Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF149 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:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8065;-.6734,-2.5485,-1.4386;-1.8238,1.4292,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211505/Gau-6414.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211505/" 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 CONF149 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 12 13 13 15 17 17 19 19 20 22 22 23 25 25 2 3 14 22 9 15 7 13 9 17 8 11 16 19 10 12 15 14 27 16 18 21 20 21 22 23 24 25 26 27 0.9729 0.9762 1.8025 1.8901 1.8107 0.9634 1.8397 0.9757 1.7508 0.9812 0.9961 0.9621 1.7368 1.652 0.9625 0.9908 1.6831 0.9819 1.7356 0.9832 0.9624 1.7791 0.9784 0.9818 1.7878 0.9877 0.9622 1.7158 0.962 0.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 5 5 8 8 11 3 3 3 6 6 10 5 5 14 4 4 12 6 6 18 8 8 20 2 2 2 20 20 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 14 8 11 16 11 16 16 6 10 12 10 12 12 14 27 27 12 16 16 18 21 21 20 21 21 20 23 24 23 24 24 26 27 27 104.6962 94.6192 103.2493 109.0647 122.372 85.6471 106.4643 113.6612 118.6568 109.2869 116.308 100.4924 116.3321 106.693 105.9707 103.6528 97.9336 96.5399 101.8022 103.8073 99.635 104.4902 99.0823 104.569 102.5489 104.1176 104.7108 100.4923 96.606 122.44 107.1082 120.8516 106.0681 105.3031 95.566 104.4773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 9 7 9 1 7 19 17 22 13 1 1 7 9 7 9 1 7 19 17 22 13 2 3 5 6 8 12 14 16 20 21 23 27 2 3 5 6 8 12 14 16 20 21 23 27 22 9 13 17 19 15 13 15 22 19 25 25 22 9 13 17 19 15 13 15 22 19 25 25 5 5 2 7 1 8 4 1 4 1 1 2 5 5 2 7 1 8 4 1 4 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.1825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0393 170.8518 173.9154 176.6682 174.1767 184.8486 170.8521 171.7574 176.639 171.4038 171.1548 182.4318 181.2106 177.7247 182.8566 179.6475 176.8319 171.3608 181.6292 179.384 178.1924 175.6542 184.1833 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 14 14 14 2 2 3 3 3 3 3 14 14 14 8 8 11 11 16 16 5 5 8 8 11 11 5 5 11 11 16 16 3 3 6 6 10 10 3 3 10 10 12 12 5 5 14 14 6 6 18 18 8 8 8 21 21 21 2 2 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 10 12 6 10 12 5 27 5 27 20 23 24 20 23 24 14 27 14 27 14 27 4 12 4 12 4 12 20 21 20 21 20 21 4 16 4 16 4 16 18 21 18 21 18 21 23 26 23 26 8 20 8 20 2 23 24 2 23 24 26 27 26 27 26 27 -3.0932 -138.3208 108.1076 -100.4572 124.3152 10.7436 -68.2997 30.0468 37.1482 135.4947 -26.4164 -134.2316 113.2417 76.0742 -31.741 -144.2676 48.7023 -49.0075 173.8162 76.1064 -64.4466 -162.1564 -19.3123 83.8356 -127.047 -23.8992 104.568 -152.2842 5.8322 -102.6447 -128.0644 123.4586 98.3664 -10.1105 41.9965 -63.7788 154.409 48.6336 -79.3969 174.8277 149.5541 42.9501 -75.7267 177.6693 42.8929 -63.7111 69.7924 -35.9461 -34.4257 -140.1642 41.4007 -64.9776 -65.9028 -172.2811 -55.5725 43.7096 166.3575 51.1193 150.4014 -86.9507 137.9257 32.1666 36.6698 -69.0894 -96.1896 158.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 607.4718787224 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= 2.04D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00224 0.00279 0.00291 0.00319 0.00390 0.00419 0.00493 0.00537 0.00599 0.00705 0.00816 0.00871 0.00940 0.01273 0.01617 0.01732 0.02888 0.03061 0.03679 0.03751 0.03920 0.04029 0.04129 0.04227 0.04488 0.04494 0.04663 0.04738 0.04854 0.04998 0.05086 0.05234 0.05413 0.05550 0.05642 0.05704 0.05885 0.06088 0.06206 0.06409 0.06476 0.06621 0.06784 0.06937 0.07071 0.07106 0.07272 0.07331 0.07540 0.07837 0.08073 0.08331 0.08736 0.09228 0.10120 0.10607 0.42294 0.44504 0.45417 0.47589 0.48000 0.48588 0.48688 0.49158 0.49453 0.49943 0.51401 0.52325 0.54811 0.54960 0.55005 0.55031 0.55058 0.63932 -9.30405086e-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 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.84635 1.85006 3.44358 3.51497 3.44335 1.82418 3.47287 1.84880 3.34565 1.85830 1.87530 1.82315 3.33688 3.23458 1.82400 1.86825 3.28643 1.85737 3.36657 1.85906 1.82366 3.41029 1.85145 1.85529 3.41877 1.86332 1.82342 3.34257 1.82385 1.86450 1.84532 1.65742 1.81079 1.83941 2.17334 1.49466 1.86052 1.95433 2.11228 1.83352 2.05700 1.79833 2.04504 1.85027 1.85439 1.81256 1.73497 1.69099 1.88211 1.83204 1.78208 1.83485 1.72616 1.91492 1.84666 1.85362 1.83597 1.61847 1.74719 2.18948 1.86872 2.13109 1.85840 1.92987 1.66663 1.83636 2.92772 3.04826 2.97793 3.03464 3.05562 3.00436 3.22009 3.03743 3.04384 3.09051 2.95484 2.97703 3.24936 3.09873 3.13125 3.24487 3.15342 3.13510 3.00854 3.10268 3.09845 3.10772 3.04008 3.15974 -0.06596 -2.40713 1.85950 -1.78311 2.15891 0.14235 -1.22600 0.52048 0.63755 2.38403 -0.46391 -2.33896 1.90938 1.33761 -0.53744 -2.57229 0.81081 -0.90347 2.94875 1.23447 -1.13511 -2.84940 -0.58089 1.35935 -2.40410 -0.46386 1.65800 -2.68495 0.14195 -1.78910 -2.20346 2.14868 1.71338 -0.21767 0.98918 -0.92094 2.87787 0.96775 -1.20087 -3.11099 2.70420 0.74488 -1.26300 3.06086 0.82773 -1.13159 1.28332 -0.66448 -0.54371 -2.49151 0.74033 -1.19577 -1.16611 -3.10222 -1.04347 0.71744 2.86862 0.89236 2.65326 -1.47874 2.39809 0.53157 0.76351 -1.10301 -1.59201 2.82465 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00011 -0.00058 -0.00043 -0.00002 -0.00030 -0.00000 -0.00032 -0.00001 -0.00005 -0.00002 -0.00051 0.00014 -0.00002 -0.00002 -0.00015 -0.00002 0.00026 0.00001 -0.00002 -0.00025 -0.00003 -0.00001 -0.00019 -0.00003 -0.00002 -0.00001 -0.00003 -0.00006 0.00006 -0.00013 0.00000 0.00006 0.00000 -0.00020 -0.00003 0.00028 -0.00008 0.00001 -0.00004 0.00008 -0.00001 0.00003 -0.00005 -0.00001 -0.00004 0.00030 0.00004 -0.00005 -0.00030 -0.00004 -0.00001 -0.00023 -0.00017 -0.00035 0.00006 0.00000 0.00009 0.00004 0.00026 -0.00025 -0.00003 -0.00014 0.00013 -0.00004 0.00042 -0.00018 0.00011 0.00001 0.00005 0.00007 0.00010 0.00002 -0.00007 0.00016 -0.00004 -0.00026 0.00005 -0.00005 0.00005 -0.00015 0.00005 -0.00016 -0.00039 0.00023 -0.00008 -0.00001 -0.00027 0.00015 -0.00039 -0.00040 -0.00035 -0.00022 -0.00023 -0.00018 0.00012 0.00010 0.00010 0.00008 0.00019 -0.00010 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0.00015 0.00004 0.00021 -0.00025 0.00001 -0.00007 -0.00070 -0.00044 -0.00052 -0.00069 -0.00057 -0.00062 -0.00049 -0.00031 -0.00019 1.84634 1.85005 3.44356 3.51465 3.44298 1.82417 3.47289 1.84879 3.34525 1.85830 1.87529 1.82314 3.33642 3.23462 1.82399 1.86824 3.28621 1.85735 3.36662 1.85908 1.82365 3.41001 1.85143 1.85529 3.41855 1.86331 1.82342 3.34250 1.82384 1.86447 1.84541 1.65731 1.81071 1.83934 2.17340 1.49457 1.86046 1.95460 2.11221 1.83336 2.05699 1.79850 2.04506 1.85035 1.85432 1.81256 1.73500 1.69119 1.88231 1.83193 1.78198 1.83481 1.72620 1.91473 1.84656 1.85327 1.83604 1.61830 1.74749 2.18964 1.86896 2.13073 1.85838 1.92983 1.66665 1.83624 2.92794 3.04830 2.97798 3.03479 3.05576 3.00404 3.21990 3.03742 3.04355 3.09064 2.95494 2.97678 3.24999 3.09902 3.13127 3.24468 3.15362 3.13486 3.00830 3.10308 3.09826 3.10777 3.04010 3.16012 -0.06633 -2.40729 1.85923 -1.78332 2.15890 0.14224 -1.22560 0.52094 0.63798 2.38453 -0.46327 -2.33859 1.90958 1.33813 -0.53718 -2.57220 0.81088 -0.90363 2.94871 1.23420 -1.13530 -2.84981 -0.58077 1.35961 -2.40383 -0.46345 1.65802 -2.68479 0.14199 -1.78899 -2.20347 2.14874 1.71338 -0.21760 0.98861 -0.92134 2.87714 0.96719 -1.20146 -3.11142 2.70396 0.74480 -1.26338 3.06065 0.82730 -1.13186 1.28333 -0.66432 -0.54371 -2.49137 0.74031 -1.19563 -1.16607 -3.10200 -1.04371 0.71746 2.86856 0.89165 2.65282 -1.47926 2.39740 0.53100 0.76290 -1.10350 -1.59232 2.82447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001227 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.533078e-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 12 13 13 15 17 17 19 19 20 22 22 23 25 25 2 3 14 22 9 15 7 13 9 17 8 11 16 19 10 12 15 14 27 16 18 21 20 21 22 23 24 25 26 27 0.977 0.979 1.8223 1.86 1.8221 0.9653 1.8378 0.9783 1.7704 0.9834 0.9924 0.9648 1.7658 1.7117 0.9652 0.9886 1.7391 0.9829 1.7815 0.9838 0.965 1.8046 0.9797 0.9818 1.8091 0.986 0.9649 1.7688 0.9651 0.