Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF166 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9114,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.655,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211526/Gau-30396.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211526/" 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 CONF166 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 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 26 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9857 0.9842 1.7759 1.7755 1.764 1.7656 0.983 1.7621 1.7877 0.9814 0.9619 0.962 0.9817 0.9781 0.9622 1.8125 1.7932 0.9689 1.6979 0.9788 0.9794 1.7733 0.9829 0.962 1.7685 0.9905 0.9622 0.9813 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 26 11 26 26 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.5282 98.3272 95.8612 99.0174 114.8341 138.4218 103.4695 92.0791 104.4597 103.9757 94.8928 100.5261 103.3925 101.9113 98.0484 96.6413 99.4892 106.4591 103.6154 97.9217 104.5556 97.7143 105.0904 104.553 89.5639 103.4058 122.4499 109.5337 123.1392 106.613 97.9111 104.2136 104.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 1 2 3 4 5 10 11 16 18 20 23 26 2 3 4 5 10 11 16 18 20 23 26 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 25 5 5 26 2 1 13 3 2 2 1 4 5 5 26 2 1 13 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1709 171.0815 170.4193 167.8418 169.3856 172.9128 171.521 173.2575 173.3445 170.516 179.3385 180.5298 180.9942 179.2198 177.7644 178.418 187.9315 177.2506 180.0383 184.7804 178.286 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 11 11 26 26 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 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 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 27 20 27 20 27 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 27 23.2922 -79.355 -82.1796 175.1732 129.2567 26.6095 -124.7716 -17.09 132.7379 -119.5806 -7.9265 99.755 -139.6903 -33.455 -40.1949 66.0403 115.926 -137.8388 6.731 -98.6793 114.352 8.9418 -98.9272 155.6625 69.476 169.1233 -35.1087 64.5387 62.3629 161.7839 -42.1185 57.3025 13.8717 123.2295 -116.4261 -86.4467 22.9111 143.2555 -120.1281 -27.782 109.4017 -15.2731 77.073 -145.7432 8.2411 -98.2401 -92.0081 161.5107 73.7274 -29.5287 -156.9676 179.0637 75.8076 -51.6313 -7.1957 99.4068 99.4782 -153.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 596.3510410668 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.87D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00204 0.00229 0.00264 0.00280 0.00316 0.00374 0.00397 0.00517 0.00657 0.00684 0.00778 0.01008 0.01105 0.01414 0.01506 0.01869 0.02080 0.02332 0.03212 0.03795 0.04022 0.04057 0.04109 0.04298 0.04579 0.04829 0.04923 0.04947 0.05275 0.05364 0.05497 0.05620 0.05677 0.05712 0.06010 0.06064 0.06342 0.06384 0.06483 0.06656 0.06768 0.07176 0.07238 0.07427 0.07542 0.07621 0.07876 0.08130 0.08460 0.09041 0.09377 0.09811 0.10920 0.11617 0.12480 0.22431 0.44081 0.46855 0.48048 0.48215 0.48968 0.49501 0.50037 0.50364 0.50682 0.50872 0.52975 0.54910 0.55001 0.55046 0.55057 0.55068 0.56560 0.60883 -4.36015542e-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 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 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 1.85957 1.85909 3.38799 3.37807 3.42985 3.39425 1.85578 3.40770 3.49142 1.85194 1.82391 1.82368 1.85996 1.85443 1.82418 3.45026 3.40914 1.84531 3.31578 1.85372 1.85477 3.39219 1.85937 1.82371 3.39322 1.86877 1.82328 1.85972 1.82394 1.82377 1.71748 1.66827 1.76818 2.00555 2.37751 1.94574 1.57304 1.83486 1.82981 1.65030 1.88123 1.81342 1.81056 1.67731 1.68726 1.71384 1.86558 1.90481 1.69622 1.83472 1.71509 1.95406 1.83604 1.48731 1.82728 2.14075 1.93788 2.16764 1.86290 1.72654 1.92125 1.83525 3.21111 3.01653 2.97080 2.93896 2.98391 2.95048 2.99561 2.96652 3.01016 3.00540 2.97404 3.12248 3.09540 3.13769 3.09208 3.03431 3.08963 3.33088 3.06317 3.10943 3.24909 3.05820 0.37010 -1.55659 -1.47509 2.88141 2.20074 0.27406 -2.25211 -0.36823 2.19887 -2.20043 -0.21311 1.67077 -2.52139 -0.63923 -0.76941 1.11276 1.96995 -2.43107 0.16806 -1.79366 2.04791 0.08619 -1.65422 2.66725 1.28735 2.99115 -0.54124 1.16256 1.07274 2.80020 -0.77079 0.95667 0.29954 2.22713 -1.95364 -1.58231 0.34529 2.44770 -2.09083 -0.55653 1.89903 -0.25800 1.27630 -2.55133 0.16081 -1.73774 -1.56180 2.82284 1.36394 -0.43344 -2.72153 -2.97981 1.50600 -0.78209 -0.12293 1.77473 1.87273 -2.51280 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 0.00046 0.00025 0.00014 0.00002 -0.00001 0.00025 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00010 0.00004 -0.00011 0.00002 0.00001 0.00011 0.00001 0.00001 0.00013 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00013 0.00008 -0.00000 0.00012 -0.00008 0.00030 0.00009 0.00005 0.00003 -0.00009 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00007 0.00002 -0.00006 -0.00007 0.00004 -0.00014 0.00003 0.00006 0.00013 -0.00005 -0.00012 -0.00004 0.00005 0.00002 -0.00006 0.00003 0.00009 0.00013 0.00009 0.00007 0.00005 0.00021 -0.00007 0.00011 0.00003 0.00020 0.00013 0.00003 -0.00004 -0.00007 0.00013 0.00002 -0.00006 -0.00020 0.00003 -0.00016 -0.00022 -0.00001 -0.00040 -0.00001 -0.00034 0.00006 -0.00028 -0.00004 -0.00037 -0.00004 -0.00001 -0.00001 0.00002 0.00009 0.00012 -0.00006 -0.00005 -0.00020 -0.00018 -0.00015 -0.00013 -0.00008 -0.00015 -0.00000 -0.00007 0.00007 -0.00000 0.00014 0.00013 0.00002 0.00002 -0.00032 -0.00022 -0.00033 -0.00024 0.00023 0.00023 0.00010 0.00021 0.00020 0.00008 -0.00002 0.00012 0.00017 -0.00002 0.00013 0.00018 -0.00028 -0.00029 -0.00038 -0.00039 0.00000 0.00003 -0.00007 -0.00006 -0.00003 -0.00013 0.00037 0.00046 0.00042 0.00052 -0.00001 -0.00001 -0.00005 -0.00030 0.00008 0.00007 -0.00002 0.00011 0.00014 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00016 -0.00002 0.00011 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00009 -0.00000 0.00008 -0.00003 0.00015 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00000 0.00002 -0.00001 0.00002 0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00014 0.00001 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00007 -0.00000 -0.00001 -0.00006 0.00004 -0.00010 0.00003 0.00016 -0.00004 -0.00008 0.00003 -0.00024 -0.00010 0.00011 0.00002 -0.00002 -0.00007 0.00008 -0.00002 0.00009 -0.00003 -0.00003 -0.00005 0.00008 0.00018 0.00011 -0.00004 0.00010 -0.00005 -0.00005 -0.00020 -0.00008 -0.00004 -0.00007 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00006 0.00003 0.00011 0.00009 0.00006 0.00003 0.00004 0.00000 0.00008 0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00007 -0.00003 -0.00005 -0.00001 0.00007 0.00007 0.00002 0.00002 0.00002 -0.00003 0.00004 0.00003 0.00011 0.00003 0.00002 0.00009 0.00000 -0.00005 -0.00006 -0.00011 -0.00007 -0.00006 -0.00011 -0.00008 -0.00006 -0.00012 -0.00012 -0.00014 -0.00010 -0.00012 -0.00002 0.00000 0.00041 -0.00005 0.00022 0.00009 -0.00003 0.00036 0.00015 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00000 -0.00009 -0.00006 0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00014 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00011 -0.00000 -0.00001 0.00020 -0.00011 0.00045 0.00008 0.00004 0.00003 -0.00012 0.00006 0.00000 -0.00003 -0.00001 0.00005 0.00014 0.00005 -0.00008 -0.00006 0.00002 -0.00000 0.00004 0.00006 0.00016 -0.00007 -0.00017 -0.00005 0.00007 0.00003 0.00001 0.00003 0.00008 0.00007 0.00013 -0.00003 0.00008 0.00037 -0.00011 0.00002 0.00006 -0.00004 0.00003 0.00014 -0.00002 -0.00009 0.00006 0.00010 -0.00008 -0.00011 -0.00000 -0.00020 -0.00027 0.00006 -0.00022 0.00010 -0.00038 0.00016 -0.00032 -0.00009 -0.00057 -0.00012 -0.00005 -0.00009 -0.00001 0.00007 0.00014 -0.00004 -0.00004 -0.00014 -0.00014 -0.00004 -0.00004 -0.00002 -0.00012 0.00003 -0.00007 0.00015 0.00005 0.00008 0.00008 -0.00002 -0.00003 -0.00038 -0.00025 -0.00038 -0.00025 0.00030 0.00030 0.00013 0.00022 0.00022 0.00005 0.00002 0.00015 0.00027 0.00001 0.00014 0.00027 -0.00028 -0.00034 -0.00043 -0.00050 -0.00007 -0.00003 -0.00018 -0.00014 -0.00009 -0.00025 0.00024 0.00032 0.00032 0.00039 1.85955 1.85910 3.38841 3.37801 3.43007 3.39434 1.85575 3.40805 3.49156 1.85194 1.82391 1.82368 1.85992 1.85444 1.82418 3.45017 3.40908 1.84533 3.31577 1.85374 1.85478 3.39222 1.85936 1.82371 3.39336 1.86877 1.82329 1.85972 1.82393 1.82374 1.71737 1.66826 1.76818 2.00574 2.37740 1.94620 1.57312 1.83490 1.82984 1.65019 1.88129 1.81342 1.81053 1.67730 1.68730 1.71398 1.86563 1.90473 1.69615 1.83474 1.71508 1.95409 1.83610 1.48747 1.82722 2.14058 1.93783 2.16772 1.86294 1.72654 1.92128 1.83533 3.21118 3.01666 2.97078 2.93904 2.98428 2.95037 2.99563 