 -0.61090 -0.87529 1.03889 1.32338 -3.04563 -1.37928 3.04482 0.44688 -1.41219 -2.30365 0.55999 2.31209 2.12311 -1.29643 0.45567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001661 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.287960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 20 26 17 13 7 15 13 15 17 8 11 10 12 18 25 25 14 24 16 19 18 20 21 23 24 27 26 27 0.9831 0.977 1.7866 1.823 1.7868 1.8751 1.8166 0.9817 0.9902 1.7455 0.965 0.9651 0.9829 0.983 0.9652 1.7967 1.8164 1.8111 0.9649 1.7863 0.9798 1.8506 0.9839 0.9811 0.965 0.9651 0.9828 1.8108 0.9835 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 20 1 4 4 8 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 16 16 20 23 23 24 10 10 10 11 11 26 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 26 20 26 26 13 8 11 11 12 18 18 5 14 24 14 24 24 5 16 16 6 18 18 20 21 21 24 27 27 11 26 27 26 27 27 107.3268 137.6267 98.4262 105.129 94.5374 105.4228 157.1185 109.2243 99.1719 105.1572 105.1332 99.3238 110.6454 93.5704 126.8939 96.1426 106.3148 108.8728 121.1938 103.137 104.2278 100.1938 111.9998 98.6837 105.3704 93.2795 111.0642 105.1916 105.1488 109.3905 94.2974 155.807 93.6849 101.3797 99.9066 94.9544 103.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 7 13 9 7 15 9 1 13 1 22 1 7 13 9 7 15 9 1 13 1 2 4 5 10 11 16 18 20 24 26 27 2 4 5 10 11 16 18 20 24 26 17 15 15 25 25 19 17 19 22 25 25 17 15 15 25 25 19 17 19 22 25 10 1 1 2 5 3 4 4 6 4 3 10 1 1 2 5 3 4 4 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1354 171.7375 170.0578 171.2936 171.0934 171.2794 165.4377 170.233 183.3287 169.3615 179.2518 181.083 177.2319 178.9245 176.4531 176.3345 178.2777 178.8959 185.91 190.1651 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 3 3 20 20 26 26 2 20 26 2 2 3 3 26 26 2 2 2 3 3 3 20 20 20 1 1 1 8 8 11 11 4 4 4 8 8 8 10 10 12 12 12 12 12 18 18 18 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 17 17 17 17 17 17 3 3 3 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 13 13 13 15 15 15 15 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 6 18 6 18 6 18 13 13 13 16 21 16 21 16 21 10 11 27 10 11 27 10 11 27 5 14 24 5 16 5 16 10 26 27 10 26 27 2 6 2 6 11 26 27 11 26 27 4 16 4 16 4 16 23 27 23 27 23 27 20 21 20 21 10 11 26 10 11 -145.872 105.0238 1.905 -107.1992 118.7454 9.6412 -148.0928 59.5298 -47.7964 -177.6769 -67.3567 -36.596 73.7242 60.6996 171.0198 -12.3826 -173.8282 89.3225 -120.0774 78.4769 -18.3723 133.2465 -28.1991 -125.0484 -29.8612 -143.3627 79.5706 -149.5596 -46.6186 -40.5775 62.3635 -150.2403 -25.1231 78.4823 -37.726 87.3912 -169.0034 -12.7824 -127.4368 -121.7319 123.6138 -111.7673 130.5523 27.1363 135.1851 17.5047 -85.9113 81.2832 -25.1137 -149.3988 104.2043 -14.6644 -121.0613 -144.6658 -35.007 -50.1618 59.497 75.849 -174.4922 -79.0197 174.4519 25.6006 -80.9277 -131.9743 32.1248 132.5066 121.6543 -74.2466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0251522382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.9551,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1624,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; 0.000000 0.986633 0.000000 0.973901 1.573060 0.000000 3.715605 4.635796 3.437520 0.000000 2.954514 3.738077 2.190555 2.110092 0.000000 3.115595 2.186522 3.732873 6.728610 5.907862 0.000000 4.283518 5.038722 4.237223 1.787430 3.468853 6.862993 0.000000 4.559806 5.332679 4.680862 2.212365 4.099291 7.055709 0.961866 0.000000 3.879424 3.344610 4.316019 6.175027 5.877116 3.152269 5.545890 5.849087 0.000000 3.360183 3.056575 3.754801 5.247608 5.106109 3.493212 4.568430 4.894697 0.978846 0.000000 3.622669 4.270757 3.660542 2.185635 3.364744 5.993128 0.978226 1.533526 4.568304 3.590970 0.000000 4.411605 3.860683 4.671309 6.540177 6.089798 3.703208 5.900123 6.322255 0.962175 1.532565 4.936881 0.000000 2.821752 3.393242 1.892140 2.996170 0.992445 5.464968 4.094549 4.792089 5.501358 4.831197 3.800947 5.608237 0.000000 3.540592 4.044250 2.578835 3.654399 1.563841 6.031231 4.918178 5.616543 6.313442 5.703051 4.711374 6.365544 0.961938 0.000000 3.639876 4.593669 3.243059 0.980803 1.683184 6.749824 2.764348 3.120576 6.617265 5.744727 3.061905 6.984607 2.669282 3.144100 0.000000 3.173133 4.157838 2.976344 1.541220 2.089121 6.246983 3.097667 3.232232 6.439020 5.613730 3.250443 6.919090 2.969630 3.479786 0.977770 0.000000 2.701370 1.722604 3.139697 6.221763 5.259098 0.962134 6.369279 6.680032 2.745345 2.998435 5.487401 3.145346 4.726574 5.294690 6.255727 5.869612 0.000000 2.958664 2.107115 3.424950 6.140121 5.399113 1.538930 6.015594 6.329798 1.766925 2.132511 5.077927 2.217481 4.907112 5.585798 6.326151 6.010695 0.983065 0.000000 2.757579 3.620740 3.053079 3.153144 3.409178 5.365697 4.203528 4.056191 6.214585 5.544824 4.086970 6.879325 3.985863 4.508116 2.811576 1.842077 5.261456 5.534052 0.000000 1.801233 2.645260 2.220041 3.242306 3.121726 4.439221 4.144936 4.134359 5.348840 4.729594 3.813124 5.998785 3.493520 4.095416 2.988804 2.142735 4.292921 4.578904 0.975600 0.000000 3.177754 3.964569 3.353995 3.777688 3.677219 5.640153 5.037201 4.940766 6.866619 6.257531 4.949026 7.505422 4.194405 4.531804 3.218133 2.287263 5.568398 5.985827 0.961014 1.529866 0.000000 3.986932 4.223783 3.439183 3.887310 3.149705 5.826403 3.768549 4.656494 4.359899 3.669353 3.238962 4.126357 2.735532 3.387394 4.249482 4.728992 4.951515 4.616200 5.765753 5.155100 6.307222 0.000000 4.587775 4.959261 4.050970 3.639532 3.298351 6.650829 3.366373 4.307381 5.021468 4.247795 3.041313 4.818990 3.126719 3.746298 4.115374 4.737838 5.810977 5.439801 5.990604 5.507370 6.575356 0.962442 0.000000 3.460920 3.808748 2.751613 3.415209 2.269340 5.625140 3.746916 4.612653 4.703119 4.005357 3.294188 4.592259 1.766337 2.415269 3.579111 4.044820 4.763964 4.615672 5.119189 4.532484 5.563468 0.980655 1.533368 0.000000 2.776187 3.041918 2.974265 3.477476 3.684735 4.445181 2.793096 3.225762 2.789445 1.819844 1.820251 3.172794 3.676754 4.628910 4.074822 4.065922 3.883180 3.342795 4.402391 3.750350 5.195566 2.751874 3.073962 2.940020 0.000000 1.804388 2.170978 2.116694 3.272404 3.206755 3.827603 3.073997 3.432256 2.968662 2.123101 2.190810 3.471047 3.189378 4.126733 3.671494 3.492167 3.302033 2.976787 3.604593 2.859704 4.339795 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0.8188013 0.5336101 0.4616684 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 1.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 7.24815765e-02 7.60551697e-01 9.50358504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001535097 0.000699876 -0.000824922 0.000507301 -0.000358200 0.000100394 -0.000379198 -0.002298787 0.001653229 0.000208232 0.001308221 0.001466830 0.000459137 -0.000163486 0.000067372 -0.000139947 0.001253027 -0.003509844 0.000669332 -0.002302550 0.002482066 0.003151936 0.002313293 -0.000527674 -0.000485308 0.001705464 -0.002399598 0.003272685 -0.001385897 0.001618889 -0.003503588 0.001240947 -0.001422735 -0.003155695 -0.000071962 0.002066725 -0.001832502 0.001761388 -0.000811152 -0.000677762 -0.002780922 -0.000300002 0.001283500 -0.001954285 0.000857908 0.000548450 0.000692399 -0.002196488 -0.001188826 -0.001807066 -0.000173217 -0.000385319 0.001509712 0.001546539 0.003030878 0.001608687 0.002095192 -0.004228276 0.001350336 0.000421390 0.001330814 -0.002989205 -0.003285561 -0.002637661 0.001213380 0.000266866 0.001178989 -0.000075145 0.003370811 0.001013022 -0.001722679 -0.002260933 0.000493453 0.001711316 0.000650321 0.000294903 -0.000188978 -0.001552985 -0.000363649 -0.000268883 0.000600574 0.004228276 0.001732710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324095153213 -688.324095527616 -0.000000374403 -688.324095522067 0.000000005548 -688.324095535417 -0.000000013350 -688.324095535523 -0.000000000106 -688.324095535521 0.000000000002 -688.324095536 6 6.859550426866e+02 -2.806669462230e+03 8.428036549298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT6678S Sat Oct 1 21:07:21 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.838108 0.472539 