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 5 8 8 11 3 3 3 6 6 10 5 5 14 4 4 12 6 6 18 8 8 20 2 2 2 20 20 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 14 8 11 16 11 16 16 6 10 12 10 12 12 14 27 27 12 16 16 18 21 21 20 21 21 20 23 24 23 24 24 26 27 27 105.7291 94.9634 103.7507 105.3905 124.5233 85.6377 106.6001 111.9751 121.0245 105.0528 117.8574 103.0364 117.1723 106.0127 106.2488 103.852 99.4066 96.8866 107.837 104.968 102.1058 105.1289 98.9017 109.7166 105.8059 106.2044 105.1932 92.7317 100.1066 125.448 107.0697 122.1023 106.4783 110.5732 95.4907 105.2158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 7 9 7 9 1 7 19 17 22 13 1 1 7 9 7 9 1 7 19 17 22 2 3 5 6 8 12 14 16 20 21 23 27 2 3 5 6 8 12 14 16 20 21 23 22 9 13 17 19 15 13 15 22 19 25 25 22 9 13 17 19 15 13 15 22 19 25 5 5 2 7 1 8 4 1 4 1 1 2 5 5 2 7 1 8 4 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6523 170.6226 173.8718 175.074 172.1369 184.4974 174.0317 174.399 177.073 169.2999 170.5712 186.1747 177.5439 179.4074 185.9173 180.6779 179.6279 172.3767 177.7703 177.528 178.0594 174.1837 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 2 2 2 14 14 14 2 2 3 3 3 3 3 14 14 14 8 8 11 11 16 16 5 5 8 8 11 11 5 5 11 11 16 16 3 3 6 6 10 10 3 3 10 10 12 12 5 5 14 14 6 6 18 18 8 8 8 21 21 21 2 2 20 20 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 6 10 12 6 10 12 5 27 5 27 20 23 24 20 23 24 14 27 14 27 14 27 4 12 4 12 4 12 20 21 20 21 20 21 4 16 4 16 4 16 18 21 18 21 18 21 23 26 23 26 8 20 8 20 2 23 24 2 23 24 26 27 26 27 26 -3.7794 -137.9181 106.5416 -102.1649 123.6964 8.1562 -70.2449 29.8213 36.529 136.5951 -26.58 -134.0123 109.3991 76.6393 -30.793 -147.3816 46.456 -51.7652 168.9511 70.7299 -65.0372 -163.2584 -33.2827 77.8848 -137.7446 -26.5771 94.9963 -153.8362 8.1333 -102.5077 -126.2487 123.1103 98.1692 -12.4718 56.6756 -52.7662 164.8899 55.4481 -68.8046 -178.2464 154.9393 42.6782 -72.3645 175.3745 47.4256 -64.8355 73.5289 -38.0718 -31.1523 -142.753 42.4178 -68.5129 -66.8132 -177.7439 -59.7862 41.1064 164.3599 51.1282 152.0208 -84.7257 137.4006 30.4569 43.7461 -63.1976 -91.2155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257700992 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:-.2695,1.3557,1.7196;.6459,1.08,1.5392;-.5979,1.6978,.8663;-3.1532,-.0776,-.3397;-1.0038,-1.5236,.8077;.0997,2.0663,-1.9293;-.6679,-1.696,-.9929;.2097,-1.2738,-1.202;-1.2066,2.1803,-.7692;-1.7422,2.9792,-.8064;-.6734,-2.5485,-1.4386;-1.8238,1.4293,-.9608;-1.1198,-1.2857,1.7469;-.9201,-.3246,1.7688;-2.7414,.0392,-1.2027;-2.0232,-.6323,-1.2128;.8574,1.9019,-2.5305;.4514,1.6809,-3.3747;1.6539,-.518,-1.4705;1.9467,-.2911,-.565;1.4032,.3411,-1.8741;2.2311,.1271,1.1498;2.0156,-.6751,1.6842;3.097,.4215,1.4488;1.3691,-2.0045,2.5551;1.5982,-2.7826,2.0378;.427,-1.8222,2.3227; 0.000000 0.972937 0.000000 0.976198 1.543203 0.000000 3.822425 4.393648 3.337173 0.000000 3.108235 3.167916 3.247452 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2.432321 3.507563 1.736849 2.323220 2.962222 3.645177 2.354748 2.086501 3.162726 3.194039 0.983247 0.000000 4.430832 4.157319 3.701104 4.980320 5.132496 0.981161 4.199526 3.502811 2.727616 3.300090 4.831405 3.142593 5.689144 5.157634 4.264270 4.056719 0.000000 5.155360 4.954359 4.368942 5.029617 5.466192 1.536734 4.281281 3.675486 3.128412 3.618443 4.785598 3.326607 6.123701 5.688467 4.196012 4.018534 0.962450 0.000000 4.169822 3.553631 3.929548 4.957962 3.642123 3.050441 2.646989 1.652001 3.994468 4.919856 3.088745 4.018205 4.316742 4.141985 4.438553 3.687947 2.759428 3.147601 0.000000 3.583690 2.828344 3.532574 5.109350 3.479782 3.290936 2.998810 2.094913 4.011620 4.935654 3.567081 4.163241 3.967004 3.696751 4.742740 4.036888 3.139969 3.744229 0.978370 0.000000 4.091787 3.573600 3.654492 4.826104 4.057516 2.163058 3.035779 2.117586 3.378621 4.241826 3.584982 3.525864 4.703594 4.371729 4.209479 3.622935 1.779062 2.225487 0.981769 1.552067 0.000000 2.843818 1.890098 3.248166 5.590341 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0.5830319 0.5111796 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= 2.18D-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 -1.09306999e+00 4.66361369e-02 -1.19352770e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.001351329 0.000255228 0.003047984 0.003518490 -0.001299418 -0.000508851 -0.001163759 0.001644654 -0.002716774 -0.002364930 -0.000365495 0.002022649 -0.000193667 -0.000421015 -0.002934453 -0.002143004 0.000563475 0.001925832 -0.001343246 0.000645796 0.001155096 0.000100133 -0.000746261 -0.000067880 0.002057600 -0.000170750 0.000805949 -0.001217435 0.002671757 -0.000072415 -0.000203836 -0.002480395 -0.001213138 -0.000522416 0.000058090 -0.000362905 -0.001535980 -0.000741509 0.002124195 -0.000029729 0.001358323 0.000185584 -0.001304348 0.000336425 -0.001586999 0.001843915 -0.001630457 -0.000031873 0.002717214 0.000123781 -0.000060866 -0.000636316 -0.000193072 -0.003077938 0.001173440 -0.000995518 -0.001694427 0.000775470 0.000780596 0.002256663 0.000193213 0.001217614 -0.000613285 -0.001764979 0.001175764 -0.001031861 0.000142807 -0.000424559 0.000901993 0.002552267 0.001173356 0.000568900 0.000651623 0.000595879 0.002269453 0.001437636 -0.003335438 -0.001151520 -0.001388835 0.000203149 -0.000139111 0.003518490 0.001480861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327538722930 -688.327539247453 -0.000000524523 -688.327539233166 0.000000014287 -688.327539262061 -0.000000028896 -688.327539262128 -0.000000000067 -688.327539262164 -0.000000000036 -688.327539262 6 6.859628532750e+02 -2.828823700173e+03 8.539099236136e+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) PT9351.600S Sat Oct 1 14:18:00 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 -0.756123 0.358404 0.397413 0.308545 0.393066 0.424496 -0.767812 0.406131 -0.783728 0.338506 0.340763 0.449828 -0.771069 0.381303 -0.715501 0.411067 -0.742528 0.312493 -0.762918 0.379767 0.406550 -0.765232 0.425811 0.342396 -0.726593 0.311913 0.403052 -0.00000 -19.13019 -19.12890 -19.12763 -19.12529 -19.12344 -19.12257 -19.11233 -19.11192 -19.11186 -1.02828 -1.02276 -1.01840 -1.01297 -1.00911 -1.00561 -0.99963 -0.99250 -0.98921 -0.54484 -0.54228 -0.53770 -0.53131 -0.53118 -0.52858 -0.52450 -0.52263 -0.51835 -0.43707 -0.43005 -0.42686 -0.40425 -0.40124 -0.39084 -0.38706 -0.38264 -0.36697 -0.33079 -0.32813 -0.32757 -0.32493 -0.32365 -0.32237 -0.31619 -0.31497 -0.31175 0.00353 0.03486 0.04548 0.05525 0.07050 0.08080 0.08489 0.10380 0.10946 0.11735 0.12758 0.13371 0.13916 0.14085 0.14480 0.15294 0.15526 0.16589 0.17049 0.17754 0.18359 0.19744 0.19968 0.20223 0.21061 0.21589 0.21943 0.22377 0.23055 0.23679 0.24743 0.25726 0.26103 0.26447 0.27395 0.27511 0.27827 0.27993 0.28501 0.28547 0.28793 0.29732 0.30402 0.30739 0.32475 0.33359 0.36969 0.39482 0.40931 0.45137 0.45314 0.45997 0.47289 0.49986 0.50927 0.51728 0.53484 0.54306 0.55955 0.56253 0.57195 0.57414 0.58609 0.59276 0.60576 0.61600 0.62806 0.64224 0.65757 0.66267 0.66992 0.69971 0.93955 0.94691 0.95485 0.96657 0.97340 0.97965 0.99599 1.00217 1.01139 1.02220 1.03777 1.04746 1.05202 1.05288 1.06436 1.07022 1.08294 1.08974 1.09331 1.09487 1.09886 1.10075 1.10850 1.11818 1.13503 1.14766 1.16228 1.21812 1.23600 1.24502 1.26548 1.27490 1.29036 1.29542 1.30172 1.31255 1.33422 1.34002 1.34975 1.36053 1.37260 1.38038 1.39222 1.39623 1.41218 1.42634 1.44851 1.45433 1.47098 1.47654 1.49150 1.51612 1.55085 1.55955 1.58798 1.59346 1.60530 1.61798 1.62390 1.65222 1.66275 1.68006 1.69349 1.72095 1.73638 1.75000 1.75857 1.78174 1.78865 1.81954 1.83722 1.84600 2.01763 2.02385 2.03490 2.04945 2.05587 2.06649 2.21185 2.21611 2.27833 