2.96658 3.01012 3.00542 2.97418 3.12246 3.09531 3.13775 3.09218 3.03423 3.08952 3.33087 3.06297 3.10916 3.24916 3.05798 0.37020 -1.55697 -1.47493 2.88109 2.20065 0.27349 -2.25223 -0.36828 2.19879 -2.20045 -0.21304 1.67091 -2.52143 -0.63927 -0.76955 1.11261 1.96992 -2.43111 0.16804 -1.79378 2.04794 0.08612 -1.65406 2.66730 1.28743 2.99123 -0.54127 1.16253 1.07236 2.79995 -0.77117 0.95642 0.29985 2.22744 -1.95351 -1.58208 0.34551 2.44775 -2.09081 -0.55638 1.89931 -0.25799 1.27644 -2.55106 0.16053 -1.73808 -1.56224 2.82233 1.36387 -0.43347 -2.72171 -2.97995 1.50590 -0.78234 -0.12268 1.77505 1.87305 -2.51241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001369 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.147190e-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 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 26 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.984 0.9838 1.7928 1.7876 1.815 1.7962 0.982 1.8033 1.8476 0.98 0.9652 0.965 0.9843 0.9813 0.9653 1.8258 1.804 0.9765 1.7546 0.9809 0.9815 1.7951 0.9839 0.9651 1.7956 0.9889 0.9648 0.9841 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 26 11 26 26 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.4942 98.4043 95.5846 101.3094 114.9094 136.2213 111.483 90.1287 105.1296 104.8405 94.5554 107.7867 103.9012 103.7374 96.1029 96.6727 98.1957 106.89 109.1374 97.186 105.1218 98.2672 111.9591 105.1975 85.2168 104.6957 122.6558 111.0322 124.1967 106.7364 98.9232 110.0797 105.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 2 3 4 5 10 11 16 18 20 23 26 2 3 4 5 10 11 16 18 20 23 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 5 5 26 2 1 13 3 2 2 1 4 5 5 26 2 1 13 3 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8347 170.2146 168.3899 170.9654 169.05 171.6358 169.9693 172.4693 172.1965 170.3999 178.9051 177.3536 179.7762 177.1631 173.853 177.0226 190.8451 175.5067 178.1574 186.1592 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 11 11 26 26 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 1 1 1 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 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 27 20 27 20 27 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 21.205 -89.186 -84.5162 165.0928 126.0933 15.7023 -129.0365 -21.0982 125.9861 -126.0756 -12.2103 95.728 -144.465 -36.625 -44.0838 63.7562 112.8699 -139.2901 9.6293 -102.7689 117.3367 4.9385 -94.7797 152.822 73.7595 171.38 -31.0108 66.6098 61.4634 160.4397 -44.1631 54.8131 17.1625 127.6054 -111.9351 -90.6595 19.7835 140.243 -119.7957 -31.8867 108.8066 -14.7826 73.1265 -146.1803 9.2138 -99.565 -89.4846 161.7365 78.1479 -24.8343 -155.9319 -170.7304 86.2874 -44.8103 -7.0433 101.6843 107.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253719927 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:1.366,.4191,.0482;.4063,.5409,.237;1.3942,-.273,-.651;-1.2657,1.8339,.3447;.0863,-1.5669,2.132;2.103,-2.2063,-1.427;1.8354,-1.2059,2.212;1.9113,-.6347,2.9823;-2.1906,-.5566,-1.7096;-1.8275,-1.3894,-1.3474;1.7788,-.5868,1.4523;-1.5417,-.2866,-2.3668;-.8769,-1.6551,1.966;-1.1405,-.7629,1.6951;-1.306,.8657,.5098;-1.6779,.4615,-.3004;1.3489,-1.6824,-1.7134;.5736,-2.1279,-1.3137;-.924,3.5295,.0084;.0044,3.4194,-.2948;-.8483,3.9459,.8724;-.9076,-2.6821,-.5116;-.9029,-2.3861,.4337;-1.1931,-3.6009,-.5107;1.6561,3.0214,-.7857;1.6488,2.0742,-.5291;1.6208,3.0107,-1.7473; 0.000000 0.985733 0.000000 0.984194 1.557898 0.000000 3.002663 2.116374 3.536359 0.000000 3.150281 2.852444 3.336129 4.072866 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5.228040 6.346945 0.981343 0.000000 3.163063 3.392955 3.469294 3.754092 6.193380 5.249015 5.788078 5.978501 5.220493 5.604617 4.817057 4.610575 6.464957 5.806449 4.273303 4.412866 4.701121 5.262123 3.134884 2.211150 3.719372 6.350371 6.344366 7.291131 0.962265 1.536794 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 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0.4890850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.94D-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 -5.91731680e-01 6.27863752e-01 9.51925540e-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 0.001341310 0.000756802 0.000492170 -0.000838257 -0.000044518 0.000214388 0.000322110 -0.000260383 -0.000028445 -0.000420163 0.000219926 -0.000133158 0.001625576 -0.000404567 0.000853017 0.003326626 -0.001898353 0.000288442 0.000468421 -0.003066206 0.000404891 0.001093963 0.001452946 0.003267236 -0.002635606 0.001456055 0.000685461 0.001531382 -0.002694073 0.001248333 -0.000198512 0.001914616 -0.002686427 0.001530366 0.001280137 -0.003224764 -0.001115150 -0.001665513 0.001393452 -0.001313645 0.003878723 -0.001613002 0.000171033 -0.001491604 0.003110065 -0.001447444 -0.000660591 -0.001236936 -0.000219648 0.002181836 -0.002476159 -0.002659678 -0.001247286 0.000979848 -0.002094276 0.000020469 -0.001603569 0.002121334 0.000013346 -0.000436057 -0.000539562 0.002145197 0.002911047 0.000106976 0.001081232 -0.001501559 -0.000220078 -0.000208758 0.000723735 -0.000759802 -0.002576656 -0.000312510 0.000307855 0.002457523 0.001276515 -0.000086551 -0.003230632 0.000842173 0.000601420 0.000590334 -0.003438187 0.003878723 0.001653700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324787861864 -688.324788327817 -0.000000465953 -688.324788326261 0.000000001556 -688.324788334749 -0.000000008488 -688.324788334849 -0.000000000100 -688.324788334866 -0.000000000017 -688.324788335 6 6.859550057117e+02 -2.812945771657e+03 8.457420663353e+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) PT8588.800S Sat Oct 1 19:00:08 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 -0.847807 0.430702 0.438919 0.466186 0.401088 0.313180 -0.741203 0.317888 -0.689632 0.392717 0.402861 0.299898 -0.719916 0.347393 -0.910510 0.425280 -0.729071 0.416751 -0.746285 0.428029 0.314252 -0.777356 0.412934 0.351910 -0.725091 0.418934 0.307947 0.00000 -19.13053 -19.12503 -19.12403 -19.12355 -19.12319 -19.12222 -19.11941 -19.11664 -19.11646 -1.02856 -1.02098 -1.01580 -1.01365 -1.01039 -1.00661 -1.00209 -0.99777 -0.98996 -0.54639 -0.53823 -0.53677 -0.53208 -0.53072 -0.52870 -0.52610 -0.52352 -0.51697 -0.43512 -0.42779 -0.41626 -0.40737 -0.40567 -0.39745 -0.38762 -0.38571 -0.37150 -0.33030 -0.32690 -0.32658 -0.32354 -0.32243 -0.32157 -0.31965 -0.31818 -0.31456 0.00395 0.03473 0.04575 0.05389 0.06803 0.07458 0.09098 0.10039 0.10832 0.11866 0.12222 0.12896 0.13773 0.14544 0.14911 0.15684 0.16105 0.16228 0.16606 0.17336 0.17909 0.18849 0.19162 0.20355 0.20565 0.20955 0.21258 0.22262 0.22597 0.23888 0.24078 0.25188 0.25760 0.26220 0.26487 0.26922 0.27559 0.27788 0.27916 0.28256 0.28753 0.28980 0.29607 0.31324 0.34940 0.36262 0.37544 0.37593 0.39382 0.40869 0.42872 0.45665 0.48272 0.49726 0.50424 0.51886 0.52551 0.53566 0.55021 0.55596 0.56115 0.57655 0.58544 0.59579 0.60408 0.61564 0.62984 0.63663 0.65002 0.66309 0.68826 0.70358 0.91823 0.93287 0.94170 0.95943 0.97244 0.97817 0.98445 0.99324 0.99524 1.01497 1.02477 1.03610 1.04185 1.05662 1.06494 1.06698 1.06977 1.07275 1.08145 1.09566 1.09687 1.09875 1.11240 1.12030 1.13888 1.15493 1.20279 1.23385 1.24189 1.26120 1.27241 1.27579 1.28258 1.28963 1.29777 1.31958 1.32796 1.33264 1.34937 1.36147 1.36340 1.37221 1.39379 1.40562 1.41490 1.42257 1.42893 1.45517 1.47632 1.49261 1.50793 1.52552 1.53531 1.56452 1.57163 1.59009 1.59947 1.61530 1.62315 1.64232 1.66070 1.67140 1.69736 1.72360 1.73808 1.74920 1.75756 1.76237 1.78587 1.79719 1.81311 1.87640 2.02106 2.02965 2.03428 2.03645 2.04377 2.05799 2.20507 2.22598 2.27080 2.27454 2.29451 2.31953 2.34645 2.35961 2.40267 2.41960 2.46098 2.52920 2.55688 2.57444 2.58194 2.59174 2.60647 2.62092 2.68941 2.69764 2.71578 2.72777 2.73772 2.75297 2.76595 2.78275 2.79281 2.82918 2.84514 2.87243 3.06277 3.07361 3.08065 3.08614 3.08754 3.09568 3.10358 3.11606 3.12440 3.13173 3.13807 3.14326 3.15736 3.16666 3.17764 3.18248 3.20121 3.21558 3.29033 3.30101 3.30593 3.31646 3.32606 3.32723 3.34620 3.35644 3.37127 3.67643 3.69570 3.70921 3.71276 3.71842 3.73774 3.74881 3.76150 3.79548 3.89253 3.90019 3.90851 3.91945 3.92043 3.93166 3.93384 3.96836 3.98253 4.99601 5.00239 5.01216 5.01437 5.02220 5.02606 5.03396 5.07177 5.20772 5.34603 5.36978 5.38037 5.39796 5.41353 5.43696 5.46766 5.47429 5.52951 5.63143 5.65317 5.66007 5.67042 5.67308 5.68826 5.71770 5.73664 5.78789 49.87095 49.87572 49.89029 49.89551 49.90191 49.92276 49.93877 49.95047 49.98329 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 -0.816365 0.413116 0.435277 0.460180 0.391095 0.319675 -0.741163 0.321263 -0.699672 0.394831 0.394945 0.304448 -0.739716 0.365529 -0.888171 0.423697 -0.730170 0.402611 -0.745133 