0.366327 0.412863 0.415893 0.314899 -0.743007 0.315850 -0.736055 0.435384 0.420103 0.312208 -0.770752 0.346424 -0.782218 0.385330 -0.739336 0.426079 -0.720612 0.402865 0.314547 -0.715620 0.312766 0.419955 -0.810586 0.400112 0.382150 -0.00000 -19.12839 -19.12456 -19.12379 -19.12377 -19.12332 -19.12292 -19.12051 -19.12013 -19.11300 -1.02845 -1.01961 -1.01612 -1.01441 -1.00983 -1.00713 -1.00417 -0.99363 -0.99170 -0.54824 -0.53695 -0.53661 -0.53183 -0.53065 -0.52669 -0.52313 -0.52265 -0.51952 -0.43311 -0.42435 -0.41838 -0.40818 -0.40364 -0.39543 -0.39143 -0.38845 -0.37229 -0.32884 -0.32701 -0.32518 -0.32337 -0.32242 -0.32178 -0.31985 -0.31767 -0.31532 0.00441 0.03646 0.04406 0.05053 0.07022 0.07643 0.08748 0.10181 0.10990 0.11621 0.11962 0.13564 0.13832 0.14056 0.14433 0.14924 0.16057 0.16346 0.16871 0.17585 0.17939 0.19009 0.19408 0.19856 0.20093 0.20413 0.21960 0.22048 0.23196 0.23752 0.24691 0.24853 0.25430 0.26095 0.26395 0.27222 0.27560 0.27694 0.27916 0.28204 0.28602 0.28960 0.29769 0.30709 0.34834 0.36198 0.37151 0.38386 0.40226 0.43050 0.45478 0.46855 0.48586 0.50323 0.50602 0.51161 0.52269 0.54006 0.54425 0.55009 0.55691 0.56405 0.58387 0.59041 0.59883 0.61709 0.63298 0.64058 0.66101 0.66225 0.67650 0.68691 0.92028 0.93565 0.94737 0.96728 0.98087 0.98758 0.99140 0.99466 0.99856 1.00867 1.02236 1.04127 1.04481 1.04959 1.06220 1.06575 1.07438 1.07776 1.08149 1.09024 1.10079 1.10799 1.11619 1.14078 1.14849 1.16516 1.19315 1.20010 1.25084 1.25889 1.26686 1.27238 1.27777 1.29099 1.30058 1.30985 1.31804 1.33348 1.34291 1.34918 1.36636 1.37631 1.38937 1.41228 1.42334 1.42679 1.43155 1.44173 1.45119 1.48020 1.48758 1.51773 1.53929 1.54552 1.57982 1.58302 1.60181 1.62229 1.62639 1.64644 1.66144 1.67234 1.68988 1.72438 1.73585 1.74361 1.76847 1.77858 1.78272 1.79936 1.82684 1.87718 2.01743 2.02759 2.03184 2.03429 2.04718 2.05506 2.21791 2.25583 2.26420 2.27461 2.30036 2.32303 2.33377 2.34884 2.37618 2.42262 2.44211 2.53739 2.54300 2.57946 2.58699 2.59257 2.59742 2.61396 2.68656 2.69827 2.71416 2.72541 2.73058 2.74301 2.75217 2.78487 2.79569 2.81774 2.83765 2.85749 3.07411 3.07568 3.08219 3.08711 3.09175 3.09935 3.10084 3.11789 3.12222 3.13162 3.13730 3.14053 3.15673 3.16733 3.18135 3.18462 3.20704 3.22228 3.28806 3.30072 3.30414 3.31417 3.31906 3.32519 3.34824 3.36270 3.38351 3.68197 3.68980 3.70094 3.71743 3.72057 3.73811 3.74601 3.75918 3.81426 3.89308 3.90257 3.90738 3.91355 3.92973 3.93513 3.93971 3.95233 3.98089 4.99864 5.00332 5.00590 5.01286 5.02063 5.03593 5.04763 5.12267 5.22451 5.34258 5.37061 5.38371 5.39567 5.41294 5.42080 5.46024 5.49893 5.50649 5.64535 5.65580 5.66004 5.66224 5.68558 5.69026 5.72240 5.74349 5.74709 49.86822 49.87284 49.88096 49.89851 49.90451 49.91705 49.94052 49.95652 49.97699 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.828195 0.461339 0.373993 0.409763 0.407965 0.319658 -0.744492 0.320429 -0.741541 0.426851 0.409332 0.317465 -0.757612 0.348365 -0.778343 0.383571 -0.741297 0.421796 -0.733954 0.406522 0.320738 -0.722691 0.316337 0.412734 -0.792490 0.393517 0.390242 -0.00000 2.80901593e-01 5.31502357e-01 1.02406541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7140 1.3509 2.6029 3.0183 -70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862 -10.0654 9.0572 1.0083 -1.2141 -6.0156 2.0862 69.1380 29.0887 15.5086 9.8560 11.5924 6.5715 -48.5097 -4.6179 16.3642 -9.1274 -1792.1610 -710.7926 -456.7938 -41.5454 9.6768 -20.8247 -14.1372 -10.1855 47.6923 -315.1328 -407.4952 -296.5448 -12.1115 -69.9384 32.2044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3240955 5.063E-9 9.596E-6 -8.6070207,3.0583444,5.5486763,0.989593,-3.1257711,2.5132393 C01 [X(H18O9)] -0.6650755 -0.7994877 -0.5732404 0.000008609 -0.000006723 -0.000011700 -0.000015017 -0.000004233 -0.000005337 0.000003458 0.000006596 0.000013564 0.000013873 0.000000324 -0.000003015 0.000000832 0.000007155 -0.000004954 0.000000159 -0.000003137 -0.000002131 -0.000006902 0.000004788 0.000008994 -0.000000401 -0.000001508 -0.000006014 0.000008638 -0.000007572 0.000003377 0.000004894 0.000010804 0.000010386 -0.000007778 0.000017202 0.000001464 -0.000008021 -0.000007584 -0.000009270 0.000019026 0.000006950 -0.000015266 -0.000014004 0.000002471 0.000016707 -0.000011458 0.000007979 0.000006829 0.000001886 0.000001864 -0.000003464 0.000004279 -0.000009229 0.000006218 -0.000013268 -0.000000597 0.000000576 0.000010030 0.000006837 -0.000000439 -0.000007993 0.000009862 0.000005050 -0.000000968 -0.000000916 -0.000001285 -0.000016344 0.000018350 0.000014473 0.000008337 -0.000016812 0.000003966 0.000012746 -0.000025843 -0.000010096 -0.000000085 -0.000027723 -0.000008707 0.000002220 0.000003829 0.000002936 0.000003251 0.000006867 -0.000012861 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF209 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; Optimization 9Agua-solo CONF209 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF209/opt-b3lyp.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 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 11 13 13 15 16 17 19 19 22 22 22 25 25 2 3 20 26 17 13 7 15 13 15 17 8 11 10 12 18 25 25 14 24 16 19 18 20 21 23 24 27 26 27 0.9831 0.977 1.7866 1.823 1.7868 1.8751 1.8166 0.9817 0.9902 1.7455 0.965 0.9651 0.9829 0.983 0.9652 1.7967 1.8164 1.8111 0.9649 1.7863 0.9798 1.8506 0.9839 0.9811 0.965 0.9651 0.9828 1.8108 0.9835 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 20 1 4 4 8 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 16 16 20 23 23 24 10 10 10 11 11 26 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 26 20 26 26 13 8 11 11 12 18 18 5 14 24 14 24 24 5 16 16 6 18 18 20 21 21 24 27 27 11 26 27 26 27 27 107.3268 137.6267 98.4262 105.129 94.5374 105.4228 157.1185 109.2243 99.1719 105.1572 105.1332 99.3238 110.6454 93.5704 126.8939 96.1426 106.3148 108.8728 121.1938 103.137 104.2278 100.1938 111.9998 98.6837 105.3704 93.2795 111.0642 105.1916 105.1488 109.3905 94.2974 155.807 93.6849 101.3797 99.9066 94.9544 103.0803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 7 13 9 7 15 9 1 13 1 22 1 7 13 9 7 15 9 1 13 1 22 2 4 5 10 11 16 18 20 24 26 27 2 4 5 10 11 16 18 20 24 26 27 17 15 15 25 25 19 17 19 22 25 25 17 15 15 25 25 19 17 19 22 25 25 10 1 1 2 5 3 4 4 6 4 3 10 1 1 2 5 3 4 4 6 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1354 171.7375 170.0578 171.2936 171.0934 171.2794 165.4377 170.233 183.3287 169.3615 179.2518 181.083 177.2319 178.9245 176.4531 176.3345 178.2777 178.8959 185.91 190.1651 183.7708 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 3 3 20 20 26 26 2 20 26 2 2 3 3 26 26 2 2 2 3 3 3 20 20 20 1 1 1 8 8 11 11 4 4 4 8 8 8 10 10 12 12 12 12 12 18 18 18 3 3 14 14 24 24 3 3 5 5 14 14 4 4 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 3 3 3 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 13 13 13 15 15 15 15 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 25 25 25 25 25 25 6 18 6 18 6 18 13 13 13 16 21 16 21 16 21 10 11 27 10 11 27 10 11 27 5 14 24 5 16 5 16 10 26 27 10 26 27 2 6 2 6 11 26 27 11 26 27 4 16 4 16 4 16 23 27 23 27 23 27 20 21 20 21 10 11 26 10 11 26 -145.872 105.0238 1.905 -107.1992 118.7454 9.6412 -148.0928 59.5298 -47.7964 -177.6769 -67.3567 -36.596 73.7242 60.6996 171.0198 -12.3826 -173.8282 89.3225 -120.0774 78.4769 -18.3723 133.2465 -28.1991 -125.0484 -29.8612 -143.3627 79.5706 -149.5596 -46.6186 -40.5775 62.3635 -150.2403 -25.1231 78.4823 -37.726 87.3912 -169.0034 -12.7824 -127.4368 -121.7319 123.6138 -111.7673 130.5523 27.1363 135.1851 17.5047 -85.9113 81.2832 -25.1137 -149.3988 104.2043 -14.6644 -121.0613 -144.6658 -35.007 -50.1618 59.497 75.849 -174.4922 -79.0197 174.4519 25.6006 -80.9277 -131.9743 32.1248 132.5066 121.6543 -74.2466 26.1352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00047 0.00053 0.00065 0.00074 0.00099 0.00112 0.00153 0.00203 0.00227 0.00259 0.00298 0.00344 0.00371 0.00406 0.00478 0.00521 0.00561 0.00589 0.00622 0.00649 0.00757 0.00817 0.00844 0.00904 0.00927 0.00991 0.01006 0.01056 0.01117 0.01150 0.01208 0.01280 0.01308 0.01344 0.01399 0.01412 0.01489 0.01603 0.01649 0.01665 0.01790 0.01832 0.01859 0.01895 0.01919 0.01986 0.02082 0.03450 0.04035 0.04605 0.05079 0.05225 0.05364 0.06086 0.06191 0.06408 0.34844 0.39437 0.40117 0.42632 0.43116 0.43817 0.44247 0.44859 0.45596 0.46097 0.46263 0.46478 0.52629 0.52631 0.52673 0.52683 0.52722 0.52741 Angle between quadratic step and forces= 66.76 degrees. 