Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF89 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:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6625,-1.4444;-.8718,2.5721,.9396;-.1341,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3197;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6526;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211498/Gau-11590.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211498/" 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 CONF89 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 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.9823 0.9624 1.8879 1.8546 1.7641 0.9758 1.8316 0.9934 1.6761 0.9743 0.9625 1.9457 0.9838 0.9704 0.9801 1.8197 1.7446 1.821 0.9626 1.7427 1.8483 0.9805 0.9829 1.6699 1.7576 0.9623 0.9941 0.9821 0.9621 0.9749 0.9755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 105.5283 96.0573 99.444 118.4487 118.3963 113.4892 117.5154 94.5535 98.3127 133.198 106.0394 101.4815 103.3602 95.1762 94.9532 161.5517 105.6603 110.6143 97.0062 113.58 113.8036 114.4888 102.2885 103.6801 98.2997 104.6235 98.5159 104.8972 94.0364 125.1199 111.1067 117.4014 99.8494 106.4344 98.9001 103.4803 104.3166 96.1328 95.9495 103.7014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 13 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 27 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.3387 173.9376 166.9643 170.3585 173.4371 170.2256 177.0645 171.7744 174.6763 169.0661 173.1253 182.9191 174.2708 182.7137 176.7541 170.7779 186.7442 177.978 182.3885 181.4284 180.8715 181.4846 171.9632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 24 24.8076 -121.23 136.9753 -97.1225 116.8399 15.0452 149.0603 3.0227 -98.772 -128.4818 -23.0665 121.4555 -133.1292 -27.3483 78.0671 2.7402 98.8947 115.7519 -148.0937 -96.4769 -0.3225 93.5172 -132.3342 -17.9796 -145.4716 -11.3231 103.0315 -1.2585 132.8901 -112.7553 6.7188 109.9636 -96.8281 6.4167 -2.3294 -106.3972 93.0218 -11.046 -150.4111 104.2117 -24.628 -130.0052 93.1736 -12.2036 51.9083 157.3564 171.3703 -83.1816 -55.2412 50.2069 10.4147 -85.959 -99.3041 164.3222 125.0718 28.698 -100.0015 133.0052 0.7516 -0.2282 -127.2214 100.5249 -45.7176 179.0049 53.7314 46.2993 -50.0518 -76.7676 19.3499 141.1994 30.0753 126.1928 -111.9577 54.7018 -52.1007 -47.5219 -154.3244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.6310191771 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= 2.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00100 0.00153 0.00328 0.00413 0.00430 0.00512 0.00569 0.00594 0.00707 0.00979 0.01053 0.01166 0.01333 0.01598 0.01870 0.02334 0.02561 0.02942 0.03193 0.03308 0.03628 0.03761 0.03943 0.04071 0.04149 0.04367 0.04489 0.04514 0.04586 0.04684 0.04965 0.05146 0.05275 0.05416 0.05467 0.05557 0.05716 0.05819 0.05906 0.06077 0.06155 0.06220 0.06379 0.06522 0.06608 0.06769 0.06915 0.07112 0.07381 0.07600 0.07839 0.08322 0.08413 0.09901 0.09982 0.14067 0.37880 0.40056 0.41524 0.45440 0.46718 0.48127 0.48325 0.49191 0.49711 0.50025 0.50417 0.51975 0.53266 0.54943 0.54973 0.54992 0.55225 0.63493 -5.73942487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.85798 1.82384 3.48600 3.48191 3.39110 1.85034 3.45446 1.87185 3.28143 1.84927 1.82361 3.51527 1.85903 1.84572 1.85344 3.48872 3.37809 3.50583 1.82403 3.33194 3.49249 1.85479 1.85658 3.27248 3.39052 1.82342 1.87228 1.85976 1.82367 1.84891 1.84865 1.85203 1.73258 1.79145 2.08154 2.10050 1.84641 2.09132 1.59326 1.75244 2.24609 1.86107 1.85234 1.81150 1.62470 1.65772 2.88808 1.85249 1.92500 1.70339 2.01531 2.06781 1.87180 1.83694 1.81401 1.71349 1.83676 1.71690 1.86415 1.59897 2.16626 1.90043 2.12759 1.76417 1.86018 1.75175 1.90755 1.83591 1.63470 1.69129 1.82918 2.91015 2.99881 3.00216 2.95717 2.92460 3.01819 2.96356 3.07317 2.97923 3.04947 2.99979 3.07602 3.21023 3.07076 3.19310 3.06087 2.93815 3.27593 3.10539 3.13442 3.19326 3.21258 3.23376 2.99188 0.31213 -2.10517 2.32503 -1.86165 2.00424 0.15125 2.56329 0.14598 -1.70700 -2.22729 -0.34418 2.08242 -2.31766 -0.39901 1.48410 0.00174 1.68648 2.02936 -2.56908 -1.78645 -0.10171 1.65123 -2.30330 -0.24829 -2.44788 -0.11922 1.93578 0.05181 2.38046 -1.84772 0.13444 1.98926 -1.67832 0.17650 -0.01372 -1.84601 1.61182 -0.22047 -2.62039 1.81359 -0.37043 -2.21963 1.53966 -0.30955 0.90043 2.86473 3.00207 -1.31682 -0.91525 1.04905 0.24701 -1.39472 -1.70067 2.94079 2.21915 0.57742 -1.82323 2.18250 -0.05526 -0.06662 -2.34408 1.70135 -1.00599 2.99177 0.76065 0.95185 -0.72190 -1.31523 0.31413 2.54756 0.56312 2.19248 -1.85727 0.88892 -1.03375 -0.90934 -2.83201 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 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0.00048 -0.00032 0.00001 0.00019 0.00009 -0.00058 -0.00089 0.00019 0.00014 0.00079 -0.00011 0.00034 0.00015 -0.00004 -0.00058 0.00131 0.00019 0.00013 0.00034 0.00003 -0.00037 0.00109 0.00027 -0.00074 0.00005 -0.00060 -0.00057 0.00058 0.00040 0.00377 0.00146 0.00275 0.00241 0.00009 0.00139 0.00369 0.00138 0.00267 -0.00006 -0.00131 -0.00094 -0.00219 0.00013 -0.00112 -0.00061 -0.00036 -0.00066 -0.00040 -0.00144 -0.00118 0.00113 0.00078 -0.00028 0.00060 0.00025 -0.00080 0.00138 0.00103 -0.00002 0.00149 -0.00039 0.00164 -0.00024 -0.00038 -0.00047 -0.00017 -0.00026 -0.00200 -0.00166 0.00170 0.00203 0.00019 0.00052 -0.00119 -0.00071 0.00158 0.00206 -0.00039 0.00009 0.00020 0.00007 0.00114 0.00101 0.00118 0.00105 -0.00096 0.00075 -0.00077 -0.00092 0.00079 -0.00073 -0.00212 -0.00343 -0.00334 0.00136 0.00126 -0.00003 0.00074 -0.00118 -0.00041 0.00036 -0.00156 0.00139 0.00136 0.00215 0.00212 0.00001 -0.00001 0.00267 0.00024 -0.00066 -0.00003 0.00077 0.00002 -0.00069 -0.00018 -0.00001 -0.00216 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0.00014 -0.00041 -0.00010 0.00009 -0.00008 0.00034 -0.00014 -0.00010 -0.00028 -0.00025 -0.00025 -0.00033 0.00073 0.00005 0.00024 -0.00013 -0.00011 0.00026 -0.00030 -0.00010 0.00030 0.00024 0.00033 0.00024 0.00020 0.00060 0.00051 0.00046 0.00035 0.00026 0.00022 0.00037 0.00011 0.00077 0.00051 0.00016 -0.00009 -0.00073 -0.00063 -0.00094 -0.00085 -0.00037 -0.00028 -0.00001 -0.00026 -0.00019 -0.00024 -0.00049 -0.00041 0.00029 0.00005 0.00012 -0.00018 -0.00042 -0.00019 -0.00043 0.00045 0.00045 0.00009 0.00009 0.00030 0.00022 0.00039 0.00031 0.00048 0.00040 -0.00056 -0.00017 -0.00058 -0.00019 -0.00057 -0.00018 0.00010 -0.00007 0.00005 -0.00012 0.00009 -0.00008 -0.00050 -0.00025 -0.00041 -0.00007 0.00019 0.00003 0.00028 0.00033 0.00003 -0.00042 -0.00010 0.00033 -0.00005 -0.00002 0.00029 -0.00009 -0.00006 0.00067 0.00080 0.00050 0.00063 1.85802 1.82384 3.48636 3.48191 3.39081 1.85033 3.45453 1.87182 3.28164 1.84927 1.82361 3.51479 1.85902 1.84574 1.85342 3.48918 3.37818 3.50569 1.82403 3.33235 3.49239 1.85475 1.85658 3.27248 3.39054 1.82342 1.87227 1.85974 1.82369 1.84890 1.84866 1.85192 1.73227 1.79135 2.08149 2.10071 1.84663 2.09133 1.59300 1.75227 2.24638 1.86104 1.85240 1.81153 1.62437 1.65749 2.88828 1.85249 1.92498 1.70337 2.01525 2.06780 1.87190 1.83664 1.81401 1.71397 1.83669 1.71711 1.86393 1.59855 2.16631 1.90064 2.12760 1.76436 1.86016 1.75163 1.90802 1.83573 1.63480 1.69142 1.82916 2.91095 2.99897 3.00229 2.95677 2.92450 3.01828 2.96348 3.07350 2.97909 3.04937 2.99951 3.07578 3.20998 3.07043 3.19383 3.06092 2.93839 3.27580 3.10528 3.13467 3.19296 3.21248 3.23406 2.99212 0.31246 -2.10493 2.32523 -1.86105 2.00474 0.15171 2.56364 0.14624 -1.70679 -2.22692 -0.34407 2.08319 -2.31715 -0.39885 1.48400 0.00101 1.68585 2.02841 -2.56993 -1.78682 -0.10198 1.65122 -2.30356 -0.24848 -2.44812 -0.11971 1.93537 0.05210 2.38051 -1.84759 0.13426 1.98884 -1.67851 0.17607 -0.01327 -1.84556 1.61191 -0.22038 -2.62009 1.81382 -0.37004 -2.21932 1.54013 -0.30915 0.89987 2.86455 3.00149 -1.31701 -0.91582 1.04887 0.24711 -1.39478 -1.70062 2.94068 2.21923 0.57734 -1.82373 2.18225 -0.05566 -0.06669 -2.34390 1.70138 -1.00571 2.99210 0.76067 0.95143 -0.72200 -1.31490 0.31408 2.54754 0.56341 2.19239 -1.85733 0.88958 -1.03295 -0.90884 -2.83138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001374 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.401559e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.9832 0.9651 1.8447 1.8425 1.7945 0.9792 1.828 0.9905 1.7365 0.9786 0.965 1.8602 0.9838 0.9767 0.9808 1.8462 1.7876 1.8552 0.9652 1.7632 1.8481 0.9815 0.9825 1.7317 1.7942 0.9649 0.9908 0.9841 0.965 0.9784 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 106.1134 99.2695 102.6425 119.2632 120.3499 105.7916 119.8236 91.2874 100.4073 128.6916 106.6315 106.1314 103.7911 93.0887 94.9805 165.4745 106.1398 110.2945 97.597 115.4686 118.4766 107.2463 105.2491 103.9352 98.1755 105.2386 98.3714 106.8079 91.614 124.1173 108.8867 121.9018 101.0794 106.5805 100.3678 109.2944 105.1899 93.6613 96.9038 104.