0.422663 0.318390 -0.764694 0.405647 0.354923 -0.731199 0.414090 0.313904 -0.00000 -4.84328450e-01 4.96166754e-01 1.35009024e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2310 1.2611 3.4316 3.8577 -53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338 8.0658 -8.3202 0.2544 5.5944 -8.7776 -7.8338 -63.2549 39.0536 31.5498 1.0458 -20.3730 9.8951 27.8772 10.0230 -0.8567 -26.7327 -1369.4823 -956.0438 -695.5317 101.5314 -104.1323 29.8495 -105.5704 -54.3415 24.2270 -491.3415 -298.1566 -228.6241 -27.8645 -9.4159 -23.3456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3247883 4.719E-9 9.498E-6 -9.4425996,6.8764425,2.5661571,0.5344085,-1.0166055,7.6226238 C01 [X(H18O9)] 1.1744579 -0.6272202 -0.7285208 0.000004658 0.000015371 -0.000013646 0.000005702 0.000005237 -0.000002702 0.000000128 -0.000015745 0.000011498 -0.000004631 -0.000010494 -0.000000403 -0.000020898 -0.000002193 -0.000010109 0.000000076 -0.000002925 0.000017132 -0.000013332 0.000021249 0.000013000 0.000005912 0.000004118 0.000001698 0.000000849 0.000003518 -0.000009895 0.000008105 -0.000008527 0.000011113 -0.000000435 -0.000004986 0.000017181 0.000003044 -0.000007054 0.000001647 -0.000005778 0.000014170 0.000011230 -0.000006579 0.000005362 -0.000005075 0.000005947 0.000015188 -0.000012752 -0.000006424 -0.000010865 -0.000007575 0.000000427 -0.000008658 -0.000000492 0.000002306 -0.000004766 0.000016034 0.000016637 0.000003312 -0.000014715 0.000003037 0.000009251 -0.000012873 -0.000000966 -0.000000802 -0.000017286 -0.000001256 0.000001734 0.000007388 0.000004688 0.000002550 -0.000004969 -0.000010017 0.000005658 0.000003624 0.000005910 -0.000002909 -0.000013805 -0.000001671 -0.000023861 0.000014385 0.000004561 -0.000002933 0.000000367 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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7238; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF166 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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7237; Optimization 9Agua-solo CONF166 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/CONF166/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 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 26 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.984 0.9838 1.7928 1.7876 1.815 1.7962 0.982 1.8033 1.8476 0.98 0.9652 0.965 0.9843 0.9813 0.9653 1.8258 1.804 0.9765 1.7546 0.9809 0.9815 1.7951 0.9839 0.9651 1.7956 0.9889 0.9648 0.9841 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 26 11 26 26 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.4942 98.4043 95.5846 101.3094 114.9094 136.2213 111.483 90.1287 105.1296 104.8405 94.5554 107.7867 103.9012 103.7374 96.1029 96.6727 98.1957 106.89 109.1374 97.186 105.1218 98.2672 111.9591 105.1975 85.2168 104.6957 122.6558 111.0322 124.1967 106.7364 98.9232 110.0797 105.1521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 1 2 3 4 5 10 11 16 18 20 23 26 2 3 4 5 10 11 16 18 20 23 26 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 25 5 5 26 2 1 13 3 2 2 1 4 5 5 26 2 1 13 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8347 170.2146 168.3899 170.9654 169.05 171.6358 169.9693 172.4693 172.1965 170.3999 178.9051 177.3536 179.7762 177.1631 173.853 177.0226 190.8451 175.5067 178.1574 186.1592 175.2221 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 2 2 3 3 26 26 3 3 11 11 26 26 2 2 11 11 26 26 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 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 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 27 20 27 20 27 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 27 21.205 -89.186 -84.5162 165.0928 126.0933 15.7023 -129.0365 -21.0982 125.9861 -126.0756 -12.2103 95.728 -144.465 -36.625 -44.0838 63.7562 112.8699 -139.2901 9.6293 -102.7689 117.3367 4.9385 -94.7797 152.822 73.7595 171.38 -31.0108 66.6098 61.4634 160.4397 -44.1631 54.8131 17.1625 127.6054 -111.9351 -90.6595 19.7835 140.243 -119.7957 -31.8867 108.8066 -14.7826 73.1265 -146.1803 9.2138 -99.565 -89.4846 161.7365 78.1479 -24.8343 -155.9319 -170.7304 86.2874 -44.8103 -7.0433 101.6843 107.2996 -143.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00076 0.00097 0.00108 0.00127 0.00152 0.00203 0.00235 0.00243 0.00248 0.00286 0.00377 0.00425 0.00462 0.00517 0.00577 0.00626 0.00636 0.00672 0.00794 0.00828 0.00867 0.00957 0.01017 0.01036 0.01083 0.01108 0.01156 0.01181 0.01256 0.01260 0.01316 0.01355 0.01481 0.01488 0.01571 0.01641 0.01727 0.01793 0.01812 0.01922 0.01957 0.02039 0.02059 0.02111 0.02950 0.03716 0.04046 0.04377 0.04546 0.05280 0.05953 0.06139 0.06394 0.06526 0.06973 0.13899 0.39155 0.41782 0.42977 0.43573 0.44476 0.44922 0.45085 0.45936 0.46242 0.46316 0.46635 0.47157 0.52602 0.52625 0.52626 0.52684 0.52687 0.52858 Angle between quadratic step and forces= 66.78 degrees. 1 2 3 0.00208478 0.00000307 0.00000000 0.00000214 0.00000042 0.00000042 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 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 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 1.85957 1.85909 3.38799 3.37807 3.42985 3.39425 1.85578 3.40770 3.49142 1.85194 1.82391 1.82368 1.85996 1.85443 1.82418 3.45026 3.40914 1.84531 3.31578 1.85372 1.85477 3.39219 1.85937 1.82371 3.39322 1.86877 1.82328 1.85972 1.82394 1.82377 1.71748 1.66827 1.76818 2.00555 2.37751 1.94574 1.57304 1.83486 1.82981 1.65030 1.88123 1.81342 1.81056 1.67731 1.68726 1.71384 1.86558 1.90481 1.69622 1.83472 1.71509 1.95406 1.83604 1.48731 1.82728 2.14075 1.93788 2.16764 1.86290 1.72654 1.92125 1.83525 3.21111 3.01653 2.97080 2.93896 2.98391 2.95048 2.99561 2.96652 3.01016 3.00540 2.97404 3.12248 3.09540 3.13769 3.09208 3.03431 3.08963 3.33088 3.06317 3.10943 3.24909 3.05820 0.37010 -1.55659 -1.47509 2.88141 2.20074 0.27406 -2.25211 -0.36823 2.19887 -2.20043 -0.21311 1.67077 -2.52139 -0.63923 -0.76941 1.11276 1.96995 -2.43107 0.16806 -1.79366 2.04791 0.08619 -1.65422 2.66725 1.28735 2.99115 -0.54124 1.16256 1.07274 2.80020 -0.77079 0.95667 0.29954 2.22713 -1.95364 -1.58231 0.34529 2.44770 -2.09083 -0.55653 1.89903 -0.25800 1.27630 -2.55133 0.16081 -1.73774 -1.56180 2.82284 1.36394 -0.43344 -2.72153 -2.97981 1.50600 -0.78209 -0.12293 1.77473 1.87273 -2.51280 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00001 0.00028 -0.00137 -0.00025 -0.00006 -0.00004 0.00023 0.00081 -0.00008 0.00000 -0.00001 -0.00005 0.00008 -0.00001 -0.00031 -0.00087 0.00002 0.00028 0.00002 0.00001 -0.00034 0.00001 -0.00001 -0.00024 -0.00003 -0.00000 0.00009 -0.00002 0.00003 0.00027 0.00023 -0.00003 0.00255 -0.00285 0.00335 -0.00002 0.00005 0.00004 -0.00051 -0.00000 0.00001 -0.00003 -0.00038 0.00028 0.00095 0.00024 -0.00126 -0.00034 -0.00001 0.00037 -0.00051 0.00009 0.00156 -0.00017 -0.00201 -0.00010 0.00070 0.00002 0.00015 -0.00091 0.00012 -0.00027 -0.00006 -0.00037 -0.00014 0.00088 -0.00013 -0.00031 0.00004 -0.00021 0.00011 0.00024 -0.00042 0.00008 0.00053 -0.00012 -0.00004 -0.00012 0.00027 -0.00021 -0.00030 0.00032 -0.00089 -0.00026 -0.00378 -0.00033 -0.00385 -0.00073 -0.00426 -0.00056 -0.00010 -0.00061 -0.00015 0.00229 0.00275 0.00072 0.00030 0.00099 0.00058 -0.00045 -0.00086 -0.00185 -0.00113 -0.00105 -0.00033 -0.00162 -0.00089 0.00036 -0.00006 0.00019 -0.00024 -0.00136 -0.00061 -0.00118 -0.00044 0.00090 0.00112 -0.00042 0.00092 0.00113 -0.00041 -0.00088 0.00070 0.00182 -0.00097 0.00060 0.00173 -0.00260 -0.00268 -0.00363 -0.00371 -0.00064 -0.00094 -0.00177 -0.00214 -0.00244 -0.00326 0.00273 0.00266 0.00235 0.00229 0.00001 0.00001 0.00028 -0.00137 -0.00025 -0.00006 -0.00004 0.00023 0.00081 -0.00008 0.00000 -0.00001 -0.00005 0.00008 -0.00001 -0.00031 -0.00087 0.00002 0.00028 0.00002 0.00001 -0.00034 0.00001 -0.00001 -0.00024 -0.00003 -0.00000 0.00009 -0.00002 0.00003 0.00027 0.00023 -0.00003 0.00255 -0.00285 0.00335 -0.00002 0.00005 0.00004 -0.00051 -0.00000 0.00001 -0.00003 -0.00038 0.00028 0.00095 0.00024 -0.00126 -0.00034 -0.00001 0.00037 -0.00051 0.00009 0.00156 -0.00017 -0.00201 -0.00010 0.00070 0.00001 0.00015 -0.00091 0.00012 -0.00027 -0.00006 -0.00037 -0.00014 0.00088 -0.00013 -0.00031 0.00004 -0.00022 0.00011 0.00024 -0.00042 0.00008 0.00052 -0.00012 -0.00004 -0.00012 0.00027 -0.00021 -0.00030 0.00032 -0.00089 -0.00026 -0.00378 -0.00033 -0.00385 -0.00074 -0.00426 -0.00056 -0.00010 -0.00061 -0.00015 0.00229 0.00275 0.00072 0.00030 0.00099 0.00058 -0.00045 -0.00086 -0.00185 -0.00113 -0.00105 -0.00033 -0.00162 -0.00089 0.00036 -0.00006 0.00019 -0.00024 -0.00136 -0.00061 -0.00118 -0.00043 0.00090 0.00112 -0.00042 0.00092 0.00113 -0.00041 -0.00088 0.00070 0.00182 -0.00097 0.00060 0.00173 -0.00260 -0.00268 -0.00363 -0.00371 -0.00064 -0.00094 -0.00177 -0.00214 -0.00244 -0.00326 0.00273 0.00266 0.00235 0.00229 1.85957 1.85910 3.38828 3.37669 3.42959 3.39419 1.85574 3.40793 3.49223 1.85186 1.82391 1.82367 1.85991 1.85451 1.82416 3.44995 3.40827 1.84534 3.31606 1.85374 1.85478 3.39185 1.85938 1.82370 3.39298 1.86874 1.82328 1.85980 1.82391 1.82379 1.71775 1.66850 1.76815 2.00810 2.37466 1.94910 1.57302 1.83491 1.82985 1.64980 1.88123 1.81343 1.81053 1.67693 1.68753 1.71479 1.86582 1.90355 1.69588 1.83471 1.71546 1.95355 1.83613 1.48887 1.82712 2.13874 1.93778 2.16834 1.86292 1.72669 1.92034 1.83537 3.21084 3.01647 2.97044 2.93882 2.98478 2.95035 2.99530 2.96657 3.00994 3.00550 2.97428 3.12206 3.09548 3.13821 3.09196 3.03427 3.08951 3.33115 3.06296 3.10913 3.24941 3.05731 0.36984 -1.56037 -1.47542 2.87756 2.20001 0.26980 -2.25267 -0.36833 2.19826 -2.20059 -0.21082 1.67352 -2.52067 -0.63892 -0.76842 1.11333 1.96950 -2.43194 0.16621 -1.79479 2.04686 0.08586 -1.65584 2.66635 1.28771 2.99108 -0.54105 1.16232 1.07138 2.79959 -0.77198 0.95623 0.30044 2.22825 -1.95406 -1.58139 0.34642 2.44730 -2.09171 -0.55583 1.90086 -0.25898 1.27690 -2.54960 0.15821 -1.74042 -1.56543 2.81912 1.36329 -0.43438 -2.72329 -2.98194 1.50356 -0.78535 -0.12020 1.77739 1.87508 -2.51051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.008868 0.002084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.535882e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 592.9384016197 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) -0.0248935377 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984041 0.000000 0.983789 1.555881 0.000000 3.049592 2.161672 3.596549 0.000000 3.134883 2.810541 3.363385 3.971151 0.000000 3.230822 3.739594 2.300960 5.677422 4.431013 0.000000 2.764680 3.017665 3.089182 4.730818 1.847580 4.103377 0.000000 3.219042 3.443484 3.751548 4.914963 2.377148 4.981105 0.965050 0.000000 4.067441 3.415650 3.729968 3.325583 4.641549 4.543991 5.745301 6.412572 0.000000 3.872015 3.303328 3.420463 3.694181 4.046285 3.929619 5.184758 5.934209 0.981320 0.000000 1.792849 2.167570 2.207699 4.056901 2.095345 3.610646 0.984250 1.547868 5.138241 4.678293 0.000000 3.944790 3.466990 3.495608 3.611566 5.113893 4.203612 5.953863 6.640164 0.965314 1.542748 5.243542 0.000000 3.547701 2.987076 3.707984 3.709748 0.980007 4.758939 2.813684 3.314283 4.086071 3.510090 2.915986 4.704696 0.000000 3.122460 2.366524 3.413966 2.743771 1.540709 4.854541 3.102646 3.509427 3.561475 3.192610 2.926837 4.173796 0.976498 0.000000 2.797381 1.814996 3.200681 0.982035 3.181964 5.097494 4.183445 4.502242 2.788664 2.953206 3.591481 3.231058 2.819166 1.866886 0.000000 3.091941 2.182677 3.214195 1.576835 3.646075 4.839253 4.719868 5.183476 1.825799 2.140359 4.091494 2.311309 3.169839 2.335771 0.980947 0.000000 2.774370 3.113484 1.796160 4.885621 4.193077 0.965170 4.150517 5.008400 3.626354 3.095157 3.525564 3.254902 4.376531 4.316616 4.324004 3.974205 0.000000 3.014773 3.097789 2.151881 4.717865 3.661811 1.545690 3.999258 4.906968 3.164088 2.436549 3.511456 3.031725 3.699607 3.738012 4.002906 3.607414 0.981503 0.000000 3.908414 3.327516 4.574169 1.803275 5.512171 6.781278 5.880860 5.882442 4.684360 5.225923 5.117744 4.714839 5.402808 4.455238 2.776040 3.203048 6.009925 6.076725 0.000000 3.357596 2.998094 4.034144 2.174899 5.458320 6.250597 5.544037 5.560289 4.806515 5.273745 4.701331 4.679499 5.496972 4.608008 3.022169 3.423076 5.536751 5.746832 0.983934 0.000000 4.375295 3.827522 5.159397 2.341944 5.715603 7.428972 6.015576 5.863729 5.498389 5.978773 5.338650 5.603937 5.659023 4.737378 3.276995 3.884653 6.713998 6.761625 0.965068 1.548332 0.000000 3.871849 3.529955 3.332176 4.595424 3.115727 3.239195 4.227317 5.094373 2.773906 1.804038 3.999222 3.182467 2.734200 2.946127 3.678764 3.255158 2.764921 1.795071 6.263270 6.205231 6.877900 0.000000 3.604985 3.170719 3.294150 4.190429 2.203599 3.657069 3.557791 4.357095 3.121838 2.266642 3.443175 3.657983 1.754634 2.096808 3.226456 3.047615 3.226674 2.339747 5.922637 5.916202 6.425791 0.988912 0.000000 4.792678 4.474876 4.226435 5.471860 3.660295 3.761555 4.826471 5.704536 3.429906 2.462500 4.742730 3.878804 3.232061 3.623036 4.532950 4.095073 3.444059 2.469826 7.174355 7.153048 7.775364 0.964841 1.567926 0.000000 2.760739 2.967950 3.334199 3.394514 5.600126 5.376129 5.163911 5.237560 5.303241 5.592352 4.228060 4.936440 5.884254 5.167034 3.919522 4.219768 4.831901 5.318143 2.773753 1.795613 3.204380 6.258929 6.082819 7.220613 0.000000 1.787596 2.122782 2.375867 3.100713 4.737135 4.483519 4.283542 4.462149 4.751916 4.899160 3.322316 4.428695 5.065066 4.423829 3.396346 3.693426 3.961327 4.420180 3.042797 2.177364 3.525764 5.386526 5.201985 6.341534 0.984121 0.000000 3.219595 3.460251 3.547760 3.878485 6.208693 5.344247 5.816521 5.996209 5.264596 5.623442 4.846959 4.742303 6.439910 5.725921 4.378522 4.477179 4.770559 5.351211 3.237882 2.312109 3.821184 6.431500 6.400286 7.380530 0.965185 1.548104 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:.4888,1.0841,.7611;.5107,.4348,.022;-.1641,.7123,1.3962;1.6493,-.8588,-1.2831;-1.5803,1.4345,-1.5678;-2.0027,.688,2.7794;-1.1174,2.9091,-.5553;-.5661,3.5227,-1.0562;-.6554,-2.7727,.1609;-1.46,-2.2114,.183;-.4855,2.3589,-.0389;-.3229,-2.7641,1.0671;-1.7133,.5502,-1.9687;-.8361,.1268,-1.8993;.6691,-.8,-1.2988;.3291,-1.5767,-.8056;-1.4892,-.0165,2.3652;-2.0377,-.3239,1.6115;3.429,-.7945,-1;3.4223,-.251,-.1799;3.8799,-.2525,-1.659;-2.7387,-.943,.0793;-2.4707,-.3787,-.6872;-3.6722,-1.1537,-.0437;3.1691,.7165,1.3114;2.2006,.8716,1.2302;3.2703,.1564,2.091; 0.7978179 0.5389997 0.4890850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.94D-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 -688.324788334860 -688.324788335 1 6.859550063845e+02 -2.812945769943e+03 8.457420639487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.81D+01 1.34D+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= 1.27D+00 1.32D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.35D-02 1.83D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.26D-05 7.18D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.18D-08 2.24D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.25D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.34D-14 2.82D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 6.03D-17 1.25D-09. 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 98.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.098 -0.387 97.192 -0.361 -0.825 98.363 93.083 -0.448 89.840 -0.348 -1.383 91.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3414S Sat Oct 1 19:07:20 2022 -19.13053 -19.12503 -19.12403 -19.12355 -19.12319 -19.12222 -19.11941 -19.11664 -19.11646 -1.02856 -1.02098 -1.01580 -1.01365 -1.01039 -1.00661 -1.00209 -0.99777 -0.98996 -0.54639 -0.53823 -0.53677 -0.53208 -0.53072 -0.52870 -0.52610 -0.52352 -0.51697 -0.43512 -0.42779 -0.41626 -0.40737 -0.40567 -0.39745 -0.38762 -0.38571 -0.37150 -0.33030 -0.32690 -0.32658 -0.32354 -0.32243 -0.32157 -0.31965 -0.31818 -0.31456 0.00395 0.03473 0.04575 0.05389 0.06803 0.07458 0.09098 0.10039 0.10832 0.11866 0.12222 0.12896 0.13773 0.14544 0.14911 0.15684 0.16105 0.16228 0.16606 0.17336 0.17909 0.18849 0.19162 0.20355 0.20565 0.20955 0.21258 0.22262 0.22597 0.23888 0.24078 0.25188 0.25760 0.26220 0.26487 0.26922 0.27559 0.27788 0.27916 0.28256 0.28752 0.28980 0.29607 0.31324 0.34940 0.36262 0.37544 0.37593 0.39382 0.40869 0.42872 0.45665 0.48272 0.49726 0.50424 0.51886 0.52551 0.53566 0.55021 0.55596 0.56115 0.57655 0.58544 0.59579 0.60408 0.61564 0.62984 0.63663 0.65002 0.66309 0.68826 0.70358 0.91823 0.93287 0.94170 0.95943 0.97244 0.97817 0.98445 0.99324 0.99524 1.01497 1.02477 1.03610 1.04185 1.05662 1.06494 1.06698 1.06977 1.07275 1.08145 1.09566 1.09687 1.09875 1.11240 1.12030 1.13888 1.15493 1.20279 1.23385 1.24189 1.26120 1.27241 1.27579 1.28258 1.28963 1.29777 1.31958 1.32796 1.33264 1.34937 1.36147 1.36340 1.37221 1.39379 1.40562 1.41490 1.42257 1.42893 1.45517 1.47632 1.49261 1.50793 1.52552 1.53531 1.56452 1.57163 1.59009 1.59947 1.61530 1.62315 1.64232 1.66070 1.67140 1.69736 1.72360 1.73808 1.74920 1.75756 1.76237 1.78587 1.79719 1.81311 1.87640 2.02106 2.02965 2.03428 2.03645 2.04377 2.05799 2.20507 2.22598 2.27080 2.27454 2.29451 2.31953 2.34645 2.35961 2.40267 2.41960 2.46098 2.52920 2.55688 2.57444 2.58194 2.59174 2.60647 2.62092 2.68941 2.69764 2.71578 2.72777 2.73772 2.75297 2.76595 2.78275 2.79281 2.82918 2.84514 2.87243 3.06277 3.07361 3.08065 3.08614 3.08754 3.09568 3.10358 3.11606 3.12440 3.13173 3.13807 3.14326 3.15736 3.16666 3.17764 3.18248 3.20121 3.21558 3.29033 3.30101 3.30593 3.31646 3.32606 3.32723 3.34620 3.35644 