2.30739 2.31719 2.33405 2.34798 2.37399 2.38803 2.40200 2.42253 2.47262 2.54681 2.55408 2.58445 2.60318 2.61173 2.62427 2.69685 2.70176 2.71072 2.71609 2.73287 2.73921 2.76541 2.77193 2.80228 2.81464 2.85175 2.87610 3.06544 3.07059 3.07516 3.08644 3.09150 3.10196 3.11493 3.11852 3.12184 3.13641 3.13755 3.14897 3.16620 3.16848 3.17574 3.18146 3.19411 3.20774 3.28797 3.30211 3.31172 3.31728 3.31803 3.32857 3.34031 3.35311 3.37394 3.68509 3.69622 3.69944 3.70927 3.71946 3.72609 3.73742 3.75716 3.77860 3.89979 3.90521 3.91224 3.91700 3.92878 3.93384 3.93783 3.95165 3.96002 5.00394 5.00690 5.00885 5.02216 5.02835 5.03805 5.05653 5.06311 5.07432 5.34893 5.37793 5.39713 5.41323 5.43652 5.45146 5.46222 5.48719 5.52342 5.65122 5.65679 5.66310 5.67281 5.67543 5.67874 5.71510 5.74585 5.77476 49.87740 49.88227 49.89083 49.91393 49.92467 49.92969 49.93710 49.95301 49.97716 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 -0.769219 0.371654 0.394253 0.311680 0.385794 0.416117 -0.746387 0.392642 -0.760989 0.339020 0.343743 0.437741 -0.763194 0.376526 -0.723845 0.407731 -0.741243 0.315397 -0.774347 0.387947 0.406300 -0.755062 0.410897 0.348095 -0.726592 0.315469 0.399873 -0.00000 -1.17180624e+00 -1.56748113e-01 -1.27309147e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9784 -0.3984 -3.2359 4.4160 -55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956 4.4073 -4.1745 -0.2327 11.1248 -14.0557 6.7956 -56.4677 -4.2889 -35.9930 18.6373 33.9820 -14.1128 -18.1070 -20.1811 7.7347 26.7965 -1472.3913 -832.8293 -577.4371 6.4851 -150.4539 156.1760 35.3893 -67.9726 60.6828 -410.4825 -248.5815 -236.0240 -27.4991 -6.3134 -6.7766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3275393 5.855E-9 1.199E-5 4.3054007,7.8618892,-12.1672899,-5.8122319,8.0225586,1.0011101 C01 [X(H18O9)] -0.376982 -0.3737077 -1.6542941 0.000017173 0.000011026 -0.000007876 -0.000018230 0.000008587 -0.000002709 -0.000011772 -0.000003730 0.000006267 0.000001731 -0.000025467 0.000003409 -0.000000874 0.000002137 0.000012792 -0.000018280 0.000010498 0.000012796 -0.000005652 0.000015807 -0.000009813 0.000010695 -0.000006859 0.000000684 0.000013544 -0.000021298 -0.000007071 -0.000011149 -0.000004259 0.000000696 0.000006018 0.000000421 -0.000007532 -0.000017444 0.000011379 -0.000007988 0.000019175 -0.000002012 -0.000009538 -0.000004392 -0.000018066 0.000002988 0.000011268 0.000025689 -0.000001880 -0.000003114 -0.000034749 -0.000000059 0.000001626 0.000004710 0.000008531 -0.000002349 -0.000004707 0.000001874 0.000009268 0.000012480 0.000007716 0.000018257 0.000006408 0.000002139 -0.000009468 -0.000000196 -0.000008426 -0.000034287 0.000003540 0.000012781 0.000014481 -0.000000709 0.000005617 0.000008277 -0.000000443 -0.000012227 0.000026213 0.000011661 0.000015985 -0.000004654 -0.000002459 -0.000010630 -0.000016060 0.000000610 -0.000008523 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:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF149 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:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; Optimization 9Agua-solo CONF149 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/CONF149/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 12 13 13 15 17 17 19 19 20 22 22 23 25 25 2 3 14 22 9 15 7 13 9 17 8 11 16 19 10 12 15 14 27 16 18 21 20 21 22 23 24 25 26 27 0.977 0.979 1.8223 1.86 1.8221 0.9653 1.8378 0.9783 1.7704 0.9834 0.9924 0.9648 1.7658 1.7117 0.9652 0.9886 1.7391 0.9829 1.7815 0.9838 0.965 1.8046 0.9797 0.9818 1.8091 0.986 0.9649 1.7688 0.9651 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 5 5 8 8 11 3 3 3 6 6 10 5 5 14 4 4 12 6 6 18 8 8 20 2 2 2 20 20 23 23 23 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 14 8 11 16 11 16 16 6 10 12 10 12 12 14 27 27 12 16 16 18 21 21 20 21 21 20 23 24 23 24 24 26 27 27 105.7291 94.9634 103.7507 105.3905 124.5233 85.6377 106.6001 111.9751 121.0245 105.0528 117.8574 103.0364 117.1723 106.0127 106.2488 103.852 99.4066 96.8866 107.837 104.968 102.1058 105.1289 98.9017 109.7166 105.8059 106.2044 105.1932 92.7317 100.1066 125.448 107.0697 122.1023 106.4783 110.5732 95.4907 105.2158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 9 7 9 1 7 19 17 22 13 1 1 7 9 7 9 1 7 19 17 22 13 2 3 5 6 8 12 14 16 20 21 23 27 2 3 5 6 8 12 14 16 20 21 23 27 22 9 13 17 19 15 13 15 22 19 25 25 22 9 13 17 19 15 13 15 22 19 25 25 5 5 2 7 1 8 4 1 4 1 1 2 5 5 2 7 1 8 4 1 4 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6523 170.6226 173.8718 175.074 172.1369 184.4974 174.0317 174.399 177.073 169.2999 170.5712 186.1747 177.5439 179.4074 185.9173 180.6779 179.6279 172.3767 177.7703 177.528 178.0594 174.1837 181.0396 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 14 14 14 2 2 3 3 3 3 3 14 14 14 8 8 11 11 16 16 5 5 8 8 11 11 5 5 11 11 16 16 3 3 6 6 10 10 3 3 10 10 12 12 5 5 14 14 6 6 18 18 8 8 8 21 21 21 2 2 20 20 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 10 12 6 10 12 5 27 5 27 20 23 24 20 23 24 14 27 14 27 14 27 4 12 4 12 4 12 20 21 20 21 20 21 4 16 4 16 4 16 18 21 18 21 18 21 23 26 23 26 8 20 8 20 2 23 24 2 23 24 26 27 26 27 26 27 -3.7794 -137.9181 106.5416 -102.1649 123.6964 8.1562 -70.2449 29.8213 36.529 136.5951 -26.58 -134.0123 109.3991 76.6393 -30.793 -147.3816 46.456 -51.7652 168.9511 70.7299 -65.0372 -163.2584 -33.2827 77.8848 -137.7446 -26.5771 94.9963 -153.8362 8.1333 -102.5077 -126.2487 123.1103 98.1692 -12.4718 56.6756 -52.7662 164.8899 55.4481 -68.8046 -178.2464 154.9393 42.6782 -72.3645 175.3745 47.4256 -64.8355 73.5289 -38.0718 -31.1523 -142.753 42.4178 -68.5129 -66.8132 -177.7439 -59.7862 41.1064 164.3599 51.1282 152.0208 -84.7257 137.4006 30.4569 43.7461 -63.1976 -91.2155 161.8408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00065 0.00080 0.00092 0.00118 0.00128 0.00159 0.00235 0.00255 0.00302 0.00307 0.00327 0.00374 0.00388 0.00459 0.00503 0.00571 0.00597 0.00611 0.00670 0.00732 0.00837 0.00843 0.00883 0.00982 0.01013 0.01070 0.01105 0.01129 0.01161 0.01234 0.01243 0.01283 0.01306 0.01357 0.01377 0.01440 0.01475 0.01538 0.01559 0.01572 0.01651 0.01702 0.01786 0.01860 0.01999 0.02047 0.02168 0.04222 0.04374 0.04381 0.04545 0.05196 0.05246 0.05420 0.05639 0.06306 0.36562 0.39078 0.40043 0.42698 0.43298 0.43981 0.44359 0.44465 0.44762 0.45446 0.46145 0.47458 0.52594 0.52629 0.52673 0.52689 0.52735 0.52780 Angle between quadratic step and forces= 52.52 degrees. 1 2 3 0.00152752 0.00000243 0.00000000 0.00000286 0.00000122 0.00000122 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 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.84635 1.85006 3.44358 3.51497 3.44335 1.82418 3.47287 1.84880 3.34565 1.85830 1.87530 1.82315 3.33688 3.23458 1.82400 1.86825 3.28643 1.85737 3.36657 1.85906 1.82366 3.41029 1.85145 1.85529 3.41877 1.86332 1.82342 3.34257 1.82385 1.86450 1.84532 1.65742 1.81079 1.83941 2.17334 1.49466 1.86052 1.95433 2.11228 1.83352 2.05700 1.79833 2.04504 1.85027 1.85439 1.81256 1.73497 1.69099 1.88211 1.83204 1.78208 1.83485 1.72616 1.91492 1.84666 1.85362 1.83597 1.61847 1.74719 2.18948 1.86872 2.13109 1.85840 1.92987 1.66663 1.83636 2.92772 3.04826 2.97793 3.03464 3.05562 3.00436 3.22009 3.03743 3.04384 3.09051 2.95484 2.97703 3.24936 3.09873 3.13125 3.24487 3.15342 3.13510 3.00854 3.10268 3.09845 3.10772 3.04008 3.15974 -0.06596 -2.40713 1.85950 -1.78311 2.15891 0.14235 -1.22600 0.52048 0.63755 2.38403 -0.46391 -2.33896 1.90938 1.33761 -0.53744 -2.57229 0.81081 -0.90347 2.94875 1.23447 -1.13511 -2.84940 -0.58089 1.35935 -2.40410 -0.46386 1.65800 -2.68495 0.14195 -1.78910 -2.20346 2.14868 1.71338 -0.21767 0.98918 -0.92094 2.87787 0.96775 -1.20087 -3.11099 2.70420 0.74488 -1.26300 3.06086 0.82773 -1.13159 1.28332 -0.66448 -0.54371 -2.49151 0.74033 -1.19577 -1.16611 -3.10222 -1.04347 0.71744 2.86862 0.89236 2.65326 -1.47874 2.39809 0.53157 0.76351 -1.10301 -1.59201 