Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF90 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:.5338,-1.1846,-2.0516;.4031,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5595;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.9829,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5477,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7258;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211503/Gau-23575.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211503/" 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 CONF90 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 27 19 22 14 24 16 19 18 20 21 23 24 26 27 0.9834 0.9725 1.6853 1.7352 1.9031 0.9628 0.9852 1.7422 1.7457 0.9804 0.9771 0.9739 1.79 1.8403 0.9624 0.994 1.806 1.8493 1.6621 0.9623 1.8166 0.9806 1.7771 0.9623 0.992 0.9619 0.9825 0.9767 0.9618 0.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 11 11 11 16 16 20 12 12 23 8 8 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 13 11 23 23 10 12 27 12 27 27 5 14 24 14 24 24 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 26 27 27 104.9116 105.5923 97.4981 163.261 104.7093 97.7234 101.1487 120.5186 113.5253 88.2512 106.8037 124.6992 101.2077 98.3847 127.6453 103.7113 105.9257 95.3786 118.8761 100.8285 103.9696 95.6923 104.1899 107.2529 104.8762 89.5134 111.0687 126.5509 100.8077 119.2337 106.4813 97.2542 103.4195 104.7611 101.5521 94.3227 103.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 7 9 15 1 7 13 9 1 13 9 7 7 9 15 1 7 13 9 2 5 6 8 11 12 16 20 23 24 27 2 5 6 8 11 12 16 20 23 24 27 17 15 17 25 19 22 19 19 22 22 25 17 15 17 25 19 22 19 19 22 22 25 7 7 3 1 4 1 12 5 1 4 4 7 7 3 1 4 1 12 5 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0396 179.6351 176.1266 174.0546 176.3277 167.6622 171.5639 176.2318 176.5593 168.3924 180.0888 183.3662 186.7028 173.8687 175.7226 172.2313 183.7229 181.6651 188.4458 173.4596 173.7783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 8 23 23 23 8 8 11 11 11 11 23 23 10 10 12 12 27 27 6 6 10 10 27 27 6 6 10 10 12 12 3 3 14 14 24 24 3 3 5 5 14 14 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 6 18 6 18 13 13 11 16 21 11 16 21 5 14 24 16 20 21 16 20 21 12 24 12 24 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 8 26 8 26 8 26 4 16 4 16 4 16 12 23 12 23 12 23 11 20 21 11 20 21 28.3967 -82.4554 -73.69 175.4579 -100.5586 7.8387 40.2366 131.7746 -103.5879 -66.6911 24.8468 149.4843 -37.2503 -154.8943 60.421 -155.902 -55.3196 77.7517 -55.6531 44.9294 178.0007 14.5545 118.9015 -91.4217 12.9254 -11.8558 92.7681 -114.2574 -9.6335 -129.0361 -15.2041 1.1072 114.9392 101.6399 -144.5281 73.0578 -33.2458 -148.9884 104.708 -17.5577 -123.8612 -96.7597 4.5112 136.3335 -122.3957 16.4547 117.7255 127.0855 22.5139 -98.569 156.8594 23.3004 -81.2712 39.4439 -60.4936 138.9076 38.9701 -109.6163 150.4463 -14.0905 -125.0139 119.2504 86.5742 -24.3492 -140.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 605.1490671290 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.06D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00200 0.00225 0.00264 0.00302 0.00366 0.00419 0.00521 0.00540 0.00595 0.00744 0.00923 0.01193 0.01246 0.01367 0.01763 0.02249 0.02349 0.02549 0.03165 0.03465 0.03754 0.03829 0.03967 0.04071 0.04328 0.04523 0.04671 0.04697 0.04720 0.05053 0.05199 0.05399 0.05495 0.05634 0.05919 0.05972 0.06046 0.06155 0.06312 0.06363 0.06428 0.06615 0.06799 0.06995 0.07122 0.07488 0.07516 0.07621 0.08200 0.08635 0.08817 0.09457 0.09865 0.09881 0.10676 0.14523 0.43188 0.44411 0.45554 0.47494 0.48642 0.48994 0.49236 0.50012 0.50417 0.50831 0.51525 0.53579 0.54943 0.54979 0.54992 0.55049 0.55092 0.73737 -7.62173227e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85616 1.84805 3.26845 3.38709 3.48224 1.82496 1.86217 3.36859 3.35871 1.85589 1.85207 1.84789 3.42999 3.47699 1.82296 1.87248 3.40369 3.45169 3.26094 1.82335 3.48779 1.85664 3.38455 1.82358 1.87146 1.82287 1.85889 1.84752 1.82419 1.85422 1.84539 1.91066 1.70613 2.91065 1.83125 1.71157 1.78047 2.15838 1.93711 1.51575 1.86887 2.14767 1.79263 1.77811 2.19939 1.69445 1.85886 1.66131 2.16900 1.84221 1.82672 1.68228 1.84331 1.91178 1.83780 1.48426 1.89613 2.22073 1.79618 2.14157 1.86715 1.70585 1.89045 1.82878 1.87511 1.67639 1.82766 3.13325 2.90719 3.06752 3.08372 3.04424 3.04428 2.97488 2.95548 3.10395 3.02131 2.95892 3.09347 3.22358 3.29505 3.01627 3.04213 2.97102 3.23860 3.19708 3.28024 3.03913 3.12327 0.50372 -1.47687 -1.32227 2.98033 -1.95408 0.01506 0.70225 2.21442 -1.79755 -1.18755 0.32463 2.59584 -0.41994 -2.52804 1.27036 -2.76442 -0.99416 1.29389 -1.00710 0.76315 3.05120 0.16671 2.08529 -1.69285 0.22573 -0.21974 1.64342 -2.02443 -0.16126 -2.36490 -0.32463 -0.08101 1.95926 1.69040 -2.55252 1.33834 -0.52895 -2.48393 1.93197 -0.21007 -2.07736 -1.69191 0.19204 2.32155 -2.07767 0.24046 2.12442 2.13234 0.28744 -1.79809 2.64021 0.43868 -1.40621 0.68363 -1.08932 2.46801 0.69505 -1.84027 2.66996 -0.27471 -2.15908 2.04105 1.57496 -0.30941 -2.39246 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00001 0.00001 0.00003 0.00015 0.00003 0.00001 0.00000 0.00008 -0.00000 0.00001 0.00001 0.00000 -0.00010 0.00009 0.00001 0.00001 0.00009 0.00011 0.00004 0.00001 0.00004 0.00002 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00007 -0.00004 -0.00000 -0.00003 0.00002 0.00020 -0.00022 0.00001 -0.00005 0.00004 0.00019 -0.00017 -0.00015 0.00002 -0.00007 0.00022 0.00001 0.00000 -0.00003 -0.00009 -0.00010 -0.00000 -0.00005 -0.00010 -0.00001 0.00009 0.00010 -0.00001 -0.00002 -0.00003 0.00001 -0.00011 -0.00007 -0.00002 0.00013 -0.00004 -0.00015 -0.00001 -0.00004 -0.00000 0.00009 0.00006 0.00003 -0.00000 -0.00004 0.00009 0.00004 -0.00002 0.00014 -0.00001 0.00004 0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00005 -0.00006 0.00006 -0.00117 -0.00118 -0.00000 -0.00004 0.00015 0.00001 -0.00002 0.00016 0.00135 0.00124 0.00127 0.00005 0.00013 -0.00003 0.00002 0.00011 -0.00005 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0.00007 0.00003 0.00002 0.00018 0.00008 0.00018 -0.00001 -0.00010 -0.00011 -0.00022 -0.00005 -0.00008 -0.00024 0.00009 0.00019 -0.00009 -0.00019 0.00011 0.00001 -0.00015 -0.00022 0.00003 -0.00007 -0.00009 0.00013 0.00003 0.00001 0.00017 -0.00008 0.00014 -0.00014 -0.00014 -0.00002 -0.00017 -0.00017 -0.00005 0.00010 0.00008 0.00007 0.00005 -0.00017 -0.00016 -0.00029 -0.00027 -0.00006 -0.00003 -0.00000 0.00003 -0.00002 0.00001 -0.00007 -0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00021 0.00023 0.00023 0.00026 0.00005 -0.00000 0.00028 0.00022 -0.00000 -0.00005 0.00009 0.00002 0.00028 0.00021 0.00015 0.00008 -0.00007 -0.00013 -0.00013 0.00010 0.00003 0.00003 0.00000 0.00001 0.00025 0.00050 0.00037 0.00002 -0.00000 0.00029 -0.00007 0.00004 0.00001 0.00000 -0.00036 0.00032 0.00002 0.00002 0.00041 0.00030 0.00014 0.00002 0.00018 0.00004 -0.00026 0.00002 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00000 -0.00009 -0.00002 -0.00010 -0.00017 -0.00003 -0.00006 0.00011 -0.00014 0.00042 -0.00023 0.00001 -0.00004 0.00002 0.00038 -0.00009 -0.00009 0.00003 -0.00014 -0.00001 0.00015 0.00006 -0.00004 0.00017 -0.00016 -0.00000 -0.00018 -0.00002 0.00004 0.00013 0.00008 -0.00004 0.00004 -0.00011 0.00001 -0.00010 -0.00015 0.00003 -0.00007 -0.00015 -0.00033 -0.00006 -0.00008 -0.00018 0.00015 0.00013 0.00006 0.00001 0.00015 0.00016 0.00022 -0.00003 0.00004 -0.00012 -0.00018 0.00003 -0.00006 -0.00022 0.00006 0.00018 -0.00015 -0.00013 0.00005 0.00007 -0.00132 -0.00140 0.00003 -0.00011 0.00006 0.00014 0.00001 0.00017 0.00152 0.00116 0.00141 -0.00010 -0.00001 -0.00005 -0.00015 -0.00006 -0.00010 0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00008 -0.00013 -0.00023 -0.00041 0.00008 -0.00010 0.00003 -0.00016 -0.00019 -0.00016 0.00010 0.00012 0.00006 0.00008 -0.00033 -0.00044 0.00006 -0.00006 0.00008 -0.00004 -0.00013 -0.00018 0.00002 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00037 0.00033 0.00030 0.00025 -0.00002 0.00003 -0.00007 0.00015 0.00020 0.00010 1.85616 1.84805 3.26870 3.38760 3.48262 1.82498 1.86217 3.36888 3.35864 1.85593 1.85208 1.84789 3.42963 3.47731 1.82298 1.87250 3.40409 3.45199 3.26109 1.82337 3.48797 1.85669 3.38430 1.82360 1.87148 1.82289 1.85894 1.84754 1.82422 1.85422 1.84530 1.91064 1.70603 2.91048 1.83122 1.71151 1.78058 2.15823 1.93753 1.51553 1.86887 2.14763 1.79265 1.77849 2.19930 1.69436 1.85889 1.66117 2.16898 1.84237 1.82678 1.68224 1.84349 1.91162 1.83779 1.48408 1.89611 2.22077 1.79631 2.14165 1.86711 1.70589 1.89035 1.82879 1.87501 1.67624 1.82768 3.13318 2.90704 3.06719 3.08366 3.04416 3.04410 2.97503 2.95562 3.10401 3.02132 2.95906 3.09363 3.22380 3.29503 3.01632 3.04201 2.97084 3.23863 3.19702 3.28002 3.03920 3.12345 0.50356 -1.47700 -1.32222 2.98040 -1.95540 0.01366 0.70227 2.21431 -1.79749 -1.18740 0.32464 2.59602 -0.41842 -2.52687 1.27177 -2.76451 -0.99417 1.29384 -1.00725 0.76309 3.05110 0.16674 2.08527 -1.69281 0.22572 -0.21973 1.64339 -2.02451 -0.16139 -2.36513 -0.32504 -0.08093 1.95916 1.69042 -2.55267 1.33815 -0.52911 -2.48383 1.93209 -0.21002 -2.07728 -1.69224 0.19160 2.32162 -2.07773 0.24054 2.12438 2.13221 0.28727 -1.79807 2.64018 0.43866 -1.40628 0.68364 -1.08936 2.46838 0.69538 -1.83997 2.67021 -0.27473 -2.15905 2.04099 1.57512 -0.30921 -2.39235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.000722 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.693555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 27 19 22 14 24 16 19 18 20 21 23 24 26 27 0.9822 0.9779 1.7296 1.7924 1.8427 0.9657 0.9854 1.7826 1.7774 0.9821 0.9801 0.9779 1.8151 1.8399 0.9647 0.9909 1.8012 1.8266 1.7256 0.9649 1.8457 0.9825 1.791 0.965 0.9903 0.9646 0.9837 0.9777 0.9653 0.