3.37127 3.67643 3.69570 3.70921 3.71276 3.71842 3.73774 3.74881 3.76150 3.79548 3.89253 3.90019 3.90851 3.91945 3.92043 3.93166 3.93384 3.96836 3.98253 4.99601 5.00239 5.01216 5.01437 5.02220 5.02606 5.03396 5.07177 5.20772 5.34603 5.36978 5.38037 5.39796 5.41353 5.43696 5.46766 5.47429 5.52951 5.63143 5.65317 5.66007 5.67042 5.67308 5.68826 5.71770 5.73664 5.78789 49.87095 49.87572 49.89029 49.89551 49.90191 49.92276 49.93877 49.95047 49.98329 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 -0.816365 0.413116 0.435277 0.460180 0.391095 0.319675 -0.741163 0.321263 -0.699672 0.394831 0.394945 0.304448 -0.739716 0.365529 -0.888171 0.423697 -0.730170 0.402611 -0.745133 0.422663 0.318390 -0.764694 0.405648 0.354923 -0.731199 0.414090 0.313904 -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 0.032028 -0.024955 -0.000394 0.016908 -0.004294 -0.007884 -0.004080 -0.004123 -0.003205 0.00000 -4.84328433e-01 4.96166620e-01 1.35009024e+00 1.00098291e+02 -3.87403563e-01 9.71920952e+01 -3.61488000e-01 -8.25363010e-01 9.83632773e+01 -9.4346 -7.4116 -0.0010 -0.0008 -0.0002 12.1583 22.0807 29.8613 38.4885 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 21.9104 29.8153 38.2650 45.1668 53.7391 64.3030 68.2552 73.1121 90.0162 140.5101 152.2283 182.6240 193.0459 196.8973 208.2039 213.7146 217.5071 233.2119 242.8069 243.2479 250.3316 254.9104 257.9143 261.1643 263.7379 273.8023 284.9686 377.3438 385.4972 409.9505 420.5349 432.9465 453.3829 509.6848 576.5525 579.4846 596.0366 646.0738 684.5560 697.8688 712.5761 738.0776 742.8556 774.6845 795.0176 829.3809 862.7709 903.0881 1600.2568 1610.0886 1612.0311 1616.0196 1621.1609 1625.3400 1630.4864 1663.3979 1668.0782 3296.6872 3354.4471 3377.4538 3401.7487 3419.2346 3447.2427 3458.2681 3476.7821 3488.4908 3505.3374 3510.0827 3595.8889 3826.4796 3827.0164 3828.1222 3829.5368 3829.7595 3836.1306 5.3429 5.3743 5.2695 5.3917 5.7348 6.4449 5.9740 6.8563 7.2307 6.8087 6.3373 5.2219 3.1914 5.6736 6.2536 6.4457 5.3140 3.5075 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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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7238; 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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7237; 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 CONF166 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 45 592.9384016197 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) -0.0248935377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984041 0.000000 0.983789 1.555881 0.000000 3.049592 2.161672 3.596549 0.000000 3.134883 2.810541 3.363385 3.971151 0.000000 3.230822 3.739594 2.300960 5.677422 4.431013 0.000000 2.764680 3.017665 3.089182 4.730818 1.847580 4.103377 0.000000 3.219042 3.443484 3.751548 4.914963 2.377148 4.981105 0.965050 0.000000 4.067441 3.415650 3.729968 3.325583 4.641549 4.543991 5.745301 6.412572 0.000000 3.872015 3.303328 3.420463 3.694181 4.046285 3.929619 5.184758 5.934209 0.981320 0.000000 1.792849 2.167570 2.207699 4.056901 2.095345 3.610646 0.984250 1.547868 5.138241 4.678293 0.000000 3.944790 3.466990 3.495608 3.611566 5.113893 4.203612 5.953863 6.640164 0.965314 1.542748 5.243542 0.000000 3.547701 2.987076 3.707984 3.709748 0.980007 4.758939 2.813684 3.314283 4.086071 3.510090 2.915986 4.704696 0.000000 3.122460 2.366524 3.413966 2.743771 1.540709 4.854541 3.102646 3.509427 3.561475 3.192610 2.926837 4.173796 0.976498 0.000000 2.797381 1.814996 3.200681 0.982035 3.181964 5.097494 4.183445 4.502242 2.788664 2.953206 3.591481 3.231058 2.819166 1.866886 0.000000 3.091941 2.182677 3.214195 1.576835 3.646075 4.839253 4.719868 5.183476 1.825799 2.140359 4.091494 2.311309 3.169839 2.335771 0.980947 0.000000 2.774370 3.113484 1.796160 4.885621 4.193077 0.965170 4.150517 5.008400 3.626354 3.095157 3.525564 3.254902 4.376531 4.316616 4.324004 3.974205 0.000000 3.014773 3.097789 2.151881 4.717865 3.661811 1.545690 3.999258 4.906968 3.164088 2.436549 3.511456 3.031725 3.699607 3.738012 4.002906 3.607414 0.981503 0.000000 3.908414 3.327516 4.574169 1.803275 5.512171 6.781278 5.880860 5.882442 4.684360 5.225923 5.117744 4.714839 5.402808 4.455238 2.776040 3.203048 6.009925 6.076725 0.000000 3.357596 2.998094 4.034144 2.174899 5.458320 6.250597 5.544037 5.560289 4.806515 5.273745 4.701331 4.679499 5.496972 4.608008 3.022169 3.423076 5.536751 5.746832 0.983934 0.000000 4.375295 3.827522 5.159397 2.341944 5.715603 7.428972 6.015576 5.863729 5.498389 5.978773 5.338650 5.603937 5.659023 4.737378 3.276995 3.884653 6.713998 6.761625 0.965068 1.548332 0.000000 3.871849 3.529955 3.332176 4.595424 3.115727 3.239195 4.227317 5.094373 2.773906 1.804038 3.999222 3.182467 2.734200 2.946127 3.678764 3.255158 2.764921 1.795071 6.263270 6.205231 6.877900 0.000000 3.604985 3.170719 3.294150 4.190429 2.203599 3.657069 3.557791 4.357095 3.121838 2.266642 3.443175 3.657983 1.754634 2.096808 3.226456 3.047615 3.226674 2.339747 5.922637 5.916202 6.425791 0.988912 0.000000 4.792678 4.474876 4.226435 5.471860 3.660295 3.761555 4.826471 5.704536 3.429906 2.462500 4.742730 3.878804 3.232061 3.623036 4.532950 4.095073 3.444059 2.469826 7.174355 7.153048 7.775364 0.964841 1.567926 0.000000 2.760739 2.967950 3.334199 3.394514 5.600126 5.376129 5.163911 5.237560 5.303241 5.592352 4.228060 4.936440 5.884254 5.167034 3.919522 4.219768 4.831901 5.318143 2.773753 1.795613 3.204380 6.258929 6.082819 7.220613 0.000000 1.787596 2.122782 2.375867 3.100713 4.737135 4.483519 4.283542 4.462149 4.751916 4.899160 3.322316 4.428695 5.065066 4.423829 3.396346 3.693426 3.961327 4.420180 3.042797 2.177364 3.525764 5.386526 5.201985 6.341534 0.984121 0.000000 3.219595 3.460251 3.547760 3.878485 6.208693 5.344247 5.816521 5.996209 5.264596 5.623442 4.846959 4.742303 6.439910 5.725921 4.378522 4.477179 4.770559 5.351211 3.237882 2.312109 3.821184 6.431500 6.400286 7.380530 0.965185 1.548104 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:.4888,1.0841,.7611;.5107,.4348,.022;-.1641,.7123,1.3962;1.6493,-.8588,-1.2831;-1.5803,1.4345,-1.5678;-2.0027,.688,2.7794;-1.1174,2.9091,-.5553;-.5661,3.5227,-1.0562;-.6554,-2.7727,.1609;-1.46,-2.2114,.183;-.4855,2.3589,-.0389;-.3229,-2.7641,1.0671;-1.7133,.5502,-1.9687;-.8361,.1268,-1.8993;.6691,-.8,-1.2988;.3291,-1.5767,-.8056;-1.4892,-.0165,2.3652;-2.0377,-.3239,1.6115;3.429,-.7945,-1;3.4223,-.251,-.1799;3.8799,-.2525,-1.659;-2.7387,-.943,.0793;-2.4707,-.3787,-.6872;-3.6722,-1.1537,-.0437;3.1691,.7165,1.3114;2.2006,.8716,1.2302;3.2703,.1564,2.091; 0.7978179 0.5389997 0.4890850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.94D-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 -688.324788334877 -688.324788335 1 6.859550054149e+02 -2.812945769787e+03 8.457420647619e+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. PT63.900S Sat Oct 1 19:07:29 2022 -19.13053 -19.12503 -19.12403 -19.12355 -19.12319 -19.12222 -19.11941 -19.11664 -19.11646 -1.02856 -1.02098 -1.01580 -1.01365 -1.01039 -1.00661 -1.00209 -0.99777 -0.98996 -0.54639 -0.53823 -0.53677 -0.53208 -0.53072 -0.52870 -0.52610 -0.52352 -0.51697 -0.43512 -0.42779 -0.41626 -0.40737 -0.40567 -0.39745 -0.38762 -0.38571 -0.37150 -0.33030 -0.32690 -0.32658 -0.32354 -0.32243 -0.32157 -0.31965 -0.31818 -0.31456 0.00395 0.03473 0.04575 0.05389 0.06803 0.07458 0.09098 0.10039 0.10832 0.11866 0.12222 0.12896 0.13773 0.14544 0.14911 0.15684 0.16105 0.16228 0.16606 0.17336 0.17909 0.18849 0.19162 0.20355 0.20565 0.20955 0.21258 0.22262 0.22597 0.23888 0.24078 0.25188 0.25760 0.26220 0.26487 0.26922 0.27559 0.27788 0.27916 0.28256 0.28753 0.28980 0.29607 0.31324 0.34940 0.36262 0.37544 0.37593 0.39382 0.40869 0.42872 0.45665 0.48272 0.49726 0.50424 0.51886 0.52551 0.53566 0.55021 0.55596 0.56115 0.57655 0.58544 0.59579 0.60408 0.61564 0.62984 0.63663 0.65002 0.66309 0.68826 0.70358 0.91823 0.93287 0.94170 0.95943 0.97244 0.97817 0.98445 0.99324 0.99524 1.01497 1.02477 1.03610 1.04185 1.05662 1.06494 1.06698 1.06977 1.07275 1.08145 1.09566 1.09687 1.09875 1.11240 1.12030 1.13888 1.15493 1.20279 1.23385 1.24189 1.26120 1.27241 1.27579 1.28258 1.28963 1.29777 1.31958 1.32796 1.33264 1.34937 1.36147 1.36340 1.37221 1.39379 1.40562 1.41490 1.42257 1.42893 1.45517 1.47632 1.49261 1.50793 1.52552 1.53531 1.56452 1.57163 1.59009 1.59947 1.61530 1.62315 1.64232 1.66070 1.67140 1.69736 1.72360 1.73808 1.74920 1.75756 1.76237 1.78587 1.79719 1.81311 1.87640 2.02106 2.02965 2.03428 2.03645 2.04377 2.05799 2.20507 2.22598 2.27080 2.27454 2.29451 2.31953 2.34645 2.35961 2.40267 2.41960 2.46098 2.52920 2.55688 2.57444 2.58194 2.59174 2.60647 2.62092 2.68941 2.69764 2.71578 2.72777 2.73772 2.75297 