2.82465 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00000 0.00092 0.00096 -0.00027 0.00001 0.00109 -0.00006 -0.00106 0.00007 0.00002 0.00001 -0.00076 0.00007 0.00000 0.00001 -0.00039 -0.00007 -0.00095 0.00007 0.00000 -0.00042 0.00009 0.00003 -0.00096 -0.00002 0.00001 0.00029 0.00002 0.00009 0.00025 -0.00055 -0.00105 -0.00080 0.00049 -0.00041 -0.00003 0.00163 -0.00075 -0.00211 0.00021 0.00108 0.00018 0.00093 0.00004 0.00011 0.00060 0.00085 0.00109 -0.00014 0.00034 -0.00001 0.00099 -0.00156 -0.00014 -0.00119 0.00002 -0.00040 0.00206 0.00366 0.00012 -0.00462 0.00001 -0.00029 -0.00083 -0.00025 -0.00057 0.00027 0.00014 0.00029 -0.00018 -0.00091 -0.00026 -0.00052 0.00005 0.00028 -0.00063 0.00045 0.00168 -0.00034 0.00042 -0.00018 0.00019 -0.00003 -0.00005 0.00030 0.00052 0.00001 -0.00020 0.00051 -0.00158 0.00011 -0.00077 -0.00078 0.00091 0.00003 0.00009 0.00092 0.00009 0.00091 0.00209 0.00184 -0.00161 0.00056 0.00031 -0.00314 0.00073 -0.00027 0.00014 -0.00085 -0.00089 -0.00189 -0.00139 -0.00023 -0.00032 0.00084 -0.00147 -0.00031 0.00027 0.00080 0.00017 0.00070 -0.00016 0.00038 -0.00002 -0.00023 -0.00191 -0.00212 -0.00103 -0.00124 -0.00010 0.00114 -0.00173 -0.00048 -0.00085 0.00040 0.00041 0.00105 0.00006 0.00070 -0.00071 -0.00018 -0.00073 -0.00020 -0.00131 0.00074 -0.00264 -0.00270 -0.00065 -0.00402 -0.00173 -0.00097 -0.00173 -0.00097 0.00396 0.00472 -0.00011 -0.00000 0.00092 0.00096 -0.00027 0.00001 0.00109 -0.00006 -0.00106 0.00007 0.00002 0.00001 -0.00076 0.00007 0.00000 0.00001 -0.00039 -0.00007 -0.00095 0.00007 0.00000 -0.00042 0.00009 0.00003 -0.00096 -0.00002 0.00001 0.00029 0.00002 0.00009 0.00025 -0.00055 -0.00105 -0.00080 0.00049 -0.00041 -0.00003 0.00163 -0.00075 -0.00211 0.00021 0.00108 0.00018 0.00093 0.00004 0.00011 0.00060 0.00085 0.00109 -0.00014 0.00034 -0.00001 0.00099 -0.00156 -0.00014 -0.00119 0.00002 -0.00040 0.00206 0.00366 0.00012 -0.00461 -0.00000 -0.00030 -0.00083 -0.00025 -0.00057 0.00027 0.00014 0.00029 -0.00018 -0.00091 -0.00026 -0.00052 0.00005 0.00027 -0.00063 0.00045 0.00168 -0.00034 0.00042 -0.00018 0.00019 -0.00003 -0.00005 0.00030 0.00052 0.00001 -0.00020 0.00051 -0.00158 0.00011 -0.00077 -0.00078 0.00091 0.00003 0.00009 0.00092 0.00009 0.00091 0.00209 0.00185 -0.00162 0.00056 0.00032 -0.00315 0.00073 -0.00027 0.00014 -0.00085 -0.00089 -0.00189 -0.00139 -0.00023 -0.00032 0.00084 -0.00147 -0.00031 0.00027 0.00080 0.00017 0.00070 -0.00016 0.00038 -0.00002 -0.00023 -0.00191 -0.00212 -0.00103 -0.00124 -0.00010 0.00114 -0.00173 -0.00048 -0.00085 0.00040 0.00041 0.00105 0.00006 0.00070 -0.00071 -0.00018 -0.00073 -0.00020 -0.00131 0.00074 -0.00264 -0.00270 -0.00065 -0.00402 -0.00173 -0.00097 -0.00173 -0.00097 0.00396 0.00472 1.84624 1.85006 3.44450 3.51593 3.44308 1.82419 3.47397 1.84874 3.34459 1.85836 1.87532 1.82316 3.33612 3.23465 1.82400 1.86826 3.28604 1.85731 3.36562 1.85912 1.82366 3.40987 1.85154 1.85532 3.41781 1.86330 1.82344 3.34286 1.82387 1.86459 1.84557 1.65688 1.80974 1.83861 2.17383 1.49425 1.86049 1.95596 2.11152 1.83141 2.05721 1.79941 2.04522 1.85120 1.85444 1.81267 1.73557 1.69184 1.88320 1.83190 1.78243 1.83484 1.72715 1.91336 1.84653 1.85242 1.83598 1.61807 1.74925 2.19314 1.86884 2.12647 1.85839 1.92957 1.66580 1.83611 2.92715 3.04852 2.97806 3.03492 3.05544 3.00345 3.21983 3.03691 3.04389 3.09078 2.95421 2.97748 3.25104 3.09838 3.13167 3.24469 3.15361 3.13506 3.00849 3.10298 3.09896 3.10774 3.03988 3.16025 -0.06755 -2.40702 1.85873 -1.78390 2.15982 0.14238 -1.22591 0.52140 0.63764 2.38495 -0.46182 -2.33711 1.90776 1.33816 -0.53712 -2.57544 0.81154 -0.90374 2.94890 1.23362 -1.13601 -2.85128 -0.58228 1.35911 -2.40441 -0.46302 1.65653 -2.68526 0.14222 -1.78830 -2.20328 2.14939 1.71322 -0.21730 0.98916 -0.92117 2.87596 0.96563 -1.20190 -3.11223 2.70410 0.74602 -1.26472 3.06038 0.82689 -1.13119 1.28373 -0.66343 -0.54365 -2.49081 0.73962 -1.19596 -1.16684 -3.10242 -1.04477 0.71818 2.86599 0.88966 2.65262 -1.48277 2.39637 0.53061 0.76179 -1.10397 -1.58805 2.82937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.006416 0.001528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675326e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6377780715 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) -0.0249683841 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977048 0.000000 0.979011 1.559392 0.000000 4.186696 4.759799 3.681231 0.000000 3.143131 3.224211 3.291741 3.066743 0.000000 3.697082 3.649950 2.851369 4.316233 4.690109 0.000000 4.152229 4.051443 3.940026 3.145894 1.837766 4.072712 0.000000 3.936264 3.640946 3.708976 3.771561 2.308724 3.533193 0.992368 0.000000 2.797833 3.221954 1.822142 3.170107 4.078780 1.770441 4.039967 3.851951 0.000000 3.369165 3.917080 2.428064 3.537377 4.888405 2.372103 4.924279 4.794937 0.965218 0.000000 5.087108 4.934702 4.902460 3.759907 2.513534 4.827221 0.964770 1.569274 4.933404 5.801784 0.000000 3.140103 3.610737 2.260597 2.232659 3.598159 2.253333 3.451329 3.475732 0.988633 1.563027 4.301172 0.000000 2.797676 2.993880 3.185695 3.451082 0.978345 5.137434 2.807535 3.173707 4.308648 5.035288 3.478481 3.944461 0.000000 1.822265 2.140878 2.264339 3.427589 1.543907 4.511734 3.102120 3.251688 3.594550 4.292293 3.932839 3.409498 0.982879 0.000000 4.174770 4.612422 3.535993 0.965315 3.159100 3.563480 2.745670 3.225983 2.721792 3.200849 3.372476 1.739103 3.724547 3.622847 0.000000 4.018822 4.284711 3.511371 1.546023 2.449850 3.571131 1.765800 2.326863 3.039376 3.732540 2.409337 2.170227 3.192134 3.231906 0.983770 0.000000 4.341996 4.094662 3.605946 5.080957 5.157545 0.983368 4.312862 3.613751 2.746942 3.335600 4.949839 3.160256 5.679552 5.114817 4.260338 4.121634 0.000000 5.129473 4.946350 4.338127 5.157198 5.575892 1.547149 4.477656 3.863832 3.189548 3.686223 4.993778 3.406096 6.200044 5.725634 4.254321 4.168631 0.965040 0.000000 3.995356 3.385236 3.775579 5.066756 3.590163 3.074991 2.701670 1.711667 3.996235 4.930175 3.160376 4.026321 4.218692 3.997309 4.415265 3.701125 2.785231 3.244958 0.000000 3.414328 2.655839 3.394475 5.299139 3.465991 3.342864 3.096119 2.191635 4.039015 4.962331 3.667895 4.201134 3.892178 3.569874 4.773211 4.090290 3.176333 3.839580 0.979746 0.000000 3.932518 3.427271 3.504507 4.930352 4.026927 2.184714 3.110822 2.198093 3.383300 4.259357 3.670890 3.534503 4.629786 4.253846 4.187516 3.651102 1.804646 2.315845 0.981778 1.558193 0.000000 2.818822 1.860041 3.277776 5.981185 3.757162 4.382130 4.222678 3.557825 4.606002 5.421121 4.882600 4.929488 3.723946 3.251164 5.693924 5.103108 4.423995 5.260327 2.785301 1.809137 3.197522 0.000000 3.077495 2.252926 3.686667 5.995187 3.392077 5.080961 4.103584 3.593826 5.122953 5.959600 4.682966 5.299794 3.265280 3.001074 5.819058 5.152461 5.180252 5.957192 3.197045 2.300538 3.796581 0.986026 0.000000 3.506926 2.544136 3.994074 6.917229 4.703574 4.969663 5.141117 4.423794 5.320034 6.078798 5.756629 5.746057 4.618767 4.131618 6.613828 6.041954 4.907941 5.777242 3.422365 2.461593 3.785913 0.964915 1.563029 0.000000 3.893537 3.402248 4.604313 6.060944 3.071182 6.323547 4.191367 4.049488 6.071748 6.900527 4.589855 6.009794 2.759474 2.988363 6.098880 5.367310 6.529774 7.203227 4.303869 3.626932 5.043878 2.740907 1.768812 3.252397 0.000000 4.654054 4.124465 5.261924 6.345119 3.282594 6.663613 4.096614 3.970686 6.567423 7.446315 4.296955 6.423323 3.201874 3.610335 6.328529 5.501879 6.776337 7.369409 4.293411 3.755537 5.148094 3.228338 2.293467 3.715133 0.965141 0.000000 3.373980 3.083528 4.023864 5.132965 2.168106 5.861844 3.534870 3.561079 5.423198 6.233804 4.015041 5.261769 1.781514 2.135359 5.240657 4.546542 6.182369 6.810281 4.133377 3.563092 4.795848 2.932341 2.106216 3.651734 0.986649 1.550749 