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 11 11 11 16 16 20 12 12 23 8 8 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 13 11 23 23 10 12 27 12 27 27 5 14 24 14 24 24 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 26 27 27 105.7328 109.4727 97.7541 166.7682 104.9229 98.0657 102.0133 123.6658 110.9881 86.8463 107.0781 123.0523 102.7101 101.8781 126.0158 97.0847 106.5046 95.1862 124.2743 105.5511 104.6635 96.3875 105.6141 109.5368 105.298 85.0421 108.6403 127.2386 102.9133 122.703 106.9797 97.7378 108.315 104.7814 107.4362 96.05 104.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 9 7 7 9 15 1 7 13 9 1 13 9 7 7 9 15 1 7 13 2 5 6 8 11 12 16 20 23 24 27 2 5 6 8 11 12 16 20 23 24 17 15 17 25 19 22 19 19 22 22 25 17 15 17 25 19 22 19 19 22 22 7 7 3 1 4 1 12 5 1 4 4 7 7 3 1 4 1 12 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5698 175.7557 176.6844 174.4219 174.4244 170.4481 169.3368 177.8432 173.1081 169.5334 177.2428 184.6973 188.7925 172.8198 174.3014 170.2267 185.5581 183.1793 187.9437 174.1295 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 8 23 23 23 8 8 11 11 11 11 23 23 10 10 12 12 27 27 6 6 10 10 27 27 6 6 10 10 12 12 3 3 14 14 24 24 3 3 5 5 14 14 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 6 18 6 18 13 13 11 16 21 11 16 21 5 14 24 16 20 21 16 20 21 12 24 12 24 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 8 26 8 26 8 26 4 16 4 16 4 16 12 23 12 23 12 23 11 20 21 11 20 28.8608 -84.6183 -75.7604 170.7605 -111.9604 0.8627 40.2358 126.877 -102.992 -68.0413 18.5998 148.7309 -24.0608 -144.8457 72.7865 -158.3895 -56.9612 74.1345 -57.7028 43.7255 174.8212 9.5519 119.4785 -96.9933 12.9334 -12.5903 94.1613 -115.9911 -9.2394 -135.4987 -18.5997 -4.6417 112.2573 96.8525 -146.2485 76.6812 -30.3065 -142.3184 110.6938 -12.0362 -119.024 -96.9395 11.0033 133.0153 -119.0419 13.7773 121.7201 122.1738 16.4693 -103.0228 151.2727 25.1346 -80.5699 39.1694 -62.4135 141.4064 39.8236 -105.4397 152.9774 -15.7396 -123.7062 116.9438 90.2388 -17.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255701721 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:.5338,-1.1846,-2.0516;.403,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5594;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.983,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5478,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7259;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; 0.000000 0.983410 0.000000 0.972533 1.550849 0.000000 4.493338 5.025981 3.974351 0.000000 3.076163 3.656137 2.266977 2.143077 0.000000 3.103066 2.192339 3.232977 5.917071 4.755561 0.000000 4.426969 4.333411 4.336638 3.325458 4.016573 4.217683 0.000000 4.504744 4.203122 4.530052 4.232353 4.621870 3.704970 0.977110 0.000000 4.259962 3.551419 4.065510 5.678750 4.809803 1.745687 3.765725 3.252188 0.000000 5.025233 4.301368 4.762964 6.394744 5.441659 2.383282 4.602794 4.093029 0.962420 0.000000 3.704221 3.738328 3.715003 3.022279 3.581530 4.084165 0.973876 1.544805 4.025948 4.937223 0.000000 4.109558 3.597942 3.736176 4.830897 4.046664 2.328252 3.257696 2.979380 0.994017 1.570813 3.560946 0.000000 2.848229 3.268791 1.903099 3.026031 0.985192 4.180130 4.296144 4.733490 4.249162 4.787928 3.939216 3.543315 0.000000 3.571628 4.018381 2.604743 3.535896 1.554601 4.893959 5.177193 5.635635 4.900098 5.305862 4.864280 4.186876 0.962254 0.000000 3.920645 4.594781 3.433599 0.962848 1.742239 5.814593 3.767855 4.598722 5.847708 6.596062 3.238495 5.069932 2.714923 3.216605 0.000000 3.359541 4.007420 3.088791 1.531153 2.082259 5.310499 3.264439 4.027236 5.519623 6.351505 2.553845 4.852339 2.923200 3.625647 0.980567 0.000000 2.718498 1.735225 3.110219 6.216447 4.983116 0.980436 4.662277 4.177853 2.722133 3.340324 4.344899 3.242923 4.453971 5.173397 5.978360 5.384941 0.000000 3.146640 2.219790 3.478709 6.909632 5.460823 1.540023 5.564210 5.092092 3.167735 3.561028 5.256108 3.753142 4.811486 5.401622 6.621892 6.093903 0.962282 0.000000 2.670255 3.094806 2.909869 3.093340 3.198704 4.403894 2.818043 3.243932 4.961861 5.896607 1.849291 4.574641 3.670732 4.559489 2.741778 1.777097 4.295409 5.108475 0.000000 1.685283 2.167537 2.052743 3.521627 2.968931 3.763806 3.292660 3.553820 4.567694 5.475192 2.392254 4.265972 3.219842 4.101951 3.038826 2.191632 3.548760 4.281973 0.991994 0.000000 3.149959 3.600125 3.578815 3.790645 4.019257 5.035807 3.503330 3.861042 5.750049 6.699051 2.542418 5.447020 4.524138 5.376032 3.370866 2.398542 4.784300 5.584309 0.961910 1.565486 0.000000 4.280736 4.139387 3.683117 3.442993 3.023484 3.663724 2.764272 3.005346 2.649124 3.136306 3.100982 1.662072 2.788388 3.390081 3.856212 3.875552 4.416175 4.997215 4.169393 4.083693 5.117985 0.000000 4.167096 4.057770 3.726543 3.055569 3.105962 3.730751 1.790003 2.151502 2.890308 3.567032 2.196970 2.034755 3.119595 3.874141 3.528546 3.382638 4.395497 5.122178 3.510178 3.607985 4.423176 0.982517 0.000000 3.655896 3.672308 2.925907 3.059473 2.146238 3.651527 3.173508 3.519746 3.035103 3.553576 3.224032 2.114206 1.816647 2.431972 3.277130 3.372631 4.268134 4.781760 3.850251 3.635749 4.810716 0.976681 1.551851 0.000000 5.067399 4.431344 5.248381 5.946196 5.915137 3.166906 2.812362 1.840274 2.766439 3.456793 3.203177 3.073257 5.770853 6.645790 6.219787 5.604736 3.666195 4.488947 4.524707 4.553641 5.028121 3.943839 3.414911 4.524243 0.000000 4.658407 3.985261 5.007817 6.144299 5.983621 2.931678 3.157512 2.240693 3.089520 3.848305 3.269343 3.500436 5.839763 6.745108 6.280786 5.562047 3.183177 4.034352 4.242489 4.189407 4.621292 4.434589 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0.5691769 0.5225481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.26D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 1.51547904e-01 1.94073704e+00 7.26331288e-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 0.001535418 -0.001157652 -0.001238776 -0.000209441 0.001327553 -0.000882629 -0.002993614 -0.001474982 0.001752810 -0.000969078 0.000564854 0.003248400 0.000736163 -0.001129672 0.000651088 -0.001419108 0.001557244 0.002509007 -0.000898981 -0.000637493 0.002745988 0.000274448 0.002450743 -0.000551404 0.001332444 0.000996672 -0.000493495 -0.001821382 0.001459363 -0.000411647 0.001635728 -0.002794795 -0.001907096 -0.000600687 -0.000055158 0.000420176 0.000954077 0.002115878 -0.001628690 -0.002453928 -0.001447349 -0.000809383 -0.000438879 -0.002246129 -0.000398650 0.002048904 0.001757757 -0.001052203 0.002718990 -0.000163082 -0.000796351 -0.001081650 0.000314627 -0.002812065 -0.001195087 0.000649762 0.002181224 0.000240310 -0.000053030 -0.000629780 0.002877874 -0.000493981 -0.000278826 -0.001801640 0.000605007 0.001749014 0.001548698 -0.000131086 0.000765930 -0.000442963 -0.002332860 -0.001478829 0.000443818 0.000787517 0.003366359 0.003147038 0.000018851 -0.002709228 -0.003167472 -0.000488557 -0.001310942 0.003366359 0.001601049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326679020716 -688.326679777759 -0.000000757043 -688.326679779033 -0.000000001274 -688.326679786664 -0.000000007632 -688.326679786901 -0.000000000236 -688.326679786919 -0.000000000019 -688.326679787 6 6.859576335691e+02 -2.828702145841e+03 8.538111439767e+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) PT8768.800S Sat Oct 1 13:49:03 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 -0.768327 0.441437 0.355660 0.308658 0.415363 0.437338 -0.819239 0.416016 -0.787774 0.345632 0.411148 0.428842 -0.766104 0.345791 -0.695164 0.395432 -0.774435 0.327482 -0.771070 0.398801 0.346505 -0.777197 0.385887 0.400623 -0.689758 0.303495 0.384958 -0.00000 -19.12962 -19.12929 -19.12813 -19.12507 -19.12365 -19.12305 -19.11351 -19.11289 -19.11142 -1.02823 -1.02349 -1.01680 -1.01351 -1.00825 -1.00709 -1.00115 -0.99295 -0.98923 -0.54782 -0.54456 -0.53837 -0.53226 -0.52970 -0.52831 -0.52423 -0.52262 -0.51923 -0.43558 -0.43029 -0.41896 -0.40646 -0.40263 -0.39298 -0.38940 -0.37982 -0.36909 -0.33112 -0.32784 -0.32780 -0.32459 -0.32199 -0.32167 -0.31829 -0.31681 -0.31166 0.00313 0.03334 0.04777 0.05429 0.07027 0.07415 0.08986 0.10772 0.10792 0.11555 0.12242 0.13251 0.13676 0.14028 0.14413 0.15609 