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.7394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8189 172.0109 169.4336 167.5672 172.9294 169.7993 176.0795 170.6972 174.7217 171.8756 176.2432 183.9326 175.9416 182.9514 175.3747 168.3436 187.6972 177.9258 179.5889 182.9606 184.0675 185.2806 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 17.884 -120.6173 133.2143 -106.6645 114.8342 8.6658 146.8655 8.3643 -97.8041 -127.6142 -19.72 119.3136 -132.7922 -22.8618 85.0324 0.0995 96.6283 116.2735 -147.1977 -102.3561 -5.8273 94.6084 -131.9693 -14.2262 -140.2531 -6.8309 110.9123 2.9683 136.3905 -105.8664 7.7029 113.9763 -96.1606 10.1128 -0.7861 -105.7687 92.3504 -12.6323 -150.1374 103.9112 -21.224 -127.1755 88.2158 -17.7357 51.5908 164.1367 172.0058 -75.4483 -52.44 60.1059 14.1526 -79.9113 -97.4411 168.495 127.1477 33.0838 -104.4632 125.0479 -3.166 -3.817 -134.3059 97.4802 -57.6391 171.4157 43.5819 54.5369 -41.3617 -75.3572 17.9985 145.9645 32.2643 125.6201 -106.4139 50.9311 -59.2296 -52.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263706234 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:2.1827,.1385,.717;1.9759,.916,.1533;3.0997,.2518,.9859;-1.5603,.5102,-1.2852;-1.9591,-.5706,.4841;1.7825,-1.1657,-.5879;1.2978,2.149,-.9106;1.9124,2.6626,-1.4444;-.8718,2.5721,.9396;-.1342,2.638,.3126;.8264,1.5537,-1.536;-.5664,1.8942,1.5782;-1.7035,-1.2549,1.1573;-2.5194,-1.4913,1.6101;-2.2311,.6807,-.5974;-1.8424,1.4104,-.0703;1.412,-1.6918,-1.3195;.7776,-2.3057,-.8873;-.067,.2764,-2.3196;-.0577,.2553,-3.2816;.4592,-.5103,-2.0159;-.3986,-3.3128,-.0558;-.9156,-2.6064,.3896;.1124,-3.7162,.6527;.0488,.4671,2.5275;.8573,.3317,1.9998;-.5802,-.1797,2.1566; 0.000000 0.982305 0.000000 0.962359 1.548294 0.000000 4.261109 3.839169 5.190451 0.000000 4.208428 4.219418 5.149701 2.111334 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0.5804753 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= 2.55D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -5.60764484e-02 -2.28882581e+00 7.16532733e-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 -0.001605781 -0.002129397 0.000338959 -0.000553058 0.001834843 -0.001209208 0.002859486 -0.000183196 0.001153260 0.002140765 -0.000376400 -0.002489639 -0.000279040 0.000067358 -0.000235255 0.001301117 0.001968382 0.002491574 -0.001484252 0.000934499 0.002672661 0.001667713 0.001672622 -0.000972380 -0.002553212 0.001568834 0.000638457 0.003285795 0.000218918 -0.002806139 -0.001167919 -0.000905744 -0.001348804 0.000490272 -0.001085900 0.001846045 0.001414840 -0.000237041 0.000661353 -0.002276369 -0.001060933 0.001561539 -0.002473582 0.000086702 -0.000326734 0.000362392 0.001762485 0.000763265 0.001157267 -0.001189292 -0.001780598 -0.000707974 -0.001193193 0.000466710 -0.001565299 0.000756460 0.001260567 -0.000312775 0.000039883 -0.002682526 0.000170684 -0.000078203 -0.000597487 -0.000174350 -0.001203578 -0.002639961 -0.001737099 0.002257034 0.001245738 0.001732641 -0.002510888 0.002050477 -0.000546438 0.001697783 0.002501620 0.003011511 -0.000421941 -0.001644131 -0.002157336 -0.002290096 -0.000919366 0.003285795 0.001586350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330191401579 -688.330191748605 -0.000000347026 -688.330191744234 0.000000004371 -688.330191755135 -0.000000010901 -688.330191755199 -0.000000000064 -688.330191755222 -0.000000000023 -688.330191755 6 6.859641686949e+02 -2.849348145354e+03 8.640499489370e+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) PT9711.900S Sat Oct 1 12:23:56 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 -0.734259 0.411878 0.338905 0.393119 0.433226 0.356878 -0.751861 0.353596 -0.756446 0.359876 0.403742 0.393004 -0.773182 0.334466 -0.774713 0.383610 -0.764033 0.422732 -0.782673 0.347518 0.419507 -0.742532 0.421286 0.312759 -0.764757 0.374802 0.383552 -0.00000 -19.13215 -19.13108 -19.12903 -19.12892 -19.12232 -19.11389 -19.11298 -19.11212 -19.11164 -1.03051 -1.02273 -1.01817 -1.01421 -1.00993 -1.00362 -0.99861 -0.99335 -0.98775 -0.55227 -0.53932 -0.53804 -0.53324 -0.53143 -0.52356 -0.52151 -0.52096 -0.51971 -0.44060 -0.42760 -0.41942 -0.41695 -0.39744 -0.39190 -0.38569 -0.38380 -0.36826 -0.33400 -0.32994 -0.32816 -0.32578 -0.32004 -0.31838 -0.31727 -0.31518 -0.31043 0.00456 0.03796 0.05066 0.05299 0.07434 0.08359 0.09335 0.10335 0.10563 0.11909 0.12482 0.13353 0.13741 0.14148 0.14948 0.15122 0.15424 0.17201 0.17857 0.18270 0.18829 0.19265 0.20072 0.20679 0.21717 0.22304 0.22765 0.23587 0.24190 0.24605 0.24861 0.25240 0.25908 0.26312 0.26718 0.27186 0.27470 0.28082 0.28504 0.29110 0.29441 0.29793 0.30391 0.31614 0.34209 0.35022 0.35793 0.43125 0.44931 0.45904 0.46324 0.46936 0.49818 0.50541 0.51266 0.52915 0.53572 0.54341 0.55824 0.56227 0.56832 0.57643 0.58558 0.59525 0.61154 0.61966 0.63686 0.64748 0.65486 0.66669 0.68263 0.68785 0.92602 0.93309 0.95504 0.97131 0.98042 0.99059 0.99901 1.00417 1.02152 1.02266 1.03760 1.04762 1.05034 1.05541 1.06282 1.06960 1.07677 1.07718 1.08675 1.09519 1.10396 1.10853 1.11954 1.12555 1.13437 1.14326 1.17182 1.19971 1.23545 1.26045 1.27132 1.27476 1.28633 1.29214 1.30426 1.32309 1.33860 1.34397 1.35362 1.35717 1.38439 1.38820 1.40712 1.41195 1.42124 1.44808 1.45035 1.46131 1.47645 1.49752 1.51645 1.52005 1.53309 1.55228 1.56989 1.57202 1.60075 1.60486 1.64042 1.64555 1.67727 1.69663 1.70645 1.71767 1.73992 1.74737 1.76030 1.77314 1.79432 1.81512 1.83881 1.84663 2.02217 2.03534 2.04291 2.04712 2.05537 2.21406 2.24509 2.25946 2.28050 2.30414 2.31119 2.34733 2.36568 2.37059 2.37192 2.41780 2.43673 2.46580 2.55475 2.55914 2.57070 2.57577 2.62053 2.67557 2.69040 2.69685 2.70408 2.71216 2.72857 2.75230 2.77111 2.79077 2.81007 2.81674 2.82364 2.87840 3.06934 3.07708 3.08358 3.08900 3.08991 3.10282 3.10638 3.11577 3.13013 3.13550 3.14380 3.15226 3.15923 3.17364 3.17845 3.18936 3.19773 3.21682 3.28350 3.29654 3.31465 3.31655 3.33698 3.34899 3.35201 3.35357 3.40024 3.67752 3.69460 3.70562 3.71177 3.72041 3.72736 3.74766 3.75438 3.79792 3.90330 3.90784 3.91795 3.92579 3.93089 3.94086 3.94360 3.95055 3.95973 5.00346 5.01983 5.02229 5.02914 5.04159 5.04754 5.05534 5.06165 5.08407 5.34652 5.38144 5.41078 5.41843 5.43596 5.46711 5.48070 5.50792 5.51645 5.64784 5.65562 5.66083 5.67529 5.68115 5.71436 5.73810 5.74809 5.76923 49.88018 49.90496 49.91826 49.91913 49.92166 49.92918 49.93307 49.95184 49.97487 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 -0.723650 0.396737 0.342642 0.397078 0.416035 0.368516 -0.741994 0.359629 -0.770889 0.376163 0.391518 0.387500 -0.752378 0.336438 -0.775779 0.375594 -0.774017 0.418417 -0.769484 0.353863 0.407356 -0.752832 0.419703 0.319220 -0.778614 0.382484 0.390745 -0.00000 2.78903429e-01 -2.17969341e+00 6.17921982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7089 -5.5402 1.5706 5.8020 -57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804 2.7804 -3.0436 0.2632 -28.4670 -1.5579 -1.2804 6.5807 -6.7506 22.7200 -3.5775 -21.1840 29.7180 3.2528 -57.7432 -27.3966 3.3377 -1120.6682 -894.5873 -630.7668 -219.8909 -96.3843 -188.9305 2.9008 26.6924 -5.9882 -329.5468 -282.3381 -243.4547 -14.1974 24.4200 -37.