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:.4061,.0847,2.1119;.8128,.8065,1.5941;-.5465,.1006,1.8866;-1.7852,-2.9343,.2113;.9676,-1.7263,-.395;-2.5438,1.3145,.2534;-.0942,-1.2074,-1.8023;-.0935,-.2153,-1.781;-2.2911,-.0301,1.3771;-2.954,-.1587,2.0668;.0519,-1.4635,-2.721;-2.3018,-.8512,.8266;1.4889,-1.8639,.4214;1.0752,-1.2527,1.0706;-2.1553,-2.1879,-.2762;-1.4304,-1.8874,-.8695;-2.5418,2.0532,-.3957;-3.2627,1.8545,-1.0057;-.0932,1.4864,-1.5961;.5715,1.6793,-.9026;-.9586,1.7185,-1.1946;1.803,1.8468,.4121;2.536,1.2213,.2034;2.2166,2.6928,.6225;3.5945,-.161,-.1093;3.8091,-.2182,-1.0485;2.9009,-.8467,.0401; 0.8610367 0.5830319 0.5111796 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= 2.18D-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 -688.327539262162 -688.327539262 1 6.859628526837e+02 -2.828823699740e+03 8.539099237723e+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= 3.84D+01 1.31D+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= 1.15D+00 1.35D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.29D-02 1.25D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.64D-05 5.77D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.29D-08 2.81D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.45D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.13D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.65D-17 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.359 0.236 99.997 -2.402 0.586 97.008 92.530 0.564 92.286 -2.231 0.502 90.980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4299.200S Sat Oct 1 14:27:01 2022 -19.13019 -19.12890 -19.12763 -19.12529 -19.12344 -19.12257 -19.11233 -19.11192 -19.11186 -1.02828 -1.02276 -1.01840 -1.01297 -1.00911 -1.00561 -0.99963 -0.99250 -0.98921 -0.54484 -0.54228 -0.53770 -0.53131 -0.53118 -0.52858 -0.52450 -0.52263 -0.51835 -0.43707 -0.43005 -0.42686 -0.40425 -0.40124 -0.39084 -0.38706 -0.38264 -0.36697 -0.33079 -0.32813 -0.32757 -0.32493 -0.32365 -0.32237 -0.31619 -0.31497 -0.31175 0.00353 0.03486 0.04548 0.05525 0.07050 0.08080 0.08489 0.10380 0.10946 0.11735 0.12758 0.13371 0.13916 0.14085 0.14480 0.15294 0.15526 0.16589 0.17049 0.17754 0.18359 0.19744 0.19968 0.20223 0.21061 0.21589 0.21943 0.22377 0.23055 0.23679 0.24743 0.25726 0.26103 0.26447 0.27395 0.27511 0.27827 0.27993 0.28501 0.28547 0.28793 0.29732 0.30402 0.30739 0.32475 0.33359 0.36969 0.39482 0.40931 0.45137 0.45314 0.45997 0.47289 0.49986 0.50927 0.51728 0.53484 0.54306 0.55955 0.56253 0.57195 0.57414 0.58609 0.59276 0.60576 0.61600 0.62806 0.64224 0.65757 0.66267 0.66992 0.69971 0.93955 0.94691 0.95485 0.96657 0.97340 0.97965 0.99599 1.00217 1.01139 1.02220 1.03777 1.04746 1.05202 1.05288 1.06436 1.07022 1.08294 1.08974 1.09331 1.09487 1.09886 1.10075 1.10850 1.11818 1.13503 1.14766 1.16228 1.21812 1.23600 1.24502 1.26548 1.27490 1.29036 1.29542 1.30172 1.31255 1.33422 1.34002 1.34975 1.36053 1.37260 1.38038 1.39222 1.39623 1.41218 1.42634 1.44851 1.45433 1.47098 1.47654 1.49150 1.51612 1.55085 1.55955 1.58798 1.59346 1.60530 1.61798 1.62390 1.65222 1.66275 1.68006 1.69349 1.72095 1.73638 1.75000 1.75857 1.78174 1.78865 1.81954 1.83722 1.84600 2.01763 2.02385 2.03490 2.04945 2.05587 2.06649 2.21185 2.21611 2.27833 2.30739 2.31719 2.33405 2.34798 2.37399 2.38803 2.40200 2.42253 2.47262 2.54681 2.55408 2.58445 2.60318 2.61173 2.62427 2.69685 2.70176 2.71072 2.71609 2.73287 2.73921 2.76541 2.77193 2.80228 2.81464 2.85175 2.87610 3.06544 3.07059 3.07516 3.08644 3.09150 3.10196 3.11493 3.11852 3.12184 3.13641 3.13755 3.14897 3.16620 3.16848 3.17574 3.18146 3.19411 3.20774 3.28797 3.30211 3.31172 3.31728 3.31803 3.32857 3.34031 3.35311 3.37394 3.68510 3.69622 3.69944 3.70927 3.71946 3.72609 3.73742 3.75716 3.77860 3.89979 3.90521 3.91224 3.91700 3.92878 3.93384 3.93783 3.95165 3.96002 5.00394 5.00690 5.00885 5.02216 5.02835 5.03805 5.05653 5.06311 5.07432 5.34893 5.37793 5.39713 5.41323 5.43652 5.45146 5.46222 5.48719 5.52342 5.65122 5.65679 5.66310 5.67281 5.67543 5.67874 5.71510 5.74585 5.77476 49.87740 49.88227 49.89083 49.91393 49.92467 49.92969 49.93710 49.95301 49.97716 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 -0.769219 0.371654 0.394253 0.311680 0.385794 0.416117 -0.746387 0.392642 -0.760988 0.339020 0.343743 0.437741 -0.763194 0.376526 -0.723845 0.407731 -0.741243 0.315397 -0.774347 0.387947 0.406300 -0.755062 0.410897 0.348095 -0.726592 0.315469 0.399873 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 -0.003313 -0.010002 0.015772 -0.000873 -0.004434 -0.009729 0.019900 0.003930 -0.011250 -0.00000 -1.17180630e+00 -1.56747974e-01 -1.27309154e+00 1.00358796e+02 2.36206162e-01 9.99974223e+01 -2.40152350e+00 5.86090600e-01 9.70079034e+01 -4.8143 -0.0009 0.0002 0.0009 3.3012 9.4130 33.8066 37.8661 40.5058 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 33.4544 37.6043 40.1401 48.8471 54.4008 60.8437 72.9361 79.3651 84.5145 170.1085 174.1706 180.2118 191.5263 200.2586 209.9197 211.5555 218.5205 226.5052 237.6063 245.3296 248.4440 257.0252 258.9590 266.4497 282.7760 286.8066 294.1084 396.8653 403.7357 417.9299 452.6311 466.7944 482.1877 528.9271 566.4483 597.3302 620.2586 644.6555 660.0969 692.0323 695.9651 748.3254 768.3426 776.0703 786.2025 839.8161 860.1816 891.2917 1600.6918 1604.0124 1604.5242 1618.3237 1624.0916 1631.8974 1632.3509 1647.1553 1661.1387 3222.7601 3301.3221 3322.0565 3382.9017 3412.4861 3429.3175 3437.0969 3466.9922 3506.5797 3518.6361 3543.6926 3573.2912 3826.6318 3827.5256 3828.7172 3830.7074 3832.3832 3833.2742 5.2390 5.5958 5.1735 5.2307 6.3592 6.7854 6.7056 6.9834 7.1715 2.7787 2.7146 5.0274 3.6447 5.1954 5.8146 3.3656 4.2123 2.8075 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; 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:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; 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 CONF149 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 45 600.6377780715 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) -0.0249683841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977048 0.000000 0.979011 1.559392 0.000000 4.186696 4.759799 3.681231 0.000000 3.143131 3.224211 3.291741 3.066743 0.000000 3.697082 3.649950 2.851369 4.316233 4.690109 0.000000 4.152229 4.051443 3.940026 3.145894 1.837766 4.072712 0.000000 3.936264 3.640946 3.708976 3.771561 2.308724 3.533193 0.992368 0.000000 2.797833 3.221954 1.822142 3.170107 4.078780 1.770441 4.039967 3.851951 0.000000 3.369165 3.917080 2.428064 3.537377 4.888405 2.372103 4.924279 4.794937 0.965218 0.000000 5.087108 4.934702 4.902460 3.759907 2.513534 4.827221 0.964770 1.569274 4.933404 5.801784 0.000000 3.140103 3.610737 2.260597 2.232659 3.598159 2.253333 3.451329 3.475732 0.988633 1.563027 4.301172 0.000000 2.797676 2.993880 3.185695 3.451082 0.978345 5.137434 2.807535 3.173707 4.308648 5.035288 3.478481 3.944461 0.000000 1.822265 2.140878 2.264339 3.427589 1.543907 4.511734 3.102120 3.251688 3.594550 4.292293 3.932839 3.409498 0.982879 0.000000 4.174770 4.612422 3.535993 0.965315 3.159100 3.563480 2.745670 3.225983 2.721792 3.200849 3.372476 1.739103 3.724547 3.622847 0.000000 4.018822 4.284711 3.511371 1.546023 2.449850 3.571131 1.765800 2.326863 3.039376 3.732540 2.409337 2.170227 3.192134 3.231906 0.983770 0.000000 4.341996 4.094662 3.605946 5.080957 5.157545 0.983368 4.312862 3.613751 2.746942 3.335600 4.949839 3.160256 5.679552 5.114817 4.260338 4.121634 0.000000 5.129473 4.946350 4.338127 5.157198 5.575892 1.547149 4.477656 3.863832 3.189548 3.686223 4.993778 3.406096 6.200044 5.725634 4.254321 4.168631 0.965040 0.000000 3.995356 3.385236 3.775579 5.066756 3.590163 3.074991 2.701670 1.711667 3.996235 4.930175 3.160376 4.026321 4.218692 3.997309 4.415265 3.701125 2.785231 3.244958 0.000000 3.414328 2.655839 3.394475 5.299139 3.465991 3.342864 3.096119 2.191635 4.039015 4.962331 3.667895 4.201134 3.892178 3.569874 4.773211 4.090290 3.176333 3.839580 0.979746 0.000000 3.932518 3.427271 3.504507 4.930352 