0.15896 0.16311 0.17993 0.18511 0.18907 0.19621 0.19865 0.20301 0.21091 0.21208 0.22502 0.22628 0.22786 0.24455 0.25162 0.25559 0.25727 0.26393 0.26597 0.26731 0.27322 0.27897 0.28414 0.28597 0.28851 0.29178 0.30075 0.30564 0.31590 0.32934 0.35321 0.39393 0.40031 0.42911 0.44923 0.46361 0.48703 0.49424 0.51106 0.52148 0.53758 0.54553 0.54749 0.56214 0.57256 0.58437 0.59173 0.59328 0.60136 0.62057 0.62670 0.64647 0.65067 0.66225 0.67575 0.68362 0.92334 0.93631 0.94331 0.96009 0.97130 0.97895 0.98139 1.00897 1.01706 1.02052 1.02382 1.03440 1.04842 1.05099 1.06082 1.06465 1.07337 1.07752 1.07961 1.09383 1.09804 1.10833 1.11250 1.12096 1.12416 1.13409 1.14064 1.23387 1.24500 1.25672 1.27245 1.27823 1.29178 1.30183 1.30828 1.31218 1.33307 1.33890 1.34168 1.35875 1.37247 1.38901 1.39630 1.40660 1.42690 1.43402 1.44223 1.45003 1.47930 1.49256 1.51878 1.53055 1.54615 1.56909 1.57362 1.58576 1.60458 1.62227 1.64312 1.65258 1.67638 1.68534 1.69978 1.71321 1.73039 1.75787 1.76560 1.77446 1.79747 1.81646 1.82031 1.84521 2.02078 2.03180 2.03911 2.04931 2.05719 2.06359 2.21039 2.22101 2.23610 2.29114 2.30171 2.34030 2.34970 2.35650 2.40134 2.42113 2.43075 2.46538 2.54058 2.55521 2.55931 2.59256 2.60842 2.61873 2.67900 2.70054 2.70092 2.71874 2.72503 2.76098 2.77095 2.79060 2.79884 2.81756 2.84623 2.85439 3.06555 3.07736 3.08015 3.08336 3.09193 3.10360 3.10382 3.12225 3.12384 3.13102 3.14162 3.15254 3.15975 3.16626 3.17547 3.18349 3.20737 3.21475 3.29580 3.30918 3.31368 3.31453 3.32618 3.33323 3.34499 3.35841 3.36083 3.68213 3.69268 3.69986 3.70828 3.72720 3.73206 3.74208 3.75340 3.77127 3.89976 3.90250 3.91591 3.92323 3.92794 3.93623 3.94448 3.94762 3.96058 4.99988 5.00428 5.01313 5.01911 5.02388 5.03016 5.03967 5.05353 5.05765 5.35259 5.37270 5.39383 5.41393 5.43641 5.45546 5.46873 5.48110 5.51487 5.63812 5.64127 5.65081 5.65922 5.68026 5.69125 5.72524 5.76006 5.77138 49.88281 49.88676 49.89554 49.91409 49.92213 49.92969 49.93745 49.94974 49.97407 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 -0.772905 0.427932 0.370379 0.311246 0.408597 0.420435 -0.815662 0.419643 -0.768747 0.349010 0.401933 0.416585 -0.761423 0.351764 -0.702673 0.396149 -0.762760 0.328643 -0.761722 0.390357 0.353485 -0.773715 0.381819 0.397775 -0.706277 0.306943 0.393190 -0.00000 4.02863194e-01 1.94831035e+00 3.40235055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0240 4.9521 0.8648 5.1303 -57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530 2.5364 -9.4088 6.8724 10.4725 2.4724 11.8530 46.9100 58.2169 -28.2325 -5.0662 42.0422 33.8563 -7.3171 -0.1230 20.9528 -8.4817 -1648.2146 -853.6470 -545.8164 69.9787 39.2056 119.7575 23.3333 55.0535 90.5401 -350.2280 -227.2989 -239.9625 39.3640 -36.5641 -7.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3266798 5.802E-9 1.215E-5 9.7447096,-2.194628,-7.5500816,-2.9857808,4.2488943,-8.6948921 C01 [X(H18O9)] -0.9884329 -0.0596433 -1.7588106 0.000012018 -0.000015583 -0.000008757 0.000001085 -0.000025417 -0.000007735 -0.000003252 0.000052279 -0.000005227 0.000002176 -0.000011412 -0.000001448 -0.000013812 -0.000002762 -0.000007503 -0.000000718 0.000022000 -0.000008312 -0.000003321 -0.000010240 -0.000027123 -0.000009963 -0.000006465 0.000009926 -0.000006228 -0.000018205 -0.000007386 -0.000000833 -0.000000545 -0.000005044 -0.000005463 0.000004209 0.000020659 -0.000008977 0.000007130 0.000005938 0.000022676 -0.000030732 -0.000005347 -0.000003633 0.000003030 0.000004315 -0.000000395 0.000014575 0.000010833 -0.000001363 0.000001966 -0.000003192 0.000000556 0.000005683 0.000014900 -0.000000511 -0.000001999 0.000000144 -0.000003928 -0.000001656 0.000000262 0.000009296 -0.000007151 0.000005327 0.000000044 0.000000629 -0.000003347 -0.000004089 0.000001609 0.000002628 0.000009778 0.000001995 0.000009158 -0.000001794 0.000007896 -0.000001457 -0.000015596 0.000009164 -0.000028013 0.000003889 0.000003211 0.000018254 0.000022359 -0.000003209 0.000017548 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF90 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; Optimization 9Agua-solo CONF90 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/CONF90/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 5 5 6 6 7 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 20 17 13 15 13 15 9 17 8 11 23 25 10 12 27 19 22 14 24 16 19 18 20 21 23 24 26 27 0.9822 0.9779 1.7296 1.7924 1.8427 0.9657 0.9854 1.7826 1.7774 0.9821 0.9801 0.9779 1.8151 1.8399 0.9647 0.9909 1.8012 1.8266 1.7256 0.9649 1.8457 0.9825 1.791 0.965 0.9903 0.9646 0.9837 0.9777 0.9653 0.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 2 2 6 11 11 11 16 16 20 12 12 23 8 8 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 13 11 23 23 10 12 27 12 27 27 5 14 24 14 24 24 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 26 27 27 105.7328 109.4727 97.7541 166.7682 104.9229 98.0657 102.0133 123.6658 110.9881 86.8463 107.0781 123.0523 102.7101 101.8781 126.0158 97.0847 106.5046 95.1862 124.2743 105.5511 104.6635 96.3875 105.6141 109.5368 105.298 85.0421 108.6403 127.2386 102.9133 122.703 106.9797 97.7378 108.315 104.7814 107.4362 96.05 104.717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 7 9 15 1 7 13 9 1 13 9 7 7 9 15 1 7 13 9 2 5 6 8 11 12 16 20 23 24 27 2 5 6 8 11 12 16 20 23 24 27 17 15 17 25 19 22 19 19 22 22 25 17 15 17 25 19 22 19 19 22 22 25 7 7 3 1 4 1 12 5 1 4 4 7 7 3 1 4 1 12 5 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5698 175.7557 176.6844 174.4219 174.4244 170.4481 169.3368 177.8432 173.1081 169.5334 177.2428 184.6973 188.7925 172.8198 174.3014 170.2267 185.5581 183.1793 187.9437 174.1295 178.9502 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 8 8 8 23 23 23 8 8 11 11 11 11 23 23 10 10 12 12 27 27 6 6 10 10 27 27 6 6 10 10 12 12 3 3 14 14 24 24 3 3 5 5 14 14 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 6 18 6 18 13 13 11 16 21 11 16 21 5 14 24 16 20 21 16 20 21 12 24 12 24 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 8 26 8 26 8 26 4 16 4 16 4 16 12 23 12 23 12 23 11 20 21 11 20 21 28.8608 -84.6183 -75.7604 170.7605 -111.9604 0.8627 40.2358 126.877 -102.992 -68.0413 18.5998 148.7309 -24.0608 -144.8457 72.7865 -158.3895 -56.9612 74.1345 -57.7028 43.7255 174.8212 9.5519 119.4785 -96.9933 12.9334 -12.5903 94.1613 -115.9911 -9.2394 -135.4987 -18.5997 -4.6417 112.2573 96.8525 -146.2485 76.6812 -30.3065 -142.3184 110.6938 -12.0362 -119.024 -96.9395 11.0033 133.0153 -119.0419 13.7773 121.7201 122.1738 16.4693 -103.0228 151.2727 25.1346 -80.5699 39.1694 -62.4135 141.4064 39.8236 -105.4397 152.9774 -15.7396 -123.7062 116.9438 90.2388 -17.7278 -137.0778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00044 0.00086 0.00095 0.00119 0.00126 0.00141 0.00197 0.00242 0.00270 0.00320 0.00350 0.00369 0.00403 0.00489 0.00519 0.00565 0.00584 0.00679 0.00694 0.00727 0.00756 0.00803 0.00953 0.00960 0.01026 0.01049 0.01076 0.01156 0.01164 0.01230 0.01269 0.01313 0.01314 0.01348 0.01405 0.01432 0.01477 0.01558 0.01575 0.01662 0.01740 0.01775 0.01802 0.01844 0.01888 0.02061 0.02136 0.03871 0.04348 0.04409 0.04597 0.04927 0.05254 0.05489 0.06307 0.06559 0.37444 0.39330 0.40395 0.42423 0.43950 0.44250 0.44602 0.45461 0.45593 0.45951 0.46627 0.47696 0.52534 0.52640 0.52702 0.52776 0.52862 0.52869 Angle between quadratic step and forces= 75.35 degrees. 1 2 3 0.00116651 0.00000225 0.00000000 0.00000698 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85616 1.84805 3.26845 3.38709 3.48224 1.82496 1.86217 3.36859 3.35871 1.85589 1.85207 1.84789 3.42999 3.47699 1.82296 1.87248 3.40369 3.45169 3.26094 1.82335 3.48779 1.85664 3.38455 1.82358 1.87146 1.82287 1.85889 1.84752 1.82419 1.85422 1.84539 1.91066 1.70613 2.91065 1.83125 1.71157 1.78047 2.15838 1.93711 1.51575 1.86887 2.14767 1.79263 1.77811 2.19939 1.69445 1.85886 1.66131 2.16900 1.84221 1.82672 1.68228 1.84331 1.91178 1.83780 1.48426 1.89613 2.22073 1.79618 2.14157 1.86715 1.70585 1.89045 1.82878 1.87511 1.67639 1.82766 3.13325 2.90719 3.06752 3.08372 3.04424 3.04428 2.97488 2.95548 3.10395 3.02131 2.95892 3.09347 3.22358 3.29505 3.01627 3.04213 2.97102 3.23860 3.19708 3.28024 3.03913 3.12327 0.50372 -1.47687 -1.32227 2.98033 -1.95408 0.01506 0.70225 2.21442 -1.79755 -1.18755 0.32463 2.59584 -0.41994 -2.52804 1.27036 -2.76442 -0.99416 1.29389 -1.00710 0.76315 3.05120 0.16671 2.08529 -1.69285 0.22573 -0.21974 1.64342 -2.02443 -0.16126 -2.36490 -0.32463 -0.08101 1.95926 1.69040 -2.55252 1.33834 -0.52895 -2.48393 1.93197 -0.21007 -2.07736 -1.69191 0.19204 2.32155 -2.07767 0.24046 2.12442 2.13234 0.28744 -1.79809 2.64021 0.43868 -1.40621 0.68363 -1.08932 2.46801 0.69505 -1.84027 2.66996 -0.27471 -2.15908 2.04105 1.57496 -0.30941 -2.39246 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00082 0.00097 0.00085 -0.00002 -0.00008 0.00054 -0.00022 0.00000 -0.00004 -0.00006 -0.00100 0.00067 -0.00000 -0.00002 0.00113 0.00065 0.00025 -0.00001 0.00080 -0.00000 -0.00011 0.00000 -0.00008 