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3301918 4.145E-9 9.702E-6 5.287317,-5.323716,0.0363991,12.8979887,-2.8410173,-15.8845918 C01 [X(H18O9)] 1.9632402 -0.1801341 -1.1506162 -0.000004938 -0.000013447 0.000023958 -0.000011727 0.000009923 -0.000014410 0.000003749 0.000005426 -0.000008647 -0.000001553 -0.000003733 0.000009193 0.000004632 -0.000021013 -0.000000635 0.000012925 0.000004975 0.000008864 -0.000000247 0.000013609 0.000003283 -0.000003868 -0.000000711 -0.000000972 -0.000004961 0.000019576 0.000018691 0.000005106 -0.000026208 -0.000009538 -0.000007066 0.000004370 0.000005879 -0.000000749 -0.000003140 0.000001193 0.000005635 0.000012253 0.000006880 -0.000002251 -0.000008437 -0.000002806 -0.000002872 0.000011732 0.000013672 -0.000002460 -0.000001366 -0.000020831 0.000007268 0.000001795 -0.000017895 -0.000005028 0.000010920 -0.000001723 0.000002823 0.000004019 0.000006343 -0.000001425 -0.000004488 -0.000003328 -0.000008513 -0.000005324 -0.000009396 0.000013324 -0.000006550 -0.000027653 0.000004788 -0.000006941 0.000007037 -0.000001684 -0.000001488 0.000018435 -0.000002549 0.000009848 0.000001227 0.000005466 0.000000070 -0.000005229 -0.000003824 -0.000005666 -0.000001593 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:2.2258,.2234,.6827;2.0106,1.0088,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF89 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:2.2258,.2234,.6827;2.0106,1.0089,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; Optimization 9Agua-solo CONF89 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/CONF89/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 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.9832 0.9651 1.8447 1.8425 1.7945 0.9792 1.828 0.9905 1.7365 0.9786 0.965 1.8602 0.9838 0.9767 0.9808 1.8462 1.7876 1.8552 0.9652 1.7632 1.8481 0.9815 0.9825 1.7317 1.7942 0.9649 0.9908 0.9841 0.965 0.9784 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 106.1134 99.2695 102.6425 119.2632 120.3499 105.7916 119.8236 91.2874 100.4073 128.6916 106.6315 106.1314 103.7911 93.0887 94.9805 165.4745 106.1398 110.2945 97.597 115.4686 118.4766 107.2463 105.2491 103.9352 98.1755 105.2386 98.3714 106.8079 91.614 124.1173 108.8867 121.9018 101.0794 106.5805 100.3678 109.2944 105.1899 93.6613 96.9038 104.8045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 13 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 27 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.7394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8189 172.0109 169.4336 167.5672 172.9294 169.7993 176.0795 170.6972 174.7217 171.8756 176.2432 183.9326 175.9416 182.9514 175.3747 168.3436 187.6972 177.9258 179.5889 182.9606 184.0675 185.2806 171.4222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 24 17.884 -120.6173 133.2143 -106.6645 114.8342 8.6658 146.8655 8.3643 -97.8041 -127.6142 -19.72 119.3136 -132.7922 -22.8618 85.0324 0.0995 96.6283 116.2735 -147.1977 -102.3561 -5.8273 94.6084 -131.9693 -14.2262 -140.2531 -6.8309 110.9123 2.9683 136.3905 -105.8664 7.7029 113.9763 -96.1606 10.1128 -0.7861 -105.7687 92.3504 -12.6323 -150.1374 103.9112 -21.224 -127.1755 88.2158 -17.7357 51.5908 164.1367 172.0058 -75.4483 -52.44 60.1059 14.1526 -79.9113 -97.4411 168.495 127.1477 33.0838 -104.4632 125.0479 -3.166 -3.817 -134.3059 97.4802 -57.6391 171.4157 43.5819 54.5369 -41.3617 -75.3572 17.9985 145.9645 32.2643 125.6201 -106.4139 50.9311 -59.2296 -52.1015 -162.2622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00043 0.00080 0.00084 0.00110 0.00139 0.00173 0.00190 0.00215 0.00259 0.00298 0.00328 0.00342 0.00411 0.00421 0.00480 0.00501 0.00545 0.00569 0.00611 0.00669 0.00727 0.00804 0.00860 0.00874 0.00894 0.00906 0.00979 0.01032 0.01051 0.01085 0.01161 0.01181 0.01215 0.01254 0.01322 0.01337 0.01395 0.01433 0.01483 0.01502 0.01527 0.01622 0.01695 0.01714 0.01805 0.01950 0.02020 0.03860 0.04100 0.04185 0.04287 0.04585 0.04655 0.04735 0.05390 0.06268 0.32008 0.34418 0.36042 0.41043 0.42143 0.43154 0.43682 0.44326 0.44746 0.45339 0.45537 0.47153 0.47786 0.52663 0.52664 0.52702 0.52732 0.52857 Angle between quadratic step and forces= 60.37 degrees. 1 2 3 0.00115452 0.00000140 0.00000000 0.00000260 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.85798 1.82384 3.48600 3.48191 3.39110 1.85034 3.45446 1.87185 3.28143 1.84927 1.82361 3.51527 1.85903 1.84572 1.85344 3.48872 3.37809 3.50583 1.82403 3.33194 3.49249 1.85479 1.85658 3.27248 3.39052 1.82342 1.87228 1.85976 1.82367 1.84891 1.84865 1.85203 1.73258 1.79145 2.08154 2.10050 1.84641 2.09132 1.59326 1.75244 2.24609 1.86107 1.85234 1.81150 1.62470 1.65772 2.88808 1.85249 1.92500 1.70339 2.01531 2.06781 1.87180 1.83694 1.81401 1.71349 1.83676 1.71690 1.86415 1.59897 2.16626 1.90043 2.12759 1.76417 1.86018 1.75175 1.90755 1.83591 1.63470 1.69129 1.82918 2.91015 2.99881 3.00216 2.95717 2.92460 3.01819 2.96356 3.07317 2.97923 3.04947 2.99979 3.07602 3.21023 3.07076 3.19310 3.06087 2.93815 3.27593 3.10539 3.13442 3.19326 3.21258 3.23376 2.99188 0.31213 -2.10517 2.32503 -1.86165 2.00424 0.15125 2.56329 0.14598 -1.70700 -2.22729 -0.34418 2.08242 -2.31766 -0.39901 1.48410 0.00174 1.68648 2.02936 -2.56908 -1.78645 -0.10171 1.65123 -2.30330 -0.24829 -2.44788 -0.11922 1.93578 0.05181 2.38046 -1.84772 0.13444 1.98926 -1.67832 0.17650 -0.01372 -1.84601 1.61182 -0.22047 -2.62039 1.81359 -0.37043 -2.21963 1.53966 -0.30955 0.90043 2.86473 3.00207 -1.31682 -0.91525 1.04905 0.24701 -1.39472 -1.70067 2.94079 2.21915 0.57742 -1.82323 2.18250 -0.05526 -0.06662 -2.34408 1.70135 -1.00599 2.99177 0.76065 0.95185 -0.72190 -1.31523 0.31413 2.54756 0.56312 2.19248 -1.85727 0.88892 -1.03375 -0.90934 -2.83201 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00038 -0.00002 -0.00032 -0.00000 -0.00001 -0.00005 0.00048 0.00004 -0.00000 -0.00098 -0.00002 0.00004 0.00000 0.00126 0.00017 -0.00030 0.00001 0.00067 0.00010 -0.00009 -0.00000 0.00021 0.00022 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00018 -0.00130 -0.00025 -0.00164 0.00053 0.00241 -0.00033 -0.00097 0.00017 0.00049 0.00004 0.00057 -0.00004 -0.00132 -0.00064 0.00153 -0.00010 -0.00011 -0.00037 -0.00173 0.00129 0.00113 -0.00090 0.00006 0.00102 -0.00025 0.00024 -0.00089 -0.00092 -0.00045 0.00083 0.00078 -0.00013 -0.00002 0.00002 0.00095 -0.00021 -0.00004 0.00080 -0.00016 0.00112 0.00056 0.00018 -0.00055 -0.00027 -0.00067 -0.00015 -0.00005 -0.00039 0.00037 -0.00059 -0.00119 -0.00036 0.00020 0.00034 0.00104 -0.00006 -0.00046 -0.00049 0.00035 -0.00032 -0.00058 -0.00041 -0.00000 -0.00089 -0.00028 -0.00078 0.00176 0.00237 0.00187 -0.00062 -0.00001 -0.00050 -0.00003 -0.00102 0.00155 0.00057 -0.00030 -0.00129 -0.00101 -0.00019 -0.00110 -0.00028 -0.00004 0.00077 -0.00077 -0.00174 -0.00149 -0.00124 -0.00221 -0.00196 0.00023 -0.00074 -0.00049 -0.00105 -0.00182 -0.00092 -0.00169 0.00160 0.00173 0.00019 0.00032 0.00307 0.00286 0.00078 0.00056 0.00187 0.00165 -0.00050 0.00054 -0.00188 -0.00084 -0.00061 0.00042 -0.00079 -0.00090 -0.00091 -0.00102 -0.00091 -0.00102 -0.00067 -0.00066 -0.00101 0.00036 0.00038 0.00003 -0.00204 -0.00085 -0.00211 0.00148 0.00248 0.00163 0.00064 0.00139 0.00125 0.00027 0.00101 0.00011 0.00010 0.00030 0.00030 0.00006 0.00001 0.00038 -0.00002 -0.00032 -0.00000 -0.00001 -0.00005 0.00048 0.00004 -0.00000 -0.00098 -0.00002 0.00004 0.00000 0.00126 0.00017 -0.00030 0.00001 0.00067 0.00010 -0.00009 -0.00000 0.00021 0.00022 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00018 -0.00130 -0.00025 -0.00164 0.00053 0.00241 -0.00033 -0.00097 0.00017 0.00049 0.00004 0.00057 -0.00004 -0.00132 -0.00064 0.00153 -0.00010 -0.00011 -0.00037 -0.00173 0.00129 0.00113 -0.00090 0.00006 0.00102 -0.00025 0.00024 -0.00089 -0.00092 -0.00045 0.00083 0.00078 -0.00013 -0.00003 0.00002 0.00095 -0.00021 -0.00004 0.00080 -0.00016 0.00112 0.00056 0.00018 -0.00055 -0.00027 -0.00067 -0.00015 -0.00005 -0.00039 0.00036 -0.00059 -0.00119 -0.00036 0.00020 0.00034 0.00104 -0.00006 -0.00046 -0.00049 0.00035 -0.00032 -0.00058 -0.00041 -0.00000 -0.00089 -0.00028 -0.00078 0.00176 0.00237 0.00187 -0.00062 -0.00001 -0.00050 -0.00003 -0.00102 0.00155 0.00056 -0.00030 -0.00129 -0.00101 -0.00019 -0.00110 -0.00029 -0.00004 0.00077 -0.00077 -0.00174 -0.00149 -0.00124 -0.00221 -0.00196 0.00023 -0.00074 -0.00049 -0.00105 -0.00182 -0.00092 -0.00169 0.00160 0.00173 0.00019 0.00032 0.00307 0.00286 0.00078 0.00056 0.00187 0.00165 -0.00050 0.00054 -0.00188 -0.00084 -0.00061 0.00042 -0.00079 -0.00090 -0.00091 -0.00102 -0.00091 -0.00102 -0.00067 -0.00066 -0.00101 0.00036 0.00037 0.00002 -0.00204 -0.00085 -0.00211 0.00148 0.00248 0.00163 0.00064 0.00139 0.00125 0.00027 0.00101 0.00011 0.00010 0.00030 0.00030 1.85804 1.82386 3.48638 3.48190 3.39078 1.85034 3.45445 1.87180 3.28191 1.84931 1.82360 3.51429 1.85900 1.84576 1.85344 3.48998 3.37826 3.50553 1.82404 3.33261 3.49259 1.85470 1.85658 3.27270 3.39073 1.82342 1.87226 1.85976 1.82370 1.84892 1.84865 1.85185 1.73128 1.79120 2.07989 2.10103 1.84882 2.09098 1.59229 1.75261 2.24658 1.86111 1.85291 1.81145 1.62339 1.65708 2.88961 1.85239 1.92489 1.70302 2.01358 2.06910 1.87293 1.83604 1.81407 1.71451 1.83651 1.71715 1.86326 1.59804 2.16581 1.90126 2.12837 1.76404 1.86016 1.75177 1.90850 1.83570 1.63466 1.69209 1.82903 2.91128 2.99937 3.00234 2.95663 2.92433 3.01751 2.96340 3.07311 2.97884 3.04983 2.99920 3.07483 3.20987 3.07096 3.19344 3.06190 2.93809 3.27547 3.10490 3.13477 