1 2 3 0.00271557 0.00000921 0.00000000 0.00000825 0.00000382 0.00000382 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 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 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 1.85785 1.84624 3.37620 3.44494 3.37662 3.54337 3.43284 1.85514 1.87121 3.29849 1.82364 1.82386 1.85743 1.85752 1.82397 3.39521 3.43256 3.42249 1.82338 3.37555 1.85160 3.49719 1.85937 1.85407 1.82368 1.82373 1.85717 3.42200 1.85852 1.85909 1.87321 2.40204 1.71786 1.83485 1.64999 1.83998 2.74224 1.90632 1.73088 1.83534 1.83492 1.73353 1.93113 1.63311 2.21472 1.67800 1.85554 1.90019 2.11523 1.80008 1.81912 1.74871 1.95477 1.72236 1.83906 1.62803 1.93844 1.83594 1.83519 1.90922 1.64580 2.71935 1.63511 1.76941 1.74370 1.65727 1.79909 2.95795 3.03924 2.99738 2.96807 2.98964 2.98614 2.98939 2.88743 2.97113 3.19969 2.95592 3.12853 3.16049 3.09328 3.12282 3.07969 3.07762 3.11153 3.12232 3.24474 3.31901 3.20740 -2.54595 1.83301 0.03325 -1.87098 2.07250 0.16827 -2.58471 1.03899 -0.83420 -3.10105 -1.17560 -0.63872 1.28673 1.05941 2.98486 -0.21612 -3.03387 1.55897 -2.09575 1.36968 -0.32066 2.32559 -0.49217 -2.18251 -0.52118 -2.50215 1.38877 -2.61031 -0.81365 -0.70821 1.08845 -2.62219 -0.43848 1.36978 -0.65844 1.52526 -2.94967 -0.22310 -2.22419 -2.12462 2.15747 -1.95071 2.27857 0.47362 2.35942 0.30551 -1.49944 1.41866 -0.43832 -2.60750 1.81871 -0.25594 -2.11292 -2.52489 -0.61099 -0.87549 1.03842 1.32382 -3.04546 -1.37915 3.04476 0.44682 -1.41246 -2.30339 0.56068 2.31268 2.12327 -1.29585 0.45614 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00011 0.00063 -0.00065 -0.00037 0.00123 -0.00005 0.00004 -0.00062 0.00001 0.00000 0.00009 0.00003 -0.00000 -0.00013 -0.00069 -0.00155 -0.00000 -0.00122 0.00003 -0.00040 0.00003 -0.00001 0.00001 0.00002 0.00015 0.00090 -0.00004 -0.00007 0.00009 0.00270 -0.00040 0.00183 -0.00114 -0.00544 -0.00025 -0.00219 -0.00226 0.00001 0.00006 0.00006 -0.00140 0.00035 0.00301 0.00171 0.00021 -0.00153 -0.00344 0.00173 -0.00015 0.00051 -0.00079 0.00009 -0.00003 -0.00019 -0.00056 -0.00010 -0.00019 0.00040 -0.00144 -0.00438 0.00093 0.00113 0.00274 0.00063 0.00028 0.00043 -0.00119 0.00012 -0.00058 -0.00098 0.00054 -0.00013 0.00075 0.00042 0.00127 0.00062 -0.00032 -0.00123 -0.00027 0.00008 -0.00064 -0.00077 0.00018 -0.00117 0.00060 -0.00026 0.00047 0.00032 0.00048 0.00998 0.01013 0.00155 0.00170 0.00340 -0.00315 0.00261 -0.00553 -0.00613 0.00296 0.00236 0.00093 0.00033 -0.00196 0.00060 -0.00074 -0.00187 0.00068 -0.00066 -0.00281 -0.00026 -0.00160 0.00015 -0.00161 -0.00117 0.00118 0.00193 -0.00058 0.00017 -0.00423 -0.00044 0.00010 -0.00772 -0.00393 -0.00339 -0.00163 -0.00075 -0.00138 -0.00051 0.00498 0.00002 -0.00048 0.00657 0.00161 0.00111 0.00239 0.00205 0.00606 0.00572 0.00046 0.00012 0.00007 -0.00011 0.00092 0.00073 -0.00363 -0.00382 -0.00356 -0.00338 -0.00160 -0.00142 -0.00044 -0.00470 -0.00179 0.00027 -0.00399 -0.00108 0.00005 -0.00004 -0.00011 0.00063 -0.00065 -0.00037 0.00124 -0.00005 0.00003 -0.00062 0.00001 0.00000 0.00009 0.00003 -0.00000 -0.00013 -0.00069 -0.00155 -0.00000 -0.00122 0.00004 -0.00040 0.00003 -0.00001 0.00001 0.00002 0.00015 0.00090 -0.00005 -0.00007 0.00008 0.00269 -0.00040 0.00183 -0.00114 -0.00544 -0.00025 -0.00219 -0.00226 -0.00000 0.00006 0.00006 -0.00140 0.00035 0.00301 0.00171 0.00020 -0.00153 -0.00344 0.00173 -0.00015 0.00051 -0.00079 0.00009 -0.00003 -0.00019 -0.00056 -0.00010 -0.00019 0.00040 -0.00144 -0.00438 0.00093 0.00112 0.00274 0.00062 0.00028 0.00042 -0.00119 0.00012 -0.00059 -0.00098 0.00053 -0.00013 0.00075 0.00042 0.00127 0.00062 -0.00032 -0.00123 -0.00027 0.00009 -0.00064 -0.00077 0.00019 -0.00117 0.00060 -0.00026 0.00047 0.00032 0.00047 0.00998 0.01014 0.00155 0.00170 0.00340 -0.00315 0.00261 -0.00554 -0.00614 0.00296 0.00236 0.00093 0.00033 -0.00196 0.00058 -0.00075 -0.00186 0.00068 -0.00066 -0.00280 -0.00026 -0.00160 0.00015 -0.00161 -0.00117 0.00118 0.00193 -0.00058 0.00017 -0.00423 -0.00044 0.00010 -0.00772 -0.00393 -0.00339 -0.00162 -0.00075 -0.00138 -0.00051 0.00498 0.00003 -0.00048 0.00657 0.00162 0.00111 0.00239 0.00204 0.00607 0.00572 0.00046 0.00012 0.00007 -0.00011 0.00092 0.00073 -0.00362 -0.00381 -0.00356 -0.00338 -0.00160 -0.00142 -0.00044 -0.00471 -0.00179 0.00027 -0.00400 -0.00108 1.85790 1.84620 3.37609 3.44557 3.37597 3.54300 3.43407 1.85509 1.87124 3.29787 1.82365 1.82386 1.85752 1.85756 1.82397 3.39508 3.43188 3.42094 1.82337 3.37433 1.85163 3.49678 1.85940 1.85406 1.82369 1.82375 1.85732 3.42290 1.85847 1.85902 1.87328 2.40473 1.71747 1.83667 1.64885 1.83454 2.74199 1.90413 1.72861 1.83534 1.83498 1.73359 1.92973 1.63346 2.21773 1.67972 1.85575 1.89866 2.11179 1.80181 1.81897 1.74922 1.95397 1.72244 1.83903 1.62785 1.93788 1.83584 1.83500 1.90962 1.64437 2.71497 1.63604 1.77053 1.74644 1.65789 1.79937 2.95837 3.03805 2.99750 2.96748 2.98865 2.98668 2.98926 2.88818 2.97155 3.20096 2.95654 3.12822 3.15926 3.09301 3.12291 3.07905 3.07685 3.11172 3.12115 3.24535 3.31875 3.20787 -2.54563 1.83349 0.04323 -1.86084 2.07404 0.16997 -2.58131 1.03584 -0.83159 -3.10659 -1.18174 -0.63576 1.28909 1.06034 2.98519 -0.21807 -3.03329 1.55822 -2.09761 1.37036 -0.32131 2.32279 -0.49243 -2.18410 -0.52103 -2.50376 1.38760 -2.60913 -0.81172 -0.70879 1.08862 -2.62642 -0.43892 1.36987 -0.66616 1.52133 -2.95306 -0.22472 -2.22494 -2.12600 2.15696 -1.94573 2.27859 0.47314 2.36599 0.30713 -1.49833 1.42105 -0.43627 -2.60143 1.82443 -0.25548 -2.11280 -2.52482 -0.61110 -0.87457 1.03915 1.32019 -3.04927 -1.38271 3.04138 0.44522 -1.41388 -2.30382 0.55598 2.31088 2.12354 -1.29984 0.45506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.010805 0.002716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.218296e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 589.6004355998 27 27 27 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=141 Grimme-D3(BJ) -0.0243948698 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.976988 1.578978 0.000000 3.711290 4.635988 3.485543 0.000000 2.918480 3.721863 2.174313 2.188462 0.000000 3.264721 2.327215 3.868627 6.860969 6.028530 0.000000 4.341924 5.089769 4.324090 1.816578 3.547650 7.031536 0.000000 4.730002 5.475497 4.875980 2.320784 4.271618 7.297524 0.965144 0.000000 3.893804 3.381904 4.362535 6.138934 5.911857 3.223108 5.499923 5.783643 0.000000 3.384003 3.100390 3.790450 5.210047 5.114764 3.618353 4.528678 4.853744 0.982959 0.000000 3.675705 4.316762 3.740045 2.198929 3.429108 6.151098 0.982910 1.547158 4.519061 3.546991 0.000000 4.542985 4.010263 4.856388 6.635861 6.285589 3.795753 5.932283 6.305458 0.965203 1.546997 4.962396 0.000000 2.801060 3.399700 1.875071 3.078786 0.990199 5.598619 4.183819 4.963967 5.595486 4.885861 3.884818 5.873481 0.000000 3.530225 4.066292 2.572781 3.733876 1.564703 6.177128 5.001187 5.785025 6.437143 5.777119 4.791606 6.672383 0.964890 0.000000 3.611535 4.574137 3.268166 0.981700 1.745485 6.867694 2.794831 3.252814 6.582182 5.704778 3.074821 7.096704 2.728418 3.206353 0.000000 3.151012 4.133649 3.014094 1.548099 2.147588 6.356756 3.154899 3.416092 6.383987 5.569858 3.283648 7.003951 3.025743 3.537779 0.979823 0.000000 2.759224 1.786829 3.212926 6.276243 5.326530 0.965029 6.438762 6.807988 2.772959 3.040325 5.546100 3.252330 4.824958 5.421476 6.304299 5.904659 0.000000 3.008258 2.166049 3.504658 6.181433 5.476736 1.550086 6.066526 6.410199 1.796668 2.183225 5.121265 2.320022 5.029574 5.736964 6.361962 6.025105 0.983934 0.000000 2.747207 3.579196 3.099272 3.169915 3.452646 5.439511 4.289909 4.289146 6.116507 5.490016 4.144676 6.900792 4.027802 4.553051 2.821456 