0.00000 0.00006 -0.00000 -0.00002 -0.00010 -0.00011 -0.00029 -0.00032 -0.00062 0.00013 0.00008 0.00073 -0.00062 0.00181 -0.00094 0.00003 -0.00002 -0.00015 0.00176 0.00191 -0.00092 0.00003 -0.00003 -0.00238 0.00094 0.00012 -0.00047 -0.00028 -0.00079 -0.00005 -0.00088 0.00021 0.00040 0.00066 -0.00029 -0.00008 0.00002 -0.00052 -0.00015 -0.00004 -0.00033 0.00017 -0.00077 -0.00028 -0.00061 -0.00002 -0.00000 -0.00028 0.00047 0.00019 -0.00053 -0.00022 0.00013 0.00053 0.00052 -0.00033 -0.00011 -0.00030 -0.00009 0.00023 0.00052 -0.00034 0.00011 0.00069 -0.00239 -0.00172 -0.00154 -0.00087 -0.01209 -0.01254 0.00150 0.00079 0.00100 0.00181 0.00110 0.00131 0.01336 0.01031 0.01338 -0.00093 -0.00050 0.00009 -0.00062 -0.00019 0.00039 0.00095 0.00037 0.00069 0.00011 -0.00096 -0.00090 -0.00175 -0.00169 0.00060 -0.00069 0.00201 0.00072 0.00155 0.00026 -0.00137 -0.00109 -0.00044 -0.00015 -0.00047 -0.00019 -0.00045 -0.00054 0.00105 0.00097 0.00128 0.00120 -0.00121 -0.00126 0.00239 0.00233 -0.00028 -0.00034 -0.00141 -0.00126 0.00029 0.00045 -0.00064 -0.00049 -0.00054 -0.00062 -0.00086 0.00037 0.00029 0.00005 -0.00007 -0.00006 0.00082 0.00097 0.00085 -0.00002 -0.00008 0.00054 -0.00022 0.00000 -0.00004 -0.00006 -0.00100 0.00067 -0.00000 -0.00002 0.00113 0.00065 0.00025 -0.00001 0.00080 -0.00000 -0.00011 0.00000 -0.00008 0.00000 0.00006 -0.00000 -0.00002 -0.00010 -0.00011 -0.00029 -0.00032 -0.00063 0.00013 0.00008 0.00073 -0.00062 0.00181 -0.00094 0.00003 -0.00002 -0.00015 0.00176 0.00191 -0.00092 0.00002 -0.00003 -0.00238 0.00094 0.00012 -0.00047 -0.00028 -0.00079 -0.00005 -0.00088 0.00021 0.00040 0.00066 -0.00029 -0.00008 0.00002 -0.00052 -0.00015 -0.00004 -0.00033 0.00017 -0.00077 -0.00028 -0.00061 -0.00002 -0.00000 -0.00028 0.00047 0.00019 -0.00053 -0.00022 0.00012 0.00053 0.00052 -0.00033 -0.00011 -0.00030 -0.00009 0.00023 0.00052 -0.00034 0.00011 0.00069 -0.00239 -0.00172 -0.00154 -0.00087 -0.01208 -0.01254 0.00150 0.00079 0.00100 0.00181 0.00110 0.00131 0.01336 0.01031 0.01338 -0.00093 -0.00050 0.00009 -0.00062 -0.00019 0.00040 0.00095 0.00037 0.00069 0.00011 -0.00096 -0.00090 -0.00175 -0.00169 0.00060 -0.00069 0.00201 0.00072 0.00155 0.00026 -0.00137 -0.00109 -0.00044 -0.00015 -0.00047 -0.00019 -0.00045 -0.00054 0.00105 0.00097 0.00128 0.00120 -0.00121 -0.00127 0.00239 0.00233 -0.00028 -0.00033 -0.00141 -0.00125 0.00029 0.00045 -0.00065 -0.00049 -0.00054 -0.00062 -0.00086 0.00037 0.00029 0.00005 1.85609 1.84798 3.26927 3.38806 3.48309 1.82494 1.86210 3.36913 3.35849 1.85590 1.85203 1.84783 3.42899 3.47766 1.82296 1.87245 3.40482 3.45234 3.26119 1.82335 3.48859 1.85664 3.38444 1.82359 1.87138 1.82287 1.85895 1.84752 1.82417 1.85412 1.84527 1.91037 1.70581 2.91003 1.83138 1.71165 1.78120 2.15776 1.93892 1.51482 1.86890 2.14764 1.79248 1.77987 2.20130 1.69352 1.85888 1.66128 2.16661 1.84315 1.82684 1.68181 1.84303 1.91099 1.83774 1.48339 1.89634 2.22113 1.79684 2.14128 1.86707 1.70587 1.88994 1.82863 1.87507 1.67606 1.82783 3.13248 2.90691 3.06691 3.08370 3.04423 3.04400 2.97535 2.95568 3.10342 3.02109 2.95904 3.09401 3.22410 3.29472 3.01616 3.04183 2.97093 3.23883 3.19761 3.27989 3.03925 3.12396 0.50133 -1.47859 -1.32381 2.97946 -1.96616 0.00251 0.70375 2.21521 -1.79655 -1.18573 0.32573 2.59716 -0.40658 -2.51773 1.28375 -2.76535 -0.99466 1.29398 -1.00772 0.76297 3.05160 0.16766 2.08566 -1.69217 0.22584 -0.22070 1.64253 -2.02618 -0.16295 -2.36429 -0.32531 -0.07900 1.95998 1.69195 -2.55226 1.33697 -0.53004 -2.48436 1.93182 -0.21054 -2.07755 -1.69237 0.19150 2.32261 -2.07671 0.24174 2.12561 2.13112 0.28618 -1.79570 2.64254 0.43840 -1.40654 0.68222 -1.09057 2.46830 0.69551 -1.84092 2.66947 -0.27525 -2.15970 2.04020 1.57533 -0.30912 -2.39241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004614 0.001166 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.213760e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6214405629 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) -0.0250962379 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982236 0.000000 0.977944 1.562717 0.000000 4.557733 5.094018 4.017148 0.000000 3.093708 3.692795 2.261459 2.243498 0.000000 3.190329 2.263781 3.372199 6.111339 4.975600 0.000000 4.319204 4.264178 4.226949 3.242337 4.018425 4.310682 0.000000 4.398926 4.134075 4.438994 4.171880 4.650961 3.783623 0.980071 0.000000 4.316856 3.588207 4.173396 5.824511 5.033870 1.777352 3.834051 3.309869 0.000000 5.146557 4.400524 4.941795 6.547645 5.712621 2.447548 4.643194 4.119415 0.964670 0.000000 3.638799 3.725109 3.649505 2.982281 3.613175 4.247327 0.977862 1.552531 4.164495 5.059774 0.000000 4.098080 3.556964 3.765805 4.977004 4.238819 2.324303 3.343260 3.054438 0.990871 1.572844 3.706088 0.000000 2.803655 3.255757 1.842724 3.129171 0.985421 4.394690 4.321988 4.789127 4.509465 5.117800 3.986406 3.764154 0.000000 3.499760 3.974973 2.533293 3.685202 1.562777 5.095202 5.235568 5.720590 5.188111 5.686365 4.927554 4.439850 0.964876 0.000000 3.976576 4.651395 3.461833 0.965727 1.782582 5.992935 3.649241 4.505185 5.978465 6.748989 3.151377 5.185599 2.748684 3.283189 0.000000 3.416147 4.071523 3.116197 1.542173 2.128986 5.487593 3.135364 3.920831 5.641761 6.490771 2.445122 4.958904 2.952951 3.670482 0.982494 0.000000 2.773855 1.792373 3.204660 6.362878 5.130477 0.982097 4.708202 4.215230 2.750846 3.418907 4.451890 3.218262 4.577113 5.270127 6.109291 5.518659 0.000000 3.234274 2.302313 3.615310 7.085039 5.633538 1.547846 5.622812 5.144751 3.229680 3.694163 5.371131 3.753430 4.962610 5.524622 6.783035 6.252254 0.964998 0.000000 2.708089 3.182968 2.939052 3.153802 3.273987 4.624691 2.798335 3.224809 5.143810 6.090023 1.826553 4.741288 3.728373 4.602569 2.761883 1.791029 4.465888 5.283774 0.000000 1.729590 2.255865 2.098639 3.596343 3.048228 3.964981 3.231845 3.494903 4.729725 5.667127 2.339530 4.395979 3.271098 4.132117 3.085715 2.231885 3.701519 4.445836 0.990334 0.000000 3.217564 3.711847 3.630636 3.868007 4.099586 5.249126 3.497065 3.843905 5.920411 6.880081 2.529665 5.603940 4.578131 5.407864 3.420403 2.450537 4.958023 5.758927 0.964620 1.571372 0.000000 4.112956 3.971181 3.514225 3.467326 3.028133 3.666413 2.792178 3.042108 2.704587 3.213910 3.150030 1.725616 2.815561 3.482902 3.816027 3.827771 4.358090 4.963279 4.200386 4.062412 5.151864 0.000000 3.991725 3.896412 3.547318 3.036510 3.089248 3.750670 1.815072 2.180416 2.938209 3.615451 2.233729 2.098208 3.123403 3.933198 3.446042 3.292777 4.354682 5.102589 3.515802 3.555235 4.436890 0.983683 0.000000 3.506659 3.525608 2.764244 3.148725 2.169406 3.705353 3.211950 3.567137 3.156316 3.714392 3.288855 2.234700 1.845661 2.518575 3.289149 3.374540 4.244548 4.779386 3.907913 3.644888 4.868846 0.977666 1.553767 0.000000 4.991994 4.385790 5.204740 5.912767 5.980043 3.201508 2.814060 1.839941 2.771671 3.429677 3.224373 3.091454 5.866195 6.766409 6.163378 5.538611 3.690758 4.534928 4.532933 4.529366 5.028139 3.968157 3.426587 4.567015 0.000000 4.713243 4.069081 5.101091 6.244983 6.176282 3.054226 3.253055 2.319837 3.170872 3.890232 3.398235 3.601233 6.048898 6.964303 6.363652 5.635061 3.299502 4.152266 4.369048 4.287557 4.728100 4.540209 3.989524 4.988031 0.965321 0.000000 4.656762 3.968294 4.769520 5.846295 5.613789 2.459857 3.034029 2.174562 1.801153 2.463745 3.442043 2.238597 5.358923 6.205315 6.068866 5.530581 3.134737 3.904260 4.674052 4.504642 5.290707 3.409847 3.087668 4.000910 0.981212 1.541388 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:-.692,1.9343,-1.1572;.283,1.9507,-1.0399;-1.0663,1.8664,-.2563;-3.0194,-1.5055,.7201;-2.5192,.6646,.9923;2.2745,1.4375,-.0938;.0014,-2.2232,-.214;.9437,-2.0868,-.4463;2.4945,.295,1.2499;3.1023,.4436,1.9841;-.4978,-1.6873,-.8619;1.6221,.0363,1.6422;-1.8889,1.3521,1.3104;-2.3868,1.9263,1.9049;-3.3027,-.7341,.2129;-2.7368,-.7429,-.5902;2.0705,1.9488,-.907;2.3818,2.8447,-.7292;-1.5038,-.5476,-1.8745;-1.1778,.3762,-1.7297;-1.7114,-.6292,-2.813;.0494,-.5598,2.0281;-.0508,-1.1728,1.2654;-.5987,.1531,1.862;2.7216,-1.6772,-.6842;2.8007,-1.209,-1.5247;2.7576,-.9727,-.0021; 0.8693104 0.5691769 0.5225481 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.26D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326679786916 -688.326679787 1 6.859576329069e+02 -2.828702118975e+03 8.538111177724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.21D+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= 1.19D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.22D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.70D-05 4.95D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.98D-08 2.15D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.83D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.80D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.609 1.637 97.984 -1.204 1.469 98.539 92.162 1.397 90.785 -0.680 1.162 92.