3.19294 3.21201 3.23334 2.99188 0.31124 -2.10545 2.32425 -1.85989 2.00660 0.15312 2.56267 0.14598 -1.70751 -2.22732 -0.34519 2.08396 -2.31710 -0.39932 1.48281 0.00072 1.68629 2.02825 -2.56937 -1.78650 -0.10093 1.65046 -2.30504 -0.24978 -2.44912 -0.12143 1.93382 0.05204 2.37972 -1.84821 0.13339 1.98744 -1.67924 0.17481 -0.01212 -1.84428 1.61201 -0.22015 -2.61732 1.81645 -0.36965 -2.21907 1.54152 -0.30789 0.89993 2.86526 3.00019 -1.31767 -0.91586 1.04947 0.24622 -1.39561 -1.70158 2.93977 2.21823 0.57640 -1.82390 2.18184 -0.05626 -0.06626 -2.34371 1.70138 -1.00803 2.99091 0.75854 0.95333 -0.71941 -1.31361 0.31478 2.54895 0.56437 2.19275 -1.85626 0.88902 -1.03365 -0.90904 -2.83171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003550 0.001155 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.586818e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0199012369 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) -0.0259905088 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983200 0.000000 0.965136 1.557208 0.000000 4.239553 3.828049 5.174789 0.000000 4.336586 4.362720 5.276520 2.206451 0.000000 1.844713 2.225747 2.464761 3.755888 3.979646 0.000000 2.759219 1.794491 3.285456 3.253468 4.562685 3.406393 0.000000 3.397405 2.423614 3.719958 4.036309 5.504278 4.060867 0.965011 0.000000 3.816484 3.302713 4.516136 3.138175 3.412802 4.711725 2.816372 3.551506 0.000000 3.310843 2.613531 3.972859 3.012296 3.756570 4.221974 1.860202 2.576034 0.976715 0.000000 3.034495 2.196763 3.694919 2.592543 4.195554 3.108772 0.983755 1.562833 3.177747 2.333456 0.000000 3.303806 3.027976 4.003890 3.354208 3.082407 4.292893 3.110791 3.939894 0.980799 1.540345 3.476961 0.000000 4.341007 4.581336 5.221147 3.108951 0.990541 3.988562 5.121845 6.082341 3.964035 4.338771 4.828699 3.410963 0.000000 5.255463 5.497014 6.114589 3.751225 1.563460 4.940441 5.969937 6.929517 4.493756 5.010630 5.686437 3.969009 0.965234 0.000000 4.623576 4.270864 5.570451 0.979158 1.736457 4.360059 3.764758 4.592150 2.817097 3.003399 3.293313 3.020312 2.720036 3.186429 0.000000 4.255952 3.824828 5.157018 1.544346 2.112672 4.393751 3.256028 4.091307 1.846151 2.134610 3.029117 2.164402 2.981568 3.483478 0.981511 0.000000 2.810401 3.067200 3.423872 3.670839 4.018983 0.978592 3.921555 4.545045 5.257900 4.787229 3.394428 4.915926 4.072357 4.986723 4.367353 4.608715 0.000000 3.238790 3.629930 3.919531 3.678102 3.542390 1.558292 4.542218 5.272472 5.387410 5.084111 4.014018 4.949246 3.436194 4.288799 4.228575 4.574538 0.982461 0.000000 3.816522 3.328656 4.616127 1.828019 3.620854 2.962084 2.744336 3.296725 4.124589 3.569629 1.787609 4.309636 4.293261 5.108981 2.799103 3.103940 2.713384 3.147206 0.000000 4.644338 4.141716 5.378273 2.500277 4.389455 3.632959 3.421155 3.775771 4.975649 4.395097 2.439196 5.235445 5.079934 5.847673 3.468360 3.878805 3.206754 3.675900 0.964910 0.000000 3.323245 3.060828 4.100746 2.344311 3.583851 2.109491 3.036494 3.643238 4.473792 3.936719 2.204057 4.446806 4.053436 4.933851 3.241452 3.554577 1.731723 2.224417 0.990767 1.567891 0.000000 4.485049 4.975881 5.202219 4.208323 3.197870 3.176538 5.877057 6.717907 5.960730 5.939770 5.366485 5.410980 2.743087 3.304216 4.434865 4.929329 2.775143 1.794184 4.345461 4.868959 3.616324 0.000000 4.291846 4.719613 5.093961 3.675776 2.302506 3.296589 5.530145 6.432326 5.213454 5.314512 5.081170 4.648432 1.763185 2.346099 3.724151 4.174870 3.090666 2.196174 4.191874 4.834690 3.614242 0.984143 0.000000 4.643788 5.288963 5.242133 5.036970 3.822273 3.492682 6.415194 7.253657 6.440851 6.448422 6.007071 5.778869 3.172081 3.650104 5.207912 5.603428 3.241702 2.301007 5.154991 5.716573 4.366206 0.965042 1.548400 0.000000 2.811828 3.127339 3.430719 4.143739 3.058149 3.753160 4.099769 4.975761 2.825559 3.138355 4.375513 1.855205 2.817881 3.408047 3.890910 3.375968 4.450660 4.269974 4.895955 5.857858 4.649183 4.464648 3.755968 4.552874 0.000000 1.842549 2.270389 2.474583 4.047016 3.349205 2.940739 3.526411 4.368354 3.011702 3.009803 3.817506 2.151946 3.178523 3.942741 4.028780 3.554135 3.742263 3.714579 4.427501 5.377054 4.079469 4.258120 3.717246 4.352827 0.978399 0.000000 3.188464 3.511087 3.945763 3.665860 2.209268 3.635080 4.367852 5.306444 3.067903 3.437257 4.430608 2.198885 1.848147 2.459358 3.353028 3.051846 4.151237 3.794941 4.588057 5.523605 4.319412 3.711701 2.908042 3.871777 0.978266 1.550293 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:.6074,-.9765,2.0404;1.3696,-1.0844,1.4288;.8732,-1.3837,2.8741;.308,.1503,-2.0357;-1.0134,1.6101,-1.04;-.7057,-1.7791,1.0231;2.4833,-1.1218,.0222;3.228,-1.7355,.0159;2.2752,1.6827,-.1304;2.5068,.7363,-.0619;1.8671,-1.4196,-.6845;1.605,1.8109,.5741;-1.68,1.839,-.344;-2.0807,2.6725,-.6201;.3034,1.129,-2.0647;1.0425,1.3866,-1.4724;-1.2863,-2.1575,.3323;-2.0351,-1.5268,.2503;.4222,-1.6453,-1.7125;.3856,-2.3222,-2.3992;-.2568,-1.893,-1.0349;-3.3384,-.3167,.0127;-2.8022,.4996,-.108;-3.8102,-.1887,.8447;.185,1.79,1.7679;.2732,.8333,1.9531;-.5292,1.8508,1.1021; 0.7941716 0.6553667 0.5804753 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= 2.55D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330191755217 -688.330191755 1 6.859641731720e+02 -2.849348160243e+03 8.640499593487e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.92D+01 1.22D+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= 1.31D+00 1.58D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.26D-02 1.11D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.77D-05 5.45D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.92D-08 2.35D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.87D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.26D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.694 -1.168 98.042 -1.018 0.274 98.081 93.634 -1.751 91.504 -0.829 0.542 91.117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3695.900S Sat Oct 1 12:31:41 2022 -19.13215 -19.13109 -19.12903 -19.12892 -19.12232 -19.11389 -19.11298 -19.11212 -19.11164 -1.03051 -1.02273 -1.01817 -1.01421 -1.00993 -1.00362 -0.99861 -0.99335 -0.98775 -0.55227 -0.53932 -0.53804 -0.53324 -0.53143 -0.52356 -0.52151 -0.52096 -0.51971 -0.44060 -0.42760 -0.41942 -0.41695 -0.39744 -0.39190 -0.38569 -0.38380 -0.36826 -0.33400 -0.32994 -0.32816 -0.32578 -0.32004 -0.31838 -0.31727 -0.31518 -0.31043 0.00456 0.03796 0.05066 0.05299 0.07434 0.08359 0.09335 0.10335 0.10563 0.11909 0.12482 0.13353 0.13741 0.14148 0.14948 0.15122 0.15424 0.17201 0.17857 0.18270 0.18829 0.19265 0.20072 0.20679 0.21717 0.22304 0.22765 0.23587 0.24190 0.24605 0.24861 0.25240 0.25908 0.26312 0.26718 0.27186 0.27470 0.28082 0.28504 0.29110 0.29441 0.29793 0.30391 0.31614 0.34209 0.35022 0.35793 0.43125 0.44931 0.45904 0.46324 0.46936 0.49818 0.50541 0.51266 0.52915 0.53572 0.54341 0.55824 0.56227 0.56832 0.57643 0.58558 0.59525 0.61154 0.61966 0.63686 0.64748 0.65486 0.66669 0.68263 0.68785 0.92602 0.93309 0.95504 0.97131 0.98042 0.99059 0.99901 1.00417 1.02152 1.02266 1.03760 1.04762 1.05034 1.05541 1.06282 1.06960 1.07677 1.07718 1.08675 1.09519 1.10396 1.10853 1.11954 1.12555 1.13437 1.14326 1.17182 1.19971 1.23545 1.26045 1.27132 1.27476 1.28633 1.29214 1.30426 1.32309 1.33860 1.34397 1.35362 1.35717 1.38439 1.38820 1.40712 1.41195 1.42124 1.44808 1.45035 1.46131 1.47645 1.49752 1.51645 1.52005 1.53309 1.55228 1.56989 1.57202 1.60075 1.60486 1.64042 1.64555 1.67727 1.69663 1.70645 1.71767 1.73992 1.74737 1.76030 1.77314 1.79432 1.81512 1.83881 1.84663 2.02217 2.03534 2.04291 2.04712 2.05537 2.21406 2.24509 2.25946 2.28050 2.30414 2.31119 2.34733 2.36568 2.37059 2.37192 2.41780 2.43673 2.46580 2.55475 2.55914 2.57070 2.57577 2.62053 2.67557 2.69040 2.69685 2.70408 2.71216 2.72857 2.75230 2.77111 2.79077 2.81007 2.81674 2.82364 2.87840 3.06934 3.07708 3.08358 3.08900 3.08991 3.10282 3.10638 3.11577 3.13013 3.13550 3.14380 3.15226 3.15923 3.17364 3.17845 3.18936 3.19773 3.21682 3.28350 3.29654 3.31465 3.31655 3.33698 3.34899 3.35201 3.35357 3.40024 3.67752 3.69460 3.70562 3.71177 3.72041 3.72736 3.74766 3.75438 3.79792 3.90330 3.90784 3.91795 3.92579 3.93089 3.94086 3.94360 3.95055 3.95973 5.00346 5.01983 5.02229 5.02914 5.04159 5.04754 5.05534 5.06165 5.08407 5.34652 5.38144 5.41078 5.41843 5.43596 5.46711 5.48070 5.50792 5.51644 5.64784 5.65562 5.66083 5.67529 5.68115 5.71436 5.73810 5.74809 5.76923 49.88018 49.90496 49.91826 49.91913 49.92166 49.92918 49.93307 49.95184 49.97487 