1.850631 5.252834 5.492144 0.000000 1.786609 2.598802 2.248911 3.264434 3.132509 4.523578 4.246968 4.380999 5.284090 4.704125 3.893606 6.050078 3.504972 4.105908 2.987934 2.143642 4.288029 4.551779 0.981134 0.000000 3.217043 3.966264 3.472837 3.864840 3.819779 5.721337 5.166191 5.196842 6.811942 6.246876 5.051090 7.588750 4.334294 4.683059 3.316255 2.374856 5.599265 5.983212 0.965048 1.546020 0.000000 3.953692 4.180869 3.394824 4.071398 3.205126 5.854086 3.960216 4.852339 4.420317 3.691907 3.411646 4.313989 2.756537 3.401871 4.386790 4.847723 4.926668 4.647460 5.842802 5.198094 6.454100 0.000000 4.701916 5.035601 4.132963 4.045350 3.479948 6.773497 3.791045 4.722351 5.133081 4.348415 3.434307 4.997425 3.214080 3.783341 4.448307 5.062794 5.858896 5.536557 6.281594 5.748839 6.922549 0.965075 0.000000 3.442858 3.801677 2.724593 3.552559 2.305537 5.718301 3.878259 4.778469 4.799464 4.055250 3.416772 4.841971 1.786262 2.430455 3.680873 4.136790 4.813264 4.711642 5.185446 4.569960 5.712031 0.982772 1.546907 0.000000 2.795363 3.069805 2.991546 3.444306 3.662297 4.595279 2.785448 3.253206 2.789692 1.816434 1.811103 3.235533 3.683278 4.640993 4.030135 4.037407 3.929114 3.396277 4.400279 3.769995 5.238784 2.782279 3.252969 2.956252 0.000000 1.822986 2.194327 2.135317 3.240291 3.177952 3.983734 3.088952 3.519345 2.961044 2.120448 2.204590 3.552895 3.188917 4.134232 3.624548 3.459008 3.351368 3.025722 3.597193 2.871857 4.379524 3.051116 3.662747 2.929848 0.983485 0.000000 3.072666 3.324983 2.962101 3.515185 3.362447 4.938536 2.991851 3.680556 3.144115 2.229898 2.134403 3.337131 3.226789 4.140415 4.044914 4.241547 4.138305 3.664662 4.882880 4.227700 5.653186 1.810844 2.317530 2.124078 0.983786 1.540460 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3934,1.4106,.2792;1.3487,1.5577,.4586;.0053,1.0086,1.0806;-2.6944,-.4733,-.5517;-1.892,.0048,1.4274;3.52,2.3436,.169;-1.9468,-1.6626,-1.7035;-2.1114,-1.3739,-2.6097;3.4188,-.6202,-1.0935;2.4717,-.883,-1.0888;-.9982,-1.4649,-1.5391;3.8833,-1.3437,-.6549;-1.1543,-.0708,2.0836;-1.5363,.1342,2.9456;-3.0033,.1973,.0953;-2.688,1.0493,-.2718;3.1309,1.5661,.5877;3.3274,.8172,-.0194;-1.8086,2.5499,-.9041;-.9533,2.2876,-.5013;-2.0826,3.3407,-.4236;.2821,-2.3492,1.497;-.3184,-3.099,1.404;-.2826,-1.6038,1.799;.6717,-1.0844,-.9503;.5307,-.1681,-.622;.5995,-1.6273,-.1331; 0.8188013 0.5336101 0.4616684 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= 306 RedAO= T EigKep= 1.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324095535527 -688.324095536 1 6.859550393298e+02 -2.806669455883e+03 8.428036519404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.85D+01 1.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.47D+00 1.24D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.34D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D-05 5.44D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.15D-08 1.76D-05. 42 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.14D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.51D-14 2.81D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.59D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 451 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.335 -0.606 100.081 0.686 1.000 95.110 92.497 -0.552 93.323 0.441 0.650 88.593 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3125.700S Sat Oct 1 21:13:55 2022 -19.12839 -19.12456 -19.12379 -19.12377 -19.12332 -19.12292 -19.12051 -19.12013 -19.11300 -1.02845 -1.01961 -1.01612 -1.01441 -1.00983 -1.00713 -1.00417 -0.99363 -0.99170 -0.54824 -0.53695 -0.53661 -0.53183 -0.53065 -0.52669 -0.52313 -0.52265 -0.51952 -0.43311 -0.42435 -0.41838 -0.40818 -0.40364 -0.39543 -0.39143 -0.38845 -0.37229 -0.32884 -0.32701 -0.32518 -0.32337 -0.32242 -0.32178 -0.31985 -0.31767 -0.31532 0.00441 0.03646 0.04406 0.05053 0.07022 0.07643 0.08748 0.10181 0.10990 0.11621 0.11962 0.13564 0.13832 0.14056 0.14433 0.14924 0.16057 0.16346 0.16871 0.17585 0.17939 0.19009 0.19408 0.19856 0.20093 0.20413 0.21960 0.22048 0.23196 0.23752 0.24691 0.24853 0.25430 0.26095 0.26395 0.27222 0.27560 0.27694 0.27916 0.28204 0.28602 0.28960 0.29769 0.30709 0.34834 0.36198 0.37151 0.38386 0.40226 0.43050 0.45478 0.46855 0.48586 0.50323 0.50602 0.51161 0.52269 0.54006 0.54425 0.55009 0.55691 0.56405 0.58387 0.59041 0.59883 0.61709 0.63298 0.64058 0.66101 0.66225 0.67650 0.68691 0.92028 0.93565 0.94737 0.96728 0.98087 0.98758 0.99140 0.99466 0.99856 1.00867 1.02236 1.04127 1.04481 1.04959 1.06220 1.06575 1.07438 1.07776 1.08149 1.09024 1.10079 1.10799 1.11619 1.14078 1.14849 1.16516 1.19315 1.20010 1.25084 1.25889 1.26686 1.27238 1.27777 1.29099 1.30058 1.30985 1.31804 1.33348 1.34291 1.34918 1.36636 1.37631 1.38937 1.41228 1.42334 1.42679 1.43155 1.44173 1.45119 1.48020 1.48758 1.51773 1.53929 1.54552 1.57982 1.58302 1.60181 1.62229 1.62639 1.64644 1.66144 1.67234 1.68988 1.72438 1.73585 1.74361 1.76847 1.77858 1.78272 1.79936 1.82684 1.87718 2.01743 2.02759 2.03184 2.03429 2.04718 2.05506 2.21791 2.25583 2.26420 2.27461 2.30036 2.32303 2.33377 2.34884 2.37618 2.42262 2.44211 2.53739 2.54300 2.57946 2.58699 2.59257 2.59742 2.61396 2.68656 2.69827 2.71416 2.72541 2.73058 2.74301 2.75217 2.78487 2.79569 2.81774 2.83765 2.85749 3.07411 3.07568 3.08219 3.08711 3.09175 3.09935 3.10084 3.11789 3.12222 3.13162 3.13730 3.14053 3.15673 3.16733 3.18135 3.18462 3.20704 3.22228 3.28806 3.30072 3.30414 3.31417 3.31906 3.32519 3.34824 3.36270 3.38351 3.68197 3.68980 3.70094 3.71743 3.72057 3.73811 3.74601 3.75918 3.81426 3.89308 3.90257 3.90738 3.91355 3.92973 3.93513 3.93971 3.95233 3.98089 4.99864 5.00332 5.00590 5.01286 5.02063 5.03593 5.04763 5.12267 5.22451 5.34258 5.37061 5.38371 5.39567 5.41294 5.42080 5.46024 5.49893 5.50649 5.64535 5.65580 5.66004 5.66224 5.68558 5.69026 5.72240 5.74349 5.74709 49.86822 49.87284 49.88096 49.89851 49.90451 49.91705 49.94052 49.95652 49.97699 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.828195 0.461339 0.373993 0.409763 0.407965 0.319658 -0.744492 0.320429 -0.741541 0.426851 0.409332 0.317465 -0.757612 0.348365 -0.778343 0.383571 -0.741297 0.421796 -0.733954 0.406522 0.320738 -0.722691 0.316337 0.412734 -0.792490 0.393517 0.390242 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.007136 -0.014730 0.002775 -0.001283 0.014991 0.000156 -0.006694 0.006380 -0.008731 0.00000 2.80901569e-01 5.31502406e-01 1.02406541e+00 1.00335415e+02 -6.06014269e-01 1.00081290e+02 6.86469369e-01 1.00016690e+00 9.51095182e+01 -9.7336 -6.0509 -0.0005 0.0009 0.0011 5.5608 28.4636 34.5803 37.6276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0709 34.4303 37.4783 40.6887 50.3092 56.4634 68.0975 75.0351 87.6985 145.2586 154.9195 182.3451 192.9315 195.7776 196.6543 212.6321 216.4237 230.4114 240.7724 243.2976 246.7909 253.1057 254.8206 260.0696 264.3450 270.6385 283.3104 378.7845 396.5829 405.2460 427.7615 438.2934 476.5645 526.5468 546.3180 562.0735 605.0599 648.2202 667.5482 695.9029 723.8410 751.4139 754.8804 781.5196 816.1792 821.6073 892.7006 903.8420 1592.5536 1603.1313 1607.9610 1614.2147 1618.7709 1630.2083 1631.8093 1650.5727 1681.7596 3273.4627 3366.4692 3390.4982 3404.9669 3427.0706 3435.4237 3452.3727 3466.8288 3483.4640 3498.4592 3519.9867 3573.7437 3827.6334 3828.1682 3829.2230 3830.2426 3831.1102 3831.9503 5.7985 5.3247 5.7242 5.3871 5.1563 5.2570 6.3637 6.7175 6.9970 5.4904 6.0696 4.5482 6.6476 3.9729 5.3669 5.9391 5.2149 1.4258 3.5269 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 9Agua-solo CONF209 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 589.6004355998 27 27 27 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=141 Grimme-D3(BJ) -0.0243948698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.976988 1.578978 0.000000 3.711290 4.635988 3.485543 0.000000 2.918480 3.721863 2.174313 2.188462 0.000000 3.264721 2.327215 3.868627 6.860969 6.028530 0.000000 4.341924 5.089769 4.324090 1.816578 3.547650 7.031536 0.000000 4.730002 5.475497 4.875980 2.320784 4.271618 7.297524 0.965144 