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3576.600S Sat Oct 1 13:56:44 2022 -19.12962 -19.12929 -19.12813 -19.12507 -19.12365 -19.12305 -19.11351 -19.11289 -19.11142 -1.02823 -1.02349 -1.01680 -1.01351 -1.00825 -1.00709 -1.00115 -0.99295 -0.98923 -0.54782 -0.54456 -0.53837 -0.53226 -0.52970 -0.52831 -0.52423 -0.52262 -0.51923 -0.43558 -0.43029 -0.41896 -0.40646 -0.40263 -0.39298 -0.38940 -0.37982 -0.36909 -0.33112 -0.32784 -0.32780 -0.32459 -0.32199 -0.32167 -0.31829 -0.31681 -0.31166 0.00313 0.03334 0.04777 0.05429 0.07027 0.07415 0.08986 0.10772 0.10792 0.11555 0.12242 0.13251 0.13676 0.14028 0.14413 0.15609 0.15896 0.16311 0.17993 0.18511 0.18907 0.19621 0.19865 0.20301 0.21091 0.21208 0.22502 0.22628 0.22786 0.24455 0.25162 0.25559 0.25727 0.26393 0.26597 0.26731 0.27322 0.27897 0.28414 0.28597 0.28851 0.29178 0.30075 0.30564 0.31590 0.32934 0.35321 0.39393 0.40031 0.42911 0.44923 0.46361 0.48703 0.49424 0.51106 0.52148 0.53758 0.54553 0.54749 0.56214 0.57256 0.58437 0.59173 0.59328 0.60136 0.62057 0.62670 0.64647 0.65067 0.66225 0.67575 0.68362 0.92334 0.93631 0.94331 0.96009 0.97130 0.97895 0.98139 1.00897 1.01706 1.02052 1.02382 1.03440 1.04842 1.05099 1.06082 1.06465 1.07337 1.07752 1.07961 1.09383 1.09804 1.10833 1.11250 1.12096 1.12416 1.13409 1.14064 1.23387 1.24500 1.25672 1.27245 1.27823 1.29178 1.30183 1.30828 1.31218 1.33307 1.33890 1.34168 1.35875 1.37247 1.38901 1.39630 1.40660 1.42690 1.43402 1.44223 1.45003 1.47930 1.49256 1.51878 1.53055 1.54615 1.56909 1.57362 1.58576 1.60458 1.62227 1.64312 1.65258 1.67638 1.68534 1.69978 1.71321 1.73039 1.75787 1.76560 1.77446 1.79747 1.81646 1.82031 1.84521 2.02078 2.03180 2.03911 2.04931 2.05719 2.06359 2.21039 2.22101 2.23610 2.29114 2.30171 2.34030 2.34970 2.35650 2.40134 2.42113 2.43075 2.46538 2.54058 2.55521 2.55931 2.59256 2.60842 2.61873 2.67900 2.70054 2.70092 2.71874 2.72503 2.76098 2.77095 2.79060 2.79884 2.81756 2.84623 2.85439 3.06555 3.07736 3.08015 3.08336 3.09193 3.10360 3.10382 3.12225 3.12384 3.13102 3.14162 3.15254 3.15975 3.16626 3.17547 3.18349 3.20737 3.21475 3.29580 3.30918 3.31368 3.31453 3.32618 3.33323 3.34499 3.35841 3.36083 3.68213 3.69268 3.69986 3.70828 3.72720 3.73206 3.74208 3.75340 3.77127 3.89976 3.90250 3.91591 3.92323 3.92794 3.93623 3.94448 3.94762 3.96058 4.99988 5.00428 5.01313 5.01911 5.02388 5.03016 5.03967 5.05353 5.05765 5.35259 5.37270 5.39383 5.41393 5.43641 5.45546 5.46873 5.48110 5.51487 5.63812 5.64127 5.65081 5.65922 5.68026 5.69125 5.72524 5.76006 5.77138 49.88281 49.88676 49.89554 49.91409 49.92213 49.92969 49.93745 49.94974 49.97407 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 -0.772904 0.427932 0.370378 0.311246 0.408597 0.420435 -0.815662 0.419643 -0.768747 0.349010 0.401933 0.416585 -0.761423 0.351764 -0.702673 0.396149 -0.762760 0.328643 -0.761722 0.390357 0.353485 -0.773715 0.381819 0.397775 -0.706277 0.306943 0.393190 -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 0.025406 0.005913 -0.003152 -0.001063 0.004722 -0.013682 -0.017880 0.005879 -0.006144 -0.00000 4.02863222e-01 1.94831039e+00 3.40235160e-01 1.00609233e+02 1.63663918e+00 9.79835969e+01 -1.20383937e+00 1.46932581e+00 9.85387816e+01 -7.4017 -0.0009 -0.0003 0.0003 7.1967 13.9307 36.7323 38.0807 50.9296 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 36.1477 37.9348 50.8799 52.5888 59.1448 66.6203 69.2897 85.4949 88.9674 164.4332 171.5668 174.4690 187.1117 196.2325 199.6407 211.8041 217.6816 224.3212 224.5950 232.6933 237.9134 258.3633 259.7918 269.0862 277.3590 288.3469 310.9916 403.7862 421.1000 429.5573 439.9701 477.4979 478.8963 543.6919 558.8459 572.3720 587.4834 634.8602 667.7015 686.5503 715.7885 732.1730 734.9370 756.7753 785.9626 819.1451 880.9329 894.8014 1591.8703 1596.3756 1601.7461 1610.1079 1620.0773 1627.0625 1636.3462 1646.3209 1660.1177 3250.0123 3264.0257 3374.5202 3410.8535 3424.9738 3457.9173 3460.6557 3481.1786 3511.6884 3535.5771 3551.6758 3562.2504 3824.0369 3827.9163 3830.3631 3833.9492 3836.6321 3836.9543 5.8669 5.4162 6.3337 5.6262 5.8425 6.5304 6.2413 7.1818 7.1807 2.2312 2.5166 2.4034 2.9815 3.8639 4.1392 5.9721 5.3081 4.0784 2.9610 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0.000017552 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; 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 CONF90 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 45 600.6214405629 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) -0.0250962379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982236 0.000000 0.977944 1.562717 0.000000 4.557733 5.094018 4.017148 0.000000 3.093708 3.692795 2.261459 2.243498 0.000000 3.190329 2.263781 3.372199 6.111339 4.975600 0.000000 4.319204 4.264178 4.226949 3.242337 4.018425 4.310682 0.000000 4.398926 4.134075 4.438994 4.171880 4.650961 3.783623 0.980071 0.000000 4.316856 3.588207 4.173396 5.824511 5.033870 1.777352 3.834051 3.309869 0.000000 5.146557 4.400524 4.941795 6.547645 5.712621 2.447548 4.643194 4.119415 0.964670 0.000000 3.638799 3.725109 3.649505 2.982281 3.613175 4.247327 0.977862 1.552531 4.164495 5.059774 0.000000 4.098080 3.556964 3.765805 4.977004 4.238819 2.324303 3.343260 3.054438 0.990871 1.572844 3.706088 0.000000 2.803655 3.255757 1.842724 3.129171 0.985421 4.394690 4.321988 4.789127 4.509465 5.117800 3.986406 3.764154 0.000000 3.499760 3.974973 2.533293 3.685202 1.562777 5.095202 5.235568 5.720590 5.188111 5.686365 4.927554 4.439850 0.964876 0.000000 3.976576 4.651395 3.461833 0.965727 1.782582 5.992935 3.649241 4.505185 5.978465 6.748989 3.151377 5.185599 2.748684 3.283189 0.000000 3.416147 4.071523 3.116197 1.542173 2.128986 5.487593 3.135364 3.920831 5.641761 6.490771 2.445122 4.958904 2.952951 3.670482 0.982494 0.000000 2.773855 1.792373 3.204660 6.362878 5.130477 0.982097 4.708202 4.215230 2.750846 3.418907 4.451890 3.218262 4.577113 5.270127 6.109291 5.518659 0.000000 3.234274 2.302313 3.615310 7.085039 5.633538 1.547846 5.622812 5.144751 3.229680 3.694163 5.371131 3.753430 4.962610 5.524622 6.783035 6.252254 0.964998 0.000000 2.708089 3.182968 2.939052 3.153802 3.273987 4.624691 2.798335 3.224809 5.143810 6.090023 1.826553 4.741288 3.728373 4.602569 2.761883 1.791029 4.465888 5.283774 0.000000 1.729590 2.255865 2.098639 3.596343 3.048228 3.964981 3.231845 3.494903 4.729725 5.667127 2.339530 4.395979 3.271098 4.132117 3.085715 2.231885 3.701519 4.445836 0.990334 0.000000 3.217564 3.711847 3.630636 3.868007 4.099586 5.249126 3.497065 3.843905 5.920411 6.880081 2.529665 5.603940 4.578131 5.407864 3.420403 2.450537 4.958023 5.758927 0.964620 1.571372 0.000000 4.112956 3.971181 3.514225 3.467326 3.028133 3.666413 2.792178 3.042108 2.704587 3.213910 3.150030 1.725616 2.815561 3.482902 3.816027 3.827771 4.358090 4.963279 4.200386 4.062412 5.151864 0.000000 3.991725 3.896412 3.547318 3.036510 3.089248 3.750670 1.815072 2.180416 2.938209 3.615451 2.233729 2.098208 3.123403 3.933198 3.446042 3.292777 4.354682 5.102589 3.515802 3.555235 4.436890 0.983683 0.000000 3.506659 3.525608 2.764244 3.148725 2.169406 3.705353 3.211950 3.567137 3.156316 3.714392 3.288855 2.234700 1.845661 2.518575 3.289149 3.374540 4.244548 4.779386 3.907913 3.644888 4.868846 0.977666 1.553767 0.000000 4.991994 4.385790 5.204740 5.912767 5.980043 3.201508 2.814060 1.839941 2.771671 3.429677 3.224373 3.091454 5.866195 6.766409 6.163378 5.538611 3.690758 4.534928 4.532933 4.529366 5.028139 3.968157 3.426587 4.567015 0.000000 4.713243 4.069081 5.101091 6.244983 6.176282 3.054226 3.253055 2.319837 3.170872 3.890232 3.398235 3.601233 6.048898 6.964303 6.363652 5.635061 3.299502 4.152266 4.369048 4.287557 4.728100 4.540209 3.989524 4.988031 0.965321 0.000000 4.656762 3.968294 4.769520 5.846295 5.613789 2.459857 3.034029 2.174562 1.801153 2.463745 3.442043 2.238597 5.358923 6.205315 6.068866 5.530581 3.134737 3.904260 4.674052 4.504642 5.290707 3.409847 3.087668 4.000910 0.981212 1.541388 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:-.692,1.9343,-1.1572;.283,1.9507,-1.0399;-1.0663,1.8664,-.2563;-3.0194,-1.5055,.7201;-2.5192,.6646,.9923;2.2745,1.4375,-.0938;.0014,-2.2232,-.214;.9437,-2.0868,-.4463;2.4945,.295,1.2499;3.1023,.4436,1.9841;-.4978,-1.6873,-.8619;1.6221,.0363,1.6422;-1.8889,1.3521,1.3104;-2.3868,1.9263,1.9049;-3.3027,-.7341,.2129;-2.7368,-.7429,-.5902;2.0705,1.9488,-.907;2.3818,2.8447,-.7292;-1.5038,-.5476,-1.8745;-1.1778,.3762,-1.7297;-1.7114,-.6292,-2.813;.0494,-.5598,2.0281;-.0508,-1.1728,1.2654;-.5987,.1531,1.862;2.7216,-1.6772,-.6842;2.8007,-1.209,-1.5247;2.7576,-.9727,-.0021; 0.8693104 0.5691769 0.5225481 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.26D-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 -688.326679786916 -688.326679787 1 6.859576338602e+02 -2.828702119333e+03 8.538111171775e+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. PT64.500S Sat Oct 1 13:56:53 2022 -19.12962 -19.12929 -19.12813 -19.12507 -19.12365 -19.12305 -19.11351 -19.11289 -19.11142 -1.02823 -1.02349 -1.01680 -1.01351 -1.00825 -1.00709 -1.00115 -0.99295 -0.98923 -0.54782 -0.54456 -0.53837 -0.53226 -0.52970 -0.52831 -0.52423 -0.52262 -0.51923 -0.43558 -0.43029 -0.41896 -0.40646 -0.40263 -0.39298 -0.38940 -0.37982 -0.36909 -0.33112 -0.32784 -0.32780 -0.32459 -0.32199 -0.32167 -0.31829 -0.31681 -0.31166 0.00313 0.03334 0.04777 0.05429 0.07027 0.07415 0.08986 0.10772 0.10792 0.11555 0.12242 0.13251 0.13676 0.14028 0.14413 0.15609 0.15896 0.16311 0.17993 0.18511 0.18907 0.19621 0.19865 0.20301 0.21091 0.21208 0.22502 0.22628 0.22786 0.24455 0.25162 0.25559 0.25727 0.26393 0.26597 0.26731 0.27322 0.27897 0.28414 0.28597 0.28851 0.29178 0.30075 0.30564 0.31590 0.32934 0.35321 0.39393 0.40031 0.42911 0.44923 0.46361 0.48703 0.49424 0.51106 0.52148 0.53758 0.54553 0.54749 0.56214 0.57256 0.58437 0.59173 0.59328 0.60136 0.62057 0.62670 0.64647 0.65067 0.66225 0.67575 0.68362 0.92334 0.93631 0.94331 0.96009 0.97130 0.97895 0.98139 1.00897 1.01706 1.02052 1.02382 1.03440 1.04842 1.05099 1.06082 1.06465 1.07337 1.07752 1.07961 1.09383 1.09804 1.10833 1.11250 1.12096 1.12416 1.13409 1.14064 1.23387 1.24500 1.25672 1.27245 1.27823 1.29178 1.30183 1.30828 1.31218 1.33307 1.33890 1.34168 1.35875 1.37247 1.38901 1.39630 1.40660 1.42690 1.43402 1.44223 1.45003 1.47930 1.49256 1.51878 1.53055 1.54615 1.56909 1.57362 1.58576 1.60458 1.62227 1.64312 1.65258 1.67638 1.68534 1.69978 1.71321 1.73039 1.75787 1.76560 1.77446 1.79747 1.81646 1.82031 1.84521 2.02078 2.03180 2.03911 2.04931 2.05719 2.06359 2.21039 2.22101 2.23610 2.29114 2.30171 2.34030 2.34970 2.35650 2.40134 2.42113 2.43075 2.46538 2.54058 2.55521 2.55931 2.59256 2.60842 2.61873 2.67900 2.70054 2.70092 2.71874 2.72503 2.76098 2.77095 2.79060 2.79884 2.81756 2.84623 2.85439 3.06555 3.07736 3.08015 3.08336 3.09193 3.10360 3.10382 3.12225 3.12384 3.13102 3.14162 3.15254 3.15975 3.16626 3.17547 3.18349 3.20737 3.21475 3.29580 3.30918 3.31368 3.31453 3.32618 3.33323 3.34499 3.35841 3.36083 3.68213 3.69268 3.69986 3.70828 3.72720 3.73206 3.74208 3.75340 3.77127 3.89976 3.90250 3.91591 3.92323 3.92794 3.93623 3.94448 3.94762 3.96058 4.99988 5.00428 5.01313 5.01911 5.02388 5.03016 5.03967 5.05353 5.05765 5.35259 5.37270 5.39383 5.41393 5.43641 5.45546 5.46873 5.48110 5.51487 5.63812 5.64127 5.65081 5.65922 5.68026 5.69125 5.72524 5.76006 5.77138 49.88281 49.88676 49.89554 49.91409 49.92213 49.92969 49.93745 49.94974 49.97407 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 -0.772905 0.427932 0.370379 0.311246 0.408597 0.420435 -0.815662 0.419643 -0.768747 0.349010 0.401933 0.416585 -0.761423 0.351764 -0.702673 0.396149 -0.762759 0.328643 -0.761722 0.390357 0.353485 -0.773715 0.381819 0.397775 -0.706277 0.306943 0.393190 -0.00000 1.0240 4.9521 0.8648 5.1303 -57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530 2.5364 -9.4088 6.8724 10.4725 2.4724 11.8530 46.9100 58.2169 -28.2325 -5.0662 42.0422 33.8563 -7.3171 -0.1230 20.9528 -8.4817 -1648.2146 -853.6470 -545.8164 69.9787 39.2056 119.7575 23.3333 55.0535 90.5401 -350.2280 -227.2989 -239.9625 39.3640 -36.5641 -7.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3266798 RMSD=1.246e-09 Dipole=-0.9884329,-0.0596433,-1.7588105 Quadrupole=9.7447091,-2.1946279,-7.5500812,-2.9857804,4.2488945,-8.6948924 PG=C01 [X(H18O9)] 0 0.487628178 -1.1563377846 -1.9998322377 0 0.3184349819 -0.20993399 -2.2010321982 0 -0.3179371696 -1.4798274621 -1.5495060243 0 -0.0128042121 -2.5546393948 2.3091404561 0 -1.015941901 -2.573939648 0.302494753 0 -0.5115123472 1.8709603946 -1.8758105786 0 0.9397066934 0.5241335917 1.953288258 0 1.0617608349 1.401046806 1.5329716535 0 -1.4103395998 2.3902527901 -0.433095924 0 -2.1843488902 2.9652093302 -0.4634617183 0 1.3995554612 -0.104635723 1.3621861994 0 -1.6462917488 1.6144551057 0.1363690636 0 -1.5779447698 -2.1155771823 -0.3646711194 0 -2.301006547 -2.7188659032 -0.5749323406 0 0.2247071841 -3.0255724898 1.5001658917 0 0.9530592379 -2.4952082267 1.1083599939 0 0.0960860668 1.5302989939 -2.5681170304 0 -0.3854130246 1.6259042595 -3.3989233211 0 2.0305266464 -1.3779831106 0.2146848121 0 1.5699981933 -1.275558587 -0.6560527879 0 2.9528427319 -1.5854230999 0.0228690339 0 -1.7261317727 0.2378278085 1.1738057593 0 -0.7989916335 0.2649058622 1.5013879325 0 -1.7705535298 -0.5644431762 0.6168323906 0 1.0527669541 3.0249678637 0.6679954254 0 1.6848449635 2.9687326129 -0.0594384441 0 0.1748288695 2.9118006689 0.2446803558 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; 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 CONF90 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 45 600.6214405629 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) -0.0250962379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982236 0.000000 0.977944 1.562717 0.000000 4.557733 5.094018 4.017148 0.000000 3.093708 3.692795 2.261459 2.243498 0.000000 3.190329 2.263781 3.372199 6.111339 4.975600 0.000000 4.319204 4.264178 4.226949 3.242337 4.018425 4.310682 0.000000 4.398926 4.134075 4.438994 4.171880 4.650961 3.783623 0.980071 0.000000 4.316856 3.588207 4.173396 5.824511 5.033870 1.777352 3.834051 3.309869 0.000000 5.146557 4.400524 4.941795 6.547645 5.712621 2.447548 4.643194 4.119415 0.964670 0.000000 3.638799 3.725109 3.649505 2.982281 3.613175 4.247327 0.977862 1.552531 4.164495 5.059774 0.000000 4.098080 3.556964 3.765805 4.977004 4.238819 2.324303 3.343260 3.054438 0.990871 1.572844 3.706088 0.000000 2.803655 3.255757 1.842724 3.129171 0.985421 4.394690 4.321988 4.789127 4.509465 5.117800 3.986406 3.764154 0.000000 3.499760 3.974973 2.533293 3.685202 1.562777 5.095202 5.235568 5.720590 5.188111 5.686365 4.927554 4.439850 0.964876 0.000000 3.976576 4.651395 3.461833 0.965727 1.782582 5.992935 3.649241 4.505185 5.978465 6.748989 3.151377 5.185599 2.748684 3.283189 0.000000 3.416147 4.071523 3.116197 1.542173 2.128986 5.487593 3.135364 3.920831 5.641761 6.490771 2.445122 4.958904 2.952951 3.670482 0.982494 0.000000 2.773855 1.792373 3.204660 6.362878 5.130477 0.982097 4.708202 4.215230 2.750846 3.418907 4.451890 3.218262 4.577113 5.270127 6.109291 5.518659 0.000000 3.234274 2.302313 3.615310 7.085039 5.633538 1.547846 5.622812 5.144751 3.229680 3.694163 5.371131 3.753430 4.962610 5.524622 6.783035 6.252254 0.964998 0.000000 2.708089 3.182968 2.939052 3.153802 3.273987 4.624691 2.798335 3.224809 5.143810 6.090023 1.826553 4.741288 3.728373 4.602569 2.761883 1.791029 4.465888 5.283774 0.000000 1.729590 2.255865 2.098639 3.596343 3.048228 3.964981 3.231845 3.494903 4.729725 5.667127 2.339530 4.395979 3.271098 4.132117 3.085715 2.231885 3.701519 4.445836 0.990334 0.000000 3.217564 3.711847 3.630636 3.868007 4.099586 5.249126 3.497065 3.843905 5.920411 6.880081 2.529665 5.603940 4.578131 5.407864 3.420403 2.450537 4.958023 5.758927 0.964620 1.571372 0.000000 4.112956 3.971181 3.514225 3.467326 3.028133 3.666413 2.792178 3.042108 2.704587 3.213910 3.150030 1.725616 2.815561 3.482902 3.816027 3.827771 4.358090 4.963279 4.200386 4.062412 5.151864 0.000000 3.991725 3.896412 3.547318 3.036510 3.089248 3.750670 1.815072 2.180416 2.938209 3.615451 2.233729 2.098208 3.123403 3.933198 3.446042 3.292777 4.354682 5.102589 3.515802 3.555235 4.436890 0.983683 0.000000 3.506659 3.525608 2.764244 3.148725 2.169406 3.705353 3.211950 3.567137 3.156316 3.714392 3.288855 2.234700 1.845661 2.518575 3.289149 3.374540 4.244548 4.779386 3.907913 3.644888 4.868846 0.977666 1.553767 0.000000 4.991994 4.385790 5.204740 5.912767 5.980043 3.201508 2.814060 1.839941 2.771671 3.429677 3.224373 3.091454 5.866195 6.766409 6.163378 5.538611 3.690758 4.534928 4.532933 4.529366 5.028139 3.968157 3.426587 4.567015 0.000000 4.713243 4.069081 5.101091 6.244983 6.176282 3.054226 3.253055 2.319837 3.170872 3.890232 3.398235 3.601233 6.048898 6.964303 6.363652 5.635061 3.299502 4.152266 4.369048 4.287557 4.728100 4.540209 3.989524 4.988031 0.965321 0.000000 4.656762 3.968294 4.769520 5.846295 5.613789 2.459857 3.034029 2.174562 1.801153 2.463745 3.442043 2.238597 5.358923 6.205315 6.068866 5.530581 3.134737 3.904260 4.674052 4.504642 5.290707 3.409847 3.087668 4.000910 0.981212 1.541388 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:-.692,1.9343,-1.1572;.283,1.9507,-1.0399;-1.0663,1.8664,-.2563;-3.0194,-1.5055,.7201;-2.5192,.6646,.9923;2.2745,1.4375,-.0938;.0014,-2.2232,-.214;.9437,-2.0868,-.4463;2.4945,.295,1.2499;3.1023,.4436,1.9841;-.4978,-1.6873,-.8619;1.6221,.0363,1.6422;-1.8889,1.3521,1.3104;-2.3868,1.9263,1.9049;-3.3027,-.7341,.2129;-2.7368,-.7429,-.5902;2.0705,1.9488,-.907;2.3818,2.8447,-.7292;-1.5038,-.5476,-1.8745;-1.1778,.3762,-1.7297;-1.7114,-.6292,-2.813;.0494,-.5598,2.0281;-.0508,-1.1728,1.2654;-.5987,.1531,1.862;2.7216,-1.6772,-.6842;2.8007,-1.209,-1.5247;2.7576,-.9727,-.0021; 0.8693104 0.5691769 0.5225481 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.26D-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 -688.326679786916 -688.326679787 1 6.859576338602e+02 -2.828702119333e+03 