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 -0.723650 0.396737 0.342642 0.397078 0.416035 0.368516 -0.741994 0.359629 -0.770889 0.376163 0.391518 0.387500 -0.752378 0.336438 -0.775779 0.375594 -0.774017 0.418417 -0.769484 0.353863 0.407356 -0.752832 0.419703 0.319220 -0.778614 0.382484 0.390745 -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 0.015729 0.009152 -0.007226 0.000095 -0.003107 0.012916 -0.008265 -0.013910 -0.005385 -0.00000 2.78903639e-01 -2.17969348e+00 6.17921874e-01 1.01694109e+02 -1.16838024e+00 9.80417131e+01 -1.01841202e+00 2.73803951e-01 9.80813987e+01 -11.4843 -10.2153 -3.1609 -0.0005 0.0005 0.0013 32.3995 50.0015 55.6185 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 32.2099 49.4042 55.5458 61.7564 65.0156 68.0601 75.9293 100.6657 168.9916 177.4992 182.2103 187.9829 194.5350 194.9510 199.0169 204.8303 212.6239 216.8737 223.8990 236.6689 249.5906 253.8701 255.7090 270.3215 270.9983 280.1431 376.2208 409.9126 452.0688 462.9088 473.1770 495.2473 537.8365 551.2221 569.8308 578.4751 610.5059 672.1963 682.2450 691.5437 706.8230 716.8138 725.3423 760.4207 775.4852 799.6854 894.3419 924.4664 1595.5428 1602.9116 1605.5024 1608.3187 1619.6363 1633.8006 1641.3871 1654.6716 1659.8909 3251.7200 3264.5006 3398.9342 3402.6742 3442.1485 3445.4769 3457.7304 3486.1835 3523.3210 3531.4131 3540.4283 3559.7566 3580.1441 3828.0728 3829.5398 3831.0597 3832.9546 3836.1300 5.3374 5.7752 6.1584 6.6708 7.1704 6.6989 6.8605 7.7638 3.0452 3.5632 4.0423 3.9108 4.0043 2.7522 4.3432 4.9068 4.6600 3.8141 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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:2.2258,.2234,.6827;2.0106,1.0088,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; 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:2.2258,.2234,.6827;2.0106,1.0089,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; 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 CONF89 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 45 611.0199012369 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) -0.0259905088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983200 0.000000 0.965136 1.557208 0.000000 4.239553 3.828049 5.174789 0.000000 4.336586 4.362720 5.276520 2.206451 0.000000 1.844713 2.225747 2.464761 3.755888 3.979646 0.000000 2.759219 1.794491 3.285456 3.253468 4.562685 3.406393 0.000000 3.397405 2.423614 3.719958 4.036309 5.504278 4.060867 0.965011 0.000000 3.816484 3.302713 4.516136 3.138175 3.412802 4.711725 2.816372 3.551506 0.000000 3.310843 2.613531 3.972859 3.012296 3.756570 4.221974 1.860202 2.576034 0.976715 0.000000 3.034495 2.196763 3.694919 2.592543 4.195554 3.108772 0.983755 1.562833 3.177747 2.333456 0.000000 3.303806 3.027976 4.003890 3.354208 3.082407 4.292893 3.110791 3.939894 0.980799 1.540345 3.476961 0.000000 4.341007 4.581336 5.221147 3.108951 0.990541 3.988562 5.121845 6.082341 3.964035 4.338771 4.828699 3.410963 0.000000 5.255463 5.497014 6.114589 3.751225 1.563460 4.940441 5.969937 6.929517 4.493756 5.010630 5.686437 3.969009 0.965234 0.000000 4.623576 4.270864 5.570451 0.979158 1.736457 4.360059 3.764758 4.592150 2.817097 3.003399 3.293313 3.020312 2.720036 3.186429 0.000000 4.255952 3.824828 5.157018 1.544346 2.112672 4.393751 3.256028 4.091307 1.846151 2.134610 3.029117 2.164402 2.981568 3.483478 0.981511 0.000000 2.810401 3.067200 3.423872 3.670839 4.018983 0.978592 3.921555 4.545045 5.257900 4.787229 3.394428 4.915926 4.072357 4.986723 4.367353 4.608715 0.000000 3.238790 3.629930 3.919531 3.678102 3.542390 1.558292 4.542218 5.272472 5.387410 5.084111 4.014018 4.949246 3.436194 4.288799 4.228575 4.574538 0.982461 0.000000 3.816522 3.328656 4.616127 1.828019 3.620854 2.962084 2.744336 3.296725 4.124589 3.569629 1.787609 4.309636 4.293261 5.108981 2.799103 3.103940 2.713384 3.147206 0.000000 4.644338 4.141716 5.378273 2.500277 4.389455 3.632959 3.421155 3.775771 4.975649 4.395097 2.439196 5.235445 5.079934 5.847673 3.468360 3.878805 3.206754 3.675900 0.964910 0.000000 3.323245 3.060828 4.100746 2.344311 3.583851 2.109491 3.036494 3.643238 4.473792 3.936719 2.204057 4.446806 4.053436 4.933851 3.241452 3.554577 1.731723 2.224417 0.990767 1.567891 0.000000 4.485049 4.975881 5.202219 4.208323 3.197870 3.176538 5.877057 6.717907 5.960730 5.939770 5.366485 5.410980 2.743087 3.304216 4.434865 4.929329 2.775143 1.794184 4.345461 4.868959 3.616324 0.000000 4.291846 4.719613 5.093961 3.675776 2.302506 3.296589 5.530145 6.432326 5.213454 5.314512 5.081170 4.648432 1.763185 2.346099 3.724151 4.174870 3.090666 2.196174 4.191874 4.834690 3.614242 0.984143 0.000000 4.643788 5.288963 5.242133 5.036970 3.822273 3.492682 6.415194 7.253657 6.440851 6.448422 6.007071 5.778869 3.172081 3.650104 5.207912 5.603428 3.241702 2.301007 5.154991 5.716573 4.366206 0.965042 1.548400 0.000000 2.811828 3.127339 3.430719 4.143739 3.058149 3.753160 4.099769 4.975761 2.825559 3.138355 4.375513 1.855205 2.817881 3.408047 3.890910 3.375968 4.450660 4.269974 4.895955 5.857858 4.649183 4.464648 3.755968 4.552874 0.000000 1.842549 2.270389 2.474583 4.047016 3.349205 2.940739 3.526411 4.368354 3.011702 3.009803 3.817506 2.151946 3.178523 3.942741 4.028780 3.554135 3.742263 3.714579 4.427501 5.377054 4.079469 4.258120 3.717246 4.352827 0.978399 0.000000 3.188464 3.511087 3.945763 3.665860 2.209268 3.635080 4.367852 5.306444 3.067903 3.437257 4.430608 2.198885 1.848147 2.459358 3.353028 3.051846 4.151237 3.794941 4.588057 5.523605 4.319412 3.711701 2.908042 3.871777 0.978266 1.550293 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:.6074,-.9765,2.0404;1.3696,-1.0844,1.4288;.8732,-1.3837,2.8741;.308,.1503,-2.0357;-1.0134,1.6101,-1.04;-.7057,-1.7791,1.0231;2.4833,-1.1218,.0222;3.228,-1.7355,.0159;2.2752,1.6827,-.1304;2.5068,.7363,-.0619;1.8671,-1.4196,-.6845;1.605,1.8109,.5741;-1.68,1.839,-.344;-2.0807,2.6725,-.6201;.3034,1.129,-2.0647;1.0425,1.3866,-1.4724;-1.2863,-2.1575,.3323;-2.0351,-1.5268,.2503;.4222,-1.6453,-1.7125;.3856,-2.3222,-2.3992;-.2568,-1.893,-1.0349;-3.3384,-.3167,.0127;-2.8022,.4996,-.108;-3.8102,-.1887,.8447;.185,1.79,1.7679;.2732,.8333,1.9531;-.5292,1.8508,1.1021; 0.7941716 0.6553667 0.5804753 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= 2.55D-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 -688.330191755227 -688.330191755 1 6.859641665611e+02 -2.849348158384e+03 8.640499641001e+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. PT63.800S Sat Oct 1 12:31:50 2022 -19.13215 -19.13108 -19.12903 -19.12892 -19.12232 -19.11389 -19.11298 -19.11212 -19.11164 -1.03051 -1.02273 -1.01817 -1.01421 -1.00993 -1.00362 -0.99861 -0.99335 -0.98775 -0.55227 -0.53932 -0.53804 -0.53324 -0.53143 -0.52356 -0.52151 -0.52096 -0.51971 -0.44060 -0.42760 -0.41942 -0.41695 -0.39744 -0.39190 -0.38569 -0.38380 -0.36826 -0.33400 -0.32994 -0.32816 -0.32578 -0.32004 -0.31838 -0.31727 -0.31518 -0.31043 0.00456 0.03796 0.05066 0.05299 0.07434 0.08359 0.09335 0.10335 0.10563 0.11909 0.12482 0.13353 0.13741 0.14148 0.14948 0.15122 0.15424 0.17201 0.17857 0.18270 0.18829 0.19265 0.20072 0.20679 0.21717 0.22304 0.22765 0.23587 0.24190 0.24605 0.24861 0.25240 0.25908 0.26312 0.26718 0.27186 0.27470 0.28082 0.28504 0.29110 0.29441 0.29793 0.30391 0.31614 0.34209 0.35022 0.35793 0.43125 0.44931 0.45904 0.46324 0.46936 0.49818 0.50541 0.51266 0.52915 0.53572 0.54341 0.55824 0.56227 0.56832 0.57643 0.58558 0.59525 0.61154 0.61966 0.63686 0.64748 0.65486 0.66669 0.68263 0.68785 0.92602 0.93309 0.95504 0.97131 0.98042 0.99059 0.99901 1.00417 1.02152 1.02266 1.03760 1.04762 1.05034 1.05541 1.06282 1.06960 1.07677 1.07718 1.08675 1.09519 1.10396 1.10853 1.11954 1.12555 1.13437 1.14326 1.17182 1.19971 1.23545 1.26045 1.27132 1.27476 1.28633 1.29214 1.30426 1.32309 1.33860 1.34397 1.35362 1.35717 1.38439 1.38820 1.40712 1.41195 1.42124 1.44808 1.45035 1.46131 1.47645 1.49752 1.51645 1.52005 1.53309 1.55228 1.56989 1.57202 1.60075 1.60486 1.64042 1.64555 1.67727 1.69663 1.70645 1.71767 1.73992 1.74737 1.76030 1.77314 1.79432 1.81512 1.83881 1.84663 2.02217 2.03534 2.04291 2.04712 2.05537 2.21406 2.24509 2.25946 2.28050 2.30414 2.31119 2.34733 2.36568 2.37059 2.37192 2.41780 2.43673 2.46580 2.55475 2.55914 2.57070 2.57577 2.62053 2.67557 2.69040 2.69685 2.70408 2.71216 2.72857 2.75230 2.77111 2.79077 2.81007 2.81674 2.82364 2.87840 3.06934 3.07708 3.08358 3.08900 3.08991 3.10282 3.10638 3.11577 3.13013 3.13550 3.14380 3.15226 3.15923 3.17364 3.17845 3.18936 3.19773 3.21682 3.28350 3.29654 3.31465 3.31655 3.33698 3.34899 3.35201 3.35357 3.40024 3.67752 3.69460 3.70562 3.71177 3.72041 3.72736 3.74766 3.75438 3.79792 3.90330 3.90784 3.91795 3.92579 3.93089 3.94086 3.94360 3.95055 3.95973 5.00346 5.01983 5.02229 5.02914 5.04159 5.04754 5.05534 5.06165 5.08407 5.34652 5.38144 5.41078 5.41843 5.43596 5.46711 5.48070 5.50792 5.51645 5.64784 5.65562 5.66083 5.67529 5.68115 5.71436 5.73810 5.74809 5.76923 49.88018 49.90496 49.91826 49.91913 49.92166 49.92918 49.93307 49.95184 49.97487 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 -0.723650 0.396737 0.342641 0.397078 0.416035 0.368516 -0.741994 0.359629 -0.770890 0.376163 0.391518 0.387500 -0.752378 0.336438 -0.775779 0.375594 -0.774017 0.418417 -0.769484 0.353863 0.407356 -0.752832 0.419703 0.319220 -0.778613 0.382484 0.390745 -0.00000 0.7089 -5.5402 1.5706 5.8020 -57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804 2.7804 -3.0436 0.2632 -28.4670 -1.5579 -1.2804 6.5807 -6.7506 22.7200 -3.5775 -21.1840 29.7180 3.2528 -57.7432 -27.3966 3.3377 -1120.6682 -894.5873 -630.7668 -219.8909 -96.3843 -188.9305 2.9008 26.6924 -5.9882 -329.5468 -282.3382 -243.4547 -14.1974 24.4200 -37.