2.76595 2.78275 2.79281 2.82918 2.84514 2.87243 3.06277 3.07361 3.08065 3.08614 3.08754 3.09568 3.10358 3.11606 3.12440 3.13173 3.13807 3.14326 3.15736 3.16666 3.17764 3.18248 3.20121 3.21558 3.29033 3.30101 3.30593 3.31646 3.32606 3.32723 3.34620 3.35644 3.37127 3.67643 3.69570 3.70921 3.71276 3.71842 3.73774 3.74881 3.76150 3.79548 3.89253 3.90019 3.90851 3.91945 3.92043 3.93166 3.93384 3.96836 3.98253 4.99601 5.00239 5.01216 5.01437 5.02220 5.02606 5.03396 5.07177 5.20772 5.34603 5.36978 5.38037 5.39796 5.41353 5.43696 5.46766 5.47429 5.52951 5.63143 5.65317 5.66007 5.67042 5.67308 5.68826 5.71770 5.73664 5.78789 49.87095 49.87572 49.89029 49.89551 49.90191 49.92276 49.93877 49.95047 49.98329 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 -0.816365 0.413116 0.435277 0.460180 0.391095 0.319675 -0.741163 0.321263 -0.699672 0.394831 0.394945 0.304448 -0.739716 0.365529 -0.888171 0.423697 -0.730170 0.402611 -0.745133 0.422663 0.318390 -0.764694 0.405647 0.354923 -0.731199 0.414090 0.313904 -0.00000 -1.2310 1.2611 3.4316 3.8577 -53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338 8.0658 -8.3202 0.2544 5.5944 -8.7776 -7.8338 -63.2549 39.0536 31.5498 1.0458 -20.3730 9.8951 27.8772 10.0230 -0.8567 -26.7327 -1369.4823 -956.0438 -695.5317 101.5314 -104.1323 29.8495 -105.5704 -54.3415 24.2270 -491.3415 -298.1566 -228.6241 -27.8645 -9.4159 -23.3456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3247883 RMSD=6.967e-10 Dipole=1.174458,-0.6272202,-0.7285208 Quadrupole=-9.4426002,6.8764427,2.5661575,0.5344088,-1.0166059,7.6226239 PG=C01 [X(H18O9)] 0 1.3657359823 0.3758265444 0.0484972641 0 0.4049456009 0.4892598338 0.2283608197 0 1.4059870256 -0.3227645628 -0.6430170052 0 -1.3147504546 1.7885119962 0.3939309789 0 0.0450691588 -1.4704198957 2.2106031124 0 2.0768294559 -2.2838920676 -1.6421992301 0 1.8633393872 -1.1541737878 2.2968182088 0 2.0870063039 -0.5772714445 3.0374108413 0 -2.1336970148 -0.581719207 -1.7902925575 0 -1.7460001775 -1.4023103279 -1.4170486473 0 1.7987904553 -0.5574642151 1.5167412741 0 -1.5454943023 -0.3381978073 -2.515927078 0 -0.9072310248 -1.5360607905 1.9887272901 0 -1.1243901676 -0.6565032569 1.6243540212 0 -1.3605574883 0.8130200491 0.4974151174 0 -1.6995407037 0.4521897922 -0.3494309662 0 1.3123845815 -1.7108075133 -1.77913606 0 0.5638901445 -2.1743355912 -1.3452639218 0 -0.9414861917 3.5299474517 0.1113025141 0 -0.0132002096 3.4272308843 -0.198312621 0 -0.8792864298 4.0244376674 0.9377207721 0 -0.9183677515 -2.7050233389 -0.4829629429 0 -0.9196216298 -2.3828418605 0.4519940022 0 -1.2379759747 -3.6151849727 -0.4636331081 0 1.6380638281 3.0012709548 -0.7605515882 0 1.6289958227 2.0406603735 -0.5469204291 0 1.681754009 3.0451079841 -1.7237504437 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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7237; 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 CONF166 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 45 592.9384016197 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) -0.0248935377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984041 0.000000 0.983789 1.555881 0.000000 3.049592 2.161672 3.596549 0.000000 3.134883 2.810541 3.363385 3.971151 0.000000 3.230822 3.739594 2.300960 5.677422 4.431013 0.000000 2.764680 3.017665 3.089182 4.730818 1.847580 4.103377 0.000000 3.219042 3.443484 3.751548 4.914963 2.377148 4.981105 0.965050 0.000000 4.067441 3.415650 3.729968 3.325583 4.641549 4.543991 5.745301 6.412572 0.000000 3.872015 3.303328 3.420463 3.694181 4.046285 3.929619 5.184758 5.934209 0.981320 0.000000 1.792849 2.167570 2.207699 4.056901 2.095345 3.610646 0.984250 1.547868 5.138241 4.678293 0.000000 3.944790 3.466990 3.495608 3.611566 5.113893 4.203612 5.953863 6.640164 0.965314 1.542748 5.243542 0.000000 3.547701 2.987076 3.707984 3.709748 0.980007 4.758939 2.813684 3.314283 4.086071 3.510090 2.915986 4.704696 0.000000 3.122460 2.366524 3.413966 2.743771 1.540709 4.854541 3.102646 3.509427 3.561475 3.192610 2.926837 4.173796 0.976498 0.000000 2.797381 1.814996 3.200681 0.982035 3.181964 5.097494 4.183445 4.502242 2.788664 2.953206 3.591481 3.231058 2.819166 1.866886 0.000000 3.091941 2.182677 3.214195 1.576835 3.646075 4.839253 4.719868 5.183476 1.825799 2.140359 4.091494 2.311309 3.169839 2.335771 0.980947 0.000000 2.774370 3.113484 1.796160 4.885621 4.193077 0.965170 4.150517 5.008400 3.626354 3.095157 3.525564 3.254902 4.376531 4.316616 4.324004 3.974205 0.000000 3.014773 3.097789 2.151881 4.717865 3.661811 1.545690 3.999258 4.906968 3.164088 2.436549 3.511456 3.031725 3.699607 3.738012 4.002906 3.607414 0.981503 0.000000 3.908414 3.327516 4.574169 1.803275 5.512171 6.781278 5.880860 5.882442 4.684360 5.225923 5.117744 4.714839 5.402808 4.455238 2.776040 3.203048 6.009925 6.076725 0.000000 3.357596 2.998094 4.034144 2.174899 5.458320 6.250597 5.544037 5.560289 4.806515 5.273745 4.701331 4.679499 5.496972 4.608008 3.022169 3.423076 5.536751 5.746832 0.983934 0.000000 4.375295 3.827522 5.159397 2.341944 5.715603 7.428972 6.015576 5.863729 5.498389 5.978773 5.338650 5.603937 5.659023 4.737378 3.276995 3.884653 6.713998 6.761625 0.965068 1.548332 0.000000 3.871849 3.529955 3.332176 4.595424 3.115727 3.239195 4.227317 5.094373 2.773906 1.804038 3.999222 3.182467 2.734200 2.946127 3.678764 3.255158 2.764921 1.795071 6.263270 6.205231 6.877900 0.000000 3.604985 3.170719 3.294150 4.190429 2.203599 3.657069 3.557791 4.357095 3.121838 2.266642 3.443175 3.657983 1.754634 2.096808 3.226456 3.047615 3.226674 2.339747 5.922637 5.916202 6.425791 0.988912 0.000000 4.792678 4.474876 4.226435 5.471860 3.660295 3.761555 4.826471 5.704536 3.429906 2.462500 4.742730 3.878804 3.232061 3.623036 4.532950 4.095073 3.444059 2.469826 7.174355 7.153048 7.775364 0.964841 1.567926 0.000000 2.760739 2.967950 3.334199 3.394514 5.600126 5.376129 5.163911 5.237560 5.303241 5.592352 4.228060 4.936440 5.884254 5.167034 3.919522 4.219768 4.831901 5.318143 2.773753 1.795613 3.204380 6.258929 6.082819 7.220613 0.000000 1.787596 2.122782 2.375867 3.100713 4.737135 4.483519 4.283542 4.462149 4.751916 4.899160 3.322316 4.428695 5.065066 4.423829 3.396346 3.693426 3.961327 4.420180 3.042797 2.177364 3.525764 5.386526 5.201985 6.341534 0.984121 0.000000 3.219595 3.460251 3.547760 3.878485 6.208693 5.344247 5.816521 5.996209 5.264596 5.623442 4.846959 4.742303 6.439910 5.725921 4.378522 4.477179 4.770559 5.351211 3.237882 2.312109 3.821184 6.431500 6.400286 7.380530 0.965185 1.548104 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:.4888,1.0841,.7611;.5107,.4348,.022;-.1641,.7123,1.3962;1.6493,-.8588,-1.2831;-1.5803,1.4345,-1.5678;-2.0027,.688,2.7794;-1.1174,2.9091,-.5553;-.5661,3.5227,-1.0562;-.6554,-2.7727,.1609;-1.46,-2.2114,.183;-.4855,2.3589,-.0389;-.3229,-2.7641,1.0671;-1.7133,.5502,-1.9687;-.8361,.1268,-1.8993;.6691,-.8,-1.2988;.3291,-1.5767,-.8056;-1.4892,-.0165,2.3652;-2.0377,-.3239,1.6115;3.429,-.7945,-1;3.4223,-.251,-.1799;3.8799,-.2525,-1.659;-2.7387,-.943,.0793;-2.4707,-.3787,-.6872;-3.6722,-1.1537,-.0437;3.1691,.7165,1.3114;2.2006,.8716,1.2302;3.2703,.1564,2.091; 0.7978179 0.5389997 0.4890850 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.94D-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 -688.324788334877 -688.324788335 1 6.859550054149e+02 -2.812945769787e+03 8.457420647619e+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 7.7799 159.37 0.0301 0.000 45 46 0.68817 -688.038883109 2 Singlet-A 7.8819 157.30 0.0220 0.000 42 46 -0.19754 44 46 0.64855 3 Singlet-A 7.9622 155.72 0.0218 0.000 38 46 0.10749 39 46 0.10334 42 46 0.34543 43 46 0.53268 44 46 0.16423 4 Singlet-A 7.9914 155.15 0.0294 0.000 38 46 0.14432 40 46 0.21923 41 46 0.12710 42 46 0.46021 43 46 -0.38139 44 46 0.12252 5 Singlet-A 8.0054 154.88 0.1324 0.000 39 46 0.17884 40 46 -0.24391 41 46 0.59160 6 Singlet-A 8.0528 153.96 0.1416 0.000 37 46 -0.10201 38 46 0.14283 39 46 -0.10191 40 46 0.52037 41 46 0.22301 42 46 -0.26953 43 46 0.12158 7 Singlet-A 8.1017 153.03 0.0236 0.000 38 46 -0.42614 39 46 0.46038 40 46 0.21548 40 47 -0.17663 8 Singlet-A 8.1188 152.71 0.0598 0.000 37 46 -0.15621 38 46 0.43968 39 46 0.41494 41 46 -0.16086 41 47 0.12101 43 47 0.15570 9 Singlet-A 8.1890 151.40 0.1797 0.000 37 46 0.64374 37 47 0.16154 38 46 0.13741 10 Singlet-A 8.7475 141.74 0.0024 0.000 41 47 0.10070 43 46 0.12704 43 47 0.25888 45 47 0.59519 11 Singlet-A 8.8350 140.33 0.0236 0.000 38 46 -0.11809 38 47 -0.15772 39 46 -0.10435 40 47 0.10556 41 46 0.11940 41 47 0.33879 42 47 0.11461 43 47 0.33227 44 47 0.13524 45 47 -0.30780 12 Singlet-A 8.8723 139.74 0.0251 0.000 40 46 0.13677 40 47 0.23442 42 47 -0.19889 43 47 -0.19499 44 47 0.53781 