8.538111171775e+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 7.7014 160.99 0.0272 0.000 45 46 0.69338 -688.043658177 2 Singlet-A 7.8347 158.25 0.0637 0.000 44 46 0.67853 3 Singlet-A 7.8636 157.67 0.0207 0.000 43 46 0.67984 4 Singlet-A 7.9544 155.87 0.0136 0.000 41 46 0.48830 42 46 -0.44508 42 47 -0.11191 5 Singlet-A 7.9596 155.77 0.0983 0.000 41 46 0.45148 42 46 0.48861 42 47 0.11337 6 Singlet-A 8.0397 154.22 0.0772 0.000 38 46 -0.10444 40 46 0.64519 40 47 -0.22308 7 Singlet-A 8.0955 153.15 0.0570 0.000 38 46 0.33972 39 46 0.57410 39 47 -0.10497 8 Singlet-A 8.1144 152.80 0.0532 0.000 37 47 0.14577 38 46 0.56449 39 46 -0.34925 9 Singlet-A 8.2125 150.97 0.1787 0.000 37 46 0.66176 38 47 0.16909 10 Singlet-A 8.6332 143.61 0.0006 0.000 45 47 0.69239 11 Singlet-A 8.7958 140.96 0.0057 0.000 44 47 0.68724 12 Singlet-A 8.8243 140.50 0.0032 0.000 43 47 0.66835 13 Singlet-A 8.8837 139.56 0.0076 0.000 42 46 -0.18497 42 47 0.60613 42 50 0.11313 45 48 0.13156 14 Singlet-A 8.8952 139.38 0.0191 0.000 41 46 -0.12449 41 47 0.61685 43 47 0.12639 15 Singlet-A 8.9360 138.75 0.0221 0.000 40 46 0.23056 40 47 0.61782 40 51 0.11315 16 Singlet-A 8.9914 137.89 0.0133 0.000 37 47 0.12659 38 47 -0.19122 39 47 0.18661 42 47 -0.11632 45 48 0.57183 17 Singlet-A 9.0277 137.34 0.0246 0.000 37 46 -0.16745 37 48 -0.10418 38 47 0.42302 39 47 -0.31831 45 48 0.32826 18 Singlet-A 9.0696 136.70 0.0183 0.000 37 46 -0.10049 38 47 0.38490 38 48 -0.13591 39 46 0.13947 39 47 0.43806 39 48 -0.13588 44 48 -0.13721 19 Singlet-A 9.0939 136.34 0.0116 0.000 37 47 0.51243 37 50 -0.10023 38 46 -0.18004 39 47 -0.11830 39 48 0.15743 40 48 0.10821 41 49 -0.13884 44 48 0.17202 20 Singlet-A 9.1316 135.77 0.0092 0.000 36 46 0.13872 37 47 -0.11436 39 47 0.16869 39 48 -0.10154 44 48 0.61913 PT2955.300S Sat Oct 1 14:03:06 2022 -19.12962 -19.12929 -19.12813 -19.12507 -19.12365 -19.12305 -19.11351 -19.11289 -19.11142 -1.02823 -1.02349 -1.01680 -1.01351 -1.00825 -1.00709 -1.00115 -0.99295 -0.98923 -0.54782 -0.54456 -0.53837 -0.53226 -0.52970 -0.52831 -0.52423 -0.52262 -0.51923 -0.43558 -0.43029 -0.41896 -0.40646 -0.40263 -0.39298 -0.38940 -0.37982 -0.36909 -0.33112 -0.32784 -0.32780 -0.32459 -0.32199 -0.32167 -0.31829 -0.31681 -0.31166 0.00313 0.03334 0.04777 0.05429 0.07027 0.07415 0.08986 0.10772 0.10792 0.11555 0.12242 0.13251 0.13676 0.14028 0.14413 0.15609 0.15896 0.16311 0.17993 0.18511 0.18907 0.19621 0.19865 0.20301 0.21091 0.21208 0.22502 0.22628 0.22786 0.24455 0.25162 0.25559 0.25727 0.26393 0.26597 0.26731 0.27322 0.27897 0.28414 0.28597 0.28851 0.29178 0.30075 0.30564 0.31590 0.32934 0.35321 0.39393 0.40031 0.42911 0.44923 0.46361 0.48703 0.49424 0.51106 0.52148 0.53758 0.54553 0.54749 0.56214 0.57256 0.58437 0.59173 0.59328 0.60136 0.62057 0.62670 0.64647 0.65067 0.66225 0.67575 0.68362 0.92334 0.93631 0.94331 0.96009 0.97130 0.97895 0.98139 1.00897 1.01706 1.02052 1.02382 1.03440 1.04842 1.05099 1.06082 1.06465 1.07337 1.07752 1.07961 1.09383 1.09804 1.10833 1.11250 1.12096 1.12416 1.13409 1.14064 1.23387 1.24500 1.25672 1.27245 1.27823 1.29178 1.30183 1.30828 1.31218 1.33307 1.33890 1.34168 1.35875 1.37247 1.38901 1.39630 1.40660 1.42690 1.43402 1.44223 1.45003 1.47930 1.49256 1.51878 1.53055 1.54615 1.56909 1.57362 1.58576 1.60458 1.62227 1.64312 1.65258 1.67638 1.68534 1.69978 1.71321 1.73039 1.75787 1.76560 1.77446 1.79747 1.81646 1.82031 1.84521 2.02078 2.03180 2.03911 2.04931 2.05719 2.06359 2.21039 2.22101 2.23610 2.29114 2.30171 2.34030 2.34970 2.35650 2.40134 2.42113 2.43075 2.46538 2.54058 2.55521 2.55931 2.59256 2.60842 2.61873 2.67900 2.70054 2.70092 2.71874 2.72503 2.76098 2.77095 2.79060 2.79884 2.81756 2.84623 2.85439 3.06555 3.07736 3.08015 3.08336 3.09193 3.10360 3.10382 3.12225 3.12384 3.13102 3.14162 3.15254 3.15975 3.16626 3.17547 3.18349 3.20737 3.21475 3.29580 3.30918 3.31368 3.31453 3.32618 3.33323 3.34499 3.35841 3.36083 3.68213 3.69268 3.69986 3.70828 3.72720 3.73206 3.74208 3.75340 3.77127 3.89976 3.90250 3.91591 3.92323 3.92794 3.93623 3.94448 3.94762 3.96058 4.99988 5.00428 5.01313 5.01911 5.02388 5.03016 5.03967 5.05353 5.05765 5.35259 5.37270 5.39383 5.41393 5.43641 5.45546 5.46873 5.48110 5.51487 5.63812 5.64127 5.65081 5.65922 5.68026 5.69125 5.72524 5.76006 5.77138 49.88281 49.88676 49.89554 49.91409 49.92213 49.92969 49.93745 49.94974 49.97407 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 -0.772905 0.427932 0.370379 0.311246 0.408597 0.420435 -0.815662 0.419643 -0.768747 0.349010 0.401933 0.416585 -0.761423 0.351764 -0.702673 0.396149 -0.762759 0.328643 -0.761722 0.390357 0.353485 -0.773715 0.381819 0.397775 -0.706277 0.306943 0.393190 -0.00000 1.0240 4.9521 0.8648 5.1303 -57.5225 -69.4677 -53.1865 10.4725 2.4724 11.8530 2.5364 -9.4088 6.8724 10.4725 2.4724 11.8530 46.9100 58.2169 -28.2325 -5.0662 42.0422 33.8563 -7.3171 -0.1230 20.9528 -8.4817 -1648.2146 -853.6470 -545.8164 69.9787 39.2056 119.7575 23.3333 55.0535 90.5401 -350.2280 -227.2989 -239.9625 39.3640 -36.5641 -7.7429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3266798 RMSD=1.246e-09 PG=C01 [X(H18O9)] 0 0.487628178 -1.1563377846 -1.9998322377 0 0.3184349819 -0.20993399 -2.2010321982 0 -0.3179371696 -1.4798274621 -1.5495060243 0 -0.0128042121 -2.5546393948 2.3091404561 0 -1.015941901 -2.573939648 0.302494753 0 -0.5115123472 1.8709603946 -1.8758105786 0 0.9397066934 0.5241335917 1.953288258 0 1.0617608349 1.401046806 1.5329716535 0 -1.4103395998 2.3902527901 -0.433095924 0 -2.1843488902 2.9652093302 -0.4634617183 0 1.3995554612 -0.104635723 1.3621861994 0 -1.6462917488 1.6144551057 0.1363690636 0 -1.5779447698 -2.1155771823 -0.3646711194 0 -2.301006547 -2.7188659032 -0.5749323406 0 0.2247071841 -3.0255724898 1.5001658917 0 0.9530592379 -2.4952082267 1.1083599939 0 0.0960860668 1.5302989939 -2.5681170304 0 -0.3854130246 1.6259042595 -3.3989233211 0 2.0305266464 -1.3779831106 0.2146848121 0 1.5699981933 -1.275558587 -0.6560527879 0 2.9528427319 -1.5854230999 0.0228690339 0 -1.7261317727 0.2378278085 1.1738057593 0 -0.7989916335 0.2649058622 1.5013879325 0 -1.7705535298 -0.5644431762 0.6168323906 0 1.0527669541 3.0249678637 0.6679954254 0 1.6848449635 2.9687326129 -0.0594384441 0 0.1748288695 2.9118006689 0.2446803558 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:.4876,-1.1563,-1.9998;.3184,-.2099,-2.201;-.3179,-1.4798,-1.5495;-.0128,-2.5546,2.3091;-1.0159,-2.5739,.3025;-.5115,1.871,-1.8758;.9397,.5241,1.9533;1.0618,1.401,1.533;-1.4103,2.3903,-.4331;-2.1843,2.9652,-.4635;1.3996,-.1046,1.3622;-1.6463,1.6145,.1364;-1.5779,-2.1156,-.3647;-2.301,-2.7189,-.5749;.2247,-3.0256,1.5002;.9531,-2.4952,1.1084;.0961,1.5303,-2.5681;-.3854,1.6259,-3.3989;2.0305,-1.378,.2147;1.57,-1.2756,-.6561;2.9528,-1.5854,.0229;-1.7261,.2378,1.1738;-.799,.2649,1.5014;-1.7706,-.5644,.6168;1.0528,3.025,.668;1.6848,2.9687,-.0594;.1748,2.9118,.2447; 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 CONF90 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 45 600.6214405629 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) -0.0250962379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982236 0.000000 0.977944 1.562717 0.000000 4.557733 5.094018 4.017148 0.000000 3.093708 3.692795 2.261459 2.243498 0.000000 3.190329 2.263781 3.372199 6.111339 4.975600 0.000000 4.319204 4.264178 4.226949 3.242337 4.018425 4.310682 0.000000 4.398926 4.134075 4.438994 4.171880 4.650961 3.783623 0.980071 0.000000 4.316856 3.588207 4.173396 5.824511 5.033870 1.777352 3.834051 3.309869 0.000000 5.146557 4.400524 4.941795 6.547645 5.712621 2.447548 4.643194 4.119415 0.964670 0.000000 3.638799 3.725109 3.649505 2.982281 3.613175 4.247327 0.977862 1.552531 4.164495 5.059774 0.000000 4.098080 3.556964 3.765805 4.977004 4.238819 2.324303 3.343260 3.054438 0.990871 1.572844 3.706088 0.000000 2.803655 3.255757 1.842724 3.129171 0.985421 4.394690 4.321988 4.789127 4.509465 5.117800 3.986406 3.764154 0.000000 3.499760 3.974973 2.533293 3.685202 1.562777 5.095202 5.235568 5.720590 5.188111 5.686365 4.927554 4.439850 0.964876 0.000000 3.976576 4.651395 3.461833 0.965727 1.782582 5.992935 3.649241 4.505185 5.978465 6.748989 3.151377 5.185599 2.748684 3.283189 0.000000 3.416147 4.071523 3.116197 1.542173 2.128986 5.487593 3.135364 3.920831 5.641761 6.490771 2.445122 4.958904 2.952951 3.670482 0.982494 0.000000 2.773855 1.792373 3.204660 6.362878 5.130477 0.982097 4.708202 4.215230 2.750846 3.418907 4.451890 3.218262 4.577113 5.270127 6.109291 5.518659 0.000000 3.234274 2.302313 3.615310 7.085039 5.633538 1.547846 5.622812 5.144751 3.229680 3.694163 5.371131 3.753430 4.962610 5.524622 6.783035 6.252254 0.964998 0.000000 2.708089 3.182968 2.939052 3.153802 3.273987 4.624691 2.798335 3.224809 5.143810 6.090023 1.826553 4.741288 3.728373 4.602569 2.761883 1.791029 4.465888 5.283774 0.000000 1.729590 2.255865 2.098639 3.596343 3.048228 3.964981 3.231845 3.494903 4.729725 5.667127 2.339530 4.395979 3.271098 4.132117 3.085715 2.231885 3.701519 4.445836 