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3301918 RMSD=1.303e-09 Dipole=1.9632402,-0.1801342,-1.1506161 Quadrupole=5.2873167,-5.3237163,0.0363997,12.8979888,-2.841017,-15.8845917 PG=C01 [X(H18O9)] 0 2.2258396124 0.2233938491 0.6826762493 0 2.0105914181 1.0088497813 0.1318492657 0 3.146235411 0.3298359586 0.9529161806 0 -1.4976886122 0.5260431248 -1.3217070879 0 -2.0280548375 -0.5995004529 0.5004590839 0 1.7859941867 -1.1089686961 -0.5149508194 0 1.2494339743 2.2275339018 -0.9431605794 0 1.803136566 2.8462872116 -1.4348959042 0 -0.7892133515 2.5450762868 0.9738774716 0 -0.0578032924 2.5942957373 0.3284406181 0 0.8264442498 1.6385780239 -1.6079800731 0 -0.5035762839 1.8444168069 1.5979410366 0 -1.8156145283 -1.2776379189 1.1905094597 0 -2.6519491393 -1.492791701 1.6217050436 0 -2.1786194064 0.701077345 -0.6402031742 0 -1.7861457083 1.4140464623 -0.0915659419 0 1.4354751245 -1.6791740616 -1.2288445937 0 0.8065520673 -2.2903050829 -0.7858956982 0 -0.0353919954 0.2823954441 -2.3912767286 0 -0.0760768339 0.190383774 -3.3509279062 0 0.4826516402 -0.4921775163 -2.0546969445 0 -0.4313828307 -3.3245828728 -0.000476206 0 -0.9632236143 -2.6407030803 0.4664195599 0 -0.0161194432 -3.8433138969 0.6993674756 0 0.0856186244 0.3358742659 2.5028903547 0 0.8793462314 0.2316186326 1.9404023775 0 -0.5688767567 -0.288177872 2.1297968495 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:2.2258,.2234,.6827;2.0106,1.0089,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; 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 CONF89 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 45 611.0199012369 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) -0.0259905088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983200 0.000000 0.965136 1.557208 0.000000 4.239553 3.828049 5.174789 0.000000 4.336586 4.362720 5.276520 2.206451 0.000000 1.844713 2.225747 2.464761 3.755888 3.979646 0.000000 2.759219 1.794491 3.285456 3.253468 4.562685 3.406393 0.000000 3.397405 2.423614 3.719958 4.036309 5.504278 4.060867 0.965011 0.000000 3.816484 3.302713 4.516136 3.138175 3.412802 4.711725 2.816372 3.551506 0.000000 3.310843 2.613531 3.972859 3.012296 3.756570 4.221974 1.860202 2.576034 0.976715 0.000000 3.034495 2.196763 3.694919 2.592543 4.195554 3.108772 0.983755 1.562833 3.177747 2.333456 0.000000 3.303806 3.027976 4.003890 3.354208 3.082407 4.292893 3.110791 3.939894 0.980799 1.540345 3.476961 0.000000 4.341007 4.581336 5.221147 3.108951 0.990541 3.988562 5.121845 6.082341 3.964035 4.338771 4.828699 3.410963 0.000000 5.255463 5.497014 6.114589 3.751225 1.563460 4.940441 5.969937 6.929517 4.493756 5.010630 5.686437 3.969009 0.965234 0.000000 4.623576 4.270864 5.570451 0.979158 1.736457 4.360059 3.764758 4.592150 2.817097 3.003399 3.293313 3.020312 2.720036 3.186429 0.000000 4.255952 3.824828 5.157018 1.544346 2.112672 4.393751 3.256028 4.091307 1.846151 2.134610 3.029117 2.164402 2.981568 3.483478 0.981511 0.000000 2.810401 3.067200 3.423872 3.670839 4.018983 0.978592 3.921555 4.545045 5.257900 4.787229 3.394428 4.915926 4.072357 4.986723 4.367353 4.608715 0.000000 3.238790 3.629930 3.919531 3.678102 3.542390 1.558292 4.542218 5.272472 5.387410 5.084111 4.014018 4.949246 3.436194 4.288799 4.228575 4.574538 0.982461 0.000000 3.816522 3.328656 4.616127 1.828019 3.620854 2.962084 2.744336 3.296725 4.124589 3.569629 1.787609 4.309636 4.293261 5.108981 2.799103 3.103940 2.713384 3.147206 0.000000 4.644338 4.141716 5.378273 2.500277 4.389455 3.632959 3.421155 3.775771 4.975649 4.395097 2.439196 5.235445 5.079934 5.847673 3.468360 3.878805 3.206754 3.675900 0.964910 0.000000 3.323245 3.060828 4.100746 2.344311 3.583851 2.109491 3.036494 3.643238 4.473792 3.936719 2.204057 4.446806 4.053436 4.933851 3.241452 3.554577 1.731723 2.224417 0.990767 1.567891 0.000000 4.485049 4.975881 5.202219 4.208323 3.197870 3.176538 5.877057 6.717907 5.960730 5.939770 5.366485 5.410980 2.743087 3.304216 4.434865 4.929329 2.775143 1.794184 4.345461 4.868959 3.616324 0.000000 4.291846 4.719613 5.093961 3.675776 2.302506 3.296589 5.530145 6.432326 5.213454 5.314512 5.081170 4.648432 1.763185 2.346099 3.724151 4.174870 3.090666 2.196174 4.191874 4.834690 3.614242 0.984143 0.000000 4.643788 5.288963 5.242133 5.036970 3.822273 3.492682 6.415194 7.253657 6.440851 6.448422 6.007071 5.778869 3.172081 3.650104 5.207912 5.603428 3.241702 2.301007 5.154991 5.716573 4.366206 0.965042 1.548400 0.000000 2.811828 3.127339 3.430719 4.143739 3.058149 3.753160 4.099769 4.975761 2.825559 3.138355 4.375513 1.855205 2.817881 3.408047 3.890910 3.375968 4.450660 4.269974 4.895955 5.857858 4.649183 4.464648 3.755968 4.552874 0.000000 1.842549 2.270389 2.474583 4.047016 3.349205 2.940739 3.526411 4.368354 3.011702 3.009803 3.817506 2.151946 3.178523 3.942741 4.028780 3.554135 3.742263 3.714579 4.427501 5.377054 4.079469 4.258120 3.717246 4.352827 0.978399 0.000000 3.188464 3.511087 3.945763 3.665860 2.209268 3.635080 4.367852 5.306444 3.067903 3.437257 4.430608 2.198885 1.848147 2.459358 3.353028 3.051846 4.151237 3.794941 4.588057 5.523605 4.319412 3.711701 2.908042 3.871777 0.978266 1.550293 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:.6074,-.9765,2.0404;1.3696,-1.0844,1.4288;.8732,-1.3837,2.8741;.308,.1503,-2.0357;-1.0134,1.6101,-1.04;-.7057,-1.7791,1.0231;2.4833,-1.1218,.0222;3.228,-1.7355,.0159;2.2752,1.6827,-.1304;2.5068,.7363,-.0619;1.8671,-1.4196,-.6845;1.605,1.8109,.5741;-1.68,1.839,-.344;-2.0807,2.6725,-.6201;.3034,1.129,-2.0647;1.0425,1.3866,-1.4724;-1.2863,-2.1575,.3323;-2.0351,-1.5268,.2503;.4222,-1.6453,-1.7125;.3856,-2.3222,-2.3992;-.2568,-1.893,-1.0349;-3.3384,-.3167,.0127;-2.8022,.4996,-.108;-3.8102,-.1887,.8447;.185,1.79,1.7679;.2732,.8333,1.9531;-.5292,1.8508,1.1021; 0.7941716 0.6553667 0.5804753 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= 2.55D-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 -688.330191755227 -688.330191755 1 6.859641665611e+02 -2.849348158384e+03 8.640499641001e+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 7.7473 160.04 0.0217 0.000 45 46 0.68640 -688.045484511 2 Singlet-A 7.8627 157.69 0.0462 0.000 43 46 -0.18281 44 46 0.65861 3 Singlet-A 7.8848 157.24 0.0490 0.000 43 46 0.66152 44 46 0.18252 4 Singlet-A 7.9384 156.18 0.0719 0.000 42 46 0.68480 5 Singlet-A 7.9532 155.89 0.0192 0.000 40 46 0.10363 41 46 0.65481 41 47 -0.17475 6 Singlet-A 8.0666 153.70 0.0647 0.000 40 46 0.66381 40 47 0.10404 7 Singlet-A 8.1293 152.51 0.0039 0.000 38 46 -0.18824 38 47 -0.11008 39 46 0.64801 8 Singlet-A 8.2119 150.98 0.1863 0.000 38 46 0.64231 39 46 0.17646 39 47 -0.13411 9 Singlet-A 8.2908 149.55 0.1343 0.000 37 46 0.66890 37 47 0.14402 10 Singlet-A 8.7672 141.42 0.0025 0.000 45 47 0.68235 11 Singlet-A 8.8671 139.82 0.0169 0.000 41 46 0.19865 41 47 0.56134 41 49 -0.12035 41 50 -0.14277 44 47 -0.26315 12 Singlet-A 8.8913 139.44 0.0049 0.000 41 47 0.23990 44 47 0.62630 13 Singlet-A 8.9132 139.10 0.0026 0.000 42 47 -0.15849 43 47 0.67741 14 Singlet-A 8.9682 138.25 0.0134 0.000 42 47 0.64493 43 47 0.14770 45 49 -0.10687 15 Singlet-A 9.0562 136.90 0.0266 0.000 39 47 -0.11938 40 47 0.17088 42 47 0.12757 45 48 -0.38129 45 49 0.47378 45 51 0.10159 16 Singlet-A 9.0689 136.71 