0.000000 3.893804 3.381904 4.362535 6.138934 5.911857 3.223108 5.499923 5.783643 0.000000 3.384003 3.100390 3.790450 5.210047 5.114764 3.618353 4.528678 4.853744 0.982959 0.000000 3.675705 4.316762 3.740045 2.198929 3.429108 6.151098 0.982910 1.547158 4.519061 3.546991 0.000000 4.542985 4.010263 4.856388 6.635861 6.285589 3.795753 5.932283 6.305458 0.965203 1.546997 4.962396 0.000000 2.801060 3.399700 1.875071 3.078786 0.990199 5.598619 4.183819 4.963967 5.595486 4.885861 3.884818 5.873481 0.000000 3.530225 4.066292 2.572781 3.733876 1.564703 6.177128 5.001187 5.785025 6.437143 5.777119 4.791606 6.672383 0.964890 0.000000 3.611535 4.574137 3.268166 0.981700 1.745485 6.867694 2.794831 3.252814 6.582182 5.704778 3.074821 7.096704 2.728418 3.206353 0.000000 3.151012 4.133649 3.014094 1.548099 2.147588 6.356756 3.154899 3.416092 6.383987 5.569858 3.283648 7.003951 3.025743 3.537779 0.979823 0.000000 2.759224 1.786829 3.212926 6.276243 5.326530 0.965029 6.438762 6.807988 2.772959 3.040325 5.546100 3.252330 4.824958 5.421476 6.304299 5.904659 0.000000 3.008258 2.166049 3.504658 6.181433 5.476736 1.550086 6.066526 6.410199 1.796668 2.183225 5.121265 2.320022 5.029574 5.736964 6.361962 6.025105 0.983934 0.000000 2.747207 3.579196 3.099272 3.169915 3.452646 5.439511 4.289909 4.289146 6.116507 5.490016 4.144676 6.900792 4.027802 4.553051 2.821456 1.850631 5.252834 5.492144 0.000000 1.786609 2.598802 2.248911 3.264434 3.132509 4.523578 4.246968 4.380999 5.284090 4.704125 3.893606 6.050078 3.504972 4.105908 2.987934 2.143642 4.288029 4.551779 0.981134 0.000000 3.217043 3.966264 3.472837 3.864840 3.819779 5.721337 5.166191 5.196842 6.811942 6.246876 5.051090 7.588750 4.334294 4.683059 3.316255 2.374856 5.599265 5.983212 0.965048 1.546020 0.000000 3.953692 4.180869 3.394824 4.071398 3.205126 5.854086 3.960216 4.852339 4.420317 3.691907 3.411646 4.313989 2.756537 3.401871 4.386790 4.847723 4.926668 4.647460 5.842802 5.198094 6.454100 0.000000 4.701916 5.035601 4.132963 4.045350 3.479948 6.773497 3.791045 4.722351 5.133081 4.348415 3.434307 4.997425 3.214080 3.783341 4.448307 5.062794 5.858896 5.536557 6.281594 5.748839 6.922549 0.965075 0.000000 3.442858 3.801677 2.724593 3.552559 2.305537 5.718301 3.878259 4.778469 4.799464 4.055250 3.416772 4.841971 1.786262 2.430455 3.680873 4.136790 4.813264 4.711642 5.185446 4.569960 5.712031 0.982772 1.546907 0.000000 2.795363 3.069805 2.991546 3.444306 3.662297 4.595279 2.785448 3.253206 2.789692 1.816434 1.811103 3.235533 3.683278 4.640993 4.030135 4.037407 3.929114 3.396277 4.400279 3.769995 5.238784 2.782279 3.252969 2.956252 0.000000 1.822986 2.194327 2.135317 3.240291 3.177952 3.983734 3.088952 3.519345 2.961044 2.120448 2.204590 3.552895 3.188917 4.134232 3.624548 3.459008 3.351368 3.025722 3.597193 2.871857 4.379524 3.051116 3.662747 2.929848 0.983485 0.000000 3.072666 3.324983 2.962101 3.515185 3.362447 4.938536 2.991851 3.680556 3.144115 2.229898 2.134403 3.337131 3.226789 4.140415 4.044914 4.241547 4.138305 3.664662 4.882880 4.227700 5.653186 1.810844 2.317530 2.124078 0.983786 1.540460 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3934,1.4106,.2792;1.3487,1.5577,.4586;.0053,1.0086,1.0806;-2.6944,-.4733,-.5517;-1.892,.0048,1.4274;3.52,2.3436,.169;-1.9468,-1.6626,-1.7035;-2.1114,-1.3739,-2.6097;3.4188,-.6202,-1.0935;2.4717,-.883,-1.0888;-.9982,-1.4649,-1.5391;3.8833,-1.3437,-.6549;-1.1543,-.0708,2.0836;-1.5363,.1342,2.9456;-3.0033,.1973,.0953;-2.688,1.0493,-.2718;3.1309,1.5661,.5877;3.3274,.8172,-.0194;-1.8086,2.5499,-.9041;-.9533,2.2876,-.5013;-2.0826,3.3407,-.4236;.2821,-2.3492,1.497;-.3184,-3.099,1.404;-.2826,-1.6038,1.799;.6717,-1.0844,-.9503;.5307,-.1681,-.622;.5995,-1.6273,-.1331; 0.8188013 0.5336101 0.4616684 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= 306 RedAO= T EigKep= 1.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324095535532 -688.324095536 1 6.859550441996e+02 -2.806669457221e+03 8.428036484081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT57.400S Sat Oct 1 21:14:03 2022 -19.12839 -19.12456 -19.12379 -19.12377 -19.12332 -19.12292 -19.12051 -19.12013 -19.11300 -1.02845 -1.01961 -1.01612 -1.01441 -1.00983 -1.00713 -1.00417 -0.99363 -0.99170 -0.54824 -0.53695 -0.53661 -0.53183 -0.53065 -0.52669 -0.52313 -0.52265 -0.51952 -0.43311 -0.42435 -0.41838 -0.40818 -0.40364 -0.39543 -0.39143 -0.38845 -0.37229 -0.32884 -0.32701 -0.32518 -0.32337 -0.32242 -0.32178 -0.31985 -0.31767 -0.31532 0.00441 0.03646 0.04406 0.05053 0.07022 0.07643 0.08748 0.10181 0.10990 0.11621 0.11962 0.13564 0.13832 0.14056 0.14433 0.14924 0.16057 0.16346 0.16871 0.17585 0.17939 0.19009 0.19408 0.19856 0.20093 0.20413 0.21960 0.22048 0.23196 0.23752 0.24691 0.24853 0.25430 0.26095 0.26395 0.27222 0.27560 0.27694 0.27916 0.28204 0.28602 0.28960 0.29769 0.30709 0.34834 0.36198 0.37151 0.38386 0.40226 0.43050 0.45478 0.46855 0.48586 0.50323 0.50602 0.51161 0.52269 0.54006 0.54425 0.55009 0.55691 0.56405 0.58387 0.59041 0.59883 0.61709 0.63298 0.64058 0.66101 0.66225 0.67650 0.68691 0.92028 0.93565 0.94737 0.96728 0.98087 0.98758 0.99140 0.99466 0.99856 1.00867 1.02236 1.04127 1.04481 1.04959 1.06220 1.06575 1.07438 1.07776 1.08149 1.09024 1.10079 1.10799 1.11619 1.14078 1.14849 1.16516 1.19315 1.20010 1.25084 1.25889 1.26686 1.27238 1.27777 1.29099 1.30058 1.30985 1.31804 1.33348 1.34291 1.34918 1.36636 1.37631 1.38937 1.41228 1.42334 1.42679 1.43155 1.44173 1.45119 1.48020 1.48758 1.51773 1.53929 1.54552 1.57982 1.58302 1.60181 1.62229 1.62639 1.64644 1.66144 1.67234 1.68988 1.72438 1.73585 1.74361 1.76847 1.77858 1.78272 1.79936 1.82684 1.87718 2.01743 2.02759 2.03184 2.03429 2.04718 2.05506 2.21791 2.25583 2.26420 2.27461 2.30036 2.32303 2.33377 2.34884 2.37618 2.42262 2.44211 2.53739 2.54300 2.57946 2.58699 2.59257 2.59742 2.61396 2.68656 2.69827 2.71416 2.72541 2.73058 2.74301 2.75217 2.78487 2.79569 2.81774 2.83765 2.85749 3.07411 3.07568 3.08219 3.08711 3.09175 3.09935 3.10084 3.11789 3.12222 3.13162 3.13730 3.14053 3.15673 3.16733 3.18135 3.18462 3.20704 3.22228 3.28806 3.30072 3.30414 3.31417 3.31906 3.32519 3.34824 3.36269 3.38351 3.68197 3.68980 3.70094 3.71743 3.72057 3.73811 3.74601 3.75918 3.81426 3.89308 3.90257 3.90738 3.91355 3.92973 3.93513 3.93971 3.95233 3.98089 4.99864 5.00332 5.00590 5.01286 5.02063 5.03593 5.04763 5.12267 5.22451 5.34258 5.37061 5.38371 5.39567 5.41294 5.42080 5.46024 5.49893 5.50649 5.64535 5.65580 5.66004 5.66224 5.68558 5.69026 5.72240 5.74349 5.74709 49.86822 49.87284 49.88096 49.89851 49.90451 49.91705 49.94052 49.95652 49.97699 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.828195 0.461339 0.373993 0.409763 0.407965 0.319658 -0.744492 0.320429 -0.741541 0.426851 0.409332 0.317465 -0.757612 0.348365 -0.778343 0.383571 -0.741297 0.421796 -0.733954 0.406522 0.320738 -0.722691 0.316337 0.412734 -0.792490 0.393517 0.390242 -0.00000 0.7140 1.3509 2.6029 3.0183 -70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862 -10.0654 9.0572 1.0083 -1.2141 -6.0156 2.0862 69.1380 29.0887 15.5086 9.8560 11.5924 6.5715 -48.5097 -4.6179 16.3642 -9.1274 -1792.1610 -710.7925 -456.7938 -41.5454 9.6768 -20.8247 -14.1372 -10.1855 47.6923 -315.1328 -407.4952 -296.5448 -12.1115 -69.9384 32.2044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3240955 RMSD=1.038e-09 Dipole=-0.6650756,-0.7994877,-0.5732403 Quadrupole=-8.6070207,3.0583444,5.5486763,0.9895934,-3.1257712,2.5132395 PG=C01 [X(H18O9)] 0 -0.1819408003 -0.2117871142 -1.4683402851 0 -1.0405624093 0.0998985387 -1.8318876157 0 -0.3561146061 -1.0399242517 -0.9801211476 0 2.4512750771 -0.8238005219 1.0743530213 0 0.8439599907 -2.1668640214 0.4402532107 0 -2.5402012707 1.3447998339 -3.1035924158 0 2.2014444758 0.6898605129 2.0471695688 0 2.8672829054 1.3421121156 1.7967098615 0 -2.3712750362 2.7515981453 -0.2086298762 0 -1.6380739726 2.301959465 0.2672373466 0 1.3660324694 1.0044107478 1.6357618602 0 -3.1262825092 2.7058535347 0.3909439419 0 -0.1260151664 -2.3433376438 0.3480572932 0 -0.2191995268 -3.2981661034 