4.026927 2.184714 3.110822 2.198093 3.383300 4.259357 3.670890 3.534503 4.629786 4.253846 4.187516 3.651102 1.804646 2.315845 0.981778 1.558193 0.000000 2.818822 1.860041 3.277776 5.981185 3.757162 4.382130 4.222678 3.557825 4.606002 5.421121 4.882600 4.929488 3.723946 3.251164 5.693924 5.103108 4.423995 5.260327 2.785301 1.809137 3.197522 0.000000 3.077495 2.252926 3.686667 5.995187 3.392077 5.080961 4.103584 3.593826 5.122953 5.959600 4.682966 5.299794 3.265280 3.001074 5.819058 5.152461 5.180252 5.957192 3.197045 2.300538 3.796581 0.986026 0.000000 3.506926 2.544136 3.994074 6.917229 4.703574 4.969663 5.141117 4.423794 5.320034 6.078798 5.756629 5.746057 4.618767 4.131618 6.613828 6.041954 4.907941 5.777242 3.422365 2.461593 3.785913 0.964915 1.563029 0.000000 3.893537 3.402248 4.604313 6.060944 3.071182 6.323547 4.191367 4.049488 6.071748 6.900527 4.589855 6.009794 2.759474 2.988363 6.098880 5.367310 6.529774 7.203227 4.303869 3.626932 5.043878 2.740907 1.768812 3.252397 0.000000 4.654054 4.124465 5.261924 6.345119 3.282594 6.663613 4.096614 3.970686 6.567423 7.446315 4.296955 6.423323 3.201874 3.610335 6.328529 5.501879 6.776337 7.369409 4.293411 3.755537 5.148094 3.228338 2.293467 3.715133 0.965141 0.000000 3.373980 3.083528 4.023864 5.132965 2.168106 5.861844 3.534870 3.561079 5.423198 6.233804 4.015041 5.261769 1.781514 2.135359 5.240657 4.546542 6.182369 6.810281 4.133377 3.563092 4.795848 2.932341 2.106216 3.651734 0.986649 1.550749 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:.4061,.0847,2.1119;.8128,.8065,1.5941;-.5465,.1006,1.8866;-1.7852,-2.9343,.2113;.9676,-1.7263,-.395;-2.5438,1.3145,.2534;-.0942,-1.2074,-1.8023;-.0935,-.2153,-1.781;-2.2911,-.0301,1.3771;-2.954,-.1587,2.0668;.0519,-1.4635,-2.721;-2.3018,-.8512,.8266;1.4889,-1.8639,.4214;1.0752,-1.2527,1.0706;-2.1553,-2.1879,-.2762;-1.4304,-1.8874,-.8695;-2.5418,2.0532,-.3957;-3.2627,1.8545,-1.0057;-.0932,1.4864,-1.5961;.5715,1.6793,-.9026;-.9586,1.7185,-1.1946;1.803,1.8468,.4121;2.536,1.2213,.2034;2.2166,2.6928,.6225;3.5945,-.161,-.1093;3.8091,-.2182,-1.0485;2.9009,-.8467,.0401; 0.8610367 0.5830319 0.5111796 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= 2.18D-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 -688.327539262166 -688.327539262 1 6.859628535739e+02 -2.828823699851e+03 8.539099229922e+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. PT78.900S Sat Oct 1 14:27:12 2022 -19.13019 -19.12890 -19.12763 -19.12529 -19.12344 -19.12257 -19.11233 -19.11192 -19.11186 -1.02828 -1.02276 -1.01840 -1.01297 -1.00911 -1.00561 -0.99963 -0.99250 -0.98921 -0.54484 -0.54228 -0.53770 -0.53131 -0.53118 -0.52858 -0.52450 -0.52263 -0.51835 -0.43707 -0.43005 -0.42686 -0.40425 -0.40124 -0.39084 -0.38706 -0.38264 -0.36697 -0.33079 -0.32813 -0.32757 -0.32493 -0.32365 -0.32237 -0.31619 -0.31497 -0.31175 0.00353 0.03486 0.04548 0.05525 0.07050 0.08080 0.08489 0.10380 0.10946 0.11735 0.12758 0.13371 0.13916 0.14085 0.14480 0.15294 0.15526 0.16589 0.17049 0.17754 0.18359 0.19744 0.19968 0.20223 0.21061 0.21589 0.21943 0.22377 0.23055 0.23679 0.24743 0.25726 0.26103 0.26447 0.27395 0.27511 0.27827 0.27993 0.28501 0.28547 0.28793 0.29732 0.30402 0.30739 0.32475 0.33359 0.36969 0.39482 0.40931 0.45137 0.45314 0.45997 0.47289 0.49986 0.50927 0.51728 0.53484 0.54306 0.55955 0.56253 0.57195 0.57414 0.58609 0.59276 0.60576 0.61600 0.62806 0.64224 0.65757 0.66267 0.66992 0.69971 0.93955 0.94691 0.95485 0.96657 0.97340 0.97965 0.99599 1.00217 1.01139 1.02220 1.03777 1.04746 1.05202 1.05288 1.06436 1.07022 1.08294 1.08974 1.09331 1.09487 1.09886 1.10075 1.10850 1.11818 1.13503 1.14766 1.16228 1.21812 1.23600 1.24502 1.26548 1.27490 1.29036 1.29542 1.30172 1.31255 1.33422 1.34002 1.34975 1.36053 1.37260 1.38038 1.39222 1.39623 1.41218 1.42634 1.44851 1.45433 1.47098 1.47654 1.49150 1.51612 1.55085 1.55955 1.58798 1.59346 1.60530 1.61798 1.62390 1.65222 1.66275 1.68006 1.69349 1.72095 1.73638 1.75000 1.75857 1.78174 1.78865 1.81954 1.83722 1.84600 2.01763 2.02385 2.03490 2.04945 2.05587 2.06649 2.21185 2.21611 2.27833 2.30739 2.31719 2.33405 2.34798 2.37399 2.38803 2.40200 2.42253 2.47262 2.54681 2.55408 2.58445 2.60318 2.61173 2.62427 2.69685 2.70176 2.71072 2.71609 2.73287 2.73921 2.76541 2.77193 2.80228 2.81464 2.85175 2.87610 3.06544 3.07059 3.07516 3.08644 3.09150 3.10196 3.11493 3.11852 3.12184 3.13641 3.13755 3.14897 3.16620 3.16848 3.17574 3.18146 3.19411 3.20774 3.28797 3.30211 3.31172 3.31728 3.31803 3.32857 3.34031 3.35311 3.37394 3.68509 3.69622 3.69944 3.70927 3.71946 3.72609 3.73742 3.75716 3.77860 3.89979 3.90521 3.91224 3.91700 3.92878 3.93384 3.93783 3.95165 3.96002 5.00394 5.00690 5.00885 5.02216 5.02835 5.03805 5.05653 5.06311 5.07432 5.34893 5.37793 5.39713 5.41323 5.43652 5.45146 5.46222 5.48719 5.52342 5.65122 5.65679 5.66310 5.67281 5.67543 5.67874 5.71510 5.74585 5.77476 49.87740 49.88227 49.89083 49.91393 49.92467 49.92969 49.93710 49.95301 49.97716 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 -0.769219 0.371654 0.394253 0.311680 0.385794 0.416117 -0.746387 0.392642 -0.760989 0.339020 0.343743 0.437741 -0.763194 0.376526 -0.723845 0.407731 -0.741243 0.315396 -0.774347 0.387947 0.406300 -0.755062 0.410897 0.348095 -0.726592 0.315469 0.399873 -0.00000 -2.9784 -0.3984 -3.2359 4.4160 -55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956 4.4073 -4.1745 -0.2327 11.1248 -14.0557 6.7956 -56.4677 -4.2889 -35.9929 18.6373 33.9820 -14.1128 -18.1070 -20.1811 7.7347 26.7965 -1472.3913 -832.8293 -577.4371 6.4851 -150.4539 156.1760 35.3893 -67.9726 60.6828 -410.4825 -248.5814 -236.0240 -27.4991 -6.3134 -6.7766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275393 RMSD=9.149e-10 Dipole=-0.3769819,-0.3737076,-1.654294 Quadrupole=4.3054005,7.8618893,-12.1672898,-5.8122314,8.0225585,1.0011096 PG=C01 [X(H18O9)] 0 -0.1665258296 1.3741732833 1.6602802768 0 0.7474799243 1.0822416618 1.4759110935 0 -0.5093979936 1.7242108955 0.8127100546 0 -3.3773702464 -0.1230656251 -0.5706784837 0 -1.0251802392 -1.5268674836 0.8082546157 0 0.0490177446 2.1056071706 -1.9573102261 0 -0.7315143476 -1.7725976844 -0.9891771235 0 0.1413687591 -1.3386885624 -1.1751666433 0 -1.2589196388 2.2268087789 -0.7702668444 0 -1.7913806555 3.0317928463 -0.7817312506 0 -0.7111156207 -2.6318471015 -1.4274194381 0 -1.8782986608 1.4825811777 -0.9699913897 0 -1.0910205154 -1.264861515 1.7485609261 0 -0.8562585119 -0.3104419588 1.7438954653 0 -2.7757765416 0.0321461837 -1.3094801207 0 -2.0846049565 -0.6627565848 -1.2246491146 0 0.8334635976 1.9405038513 -2.5268692814 0 0.4762431536 1.7944268432 -3.4113790351 0 1.608169613 -0.485208642 -1.3984816103 0 1.9197651464 -0.2503755083 -0.4997809511 0 1.367029254 0.3687827992 -1.8185268615 0 2.3230382112 0.126493966 1.2230993123 0 2.1217577378 -0.6816766138 1.7509194692 0 3.2030266478 0.4169155281 1.4920524554 0 1.4099744869 -2.058996324 2.6024180153 0 1.6391666311 -2.8860099075 2.1608113527 0 0.481020552 -1.8686836968 2.3298336528 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:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; 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 CONF149 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 45 600.6377780715 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) -0.0249683841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977048 0.000000 0.979011 1.559392 0.000000 4.186696 4.759799 3.681231 0.000000 3.143131 3.224211 3.291741 3.066743 0.000000 3.697082 3.649950 2.851369 4.316233 4.690109 0.000000 4.152229 4.051443 3.940026 3.145894 1.837766 4.072712 0.000000 3.936264 3.640946 3.708976 3.771561 2.308724 3.533193 0.992368 0.000000 2.797833 3.221954 1.822142 3.170107 4.078780 1.770441 4.039967 3.851951 0.000000 3.369165 3.917080 2.428064 3.537377 4.888405 2.372103 4.924279 4.794937 0.965218 0.000000 5.087108 4.934702 4.902460 