0.0162 0.000 39 47 -0.12520 40 46 -0.12116 40 47 0.53514 45 49 -0.29329 17 Singlet-A 9.0896 136.40 0.0172 0.000 39 47 -0.11286 40 47 0.12835 44 48 -0.10153 44 49 0.15165 45 48 0.52363 45 49 0.30209 18 Singlet-A 9.1182 135.97 0.0568 0.000 38 46 0.10874 38 47 0.25875 39 47 0.50062 39 49 0.12486 40 46 -0.10708 40 47 0.18230 41 49 -0.10558 45 49 0.12303 19 Singlet-A 9.1624 135.32 0.0070 0.000 36 46 -0.18341 37 48 -0.11421 38 47 0.41769 39 46 0.11825 39 47 -0.15129 40 48 0.32678 41 48 0.13266 43 48 0.22827 20 Singlet-A 9.1790 135.07 0.0084 0.000 36 46 -0.12306 37 47 0.10213 40 48 -0.16169 42 48 -0.20801 43 48 0.53275 43 49 -0.10771 44 48 0.12743 44 49 -0.14046 PT3110.800S Sat Oct 1 12:38:23 2022 -19.13215 -19.13108 -19.12903 -19.12892 -19.12232 -19.11389 -19.11298 -19.11212 -19.11164 -1.03051 -1.02273 -1.01817 -1.01421 -1.00993 -1.00362 -0.99861 -0.99335 -0.98775 -0.55227 -0.53932 -0.53804 -0.53324 -0.53143 -0.52356 -0.52151 -0.52096 -0.51971 -0.44060 -0.42760 -0.41942 -0.41695 -0.39744 -0.39190 -0.38569 -0.38380 -0.36826 -0.33400 -0.32994 -0.32816 -0.32578 -0.32004 -0.31838 -0.31727 -0.31518 -0.31043 0.00456 0.03796 0.05066 0.05299 0.07434 0.08359 0.09335 0.10335 0.10563 0.11909 0.12482 0.13353 0.13741 0.14148 0.14948 0.15122 0.15424 0.17201 0.17857 0.18270 0.18829 0.19265 0.20072 0.20679 0.21717 0.22304 0.22765 0.23587 0.24190 0.24605 0.24861 0.25240 0.25908 0.26312 0.26718 0.27186 0.27470 0.28082 0.28504 0.29110 0.29441 0.29793 0.30391 0.31614 0.34209 0.35022 0.35793 0.43125 0.44931 0.45904 0.46324 0.46936 0.49818 0.50541 0.51266 0.52915 0.53572 0.54341 0.55824 0.56227 0.56832 0.57643 0.58558 0.59525 0.61154 0.61966 0.63686 0.64748 0.65486 0.66669 0.68263 0.68785 0.92602 0.93309 0.95504 0.97131 0.98042 0.99059 0.99901 1.00417 1.02152 1.02266 1.03760 1.04762 1.05034 1.05541 1.06282 1.06960 1.07677 1.07718 1.08675 1.09519 1.10396 1.10853 1.11954 1.12555 1.13437 1.14326 1.17182 1.19971 1.23545 1.26045 1.27132 1.27476 1.28633 1.29214 1.30426 1.32309 1.33860 1.34397 1.35362 1.35717 1.38439 1.38820 1.40712 1.41195 1.42124 1.44808 1.45035 1.46131 1.47645 1.49752 1.51645 1.52005 1.53309 1.55228 1.56989 1.57202 1.60075 1.60486 1.64042 1.64555 1.67727 1.69663 1.70645 1.71767 1.73992 1.74737 1.76030 1.77314 1.79432 1.81512 1.83881 1.84663 2.02217 2.03534 2.04291 2.04712 2.05537 2.21406 2.24509 2.25946 2.28050 2.30414 2.31119 2.34733 2.36568 2.37059 2.37192 2.41780 2.43673 2.46580 2.55475 2.55914 2.57070 2.57577 2.62053 2.67557 2.69040 2.69685 2.70408 2.71216 2.72857 2.75230 2.77111 2.79077 2.81007 2.81674 2.82364 2.87840 3.06934 3.07708 3.08358 3.08900 3.08991 3.10282 3.10638 3.11577 3.13013 3.13550 3.14380 3.15226 3.15923 3.17364 3.17845 3.18936 3.19773 3.21682 3.28350 3.29654 3.31465 3.31655 3.33698 3.34899 3.35201 3.35357 3.40024 3.67752 3.69460 3.70562 3.71177 3.72041 3.72736 3.74766 3.75438 3.79792 3.90330 3.90784 3.91795 3.92579 3.93089 3.94086 3.94360 3.95055 3.95973 5.00346 5.01983 5.02229 5.02914 5.04159 5.04754 5.05534 5.06165 5.08407 5.34652 5.38144 5.41078 5.41843 5.43596 5.46711 5.48070 5.50792 5.51645 5.64784 5.65562 5.66083 5.67529 5.68115 5.71436 5.73810 5.74809 5.76923 49.88018 49.90496 49.91826 49.91913 49.92166 49.92918 49.93307 49.95184 49.97487 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 -0.723650 0.396737 0.342641 0.397078 0.416035 0.368516 -0.741994 0.359629 -0.770890 0.376163 0.391518 0.387500 -0.752378 0.336438 -0.775779 0.375594 -0.774017 0.418417 -0.769484 0.353863 0.407356 -0.752832 0.419703 0.319220 -0.778613 0.382484 0.390745 -0.00000 0.7089 -5.5402 1.5706 5.8020 -57.7076 -63.5316 -60.2248 -28.4670 -1.5579 -1.2804 2.7804 -3.0436 0.2632 -28.4670 -1.5579 -1.2804 6.5807 -6.7506 22.7200 -3.5775 -21.1840 29.7180 3.2528 -57.7432 -27.3966 3.3377 -1120.6682 -894.5873 -630.7668 -219.8909 -96.3843 -188.9305 2.9008 26.6924 -5.9882 -329.5468 -282.3382 -243.4547 -14.1974 24.4200 -37.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3301918 RMSD=1.303e-09 PG=C01 [X(H18O9)] 0 2.2258396124 0.2233938491 0.6826762493 0 2.0105914181 1.0088497813 0.1318492657 0 3.146235411 0.3298359586 0.9529161806 0 -1.4976886122 0.5260431248 -1.3217070879 0 -2.0280548375 -0.5995004529 0.5004590839 0 1.7859941867 -1.1089686961 -0.5149508194 0 1.2494339743 2.2275339018 -0.9431605794 0 1.803136566 2.8462872116 -1.4348959042 0 -0.7892133515 2.5450762868 0.9738774716 0 -0.0578032924 2.5942957373 0.3284406181 0 0.8264442498 1.6385780239 -1.6079800731 0 -0.5035762839 1.8444168069 1.5979410366 0 -1.8156145283 -1.2776379189 1.1905094597 0 -2.6519491393 -1.492791701 1.6217050436 0 -2.1786194064 0.701077345 -0.6402031742 0 -1.7861457083 1.4140464623 -0.0915659419 0 1.4354751245 -1.6791740616 -1.2288445937 0 0.8065520673 -2.2903050829 -0.7858956982 0 -0.0353919954 0.2823954441 -2.3912767286 0 -0.0760768339 0.190383774 -3.3509279062 0 0.4826516402 -0.4921775163 -2.0546969445 0 -0.4313828307 -3.3245828728 -0.000476206 0 -0.9632236143 -2.6407030803 0.4664195599 0 -0.0161194432 -3.8433138969 0.6993674756 0 0.0856186244 0.3358742659 2.5028903547 0 0.8793462314 0.2316186326 1.9404023775 0 -0.5688767567 -0.288177872 2.1297968495 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:2.2258,.2234,.6827;2.0106,1.0089,.1318;3.1462,.3298,.9529;-1.4977,.526,-1.3217;-2.0281,-.5995,.5005;1.786,-1.109,-.515;1.2494,2.2275,-.9432;1.8031,2.8463,-1.4349;-.7892,2.5451,.9739;-.0578,2.5943,.3284;.8264,1.6386,-1.608;-.5036,1.8444,1.5979;-1.8156,-1.2776,1.1905;-2.6519,-1.4928,1.6217;-2.1786,.7011,-.6402;-1.7861,1.414,-.0916;1.4355,-1.6792,-1.2288;.8066,-2.2903,-.7859;-.0354,.2824,-2.3913;-.0761,.1904,-3.3509;.4827,-.4922,-2.0547;-.4314,-3.3246,-.0005;-.9632,-2.6407,.4664;-.0161,-3.8433,.6994;.0856,.3359,2.5029;.8793,.2316,1.9404;-.5689,-.2882,2.1298; 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 CONF89 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 45 611.0199012369 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) -0.0259905088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983200 0.000000 0.965136 1.557208 0.000000 4.239553 3.828049 5.174789 0.000000 4.336586 4.362720 5.276520 2.206451 0.000000 1.844713 2.225747 2.464761 3.755888 3.979646 0.000000 2.759219 1.794491 3.285456 3.253468 4.562685 3.406393 0.000000 3.397405 2.423614 3.719958 4.036309 5.504278 4.060867 0.965011 0.000000 3.816484 3.302713 4.516136 3.138175 3.412802 4.711725 2.816372 3.551506 0.000000 3.310843 2.613531 3.972859 3.012296 3.756570 4.221974 1.860202 2.576034 0.976715 0.000000 3.034495 2.196763 3.694919 2.592543 4.195554 3.108772 0.983755 1.562833 3.177747 2.333456 0.000000 3.303806 3.027976 4.003890 3.354208 3.082407 4.292893 3.110791 3.939894 0.980799 1.540345 3.476961 0.000000 4.341007 4.581336 5.221147 3.108951 0.990541 3.988562 5.121845 6.082341 3.964035 4.338771 4.828699 3.410963 0.000000 5.255463 5.497014 6.114589 3.751225 1.563460 4.940441 5.969937 6.929517 4.493756 5.010630 5.686437 3.969009 0.965234 0.000000 4.623576 4.270864 5.570451 0.979158 1.736457 4.360059 3.764758 4.592150 2.817097 3.003399 3.293313 3.020312 2.720036 3.186429 0.000000 4.255952 3.824828 5.157018 1.544346 2.112672 4.393751 3.256028 4.091307 1.846151 2.134610 3.029117 2.164402 2.981568 3.483478 0.981511 0.000000 2.810401 3.067200 3.423872 3.670839 4.018983 0.978592 3.921555 4.545045 5.257900 4.787229 3.394428 4.915926 4.072357 4.986723 4.367353 4.608715 0.000000 3.238790 3.629930 3.919531 3.678102 3.542390 1.558292 4.542218 5.272472 5.387410 5.084111 4.014018 4.949246 3.436194 4.288799 4.228575 4.574538 0.982461 0.000000 3.816522 3.328656 4.616127 1.828019 3.620854 2.962084 2.744336 3.296725 4.124589 3.569629 1.787609 4.309636 4.293261 5.108981 2.799103 3.103940 2.713384 3.147206 0.000000 4.644338 4.141716 5.378273 2.500277 4.389455 3.632959 3.421155 3.775771 4.975649 4.395097 2.439196 5.235445 5.079934 5.847673 3.468360 3.878805 3.206754 3.675900 0.964910 0.000000 3.323245 3.060828 4.100746 2.344311 3.583851 2.109491 3.036494 3.643238 4.473792 3.936719 2.204057 4.446806 4.053436 4.933851 3.241452 3.554577 1.731723 2.224417 0.990767 1.567891 0.000000 4.485049 4.975881 5.202219 4.208323 3.197870 3.176538 5.877057 6.717907 5.960730 5.939770 5.366485 5.410980 2.743087 3.304216 4.434865 4.929329 2.775143 1.794184 4.345461 4.868959 3.616324 0.000000 4.291846 4.719613 5.093961 3.675776 2.302506 3.296589 5.530145 6.432326 5.213454 5.314512 5.081170 4.648432 1.763185 2.346099 3.724151 4.174870 3.090666 2.196174 4.191874 