0.244949491 0 2.4999056084 -1.6181950384 0.4996294729 0 2.5948570804 -1.255153934 -0.4054883362 0 -2.5864065626 0.8908245557 -2.2532669852 0 -2.5776841449 1.604382163 -1.5758557162 0 2.4855802092 -0.4639440716 -2.0748832825 0 1.5140513244 -0.34072638 -2.0151101289 0 2.615359951 -1.1141862913 -2.7760677467 0 -1.4541839046 -0.8227907682 2.2248633263 0 -1.0522157727 -0.9509664129 3.0928276694 0 -0.9983953336 -1.462127304 1.6338079134 0 -0.2545783567 1.2986651404 0.8826828365 0 -0.1313444402 0.8293929589 0.027206894 0 -0.7265299131 0.6350486707 1.4346872601 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF209 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 589.6004355998 27 27 27 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=141 Grimme-D3(BJ) -0.0243948698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.976988 1.578978 0.000000 3.711290 4.635988 3.485543 0.000000 2.918480 3.721863 2.174313 2.188462 0.000000 3.264721 2.327215 3.868627 6.860969 6.028530 0.000000 4.341924 5.089769 4.324090 1.816578 3.547650 7.031536 0.000000 4.730002 5.475497 4.875980 2.320784 4.271618 7.297524 0.965144 0.000000 3.893804 3.381904 4.362535 6.138934 5.911857 3.223108 5.499923 5.783643 0.000000 3.384003 3.100390 3.790450 5.210047 5.114764 3.618353 4.528678 4.853744 0.982959 0.000000 3.675705 4.316762 3.740045 2.198929 3.429108 6.151098 0.982910 1.547158 4.519061 3.546991 0.000000 4.542985 4.010263 4.856388 6.635861 6.285589 3.795753 5.932283 6.305458 0.965203 1.546997 4.962396 0.000000 2.801060 3.399700 1.875071 3.078786 0.990199 5.598619 4.183819 4.963967 5.595486 4.885861 3.884818 5.873481 0.000000 3.530225 4.066292 2.572781 3.733876 1.564703 6.177128 5.001187 5.785025 6.437143 5.777119 4.791606 6.672383 0.964890 0.000000 3.611535 4.574137 3.268166 0.981700 1.745485 6.867694 2.794831 3.252814 6.582182 5.704778 3.074821 7.096704 2.728418 3.206353 0.000000 3.151012 4.133649 3.014094 1.548099 2.147588 6.356756 3.154899 3.416092 6.383987 5.569858 3.283648 7.003951 3.025743 3.537779 0.979823 0.000000 2.759224 1.786829 3.212926 6.276243 5.326530 0.965029 6.438762 6.807988 2.772959 3.040325 5.546100 3.252330 4.824958 5.421476 6.304299 5.904659 0.000000 3.008258 2.166049 3.504658 6.181433 5.476736 1.550086 6.066526 6.410199 1.796668 2.183225 5.121265 2.320022 5.029574 5.736964 6.361962 6.025105 0.983934 0.000000 2.747207 3.579196 3.099272 3.169915 3.452646 5.439511 4.289909 4.289146 6.116507 5.490016 4.144676 6.900792 4.027802 4.553051 2.821456 1.850631 5.252834 5.492144 0.000000 1.786609 2.598802 2.248911 3.264434 3.132509 4.523578 4.246968 4.380999 5.284090 4.704125 3.893606 6.050078 3.504972 4.105908 2.987934 2.143642 4.288029 4.551779 0.981134 0.000000 3.217043 3.966264 3.472837 3.864840 3.819779 5.721337 5.166191 5.196842 6.811942 6.246876 5.051090 7.588750 4.334294 4.683059 3.316255 2.374856 5.599265 5.983212 0.965048 1.546020 0.000000 3.953692 4.180869 3.394824 4.071398 3.205126 5.854086 3.960216 4.852339 4.420317 3.691907 3.411646 4.313989 2.756537 3.401871 4.386790 4.847723 4.926668 4.647460 5.842802 5.198094 6.454100 0.000000 4.701916 5.035601 4.132963 4.045350 3.479948 6.773497 3.791045 4.722351 5.133081 4.348415 3.434307 4.997425 3.214080 3.783341 4.448307 5.062794 5.858896 5.536557 6.281594 5.748839 6.922549 0.965075 0.000000 3.442858 3.801677 2.724593 3.552559 2.305537 5.718301 3.878259 4.778469 4.799464 4.055250 3.416772 4.841971 1.786262 2.430455 3.680873 4.136790 4.813264 4.711642 5.185446 4.569960 5.712031 0.982772 1.546907 0.000000 2.795363 3.069805 2.991546 3.444306 3.662297 4.595279 2.785448 3.253206 2.789692 1.816434 1.811103 3.235533 3.683278 4.640993 4.030135 4.037407 3.929114 3.396277 4.400279 3.769995 5.238784 2.782279 3.252969 2.956252 0.000000 1.822986 2.194327 2.135317 3.240291 3.177952 3.983734 3.088952 3.519345 2.961044 2.120448 2.204590 3.552895 3.188917 4.134232 3.624548 3.459008 3.351368 3.025722 3.597193 2.871857 4.379524 3.051116 3.662747 2.929848 0.983485 0.000000 3.072666 3.324983 2.962101 3.515185 3.362447 4.938536 2.991851 3.680556 3.144115 2.229898 2.134403 3.337131 3.226789 4.140415 4.044914 4.241547 4.138305 3.664662 4.882880 4.227700 5.653186 1.810844 2.317530 2.124078 0.983786 1.540460 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3934,1.4106,.2792;1.3487,1.5577,.4586;.0053,1.0086,1.0806;-2.6944,-.4733,-.5517;-1.892,.0048,1.4274;3.52,2.3436,.169;-1.9468,-1.6626,-1.7035;-2.1114,-1.3739,-2.6097;3.4188,-.6202,-1.0935;2.4717,-.883,-1.0888;-.9982,-1.4649,-1.5391;3.8833,-1.3437,-.6549;-1.1543,-.0708,2.0836;-1.5363,.1342,2.9456;-3.0033,.1973,.0953;-2.688,1.0493,-.2718;3.1309,1.5661,.5877;3.3274,.8172,-.0194;-1.8086,2.5499,-.9041;-.9533,2.2876,-.5013;-2.0826,3.3407,-.4236;.2821,-2.3492,1.497;-.3184,-3.099,1.404;-.2826,-1.6038,1.799;.6717,-1.0844,-.9503;.5307,-.1681,-.622;.5995,-1.6273,-.1331; 0.8188013 0.5336101 0.4616684 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= 306 RedAO= T EigKep= 1.70D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324095535532 -688.324095536 1 6.859550441996e+02 -2.806669457221e+03 8.428036484081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.8402 158.14 0.0522 0.000 44 46 0.30261 45 46 0.60202 -688.035975209 2 Singlet-A 7.8901 157.14 0.0296 0.000 44 46 0.60650 45 46 -0.29061 3 Singlet-A 7.9367 156.22 0.0371 0.000 43 46 0.65851 45 46 -0.12029 4 Singlet-A 8.0088 154.81 0.0558 0.000 41 46 0.44733 42 46 0.48844 5 Singlet-A 8.0206 154.58 0.1174 0.000 37 46 0.10034 38 46 0.15347 40 46 -0.27808 41 46 0.41107 42 46 -0.40275 6 Singlet-A 8.0585 153.86 0.0627 0.000 38 46 -0.13950 40 46 0.56382 41 46 0.25729 42 46 -0.16788 7 Singlet-A 8.0956 153.15 0.0939 0.000 37 46 0.13760 38 46 -0.22432 39 46 0.60225 40 46 -0.11198 8 Singlet-A 8.1326 152.45 0.0923 0.000 37 46 0.27702 38 46 0.54685 39 46 0.17501 40 46 0.15562 9 Singlet-A 8.1721 151.72 0.1066 0.000 37 46 0.58737 38 46 -0.23102 39 46 -0.18994 39 47 -0.13441 43 47 0.10110 10 Singlet-A 8.8407 140.24 0.0092 0.000 39 46 0.14262 39 47 -0.13437 43 47 0.30750 44 47 0.28882 45 47 0.43207 11 Singlet-A 8.8783 139.65 0.0398 0.000 38 47 -0.10957 39 47 -0.11326 40 46 0.16245 40 48 -0.12161 41 47 0.18130 42 47 -0.13897 42 48 0.11819 44 47 0.39199 45 46 -0.11926 45 47 -0.24905 45 48 0.23217 12 Singlet-A 8.8855 139.54 0.0184 0.000 38 47 0.13548 39 47 -0.17137 40 47 0.26813 41 47 -0.16472 42 46 -0.14749 42 47 0.26087 42 48 0.10594 43 47 0.25132 45 47 -0.17645 45 48 0.21526 13 Singlet-A 8.9314 138.82 0.0247 0.000 40 48 0.13251 41 49 0.13779 42 46 0.12404 42 47 0.31125 42 49 0.21347 43 47 -0.26394 43 49 -0.13529 44 47 0.24241 44 48 0.13638 44 49 0.12492 45 47 -0.11371 45 48 -0.13152 14 Singlet-A 8.9585 138.40 0.0087 0.000 39 46 -0.10327 39 47 0.20441 40 47 0.30568 40 48 -0.15440 41 48 -0.12601 42 48 0.11597 43 47 -0.17316 44 47 0.12110 45 47 0.33935 45 48 0.19719 15 Singlet-A 8.9870 137.96 0.0182 0.000 39 47 0.10283 40 48 -0.10987 41 46 0.13443 41 47 0.36199 41 48 0.20190 42 47 0.16211 42 48 0.12947 42 49 0.11247 43 47 0.11054 43 49 -0.15477 44 47 -0.15170 44 48 -0.23520 44 49 0.19722 16 Singlet-A 9.0074 137.65 0.0406 0.000 39 47 0.45588 40 47 0.10118 41 47 -0.11086 41 48 0.11108 42 48 -0.12176 43 47 0.27877 44 47 0.26190 45 47 -0.14631 17 Singlet-A 9.0222 137.42 0.0212 0.000 38 47 -0.24905 39 47 0.16070 40 48 0.12169 41 47 0.18462 41 48 -0.10462 43 47 0.22177 43 48 -0.16723 44 47 -0.20218 44 48 0.33055 45 48 0.16832 18 Singlet-A 9.0576 136.88 0.0039 0.000 40 47 -0.19455 40 48 0.16999 41 48 0.22707 42 48 -0.10967 43 47 -0.10075 44 48 -0.11934 45 47 0.10775 45 48 0.51448 45 49 0.12472 19 Singlet-A 9.1153 136.02 0.0135 0.000 37 47 0.12130 38 47 0.24269 38 48 0.10044 41 47 0.12249 43 48 0.22739 44 48 0.40308 45 49 0.28682 20 Singlet-A 9.1303 135.79 0.0222 0.000 37 47 0.27663 37 49 -0.16099 41 48 -0.15080 43 48 -0.26673 44 48 -0.23065 45 49 0.39132 PT2655.500S Sat Oct 1 21:19:39 2022 -19.12839 -19.12456 -19.12379 -19.12377 -19.12332 -19.12292 -19.12051 -19.12013 -19.11300 -1.02845 -1.01961 -1.01612 -1.01441 -1.00983 -1.00713 -1.00417 -0.99363 -0.99170 -0.54824 -0.53695 -0.53661 -0.53183 -0.53065 -0.52669 -0.52313 -0.52265 -0.51952 -0.43311 -0.42435 -0.41838 -0.40818 -0.40364 -0.39543 -0.39143 -0.38845 -0.37229 -0.32884 -0.32701 -0.32518 -0.32337 -0.32242 -0.32178 -0.31985 -0.31767 -0.31532 0.00441 0.03646 0.04406 0.05053 0.07022 0.07643 0.08748 0.10181 0.10990 0.11621 0.11962 0.13564 0.13832 0.14056 0.14433 0.14924 0.16057 0.16346 0.16871 0.17585 0.17939 0.19009 0.19408 0.19856 0.20093 0.20413 0.21960 0.22048 0.23196 0.23752 0.24691 0.24853 0.25430 0.26095 0.26395 0.27222 0.27560 0.27694 0.27916 0.28204 0.28602 0.28960 0.29769 0.30709 0.34834 0.36198 0.37151 0.38386 0.40226 0.43050 0.45478 0.46855 0.48586 0.50323 0.50602 0.51161 0.52269 0.54006 0.54425 0.55009 0.55691 0.56405 0.58387 0.59041 0.59883 0.61709 0.63298 0.64058 0.66101 0.66225 0.67650 0.68691 0.92028 0.93565 0.94737 0.96728 0.98087 0.98758 0.99140 0.99466 0.99856 1.00867 1.02236 1.04127 1.04481 1.04959 1.06220 1.06575 1.07438 1.07776 1.08149 1.09024 1.10079 1.10799 1.11619 1.14078 1.14849 1.16516 1.19315 1.20010 1.25084 1.25889 1.26686 1.27238 1.27777 1.29099 1.30058 1.30985 1.31804 1.33348 1.34291 1.34918 1.36636 1.37631 1.38937 1.41228 1.42334 1.42679 1.43155 1.44173 1.45119 1.48020 1.48758 1.51773 1.53929 1.54552 1.57982 1.58302 1.60181 1.62229 1.62639 1.64644 1.66144 1.67234 1.68988 1.72438 1.73585 1.74361 1.76847 1.77858 1.78272 1.79936 1.82684 1.87718 2.01743 2.02759 2.03184 2.03429 2.04718 2.05506 2.21791 2.25583 2.26420 2.27461 2.30036 2.32303 2.33377 2.34884 2.37618 2.42262 2.44211 2.53739 2.54300 2.57946 2.58699 2.59257 2.59742 2.61396 2.68656 2.69827 2.71416 2.72541 2.73058 2.74301 2.75217 2.78487 2.79569 2.81774 2.83765 2.85749 3.07411 3.07568 3.08219 3.08711 3.09175 3.09935 3.10084 3.11789 3.12222 3.13162 3.13730 3.14053 3.15673 3.16733 3.18135 3.18462 3.20704 3.22228 3.28806 3.30072 3.30414 3.31417 3.31906 3.32519 3.34824 3.36269 3.38351 3.68197 3.68980 3.70094 3.71743 3.72057 3.73811 3.74601 3.75918 3.81426 3.89308 3.90257 3.90738 3.91355 3.92973 3.93513 3.93971 3.95233 3.98089 4.99864 5.00332 5.00590 5.01286 5.02063 5.03593 5.04763 5.12267 5.22451 5.34258 5.37061 5.38371 5.39567 5.41294 5.42080 5.46024 5.49893 5.50649 5.64535 5.65580 5.66004 5.66224 5.68558 5.69026 5.72240 5.74349 5.74709 49.86822 49.87284 49.88096 49.89851 49.90451 49.91705 49.94052 49.95652 49.97699 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.828195 0.461339 0.373993 0.409763 0.407965 0.319658 -0.744492 0.320429 -0.741541 0.426851 0.409332 0.317465 -0.757612 0.348365 -0.778343 0.383571 -0.741297 0.421796 -0.733954 0.406522 0.320738 -0.722691 0.316337 0.412734 -0.792490 0.393517 0.390242 -0.00000 0.7140 1.3509 2.6029 3.0183 -70.0205 -50.8979 -58.9468 -1.2141 -6.0156 2.0862 -10.0654 9.0572 1.0083 -1.2141 -6.0156 2.0862 69.1380 29.0887 15.5086 9.8560 11.5924 6.5715 -48.5097 -4.6179 16.3642 -9.1274 -1792.1610 -710.7925 -456.7938 -41.5454 9.6768 -20.8247 -14.1372 -10.1855 47.6923 -315.1328 -407.4952 -296.5448 -12.1115 -69.9384 32.2044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3240955 RMSD=1.038e-09 PG=C01 [X(H18O9)] 0 -0.1819408003 -0.2117871142 -1.4683402851 0 -1.0405624093 0.0998985387 -1.8318876157 0 -0.3561146061 -1.0399242517 -0.9801211476 0 2.4512750771 -0.8238005219 1.0743530213 0 0.8439599907 -2.1668640214 0.4402532107 0 -2.5402012707 1.3447998339 -3.1035924158 0 2.2014444758 0.6898605129 2.0471695688 0 2.8672829054 1.3421121156 1.7967098615 0 -2.3712750362 2.7515981453 -0.2086298762 0 -1.6380739726 2.301959465 0.2672373466 0 1.3660324694 1.0044107478 1.6357618602 0 -3.1262825092 2.7058535347 0.3909439419 0 -0.1260151664 -2.3433376438 0.3480572932 0 -0.2191995268 -3.2981661034 0.244949491 0 2.4999056084 -1.6181950384 0.4996294729 0 2.5948570804 -1.255153934 -0.4054883362 0 -2.5864065626 0.8908245557 -2.2532669852 0 -2.5776841449 1.604382163 -1.5758557162 0 2.4855802092 -0.4639440716 -2.0748832825 0 1.5140513244 -0.34072638 -2.0151101289 0 2.615359951 -1.1141862913 -2.7760677467 0 -1.4541839046 -0.8227907682 2.2248633263 0 -1.0522157727 -0.9509664129 3.0928276694 0 -0.9983953336 -1.462127304 1.6338079134 0 -0.2545783567 1.2986651404 0.8826828365 0 -0.1313444402 0.8293929589 0.027206894 0 -0.7265299131 0.6350486707 1.4346872601 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1819,-.2118,-1.4683;-1.0406,.0999,-1.8319;-.3561,-1.0399,-.9801;2.4513,-.8238,1.0744;.844,-2.1669,.4403;-2.5402,1.3448,-3.1036;2.2014,.6899,2.0472;2.8673,1.3421,1.7967;-2.3713,2.7516,-.2086;-1.6381,2.302,.2672;1.366,1.0044,1.6358;-3.1263,2.7059,.3909;-.126,-2.3433,.3481;-.2192,-3.2982,.2449;2.4999,-1.6182,.4996;2.5949,-1.2552,-.4055;-2.5864,.8908,-2.2533;-2.5777,1.6044,-1.5759;2.4856,-.4639,-2.0749;1.5141,-.3407,-2.0151;2.6154,-1.1142,-2.7761;-1.4542,-.8228,2.2249;-1.0522,-.951,3.0928;-.9984,-1.4621,1.6338;-.2546,1.2987,.8827;-.1313,.8294,.0272;-.7265,.635,1.4347; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 9Agua-solo CONF209 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 567 A 513 A 513 720 567 45 45 589.6004355998 27 27 27 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=141 Grimme-D3(BJ) -0.0243948698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.976988 1.578978 0.000000 3.711290 4.635988 3.485543 0.000000 2.918480 3.721863 2.174313 2.188462 0.000000 3.264721 2.327215 3.868627 6.860969 6.028530 0.000000 4.341924 5.089769 4.324090 1.816578 3.547650 7.031536 0.000000 4.730002 5.475497 4.875980 2.320784 4.271618 7.297524 0.965144 0.000000 3.893804 3.381904 4.362535 6.138934 5.911857 3.223108 5.499923 5.783643 0.000000 3.384003 3.100390 3.790450 5.210047 5.114764 3.618353 4.528678 4.853744 0.982959 0.000000 3.675705 4.316762 3.740045 2.198929 3.429108 6.151098 0.982910 1.547158 4.519061 3.546991 0.000000 4.542985 4.010263 4.856388 6.635861 6.285589 3.795753 5.932283 6.305458 0.965203 1.546997 4.962396 0.000000 2.801060 3.399700 1.875071 3.078786 0.990199 5.598619 4.183819 4.963967 5.595486 4.885861 3.884818 5.873481 0.000000 3.530225 4.066292 2.572781 3.733876 1.564703 6.177128 5.001187 5.785025 6.437143 5.777119 4.791606 6.672383 0.964890 0.000000 3.611535 4.574137 3.268166 0.981700 1.745485 6.867694 2.794831 3.252814 6.582182 5.704778 3.074821 7.096704 2.728418 3.206353 0.000000 3.151012 4.133649 3.014094 1.548099 2.147588 6.356756 3.154899 3.416092 6.383987 5.569858 3.283648 7.003951 3.025743 3.537779 0.979823 0.000000 2.759224 1.786829 3.212926 6.276243 5.326530 0.965029 6.438762 6.807988 2.772959 3.040325 5.546100 3.252330 4.824958 5.421476 6.304299 5.904659 0.000000 3.008258 2.166049 3.504658 6.181433 5.476736 1.550086 6.066526 6.410199 1.796668 2.183225 5.121265 2.320022 5.029574 5.736964 6.361962 6.025105 0.983934 0.000000 2.747207 3.579196 3.099272 3.169915 3.452646 5.439511 4.289909 4.289146 6.116507 5.490016 4.144676 6.900792 4.027802 4.553051 2.821456 1.850631 5.252834 5.492144 0.000000 1.786609 2.598802 2.248911 3.264434 3.132509 4.523578 4.246968 4.380999 5.284090 4.704125 3.893606 6.050078 3.504972 4.105908 2.987934 2.143642 4.288029 4.551779 0.981134 0.000000 3.217043 3.966264 3.472837 3.864840 3.819779 5.721337 5.166191 5.196842 6.811942 6.246876 5.051090 7.588750 4.334294 4.683059 3.316255 2.374856 5.599265 5.983212 0.965048 1.546020 0.000000 3.953692 4.180869 3.394824 4.071398 3.205126 5.854086 3.960216 4.852339 4.420317 3.691907 3.411646 4.313989 2.756537 3.401871 4.386790 4.847723 4.926668 4.647460 5.842802 5.198094 6.454100 0.000000 4.701916 5.035601 4.132963 4.045350 3.479948 6.773497 3.791045 4.722351 5.133081 4.348415 3.434307 4.997425 3.214080 3.783341 4.448307 5.062794 5.858896 5.536557 6.281594 5.748839 6.922549 0.965075 0.000000 3.442858 3.801677 2.724593 3.552559 2.305537 5.718301 3.878259 4.778469 4.799464 4.055250 3.416772 4.841971 1.786262 2.430455 3.680873 4.136790 4.813264 4.711642 5.185446 4.569960 5.712031 0.982772 1.546907 0.000000 2.795363 3.069805 2.991546 3.444306 3.662297 4.595279 2.785448 3.253206 2.789692 1.816434 1.811103 3.235533 3.683278 