13 Singlet-A 8.9068 139.20 0.0247 0.000 40 47 0.10429 41 47 0.10466 41 48 -0.19050 42 46 0.12649 42 48 0.28417 44 46 0.13485 44 47 -0.10177 44 48 0.47733 14 Singlet-A 8.9208 138.98 0.0337 0.000 38 47 -0.12133 39 46 0.11952 40 46 0.11242 40 47 0.50746 40 51 -0.10034 42 47 0.12683 44 47 -0.25714 44 48 -0.12872 45 47 0.10609 15 Singlet-A 8.9892 137.93 0.0353 0.000 40 47 0.13394 41 47 -0.32125 42 47 -0.27872 43 47 0.34949 45 48 0.31256 16 Singlet-A 9.0082 137.63 0.0144 0.000 38 47 -0.21183 39 47 0.29044 40 47 -0.13210 41 47 0.28868 42 47 -0.20355 43 47 -0.12080 44 47 -0.13116 45 48 0.32948 17 Singlet-A 9.0293 137.31 0.0044 0.000 39 47 -0.21046 42 47 0.35026 43 47 -0.16082 44 47 0.14508 45 48 0.47924 18 Singlet-A 9.0720 136.67 0.0093 0.000 38 47 0.27594 39 47 0.40998 42 47 0.20561 42 48 0.31341 43 47 0.16516 44 48 -0.10413 19 Singlet-A 9.0935 136.34 0.0011 0.000 37 46 0.10602 37 47 -0.22799 38 47 0.33593 39 47 -0.22663 41 47 0.23383 41 48 0.10974 42 47 -0.24793 42 48 0.10921 43 48 -0.11577 44 47 -0.15007 45 49 -0.11864 20 Singlet-A 9.1326 135.76 0.0361 0.000 37 46 -0.14005 37 47 0.36903 37 50 0.13420 38 47 -0.14555 39 47 -0.19180 42 47 -0.21436 42 48 0.31739 44 48 -0.23281 PT2624.700S Sat Oct 1 19:13:00 2022 -19.13053 -19.12503 -19.12403 -19.12355 -19.12319 -19.12222 -19.11941 -19.11664 -19.11646 -1.02856 -1.02098 -1.01580 -1.01365 -1.01039 -1.00661 -1.00209 -0.99777 -0.98996 -0.54639 -0.53823 -0.53677 -0.53208 -0.53072 -0.52870 -0.52610 -0.52352 -0.51697 -0.43512 -0.42779 -0.41626 -0.40737 -0.40567 -0.39745 -0.38762 -0.38571 -0.37150 -0.33030 -0.32690 -0.32658 -0.32354 -0.32243 -0.32157 -0.31965 -0.31818 -0.31456 0.00395 0.03473 0.04575 0.05389 0.06803 0.07458 0.09098 0.10039 0.10832 0.11866 0.12222 0.12896 0.13773 0.14544 0.14911 0.15684 0.16105 0.16228 0.16606 0.17336 0.17909 0.18849 0.19162 0.20355 0.20565 0.20955 0.21258 0.22262 0.22597 0.23888 0.24078 0.25188 0.25760 0.26220 0.26487 0.26922 0.27559 0.27788 0.27916 0.28256 0.28753 0.28980 0.29607 0.31324 0.34940 0.36262 0.37544 0.37593 0.39382 0.40869 0.42872 0.45665 0.48272 0.49726 0.50424 0.51886 0.52551 0.53566 0.55021 0.55596 0.56115 0.57655 0.58544 0.59579 0.60408 0.61564 0.62984 0.63663 0.65002 0.66309 0.68826 0.70358 0.91823 0.93287 0.94170 0.95943 0.97244 0.97817 0.98445 0.99324 0.99524 1.01497 1.02477 1.03610 1.04185 1.05662 1.06494 1.06698 1.06977 1.07275 1.08145 1.09566 1.09687 1.09875 1.11240 1.12030 1.13888 1.15493 1.20279 1.23385 1.24189 1.26120 1.27241 1.27579 1.28258 1.28963 1.29777 1.31958 1.32796 1.33264 1.34937 1.36147 1.36340 1.37221 1.39379 1.40562 1.41490 1.42257 1.42893 1.45517 1.47632 1.49261 1.50793 1.52552 1.53531 1.56452 1.57163 1.59009 1.59947 1.61530 1.62315 1.64232 1.66070 1.67140 1.69736 1.72360 1.73808 1.74920 1.75756 1.76237 1.78587 1.79719 1.81311 1.87640 2.02106 2.02965 2.03428 2.03645 2.04377 2.05799 2.20507 2.22598 2.27080 2.27454 2.29451 2.31953 2.34645 2.35961 2.40267 2.41960 2.46098 2.52920 2.55688 2.57444 2.58194 2.59174 2.60647 2.62092 2.68941 2.69764 2.71578 2.72777 2.73772 2.75297 2.76595 2.78275 2.79281 2.82918 2.84514 2.87243 3.06277 3.07361 3.08065 3.08614 3.08754 3.09568 3.10358 3.11606 3.12440 3.13173 3.13807 3.14326 3.15736 3.16666 3.17764 3.18248 3.20121 3.21558 3.29033 3.30101 3.30593 3.31646 3.32606 3.32723 3.34620 3.35644 3.37127 3.67643 3.69570 3.70921 3.71276 3.71842 3.73774 3.74881 3.76150 3.79548 3.89253 3.90019 3.90851 3.91945 3.92043 3.93166 3.93384 3.96836 3.98253 4.99601 5.00239 5.01216 5.01437 5.02220 5.02606 5.03396 5.07177 5.20772 5.34603 5.36978 5.38037 5.39796 5.41353 5.43696 5.46766 5.47429 5.52951 5.63143 5.65317 5.66007 5.67042 5.67308 5.68826 5.71770 5.73664 5.78789 49.87095 49.87572 49.89029 49.89551 49.90191 49.92276 49.93877 49.95047 49.98329 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 -0.816365 0.413116 0.435277 0.460180 0.391095 0.319675 -0.741163 0.321263 -0.699672 0.394831 0.394945 0.304448 -0.739716 0.365529 -0.888171 0.423697 -0.730170 0.402611 -0.745133 0.422663 0.318390 -0.764694 0.405647 0.354923 -0.731199 0.414090 0.313904 -0.00000 -1.2310 1.2611 3.4316 3.8577 -53.9584 -70.3444 -61.7698 5.5944 -8.7776 -7.8338 8.0658 -8.3202 0.2544 5.5944 -8.7776 -7.8338 -63.2549 39.0536 31.5498 1.0458 -20.3730 9.8951 27.8772 10.0230 -0.8567 -26.7327 -1369.4823 -956.0438 -695.5317 101.5314 -104.1323 29.8495 -105.5704 -54.3415 24.2270 -491.3415 -298.1566 -228.6241 -27.8645 -9.4159 -23.3456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3247883 RMSD=6.967e-10 PG=C01 [X(H18O9)] 0 1.3657359823 0.3758265444 0.0484972641 0 0.4049456009 0.4892598338 0.2283608197 0 1.4059870256 -0.3227645628 -0.6430170052 0 -1.3147504546 1.7885119962 0.3939309789 0 0.0450691588 -1.4704198957 2.2106031124 0 2.0768294559 -2.2838920676 -1.6421992301 0 1.8633393872 -1.1541737878 2.2968182088 0 2.0870063039 -0.5772714445 3.0374108413 0 -2.1336970148 -0.581719207 -1.7902925575 0 -1.7460001775 -1.4023103279 -1.4170486473 0 1.7987904553 -0.5574642151 1.5167412741 0 -1.5454943023 -0.3381978073 -2.515927078 0 -0.9072310248 -1.5360607905 1.9887272901 0 -1.1243901676 -0.6565032569 1.6243540212 0 -1.3605574883 0.8130200491 0.4974151174 0 -1.6995407037 0.4521897922 -0.3494309662 0 1.3123845815 -1.7108075133 -1.77913606 0 0.5638901445 -2.1743355912 -1.3452639218 0 -0.9414861917 3.5299474517 0.1113025141 0 -0.0132002096 3.4272308843 -0.198312621 0 -0.8792864298 4.0244376674 0.9377207721 0 -0.9183677515 -2.7050233389 -0.4829629429 0 -0.9196216298 -2.3828418605 0.4519940022 0 -1.2379759747 -3.6151849727 -0.4636331081 0 1.6380638281 3.0012709548 -0.7605515882 0 1.6289958227 2.0406603735 -0.5469204291 0 1.681754009 3.0451079841 -1.7237504437 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:1.3657,.3758,.0485;.4049,.4893,.2284;1.406,-.3228,-.643;-1.3148,1.7885,.3939;.0451,-1.4704,2.2106;2.0768,-2.2839,-1.6422;1.8633,-1.1542,2.2968;2.087,-.5773,3.0374;-2.1337,-.5817,-1.7903;-1.746,-1.4023,-1.417;1.7988,-.5575,1.5167;-1.5455,-.3382,-2.5159;-.9072,-1.5361,1.9887;-1.1244,-.6565,1.6244;-1.3606,.813,.4974;-1.6995,.4522,-.3494;1.3124,-1.7108,-1.7791;.5639,-2.1743,-1.3453;-.9415,3.5299,.1113;-.0132,3.4272,-.1983;-.8793,4.0244,.9377;-.9184,-2.705,-.483;-.9196,-2.3828,.452;-1.238,-3.6152,-.4636;1.6381,3.0013,-.7606;1.629,2.0407,-.5469;1.6818,3.0451,-1.7237; 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 CONF166 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 45 592.9384016197 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) -0.0248935377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984041 0.000000 0.983789 1.555881 0.000000 3.049592 2.161672 3.596549 0.000000 3.134883 2.810541 3.363385 3.971151 0.000000 3.230822 3.739594 2.300960 5.677422 4.431013 0.000000 2.764680 3.017665 3.089182 4.730818 1.847580 4.103377 0.000000 3.219042 3.443484 3.751548 4.914963 2.377148 4.981105 0.965050 0.000000 4.067441 3.415650 3.729968 3.325583 4.641549 4.543991 5.745301 6.412572 0.000000 3.872015 3.303328 3.420463 3.694181 4.046285 3.929619 5.184758 5.934209 0.981320 0.000000 1.792849 2.167570 2.207699 4.056901 2.095345 3.610646 0.984250 1.547868 5.138241 4.678293 0.000000 3.944790 3.466990 3.495608 3.611566 5.113893 4.203612 5.953863 6.640164 0.965314 1.542748 5.243542 0.000000 3.547701 2.987076 3.707984 3.709748 0.980007 4.758939 2.813684 3.314283 4.086071 3.510090 2.915986 4.704696 0.000000 3.122460 2.366524 3.413966 2.743771 1.540709 4.854541 3.102646 3.509427 3.561475 3.192610 2.926837 4.173796 0.976498 0.000000 2.797381 1.814996 3.200681 0.982035 3.181964 5.097494 4.183445 4.502242 2.788664 2.953206 3.591481 3.231058 2.819166 1.866886 0.000000 3.091941 2.182677 3.214195 1.576835 3.646075 4.839253 4.719868 5.183476 1.825799 2.140359 4.091494 2.311309 3.169839 2.335771 0.980947 0.000000 2.774370 3.113484 1.796160 4.885621 4.193077 0.965170 4.150517 5.008400 3.626354 3.095157 3.525564 3.254902 4.376531 4.316616 4.324004 3.974205 0.000000 3.014773 3.097789 2.151881 4.717865 3.661811 1.545690 3.999258 4.906968 3.164088 2.436549 3.511456 3.031725 3.699607 3.738012 4.002906 3.607414 0.981503 0.000000 3.908414 3.327516 4.574169 1.803275 5.512171 6.781278 5.880860 5.882442 4.684360 5.225923 5.117744 4.714839 5.402808 4.455238 2.776040 3.203048 6.009925 6.076725 0.000000 3.357596 2.998094 4.034144 2.174899 5.458320 6.250597 5.544037 5.560289 4.806515 5.273745 4.701331 4.679499 5.496972 4.608008 3.022169 3.423076 5.536751 5.746832 0.983934 0.000000 4.375295 3.827522 5.159397 2.341944 5.715603 7.428972 6.015576 5.863729 5.498389 5.978773 5.338650 5.603937 5.659023 4.737378 3.276995 3.884653 6.713998 6.761625 0.965068 1.548332 0.000000 3.871849 3.529955 3.332176 4.595424 3.115727 3.239195 