0.990334 0.000000 3.217564 3.711847 3.630636 3.868007 4.099586 5.249126 3.497065 3.843905 5.920411 6.880081 2.529665 5.603940 4.578131 5.407864 3.420403 2.450537 4.958023 5.758927 0.964620 1.571372 0.000000 4.112956 3.971181 3.514225 3.467326 3.028133 3.666413 2.792178 3.042108 2.704587 3.213910 3.150030 1.725616 2.815561 3.482902 3.816027 3.827771 4.358090 4.963279 4.200386 4.062412 5.151864 0.000000 3.991725 3.896412 3.547318 3.036510 3.089248 3.750670 1.815072 2.180416 2.938209 3.615451 2.233729 2.098208 3.123403 3.933198 3.446042 3.292777 4.354682 5.102589 3.515802 3.555235 4.436890 0.983683 0.000000 3.506659 3.525608 2.764244 3.148725 2.169406 3.705353 3.211950 3.567137 3.156316 3.714392 3.288855 2.234700 1.845661 2.518575 3.289149 3.374540 4.244548 4.779386 3.907913 3.644888 4.868846 0.977666 1.553767 0.000000 4.991994 4.385790 5.204740 5.912767 5.980043 3.201508 2.814060 1.839941 2.771671 3.429677 3.224373 3.091454 5.866195 6.766409 6.163378 5.538611 3.690758 4.534928 4.532933 4.529366 5.028139 3.968157 3.426587 4.567015 0.000000 4.713243 4.069081 5.101091 6.244983 6.176282 3.054226 3.253055 2.319837 3.170872 3.890232 3.398235 3.601233 6.048898 6.964303 6.363652 5.635061 3.299502 4.152266 4.369048 4.287557 4.728100 4.540209 3.989524 4.988031 0.965321 0.000000 4.656762 3.968294 4.769520 5.846295 5.613789 2.459857 3.034029 2.174562 1.801153 2.463745 3.442043 2.238597 5.358923 6.205315 6.068866 5.530581 3.134737 3.904260 4.674052 4.504642 5.290707 3.409847 3.087668 4.000910 0.981212 1.541388 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:-.692,1.9343,-1.1572;.283,1.9507,-1.0399;-1.0663,1.8664,-.2563;-3.0194,-1.5055,.7201;-2.5192,.6646,.9923;2.2745,1.4375,-.0938;.0014,-2.2232,-.214;.9437,-2.0868,-.4463;2.4945,.295,1.2499;3.1023,.4436,1.9841;-.4978,-1.6873,-.8619;1.6221,.0363,1.6422;-1.8889,1.3521,1.3104;-2.3868,1.9263,1.9049;-3.3027,-.7341,.2129;-2.7368,-.7429,-.5902;2.0705,1.9488,-.907;2.3818,2.8447,-.7292;-1.5038,-.5476,-1.8745;-1.1778,.3762,-1.7297;-1.7114,-.6292,-2.813;.0494,-.5598,2.0281;-.0508,-1.1728,1.2654;-.5987,.1531,1.862;2.7216,-1.6772,-.6842;2.8007,-1.209,-1.5247;2.7576,-.9727,-.0021; 0.8693104 0.5691769 0.5225481 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= 1.30D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333734177385 -688.350790568877 -0.017056391492 -688.350863903435 -0.000073334558 -688.350877503835 -0.000013600399 -688.350885087349 -0.000007583515 -688.350885142588 -0.000000055238 -688.350885160594 -0.000000018006 -688.350885160878 -0.000000000284 -688.350885161 8 6.858967138838e+02 -2.828892258255e+03 8.540379707017e+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. PT896.300S Sat Oct 1 14:04:59 2022 -19.12927 -19.12900 -19.12783 -19.12490 -19.12346 -19.12292 -19.11333 -19.11279 -19.11125 -1.02728 -1.02258 -1.01589 -1.01248 -1.00718 -1.00603 -1.00011 -0.99193 -0.98814 -0.54674 -0.54351 -0.53728 -0.53122 -0.52860 -0.52718 -0.52318 -0.52156 -0.51813 -0.43560 -0.43025 -0.41898 -0.40671 -0.40289 -0.39313 -0.38957 -0.37989 -0.36933 -0.33136 -0.32807 -0.32804 -0.32482 -0.32232 -0.32195 -0.31844 -0.31703 -0.31187 0.00220 0.03214 0.04583 0.05275 0.06833 0.07258 0.08844 0.10627 0.10665 0.11436 0.12119 0.13155 0.13530 0.13903 0.14242 0.15464 0.15683 0.16140 0.17790 0.18276 0.18717 0.19365 0.19579 0.19957 0.20788 0.20903 0.22025 0.22369 0.22514 0.23765 0.24936 0.25315 0.25427 0.25998 0.26115 0.26216 0.26881 0.27659 0.28062 0.28244 0.28474 0.28712 0.29672 0.29999 0.30380 0.31886 0.34056 0.37154 0.38409 0.41289 0.43267 0.45066 0.45767 0.46958 0.48955 0.49660 0.50522 0.51171 0.51304 0.52451 0.52659 0.53763 0.54765 0.55377 0.55722 0.56810 0.57779 0.58218 0.58976 0.60362 0.60539 0.61535 0.61935 0.63394 0.64573 0.66631 0.68111 0.68997 0.69539 0.70019 0.70691 0.72250 0.72990 0.73436 0.74620 0.75187 0.77838 0.78851 0.80422 0.80989 0.82266 0.82657 0.83841 0.84482 0.85744 0.86523 0.86873 0.87696 0.87987 0.88618 0.90159 0.90967 0.91250 0.92125 0.92905 0.93286 0.94022 0.94471 0.94908 0.96003 0.96091 0.97909 0.99310 0.99856 1.00805 1.01102 1.01811 1.02134 1.02479 1.03708 1.04228 1.05105 1.05384 1.05992 1.07432 1.08195 1.09345 1.10153 1.10368 1.11587 1.12263 1.12776 1.13398 1.13639 1.14855 1.15569 1.16253 1.17865 1.19076 1.19283 1.20199 1.22114 1.23096 1.23297 1.24052 1.25908 1.27480 1.29072 1.29184 1.29756 1.31279 1.33660 1.34252 1.34506 1.35600 1.36064 1.37633 1.40725 1.42271 1.43627 1.44782 1.45685 1.47312 1.49129 1.49365 1.50006 1.51154 1.51802 1.53156 1.54140 1.56021 1.57344 1.57516 1.58070 1.59629 1.59758 1.62858 1.65576 1.66600 1.67762 1.71485 1.72085 1.73557 1.73963 1.77411 1.80893 1.82544 1.83423 1.85694 1.92512 1.94514 1.96953 2.01002 2.08043 2.09065 2.09689 2.10178 2.17128 2.19553 2.20857 2.22444 2.25050 2.28034 2.32040 2.32859 2.34983 2.37934 2.70138 2.71360 2.72239 2.73102 2.74036 2.75008 2.75918 2.77071 2.78308 2.82574 2.83873 2.85072 2.85838 2.87832 2.90816 2.96878 3.00144 3.01392 3.09730 3.10974 3.12506 3.14272 3.17347 3.17676 3.18373 3.19013 3.21872 3.23227 3.24027 3.25209 3.27125 3.29478 3.31014 3.32252 3.32868 3.33277 3.35533 3.37530 3.37785 3.38803 3.39545 3.41396 3.41785 3.42558 3.44121 3.44509 3.46756 3.47454 3.47818 3.48546 3.49251 3.50215 3.50546 3.50774 3.51090 3.52800 3.55136 3.56589 3.57038 3.58051 3.60195 3.63083 3.66097 3.77946 3.81439 3.82472 3.83149 3.84763 3.85635 3.89967 3.91933 3.98067 4.00314 4.02481 4.03083 4.03738 4.04519 4.07554 4.12253 4.13112 4.15531 4.16726 4.18085 4.18400 4.19749 4.20671 4.21926 4.23748 4.25868 4.27956 4.31669 4.32844 4.34255 4.36408 4.37867 4.38050 4.39374 4.41214 4.43305 4.63063 4.63907 4.64858 4.65108 4.66289 4.66448 4.73691 4.75395 4.78078 4.81908 4.84452 4.85140 4.86474 4.88643 4.88947 4.90484 4.91685 4.92917 5.01372 5.02119 5.03623 5.05455 5.06161 5.06940 5.14231 5.14739 5.15339 5.15489 5.17620 5.20207 5.21202 5.21967 5.23475 5.25464 5.25851 5.26811 5.27670 5.28756 5.29801 5.30059 5.32155 5.32615 5.34102 5.34358 5.35013 5.35756 5.36726 5.37873 5.38573 5.39617 5.40141 5.40968 5.42292 5.44030 5.44340 5.44867 5.46453 5.46936 5.47445 5.48482 5.54896 5.55485 5.56165 5.57391 5.57781 5.58452 5.58832 5.59288 5.59683 5.60489 5.61259 5.62134 5.65858 5.66192 5.67554 5.70176 5.72108 5.73247 5.74700 5.76205 5.77471 5.79223 5.79763 5.82255 5.84520 5.87797 5.89568 5.92028 5.95275 5.95819 6.93563 6.93974 6.95068 6.96904 6.97393 6.98310 6.99375 7.00162 7.01244 7.01691 7.03435 7.04591 7.05726 7.07219 7.09182 7.11929 7.13171 7.17128 14.36250 14.36373 14.36524 14.37673 14.38009 14.38287 14.38754 14.38906 14.39140 14.39760 14.40217 14.40716 14.40886 14.41749 14.42935 14.43655 14.44042 14.44778 14.44954 14.46710 14.46774 14.48123 14.49077 14.49822 14.50764 14.51708 14.52531 14.66558 14.66922 14.68212 14.68431 14.68795 14.69069 14.70423 14.70597 14.71347 15.05498 15.05870 15.06182 15.07011 15.07182 15.07439 15.07619 15.07873 15.08595 50.00157 50.01579 50.02717 50.03009 50.04276 50.05301 50.07288 50.08740 50.09848 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 -0.886033 0.480011 0.415838 0.291382 0.450109 0.474764 -0.876056 0.454960 -0.783060 0.308797 0.424994 0.492769 -0.746603 0.310606 -0.745860 0.449029 -0.806018 0.306262 -0.768891 0.465828 0.312074 -0.878708 0.439977 0.425259 -0.747327 0.289302 0.446595 -0.00000 0.9499 4.7555 0.8396 4.9216 -56.7967 -68.5045 -52.5780 9.9492 2.4666 11.3550 2.4964 -9.2114 6.7150 9.9492 2.4666 11.3550 44.0790 55.5723 -27.5337 -4.5260 40.4501 33.1753 -7.0324 0.2955 20.3306 -8.3854 -1628.5057 -843.2542 -540.4486 65.9188 38.9855 114.1778 21.2302 54.8129 87.5041 -347.0820 -226.9465 -237.2698 38.7180 -36.7276 -7.6278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3508852 RMSD=7.629e-09 Dipole=-0.9518659,-0.0699466,-1.6847254 Quadrupole=9.411129,-2.0316311,-7.3794979,-2.9246177,4.0023195,-8.2966902 PG=C01 [X(H18O9)] 0 0.487628178 -1.1563377846 -1.9998322377 0 0.3184349819 -0.20993399 -2.2010321982 0 -0.3179371696 -1.4798274621 -1.5495060243 0 -0.0128042121 -2.5546393948 2.3091404561 0 -1.015941901 -2.573939648 0.302494753 0 -0.5115123472 1.8709603946 -1.8758105786 0 0.9397066934 0.5241335917 1.953288258 0 1.0617608349 1.401046806 1.5329716535 0 -1.4103395998 2.3902527901 -0.433095924 0 -2.1843488902 2.9652093302 -0.4634617183 0 1.3995554612 -0.104635723 1.3621861994 0 -1.6462917488 1.6144551057 0.1363690636 0 -1.5779447698 -2.1155771823 -0.3646711194 0 -2.301006547 -2.7188659032 -0.5749323406 0 0.2247071841 -3.0255724898 1.5001658917 0 0.9530592379 -2.4952082267 1.1083599939 0 0.0960860668 1.5302989939 -2.5681170304 0 -0.3854130246 1.6259042595 -3.3989233211 0 2.0305266464 -1.3779831106 0.2146848121 0 1.5699981933 -1.275558587 -0.6560527879 0 2.9528427319 -1.5854230999 0.0228690339 0 -1.7261317727 0.2378278085 1.1738057593 0 -0.7989916335 0.2649058622 1.5013879325 0 -1.7705535298 -0.5644431762 0.6168323906 0 1.0527669541 3.0249678637 0.6679954254 0 1.6848449635 2.9687326129 -0.0594384441 0 0.1748288695 2.9118006689 0.2446803558