4.640993 4.030135 4.037407 3.929114 3.396277 4.400279 3.769995 5.238784 2.782279 3.252969 2.956252 0.000000 1.822986 2.194327 2.135317 3.240291 3.177952 3.983734 3.088952 3.519345 2.961044 2.120448 2.204590 3.552895 3.188917 4.134232 3.624548 3.459008 3.351368 3.025722 3.597193 2.871857 4.379524 3.051116 3.662747 2.929848 0.983485 0.000000 3.072666 3.324983 2.962101 3.515185 3.362447 4.938536 2.991851 3.680556 3.144115 2.229898 2.134403 3.337131 3.226789 4.140415 4.044914 4.241547 4.138305 3.664662 4.882880 4.227700 5.653186 1.810844 2.317530 2.124078 0.983786 1.540460 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3934,1.4106,.2792;1.3487,1.5577,.4586;.0053,1.0086,1.0806;-2.6944,-.4733,-.5517;-1.892,.0048,1.4274;3.52,2.3436,.169;-1.9468,-1.6626,-1.7035;-2.1114,-1.3739,-2.6097;3.4188,-.6202,-1.0935;2.4717,-.883,-1.0888;-.9982,-1.4649,-1.5391;3.8833,-1.3437,-.6549;-1.1543,-.0708,2.0836;-1.5363,.1342,2.9456;-3.0033,.1973,.0953;-2.688,1.0493,-.2718;3.1309,1.5661,.5877;3.3274,.8172,-.0194;-1.8086,2.5499,-.9041;-.9533,2.2876,-.5013;-2.0826,3.3407,-.4236;.2821,-2.3492,1.497;-.3184,-3.099,1.404;-.2826,-1.6038,1.799;.6717,-1.0844,-.9503;.5307,-.1681,-.622;.5995,-1.6273,-.1331; 0.8188013 0.5336101 0.4616684 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= 513 RedAO= T EigKep= 1.08D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331160622747 -688.348797245350 -0.017636622603 -688.348877662770 -0.000080417420 -688.348893272580 -0.000015609810 -688.348901689621 -0.000008417041 -688.348901746771 -0.000000057150 -688.348901763825 -0.000000017054 -688.348901764127 -0.000000000302 -688.348901764 8 6.858924843693e+02 -2.806838706687e+03 8.430106514763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT782.900S Sat Oct 1 21:21:17 2022 -19.12805 -19.12437 -19.12356 -19.12356 -19.12306 -19.12279 -19.12027 -19.11982 -19.11274 -1.02740 -1.01856 -1.01503 -1.01332 -1.00874 -1.00603 -1.00305 -0.99245 -0.99059 -0.54717 -0.53576 -0.53549 -0.53069 -0.52946 -0.52549 -0.52203 -0.52148 -0.51837 -0.43314 -0.42449 -0.41852 -0.40836 -0.40377 -0.39562 -0.39171 -0.38868 -0.37253 -0.32904 -0.32721 -0.32546 -0.32361 -0.32265 -0.32200 -0.32001 -0.31774 -0.31550 0.00356 0.03514 0.04257 0.04876 0.06840 0.07477 0.08638 0.10038 0.10895 0.11463 0.11881 0.13424 0.13715 0.13931 0.14263 0.14786 0.15913 0.16188 0.16731 0.17412 0.17753 0.18772 0.19119 0.19595 0.19747 0.20231 0.21579 0.21668 0.22794 0.23335 0.24339 0.24428 0.25044 0.25823 0.26056 0.26800 0.27289 0.27363 0.27603 0.27725 0.28318 0.28707 0.28941 0.29485 0.33314 0.34806 0.35694 0.36873 0.39206 0.41406 0.43844 0.45344 0.46358 0.47173 0.48043 0.48517 0.49144 0.50223 0.50635 0.52377 0.52722 0.53519 0.54132 0.54761 0.55411 0.55666 0.56054 0.57384 0.57817 0.59635 0.60902 0.61836 0.63736 0.64799 0.65558 0.66803 0.67883 0.68369 0.70177 0.70810 0.71381 0.72090 0.72740 0.73364 0.74802 0.75251 0.76225 0.77981 0.79154 0.80753 0.81223 0.81758 0.83090 0.83744 0.84222 0.84617 0.85326 0.86403 0.86776 0.87866 0.88834 0.89686 0.89925 0.91224 0.92277 0.93029 0.94232 0.95211 0.96117 0.96643 0.97186 0.97711 0.98658 0.98788 1.00350 1.01112 1.02146 1.02505 1.02943 1.03839 1.04611 1.05402 1.06363 1.06854 1.07625 1.08219 1.08568 1.09072 1.09758 1.11412 1.11707 1.12338 1.12738 1.13831 1.14520 1.15187 1.15841 1.17235 1.18656 1.19405 1.20447 1.21366 1.22293 1.23580 1.23818 1.24822 1.27169 1.28502 1.29509 1.31300 1.31546 1.33119 1.34489 1.35538 1.35869 1.36500 1.38209 1.38709 1.39893 1.41473 1.43209 1.44359 1.45184 1.47296 1.49787 1.51172 1.51681 1.52742 1.54163 1.55099 1.55497 1.55924 1.57752 1.59881 1.60614 1.60742 1.61755 1.63446 1.65107 1.65713 1.67508 1.69316 1.73090 1.77436 1.78899 1.79721 1.82739 1.84900 1.87088 1.87693 1.90476 1.92198 1.94106 2.03353 2.07120 2.14406 2.16712 2.17936 2.18561 2.19516 2.21576 2.23206 2.29201 2.30257 2.31962 2.34492 2.37585 2.69824 2.71284 2.72260 2.73098 2.74372 2.75374 2.76439 2.77812 2.78728 2.79497 2.81372 2.81545 2.83880 2.88861 2.90406 2.95467 2.99114 3.04065 3.08261 3.11345 3.12625 3.13456 3.15171 3.16734 3.17558 3.18700 3.21489 3.23463 3.24381 3.25190 3.26947 3.27779 3.29334 3.31054 3.31920 3.32854 3.33484 3.34556 3.35416 3.36954 3.37715 3.39877 3.40740 3.42162 3.43972 3.45990 3.46867 3.47356 3.47456 3.48568 3.49524 3.51095 3.52421 3.53108 3.54100 3.54652 3.56022 3.56674 3.58489 3.59096 3.62564 3.65587 3.76950 3.78032 3.78839 3.80290 3.83596 3.83892 3.84723 3.91287 3.92411 3.98498 4.01476 4.02754 4.03859 4.05211 4.05803 4.08045 4.12704 4.14066 4.15684 4.17569 4.18181 4.19367 4.20155 4.21243 4.22997 4.24616 4.27041 4.28106 4.31053 4.32182 4.32838 4.34190 4.35058 4.36712 4.38079 4.41503 4.46593 4.63462 4.64138 4.64667 4.65147 4.65542 4.65719 4.74210 4.76002 4.79459 4.83630 4.84263 4.85531 4.88275 4.88343 4.89997 4.90801 4.92159 4.95236 5.01515 5.01925 5.02991 5.03380 5.04432 5.04789 5.04971 5.14303 5.14822 5.15370 5.15914 5.17623 5.20243 5.21790 5.22093 5.22888 5.23674 5.26767 5.27456 5.28190 5.29092 5.30404 5.30640 5.31825 5.32478 5.33558 5.34326 5.34843 5.35321 5.36163 5.37427 5.38322 5.39573 5.40111 5.40701 5.42477 5.43487 5.43667 5.45272 5.45633 5.46059 5.47822 5.48669 5.56626 5.57252 5.58453 5.58828 5.59562 5.60065 5.60159 5.60707 5.61782 5.62460 5.64037 5.65016 5.66395 5.68066 5.69882 5.72207 5.73391 5.73851 5.75731 5.76120 5.77259 5.80282 5.80828 5.86903 5.89719 5.91947 5.92345 5.95292 5.97965 6.92503 6.93952 6.94695 6.95603 6.97244 6.98187 6.99167 6.99738 7.00377 7.00699 7.01298 7.03386 7.05485 7.06684 7.08269 7.10919 7.11479 7.18083 14.35280 14.36122 14.36443 14.36879 14.37372 14.38119 14.38411 14.38733 14.39055 14.39223 14.39547 14.39761 14.40805 14.41430 14.41643 14.42613 14.44448 14.44955 14.45981 14.46237 14.46756 14.46777 14.48071 14.48327 14.50393 14.53009 14.54970 14.66749 14.67081 14.67555 14.67581 14.68231 14.68997 14.70044 14.73980 14.79089 15.06018 15.06128 15.06498 15.06798 15.07050 15.07147 15.07913 15.08177 15.08659 49.99833 50.01030 50.01246 50.01508 50.02764 50.04448 50.06380 50.07708 50.10210 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.836588 0.478869 0.378731 0.447711 0.477791 0.294713 -0.787770 0.297152 -0.781842 0.485627 0.478092 0.289473 -0.769557 0.307112 -0.856869 0.424799 -0.787395 0.490819 -0.773884 0.458704 0.291291 -0.779329 0.289536 0.474837 -0.882593 0.453671 0.436898 -0.00000 0.7173 1.2797 2.5206 2.9164 -68.8581 -50.7110 -58.3358 -1.1363 -5.7457 1.9797 -9.5565 8.5906 0.9659 -1.1363 -5.7457 1.9797 66.5767 27.5699 15.2244 9.4299 11.2146 6.1704 -46.8119 -3.8932 15.7427 -8.9344 -1771.8969 -710.7012 -454.6725 -40.0692 7.2593 -19.7791 -14.4236 -9.5959 46.6189 -312.7200 -401.5365 -294.6259 -11.6547 -65.4865 30.8761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3489018 RMSD=7.275e-09 Dipole=-0.6546845,-0.7675963,-0.5465515 Quadrupole=-8.1961306,2.9284341,5.2676965,0.9338548,-2.9605246,2.3739082 PG=C01 [X(H18O9)] 0 -0.1819408003 -0.2117871142 -1.4683402851 0 -1.0405624093 0.0998985387 -1.8318876157 0 -0.3561146061 -1.0399242517 -0.9801211476 0 2.4512750771 -0.8238005219 1.0743530213 0 0.8439599907 -2.1668640214 0.4402532107 0 -2.5402012707 1.3447998339 -3.1035924158 0 2.2014444758 0.6898605129 2.0471695688 0 2.8672829054 1.3421121156 1.7967098615 0 -2.3712750362 2.7515981453 -0.2086298762 0 -1.6380739726 2.301959465 0.2672373466 0 1.3660324694 1.0044107478 1.6357618602 0 -3.1262825092 2.7058535347 0.3909439419 0 -0.1260151664 -2.3433376438 0.3480572932 0 -0.2191995268 -3.2981661034 0.244949491 0 2.4999056084 -1.6181950384 0.4996294729 0 2.5948570804 -1.255153934 -0.4054883362 0 -2.5864065626 0.8908245557 -2.2532669852 0 -2.5776841449 1.604382163 -1.5758557162 0 2.4855802092 -0.4639440716 -2.0748832825 0 1.5140513244 -0.34072638 -2.0151101289 0 2.615359951 -1.1141862913 -2.7760677467 0 -1.4541839046 -0.8227907682 2.2248633263 0 -1.0522157727 -0.9509664129 3.0928276694 0 -0.9983953336 -1.462127304 1.6338079134 0 -0.2545783567 1.2986651404 0.8826828365 0 -0.1313444402 0.8293929589 0.027206894 0 -0.7265299131 0.6350486707 1.4346872601