4.227317 5.094373 2.773906 1.804038 3.999222 3.182467 2.734200 2.946127 3.678764 3.255158 2.764921 1.795071 6.263270 6.205231 6.877900 0.000000 3.604985 3.170719 3.294150 4.190429 2.203599 3.657069 3.557791 4.357095 3.121838 2.266642 3.443175 3.657983 1.754634 2.096808 3.226456 3.047615 3.226674 2.339747 5.922637 5.916202 6.425791 0.988912 0.000000 4.792678 4.474876 4.226435 5.471860 3.660295 3.761555 4.826471 5.704536 3.429906 2.462500 4.742730 3.878804 3.232061 3.623036 4.532950 4.095073 3.444059 2.469826 7.174355 7.153048 7.775364 0.964841 1.567926 0.000000 2.760739 2.967950 3.334199 3.394514 5.600126 5.376129 5.163911 5.237560 5.303241 5.592352 4.228060 4.936440 5.884254 5.167034 3.919522 4.219768 4.831901 5.318143 2.773753 1.795613 3.204380 6.258929 6.082819 7.220613 0.000000 1.787596 2.122782 2.375867 3.100713 4.737135 4.483519 4.283542 4.462149 4.751916 4.899160 3.322316 4.428695 5.065066 4.423829 3.396346 3.693426 3.961327 4.420180 3.042797 2.177364 3.525764 5.386526 5.201985 6.341534 0.984121 0.000000 3.219595 3.460251 3.547760 3.878485 6.208693 5.344247 5.816521 5.996209 5.264596 5.623442 4.846959 4.742303 6.439910 5.725921 4.378522 4.477179 4.770559 5.351211 3.237882 2.312109 3.821184 6.431500 6.400286 7.380530 0.965185 1.548104 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:.4888,1.0841,.7611;.5107,.4348,.022;-.1641,.7123,1.3962;1.6493,-.8588,-1.2831;-1.5803,1.4345,-1.5678;-2.0027,.688,2.7794;-1.1174,2.9091,-.5553;-.5661,3.5227,-1.0562;-.6554,-2.7727,.1609;-1.46,-2.2114,.183;-.4855,2.3589,-.0389;-.3229,-2.7641,1.0671;-1.7133,.5502,-1.9687;-.8361,.1268,-1.8993;.6691,-.8,-1.2988;.3291,-1.5767,-.8056;-1.4892,-.0165,2.3652;-2.0377,-.3239,1.6115;3.429,-.7945,-1;3.4223,-.251,-.1799;3.8799,-.2525,-1.659;-2.7387,-.943,.0793;-2.4707,-.3787,-.6872;-3.6722,-1.1537,-.0437;3.1691,.7165,1.3114;2.2006,.8716,1.2302;3.2703,.1564,2.091; 0.7978179 0.5389997 0.4890850 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= 1.24D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331778186222 -688.349418671476 -0.017640485254 -688.349498244738 -0.000079573262 -688.349513542861 -0.000015298123 -688.349521915744 -0.000008372883 -688.349521971458 -0.000000055714 -688.349521995927 -0.000000024469 -688.349521996116 -0.000000000189 -688.349521996 8 6.858914733820e+02 -2.813144679986e+03 8.459797733329e+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. PT840.300S Sat Oct 1 19:14:46 2022 -19.13021 -19.12480 -19.12389 -19.12339 -19.12294 -19.12199 -19.11903 -19.11632 -19.11631 -1.02755 -1.01997 -1.01468 -1.01252 -1.00933 -1.00549 -1.00093 -0.99667 -0.98882 -0.54531 -0.53708 -0.53561 -0.53098 -0.52952 -0.52751 -0.52493 -0.52236 -0.51583 -0.43511 -0.42775 -0.41643 -0.40752 -0.40587 -0.39772 -0.38772 -0.38591 -0.37171 -0.33051 -0.32708 -0.32673 -0.32381 -0.32263 -0.32185 -0.31988 -0.31834 -0.31463 0.00309 0.03333 0.04440 0.05235 0.06627 0.07265 0.08946 0.09953 0.10743 0.11748 0.12081 0.12788 0.13647 0.14430 0.14782 0.15529 0.15961 0.16061 0.16438 0.17113 0.17745 0.18552 0.18991 0.20034 0.20309 0.20682 0.20978 0.21903 0.22319 0.23518 0.23726 0.24727 0.25310 0.25716 0.26185 0.26392 0.27078 0.27513 0.27675 0.27910 0.28434 0.28593 0.28898 0.30340 0.33230 0.34899 0.35828 0.36120 0.37110 0.39065 0.41107 0.44293 0.46744 0.47264 0.48641 0.48919 0.49691 0.50349 0.50919 0.51993 0.52622 0.53690 0.54872 0.55392 0.55567 0.55869 0.57310 0.57906 0.59823 0.59991 0.61339 0.62143 0.62629 0.64414 0.65901 0.66021 0.67618 0.68858 0.69244 0.70617 0.72143 0.72726 0.74175 0.74309 0.75073 0.75787 0.77061 0.77540 0.78079 0.79005 0.80105 0.81531 0.82019 0.83740 0.84004 0.85188 0.86069 0.86622 0.87544 0.88899 0.89497 0.89895 0.90325 0.92208 0.92537 0.93508 0.94164 0.95262 0.95384 0.95983 0.96634 0.97809 0.99181 0.99458 1.00000 1.01221 1.01528 1.02300 1.03495 1.04014 1.04198 1.05606 1.05718 1.06268 1.07070 1.08062 1.08455 1.09303 1.09506 1.10836 1.11467 1.11870 1.12480 1.13279 1.15270 1.16006 1.16614 1.16939 1.18352 1.20036 1.21073 1.21510 1.22129 1.23915 1.24862 1.25958 1.27273 1.28201 1.29142 1.30653 1.32199 1.32770 1.33174 1.34594 1.35377 1.37051 1.37452 1.38785 1.39497 1.41902 1.44073 1.44483 1.46023 1.47592 1.49040 1.49157 1.51677 1.53081 1.53722 1.54039 1.56041 1.56923 1.58576 1.59037 1.59925 1.60795 1.62648 1.63585 1.65446 1.65800 1.70243 1.70943 1.72063 1.76516 1.79795 1.81353 1.82492 1.85605 1.86991 1.88216 1.91662 1.95504 1.96895 2.05235 2.07656 2.09899 2.14351 2.17374 2.20078 2.21639 2.26460 2.27567 2.30551 2.31457 2.34758 2.35930 2.37472 2.69867 2.71200 2.71915 2.73176 2.74167 2.74778 2.75398 2.76968 2.78836 2.79097 2.81021 2.82510 2.86000 2.88799 2.93941 2.97235 2.99648 3.00478 3.11388 3.11778 3.12712 3.13396 3.15129 3.15878 3.17608 3.18896 3.20337 3.23978 3.24451 3.26259 3.28059 3.28502 3.29884 3.30787 3.33243 3.33767 3.34729 3.35281 3.37016 3.37226 3.37936 3.40271 3.41542 3.41595 3.43156 3.44937 3.46012 3.46903 3.47008 3.48130 3.49418 3.50325 3.51476 3.52688 3.54034 3.55675 3.56730 3.57379 3.58081 3.59234 3.62318 3.67745 3.73627 3.77648 3.78871 3.80763 3.82820 3.83674 3.86212 3.92010 3.94516 3.99616 4.01637 4.02148 4.02812 4.03437 4.06291 4.09164 4.11529 4.13929 4.15249 4.16495 4.17423 4.19114 4.19516 4.20290 4.23382 4.24632 4.25255 4.29609 4.30479 4.32355 4.33387 4.33679 4.36323 4.36862 4.41344 4.44646 4.46602 4.62718 4.63588 4.64613 4.64938 4.66191 4.66485 4.74559 4.75955 4.77813 4.81135 4.85486 4.86376 4.87423 4.89942 4.90449 4.92977 4.94677 4.95724 5.02022 5.02519 5.02806 5.03108 5.04360 5.04916 5.06454 5.08215 5.14486 5.14956 5.15717 5.16169 5.16748 5.19847 5.21058 5.24395 5.26131 5.27095 5.27294 5.28376 5.28726 5.29508 5.31612 5.31718 5.32990 5.33448 5.34191 5.35960 5.36036 5.36638 5.37395 5.38612 5.39010 5.39919 5.41127 5.41738 5.43488 5.44030 5.45712 5.46299 5.47471 5.48776 5.50044 5.55915 5.57905 5.58290 5.58597 5.59000 5.59611 5.60669 5.60961 5.61658 5.62039 5.63616 5.64854 5.65293 5.68144 5.68653 5.72258 5.73774 5.74442 5.75881 5.78432 5.79363 5.80470 5.81831 5.85484 5.91231 5.91609 5.94358 5.96802 5.99979 6.92940 6.93853 6.95413 6.97105 6.97607 6.98259 6.99076 6.99612 7.00184 7.00989 7.01582 7.03167 7.06084 7.07378 7.08234 7.11529 7.12554 7.16444 14.35150 14.36121 14.36262 14.36846 14.37189 14.37848 14.38548 14.38662 14.38861 14.38995 14.39232 14.39565 14.40244 14.41281 14.41463 14.42404 14.44371 14.44662 14.45697 14.45915 14.46665 14.47147 14.47776 14.50233 14.50984 14.53447 14.57412 14.67145 14.67535 14.67752 14.68128 14.68618 14.68622 14.70040 14.73219 14.75703 15.05811 15.06109 15.06636 15.06932 15.07187 15.07341 15.07734 15.08587 15.10750 50.00334 50.00478 50.01108 50.01902 50.02511 50.05018 50.07489 50.08095 50.11246 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 -0.914823 0.500969 0.462465 0.474073 0.410136 0.292866 -0.790077 0.291498 -0.747007 0.447941 0.476853 0.286554 -0.779558 0.366137 -0.908249 0.445322 -0.787235 0.466968 -0.780951 0.487999 0.292004 -0.760400 0.460492 0.310844 -0.786605 0.494789 0.286994 -0.00000 -1.2336 1.1486 3.2813 3.6889 -53.2601 -69.2844 -61.0812 5.2716 -8.3313 -7.4841 7.9485 -8.0758 0.1273 5.2716 -8.3313 -7.4841 -61.3815 37.2865 30.6263 0.9264 -19.4301 8.8224 27.0413 9.5395 -1.3193 -25.7926 -1359.0390 -943.6814 -687.9308 99.5259 -98.4921 26.0516 -102.2642 -51.9508 23.3998 -483.2433 -296.2142 -228.0136 -26.0690 -8.6871 -23.8107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.349522 RMSD=7.626e-09 Dipole=1.1034192,-0.621136,-0.7092535 Quadrupole=-9.1134758,6.7429718,2.370504,0.5149829,-0.9810245,7.2028278 PG=C01 [X(H18O9)] 0 1.3657359823 0.3758265444 0.0484972641 0 0.4049456009 0.4892598338 0.2283608197 0 1.4059870256 -0.3227645628 -0.6430170052 0 -1.3147504546 1.7885119962 0.3939309789 0 0.0450691588 -1.4704198957 2.2106031124 0 2.0768294559 -2.2838920676 -1.6421992301 0 1.8633393872 -1.1541737878 2.2968182088 0 2.0870063039 -0.5772714445 3.0374108413 0 -2.1336970148 -0.581719207 -1.7902925575 0 -1.7460001775 -1.4023103279 -1.4170486473 0 1.7987904553 -0.5574642151 1.5167412741 0 -1.5454943023 -0.3381978073 -2.515927078 0 -0.9072310248 -1.5360607905 1.9887272901 0 -1.1243901676 -0.6565032569 1.6243540212 0 -1.3605574883 0.8130200491 0.4974151174 0 -1.6995407037 0.4521897922 -0.3494309662 0 1.3123845815 -1.7108075133 -1.77913606 0 0.5638901445 -2.1743355912 -1.3452639218 0 -0.9414861917 3.5299474517 0.1113025141 0 -0.0132002096 3.4272308843 -0.198312621 0 -0.8792864298 4.0244376674 0.9377207721 0 -0.9183677515 -2.7050233389 -0.4829629429 0 -0.9196216298 -2.3828418605 0.4519940022 0 -1.2379759747 -3.6151849727 -0.4636331081 0 1.6380638281 3.0012709548 -0.7605515882 0 1.6289958227 2.0406603735 -0.5469204291 0 1.681754009 3.0451079841 -1.7237504437