4.834690 3.614242 0.984143 0.000000 4.643788 5.288963 5.242133 5.036970 3.822273 3.492682 6.415194 7.253657 6.440851 6.448422 6.007071 5.778869 3.172081 3.650104 5.207912 5.603428 3.241702 2.301007 5.154991 5.716573 4.366206 0.965042 1.548400 0.000000 2.811828 3.127339 3.430719 4.143739 3.058149 3.753160 4.099769 4.975761 2.825559 3.138355 4.375513 1.855205 2.817881 3.408047 3.890910 3.375968 4.450660 4.269974 4.895955 5.857858 4.649183 4.464648 3.755968 4.552874 0.000000 1.842549 2.270389 2.474583 4.047016 3.349205 2.940739 3.526411 4.368354 3.011702 3.009803 3.817506 2.151946 3.178523 3.942741 4.028780 3.554135 3.742263 3.714579 4.427501 5.377054 4.079469 4.258120 3.717246 4.352827 0.978399 0.000000 3.188464 3.511087 3.945763 3.665860 2.209268 3.635080 4.367852 5.306444 3.067903 3.437257 4.430608 2.198885 1.848147 2.459358 3.353028 3.051846 4.151237 3.794941 4.588057 5.523605 4.319412 3.711701 2.908042 3.871777 0.978266 1.550293 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:.6074,-.9765,2.0404;1.3696,-1.0844,1.4288;.8732,-1.3837,2.8741;.308,.1503,-2.0357;-1.0134,1.6101,-1.04;-.7057,-1.7791,1.0231;2.4833,-1.1218,.0222;3.228,-1.7355,.0159;2.2752,1.6827,-.1304;2.5068,.7363,-.0619;1.8671,-1.4196,-.6845;1.605,1.8109,.5741;-1.68,1.839,-.344;-2.0807,2.6725,-.6201;.3034,1.129,-2.0647;1.0425,1.3866,-1.4724;-1.2863,-2.1575,.3323;-2.0351,-1.5268,.2503;.4222,-1.6453,-1.7125;.3856,-2.3222,-2.3992;-.2568,-1.893,-1.0349;-3.3384,-.3167,.0127;-2.8022,.4996,-.108;-3.8102,-.1887,.8447;.185,1.79,1.7679;.2732,.8333,1.9531;-.5292,1.8508,1.1021; 0.7941716 0.6553667 0.5804753 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= 1.49D-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= 567 561 561 561 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337265924839 -688.354303904727 -0.017037979888 -688.354377742626 -0.000073837899 -688.354391257946 -0.000013515320 -688.354398439681 -0.000007181735 -688.354398498059 -0.000000058378 -688.354398506997 -0.000000008938 -688.354398507398 -0.000000000401 -688.354398507 8 6.859029884095e+02 -2.849545008874e+03 8.642837859896e+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. PT924.700S Sat Oct 1 12:40:19 2022 -19.13192 -19.13080 -19.12874 -19.12853 -19.12217 -19.11369 -19.11284 -19.11195 -19.11159 -1.02962 -1.02180 -1.01728 -1.01324 -1.00894 -1.00250 -0.99749 -0.99231 -0.98659 -0.55129 -0.53824 -0.53700 -0.53223 -0.53036 -0.52253 -0.52042 -0.51988 -0.51853 -0.44060 -0.42764 -0.41946 -0.41709 -0.39767 -0.39210 -0.38582 -0.38392 -0.36850 -0.33424 -0.33013 -0.32833 -0.32598 -0.32028 -0.31858 -0.31748 -0.31543 -0.31065 0.00337 0.03620 0.04875 0.05170 0.07236 0.08187 0.09176 0.10229 0.10495 0.11794 0.12393 0.13170 0.13616 0.13976 0.14757 0.14983 0.15284 0.17030 0.17723 0.18018 0.18616 0.19031 0.19765 0.20362 0.21404 0.21880 0.22197 0.23150 0.23768 0.24277 0.24629 0.24796 0.25639 0.25872 0.26545 0.26947 0.27138 0.27756 0.28278 0.28721 0.29170 0.29195 0.29868 0.31082 0.32620 0.33392 0.34572 0.40284 0.43356 0.44191 0.44647 0.45009 0.46682 0.48126 0.48591 0.49631 0.49926 0.50860 0.51323 0.51545 0.52292 0.53452 0.53953 0.54385 0.55774 0.56246 0.56872 0.57303 0.58981 0.59636 0.60481 0.61129 0.63539 0.64551 0.65175 0.66245 0.67414 0.68036 0.68506 0.69627 0.70247 0.71498 0.72815 0.73590 0.75985 0.78080 0.78873 0.80827 0.80894 0.83268 0.84095 0.84246 0.85034 0.85922 0.86269 0.87136 0.87461 0.88423 0.89236 0.89707 0.89982 0.90545 0.91213 0.91687 0.92918 0.93101 0.93697 0.94909 0.95867 0.96517 0.97525 0.98040 0.98704 0.99550 1.00846 1.01155 1.02012 1.02515 1.03187 1.04066 1.04631 1.05018 1.05861 1.06869 1.07623 1.08397 1.09738 1.10001 1.10212 1.11217 1.12621 1.12963 1.14137 1.14492 1.16657 1.17766 1.18451 1.19146 1.20386 1.20646 1.22582 1.22931 1.24770 1.25439 1.26715 1.28184 1.28785 1.29853 1.31207 1.32152 1.32479 1.33712 1.34778 1.35390 1.36069 1.37968 1.39905 1.42015 1.42888 1.43246 1.44392 1.45905 1.49002 1.49317 1.49869 1.51016 1.52625 1.53877 1.55328 1.55538 1.57417 1.58626 1.58688 1.59664 1.59887 1.61343 1.65432 1.66577 1.69565 1.71464 1.72076 1.75015 1.76109 1.78374 1.79937 1.80906 1.85978 1.89265 1.92203 1.95776 2.00133 2.03125 2.05333 2.08708 2.11697 2.14248 2.16639 2.19922 2.20347 2.21792 2.23101 2.24791 2.26735 2.28546 2.32584 2.34692 2.36105 2.70429 2.70982 2.73166 2.74097 2.74733 2.76185 2.77025 2.78563 2.79405 2.82671 2.84064 2.85810 2.87294 2.88809 2.94311 2.95520 2.98735 3.02570 3.09150 3.10269 3.12418 3.15006 3.17340 3.18168 3.19590 3.20890 3.22371 3.23738 3.24721 3.25461 3.27705 3.28870 3.30537 3.32633 3.33499 3.36282 3.36900 3.37423 3.38165 3.39637 3.40640 3.41223 3.41972 3.43443 3.45036 3.45467 3.46461 3.47242 3.48080 3.48621 3.50432 3.50937 3.51152 3.51391 3.54264 3.55008 3.55220 3.56297 3.57510 3.58955 3.59376 3.62265 3.64620 3.78532 3.79280 3.84011 3.84699 3.85987 3.86989 3.93555 3.95825 3.96605 4.01295 4.03090 4.03815 4.05435 4.07566 4.12086 4.14884 4.15498 4.17896 4.18502 4.18876 4.19539 4.21441 4.22009 4.22563 4.24364 4.26652 4.29234 4.31271 4.33414 4.35284 4.36350 4.36594 4.38695 4.39993 4.41461 4.42884 4.63663 4.63874 4.64458 4.65363 4.65864 4.74056 4.75312 4.75783 4.77312 4.84674 4.85029 4.85416 4.86797 4.88130 4.88850 4.89413 4.90154 4.91723 5.03460 5.03828 5.04195 5.04768 5.06129 5.13165 5.15352 5.17499 5.18833 5.19146 5.20107 5.21403 5.23346 5.23983 5.25130 5.25613 5.26245 5.26823 5.27322 5.28890 5.29350 5.30906 5.32031 5.32981 5.34318 5.34943 5.36659 5.37305 5.38074 5.38753 5.39869 5.40113 5.41795 5.42463 5.43440 5.44378 5.44791 5.44983 5.45614 5.46189 5.48205 5.51178 5.55442 5.56340 5.57411 5.57569 5.58490 5.59214 5.60060 5.60807 5.60909 5.62016 5.62615 5.63162 5.66250 5.67510 5.68290 5.70185 5.71462 5.74417 5.75109 5.76034 5.77706 5.79051 5.79906 5.82549 5.86556 5.88138 5.91030 5.91377 5.94940 5.95604 6.94250 6.94773 6.95447 6.98110 6.98313 6.98846 6.99926 7.00116 7.00989 7.01945 7.03681 7.05517 7.06386 7.07691 7.11072 7.11842 7.13502 7.18566 14.36647 14.36982 14.37721 14.37896 14.38304 14.38439 14.38762 14.38850 14.39639 14.39935 14.40213 14.40753 14.41129 14.42591 14.43535 14.43687 14.44714 14.45417 14.46437 14.47260 14.47909 14.47916 14.48389 14.48905 14.49632 14.50358 14.52137 14.66882 14.67447 14.67767 14.68322 14.68932 14.69551 14.70501 14.71390 14.72542 15.04821 15.05569 15.06200 15.06429 15.06909 15.07438 15.08069 15.08718 15.09031 50.00811 50.01915 50.03173 50.03780 50.04401 50.06801 50.08120 50.08465 50.10620 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 -0.734140 0.443487 0.303717 0.424643 0.485896 0.426036 -0.722253 0.314972 -0.823971 0.386729 0.426725 0.413710 -0.776862 0.298063 -0.860441 0.420413 -0.885069 0.464699 -0.780937 0.313835 0.483401 -0.812235 0.498620 0.296806 -0.850716 0.422528 0.422344 -0.00000 0.6929 -5.3683 1.4556 5.6051 -57.1186 -62.4975 -59.5132 -27.4357 -1.3905 -1.1867 2.5912 -2.7877 0.1966 -27.4357 -1.3905 -1.1867 6.6520 -5.8049 21.9822 -3.4882 -20.9449 28.4253 3.2238 -55.9619 -26.8261 3.0734 -1110.5600 -883.4393 -622.9383 -211.2739 -93.1591 -181.5786 4.0580 26.7675 -5.8238 -325.0512 -282.3008 -239.7323 -14.1749 23.9389 -36.5590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543985 RMSD=7.321e-09 Dipole=1.8841654,-0.1697237,-1.1331699 Quadrupole=5.109924,-5.2074986,0.0975746,12.4707643,-2.801673,-15.2295903 PG=C01 [X(H18O9)] 0 2.2258396124 0.2233938491 0.6826762493 0 2.0105914181 1.0088497813 0.1318492657 0 3.146235411 0.3298359586 0.9529161806 0 -1.4976886122 0.5260431248 -1.3217070879 0 -2.0280548375 -0.5995004529 0.5004590839 0 1.7859941867 -1.1089686961 -0.5149508194 0 1.2494339743 2.2275339018 -0.9431605794 0 1.803136566 2.8462872116 -1.4348959042 0 -0.7892133515 2.5450762868 0.9738774716 0 -0.0578032924 2.5942957373 0.3284406181 0 0.8264442498 1.6385780239 -1.6079800731 0 -0.5035762839 1.8444168069 1.5979410366 0 -1.8156145283 -1.2776379189 1.1905094597 0 -2.6519491393 -1.492791701 1.6217050436 0 -2.1786194064 0.701077345 -0.6402031742 0 -1.7861457083 1.4140464623 -0.0915659419 0 1.4354751245 -1.6791740616 -1.2288445937 0 0.8065520673 -2.2903050829 -0.7858956982 0 -0.0353919954 0.2823954441 -2.3912767286 0 -0.0760768339 0.190383774 -3.3509279062 0 0.4826516402 -0.4921775163 -2.0546969445 0 -0.4313828307 -3.3245828728 -0.000476206 0 -0.9632236143 -2.6407030803 0.4664195599 0 -0.0161194432 -3.8433138969 0.6993674756 0 0.0856186244 0.3358742659 2.5028903547 0 0.8793462314 0.2316186326 1.9404023775 0 -0.5688767567 -0.288177872 2.1297968495