3.759907 2.513534 4.827221 0.964770 1.569274 4.933404 5.801784 0.000000 3.140103 3.610737 2.260597 2.232659 3.598159 2.253333 3.451329 3.475732 0.988633 1.563027 4.301172 0.000000 2.797676 2.993880 3.185695 3.451082 0.978345 5.137434 2.807535 3.173707 4.308648 5.035288 3.478481 3.944461 0.000000 1.822265 2.140878 2.264339 3.427589 1.543907 4.511734 3.102120 3.251688 3.594550 4.292293 3.932839 3.409498 0.982879 0.000000 4.174770 4.612422 3.535993 0.965315 3.159100 3.563480 2.745670 3.225983 2.721792 3.200849 3.372476 1.739103 3.724547 3.622847 0.000000 4.018822 4.284711 3.511371 1.546023 2.449850 3.571131 1.765800 2.326863 3.039376 3.732540 2.409337 2.170227 3.192134 3.231906 0.983770 0.000000 4.341996 4.094662 3.605946 5.080957 5.157545 0.983368 4.312862 3.613751 2.746942 3.335600 4.949839 3.160256 5.679552 5.114817 4.260338 4.121634 0.000000 5.129473 4.946350 4.338127 5.157198 5.575892 1.547149 4.477656 3.863832 3.189548 3.686223 4.993778 3.406096 6.200044 5.725634 4.254321 4.168631 0.965040 0.000000 3.995356 3.385236 3.775579 5.066756 3.590163 3.074991 2.701670 1.711667 3.996235 4.930175 3.160376 4.026321 4.218692 3.997309 4.415265 3.701125 2.785231 3.244958 0.000000 3.414328 2.655839 3.394475 5.299139 3.465991 3.342864 3.096119 2.191635 4.039015 4.962331 3.667895 4.201134 3.892178 3.569874 4.773211 4.090290 3.176333 3.839580 0.979746 0.000000 3.932518 3.427271 3.504507 4.930352 4.026927 2.184714 3.110822 2.198093 3.383300 4.259357 3.670890 3.534503 4.629786 4.253846 4.187516 3.651102 1.804646 2.315845 0.981778 1.558193 0.000000 2.818822 1.860041 3.277776 5.981185 3.757162 4.382130 4.222678 3.557825 4.606002 5.421121 4.882600 4.929488 3.723946 3.251164 5.693924 5.103108 4.423995 5.260327 2.785301 1.809137 3.197522 0.000000 3.077495 2.252926 3.686667 5.995187 3.392077 5.080961 4.103584 3.593826 5.122953 5.959600 4.682966 5.299794 3.265280 3.001074 5.819058 5.152461 5.180252 5.957192 3.197045 2.300538 3.796581 0.986026 0.000000 3.506926 2.544136 3.994074 6.917229 4.703574 4.969663 5.141117 4.423794 5.320034 6.078798 5.756629 5.746057 4.618767 4.131618 6.613828 6.041954 4.907941 5.777242 3.422365 2.461593 3.785913 0.964915 1.563029 0.000000 3.893537 3.402248 4.604313 6.060944 3.071182 6.323547 4.191367 4.049488 6.071748 6.900527 4.589855 6.009794 2.759474 2.988363 6.098880 5.367310 6.529774 7.203227 4.303869 3.626932 5.043878 2.740907 1.768812 3.252397 0.000000 4.654054 4.124465 5.261924 6.345119 3.282594 6.663613 4.096614 3.970686 6.567423 7.446315 4.296955 6.423323 3.201874 3.610335 6.328529 5.501879 6.776337 7.369409 4.293411 3.755537 5.148094 3.228338 2.293467 3.715133 0.965141 0.000000 3.373980 3.083528 4.023864 5.132965 2.168106 5.861844 3.534870 3.561079 5.423198 6.233804 4.015041 5.261769 1.781514 2.135359 5.240657 4.546542 6.182369 6.810281 4.133377 3.563092 4.795848 2.932341 2.106216 3.651734 0.986649 1.550749 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:.4061,.0847,2.1119;.8128,.8065,1.5941;-.5465,.1006,1.8866;-1.7852,-2.9343,.2113;.9676,-1.7263,-.395;-2.5438,1.3145,.2534;-.0942,-1.2074,-1.8023;-.0935,-.2153,-1.781;-2.2911,-.0301,1.3771;-2.954,-.1587,2.0668;.0519,-1.4635,-2.721;-2.3018,-.8512,.8266;1.4889,-1.8639,.4214;1.0752,-1.2527,1.0706;-2.1553,-2.1879,-.2762;-1.4304,-1.8874,-.8695;-2.5418,2.0532,-.3957;-3.2627,1.8545,-1.0057;-.0932,1.4864,-1.5961;.5715,1.6793,-.9026;-.9586,1.7185,-1.1946;1.803,1.8468,.4121;2.536,1.2213,.2034;2.2166,2.6928,.6225;3.5945,-.161,-.1093;3.8091,-.2182,-1.0485;2.9009,-.8467,.0401; 0.8610367 0.5830319 0.5111796 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= 2.18D-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 -688.327539262167 -688.327539262 1 6.859628535739e+02 -2.828823699851e+03 8.539099229922e+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 7.7276 160.44 0.0344 0.000 45 46 0.68951 -688.043553463 2 Singlet-A 7.8018 158.92 0.0575 0.000 44 46 0.68467 3 Singlet-A 7.8373 158.20 0.0245 0.000 43 46 0.68750 4 Singlet-A 7.9763 155.44 0.0006 0.000 40 46 -0.23058 41 46 0.12138 42 46 0.61860 42 47 0.10069 5 Singlet-A 8.0326 154.35 0.1774 0.000 40 46 -0.31198 40 47 -0.11122 41 46 0.53985 42 46 -0.22031 42 48 -0.10048 6 Singlet-A 8.0647 153.74 0.0499 0.000 38 46 -0.12483 40 46 0.53236 41 46 0.33326 41 47 -0.18936 42 46 0.12525 7 Singlet-A 8.0922 153.21 0.0079 0.000 37 47 -0.10328 38 46 0.36952 39 46 0.55927 8 Singlet-A 8.1291 152.52 0.0656 0.000 37 46 0.11014 38 46 0.54968 39 46 -0.35536 9 Singlet-A 8.2190 150.85 0.2035 0.000 37 46 0.66014 39 47 -0.16605 10 Singlet-A 8.6948 142.60 0.0031 0.000 45 47 0.67943 11 Singlet-A 8.7789 141.23 0.0059 0.000 43 47 0.12201 44 47 0.65497 12 Singlet-A 8.8015 140.87 0.0131 0.000 43 47 0.65881 44 47 -0.11677 13 Singlet-A 8.9199 139.00 0.0147 0.000 40 46 0.15059 40 47 0.23497 41 46 0.15161 41 47 0.32027 42 47 0.44945 43 47 -0.12127 45 47 0.10128 14 Singlet-A 8.9224 138.96 0.0065 0.000 40 47 0.10520 41 47 0.43083 42 46 0.15662 42 47 -0.31742 42 48 -0.15887 42 50 -0.10285 43 48 -0.18097 44 47 0.10844 15 Singlet-A 8.9679 138.25 0.0102 0.000 40 47 0.10985 44 48 0.16194 45 48 0.63177 16 Singlet-A 8.9944 137.85 0.0403 0.000 37 46 0.13479 37 47 0.14473 38 47 -0.16419 39 47 0.37949 40 47 -0.32200 42 47 0.17083 43 48 -0.22350 44 48 -0.10095 17 Singlet-A 9.0314 137.28 0.0080 0.000 36 46 0.13647 37 47 0.16624 40 46 -0.10027 40 47 0.39039 41 47 -0.23031 43 48 -0.24882 44 48 -0.31823 18 Singlet-A 9.0417 137.13 0.0140 0.000 37 47 0.11856 38 47 -0.13470 39 47 0.27869 39 48 -0.13134 40 47 0.18601 40 48 -0.10935 42 47 -0.11420 44 48 0.44628 45 48 -0.19366 19 Singlet-A 9.0736 136.64 0.0008 0.000 36 46 -0.13524 37 47 0.16262 38 47 -0.12622 39 47 0.12784 43 48 0.53020 44 48 -0.27708 20 Singlet-A 9.1188 135.97 0.0153 0.000 36 46 0.15716 37 46 -0.11347 37 47 0.34697 38 47 -0.14223 39 46 0.13556 39 47 -0.27080 39 49 0.12980 40 48 0.22111 41 48 -0.18631 42 48 -0.17641 44 48 0.17663 PT3718.100S Sat Oct 1 14:34:58 2022 -19.13019 -19.12890 -19.12763 -19.12529 -19.12344 -19.12257 -19.11233 -19.11192 -19.11186 -1.02828 -1.02276 -1.01840 -1.01297 -1.00911 -1.00561 -0.99963 -0.99250 -0.98921 -0.54484 -0.54228 -0.53770 -0.53131 -0.53118 -0.52858 -0.52450 -0.52263 -0.51835 -0.43707 -0.43005 -0.42686 -0.40425 -0.40124 -0.39084 -0.38706 -0.38264 -0.36697 -0.33079 -0.32813 -0.32757 -0.32493 -0.32365 -0.32237 -0.31619 -0.31497 -0.31175 0.00353 0.03486 0.04548 0.05525 0.07050 0.08080 0.08489 0.10380 0.10946 0.11735 0.12758 0.13371 0.13916 0.14085 0.14480 0.15294 0.15526 0.16589 0.17049 0.17754 0.18359 0.19744 0.19968 0.20223 0.21061 0.21589 0.21943 0.22377 0.23055 0.23679 0.24743 0.25726 0.26103 0.26447 0.27395 0.27511 0.27827 0.27993 0.28501 0.28547 0.28793 0.29732 0.30402 0.30739 0.32475 0.33359 0.36969 0.39482 0.40931 0.45137 0.45314 0.45997 0.47289 0.49986 0.50927 0.51728 0.53484 0.54306 0.55955 0.56253 0.57195 0.57414 0.58609 0.59276 0.60576 0.61600 0.62806 0.64224 0.65757 0.66267 0.66992 0.69971 0.93955 0.94691 0.95485 0.96657 0.97340 0.97965 0.99599 1.00217 1.01139 1.02220 1.03777 1.04746 1.05202 1.05288 1.06436 1.07022 1.08294 1.08974 1.09331 1.09487 1.09886 1.10075 1.10850 1.11818 1.13503 1.14766 1.16228 1.21812 1.23600 1.24502 1.26548 1.27490 1.29036 1.29542 1.30172 1.31255 1.33422 1.34002 1.34975 1.36053 1.37260 1.38038 1.39222 1.39623 1.41218 1.42634 1.44851 1.45433 1.47098 1.47654 1.49150 1.51612 1.55085 1.55955 1.58798 1.59346 1.60530 1.61798 1.62390 1.65222 1.66275 1.68006 1.69349 1.72095 1.73638 1.75000 1.75857 1.78174 1.78865 1.81954 1.83722 1.84600 2.01763 2.02385 2.03490 2.04945 2.05587 2.06649 2.21185 2.21611 2.27833 2.30739 2.31719 2.33405 2.34798 2.37399 2.38803 2.40200 2.42253 2.47262 2.54681 2.55408 2.58445 2.60318 2.61173 2.62427 2.69685 2.70176 2.71072 2.71609 2.73287 2.73921 2.76541 2.77193 2.80228 2.81464 2.85175 2.87610 3.06544 3.07059 3.07516 3.08644 3.09150 3.10196 3.11493 3.11852 3.12184 3.13641 3.13755 3.14897 3.16620 3.16848 3.17574 3.18146 3.19411 3.20774 3.28797 3.30211 3.31172 3.31728 3.31803 3.32857 3.34031 3.35311 3.37394 3.68509 3.69622 3.69944 3.70927 3.71946 3.72609 3.73742 3.75716 3.77860 3.89979 3.90521 3.91224 3.91700 3.92878 3.93384 3.93783 3.95165 3.96002 5.00394 5.00690 5.00885 5.02216 5.02835 5.03805 5.05653 5.06311 5.07432 5.34893 5.37793 5.39713 5.41323 5.43652 5.45146 5.46222 5.48719 5.52342 5.65122 5.65679 5.66310 5.67281 5.67543 5.67874 5.71510 5.74585 5.77476 49.87740 49.88227 49.89083 49.91393 49.92467 49.92969 49.93710 49.95301 49.97716 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 -0.769219 0.371654 0.394253 0.311680 0.385794 0.416117 -0.746387 0.392642 -0.760989 0.339020 0.343743 0.437741 -0.763194 0.376526 -0.723845 0.407731 -0.741243 0.315396 -0.774347 0.387947 0.406300 -0.755062 0.410897 0.348095 -0.726592 0.315469 0.399873 -0.00000 -2.9784 -0.3984 -3.2359 4.4160 -55.3881 -63.9699 -60.0281 11.1248 -14.0557 6.7956 4.4073 -4.1745 -0.2327 11.1248 -14.0557 6.7956 -56.4677 -4.2889 -35.9929 18.6373 33.9820 -14.1128 -18.1070 -20.1811 7.7347 26.7965 -1472.3913 -832.8293 -577.4371 6.4851 -150.4539 156.1760 35.3893 -67.9726 60.6828 -410.4825 -248.5814 -236.0240 -27.4991 -6.3134 -6.7766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275393 RMSD=9.149e-10 PG=C01 [X(H18O9)] 0 -0.1665258296 1.3741732833 1.6602802768 0 0.7474799243 1.0822416618 1.4759110935 0 -0.5093979936 1.7242108955 0.8127100546 0 -3.3773702464 -0.1230656251 -0.5706784837 0 -1.0251802392 -1.5268674836 0.8082546157 0 0.0490177446 2.1056071706 -1.9573102261 0 -0.7315143476 -1.7725976844 -0.9891771235 0 0.1413687591 -1.3386885624 -1.1751666433 0 -1.2589196388 2.2268087789 -0.7702668444 0 -1.7913806555 3.0317928463 -0.7817312506 0 -0.7111156207 -2.6318471015 -1.4274194381 0 -1.8782986608 1.4825811777 -0.9699913897 0 -1.0910205154 -1.264861515 1.7485609261 0 -0.8562585119 -0.3104419588 1.7438954653 0 -2.7757765416 0.0321461837 -1.3094801207 0 -2.0846049565 -0.6627565848 -1.2246491146 0 0.8334635976 1.9405038513 -2.5268692814 0 0.4762431536 1.7944268432 -3.4113790351 0 1.608169613 -0.485208642 -1.3984816103 0 1.9197651464 -0.2503755083 -0.4997809511 0 1.367029254 0.3687827992 -1.8185268615 0 2.3230382112 0.126493966 1.2230993123 0 2.1217577378 -0.6816766138 1.7509194692 0 3.2030266478 0.4169155281 1.4920524554 0 1.4099744869 -2.058996324 2.6024180153 0 1.6391666311 -2.8860099075 2.1608113527 0 0.481020552 -1.8686836968 2.3298336528 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:-.1665,1.3742,1.6603;.7475,1.0822,1.4759;-.5094,1.7242,.8127;-3.3774,-.1231,-.5707;-1.0252,-1.5269,.8083;.049,2.1056,-1.9573;-.7315,-1.7726,-.9892;.1414,-1.3387,-1.1752;-1.2589,2.2268,-.7703;-1.7914,3.0318,-.7817;-.7111,-2.6318,-1.4274;-1.8783,1.4826,-.97;-1.091,-1.2649,1.7486;-.8563,-.3104,1.7439;-2.7758,.0321,-1.3095;-2.0846,-.6628,-1.2246;.8335,1.9405,-2.5269;.4762,1.7944,-3.4114;1.6082,-.4852,-1.3985;1.9198,-.2504,-.4998;1.367,.3688,-1.8185;2.323,.1265,1.2231;2.1218,-.6817,1.7509;3.203,.4169,1.4921;1.41,-2.059,2.6024;1.6392,-2.886,2.1608;.481,-1.8687,2.3298; 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 CONF149 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 45 600.6377780715 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) -0.0249683841 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977048 0.000000 0.979011 1.559392 0.000000 4.186696 4.759799 3.681231 0.000000 3.143131 3.224211 3.291741 3.066743 0.000000 3.697082 3.649950 2.851369 4.316233 4.690109 0.000000 4.152229 4.051443 3.940026 3.145894 1.837766 4.072712 0.000000 3.936264 3.640946 3.708976 3.771561 2.308724 3.533193 0.992368 0.000000 2.797833 3.221954 1.822142 3.170107 4.078780 1.770441 4.039967 3.851951 0.000000 3.369165 3.917080 2.428064 3.537377 4.888405 2.372103 4.924279 4.794937 0.965218 0.000000 5.087108 4.934702 4.902460 3.759907 2.513534 4.827221 0.964770 1.569274 4.933404 5.801784 0.000000 3.140103 3.610737 2.260597 2.232659 3.598159 2.253333 3.451329 3.475732 0.988633 1.563027 4.301172 0.000000 2.797676 2.993880 3.185695 3.451082 0.978345 5.137434 2.807535 3.173707 4.308648 5.035288 3.478481 3.944461 0.000000 1.822265 2.140878 2.264339 3.427589 1.543907 4.511734 3.102120 3.251688 3.594550 4.292293 3.932839 3.409498 0.982879 0.000000 4.174770 4.612422 3.535993 0.965315 3.159100 3.563480 2.745670 3.225983 2.721792 3.200849 3.372476 1.739103 3.724547 3.622847 0.000000 4.018822 4.284711 3.511371 1.546023 2.449850 3.571131 1.765800 2.326863 3.039376 3.732540 2.409337 2.170227 3.192134 3.231906 0.983770 0.000000 4.341996 4.094662 3.605946 5.080957 5.157545 0.983368 4.312862 3.613751 2.746942 3.335600 4.949839 3.160256 5.679552 5.114817 4.260338 4.121634 0.000000 5.129473 4.946350 4.338127 5.157198 5.575892 1.547149 4.477656 3.863832 3.189548 3.686223 4.993778 3.406096 6.200044 5.725634 4.254321 4.168631 0.965040 0.000000 3.995356 3.385236 3.775579 5.066756 3.590163 3.074991 2.701670 1.711667 3.996235 4.930175 3.160376 4.026321 4.218692 3.997309 4.415265 3.701125 2.785231 3.244958 0.000000 3.414328 2.655839 3.394475 5.299139 3.465991 3.342864 3.096119 2.191635 4.039015 4.962331 3.667895 4.201134 3.892178 3.569874 4.773211 4.090290 3.176333 3.839580 0.979746 0.000000 3.932518 3.427271 3.504507 4.930352 4.026927 2.184714 3.110822 2.198093 3.383300 4.259357 3.670890 3.534503 4.629786 4.253846 4.187516 3.651102 1.804646 2.315845 0.981778 1.558193 0.000000 2.818822 1.860041 3.277776 5.981185 3.757162 4.382130 4.222678 3.557825 4.606002 5.421121 4.882600 4.929488 3.723946 3.251164 5.693924 5.103108 4.423995 5.260327 2.785301 1.809137 3.197522 0.000000 3.077495 2.252926 3.686667 5.995187 3.392077 5.080961 4.103584 3.593826 5.122953 5.959600 4.682966 5.299794 3.265280 3.001074 5.819058 5.152461 5.180252 5.957192 3.197045 2.300538 3.796581 0.986026 0.000000 3.506926 2.544136 3.994074 6.917229 4.703574 4.969663 5.141117 4.423794 5.320034 6.078798 5.756629 5.746057 4.618767 4.131618 6.613828 6.041954 4.907941 5.777242 3.422365 2.461593 3.785913 0.964915 1.563029 0.000000 3.893537 3.402248 4.604313 6.060944 3.071182 6.323547 4.191367 4.049488 6.071748 6.900527 4.589855 6.009794 2.759474 2.988363 6.098880 5.367310 6.529774 7.203227 4.303869 3.626932 5.043878 2.740907 1.768812 3.252397 0.000000 4.654054 4.124465 5.261924 6.345119 3.282594 6.663613 4.096614 3.970686 6.567423 7.446315 4.296955 6.423323 3.201874 3.610335 6.328529 5.501879 6.776337 7.369409 4.293411 3.755537 5.148094 3.228338 2.293467 3.715133 0.965141 0.000000 3.373980 3.083528 4.023864 5.132965 2.168106 5.861844 3.534870 3.561079 5.423198 6.233804 4.015041 5.261769 1.781514 2.135359 5.240657 4.546542 6.182369 6.810281 4.133377 3.563092 4.795848 2.932341 2.106216 3.651734 0.986649 1.550749 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:.4061,.0847,2.1119;.8128,.8065,1.5941;-.5465,.1006,1.8866;-1.7852,-2.9343,.2113;.9676,-1.7263,-.395;-2.5438,1.3145,.2534;-.0942,-1.2074,-1.8023;-.0935,-.2153,-1.781;-2.2911,-.0301,1.3771;-2.954,-.1587,2.0668;.0519,-1.4635,-2.721;-2.3018,-.8512,.8266;1.4889,-1.8639,.4214;1.0752,-1.2527,1.0706;-2.1553,-2.1879,-.2762;-1.4304,-1.8874,-.8695;-2.5418,2.0532,-.3957;-3.2627,1.8545,-1.0057;-.0932,1.4864,-1.5961;.5715,1.6793,-.9026;-.9586,1.7185,-1.1946;1.803,1.8468,.4121;2.536,1.2213,.2034;2.2166,2.6928,.6225;3.5945,-.161,-.1093;3.8091,-.2182,-1.0485;2.9009,-.8467,.0401; 0.8610367 0.5830319 0.5111796 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= 1.17D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334657842633 -688.351673704193 -0.017015861559 -688.351747496455 -0.000073792262 -688.351761160742 -0.000013664287 -688.351768696600 -0.000007535859 -688.351768751353 -0.000000054753 -688.351768769116 -0.000000017763 -688.351768769367 -0.000000000251 -688.351768769 8 6.859027814964e+02 -2.829014987650e+03 8.541370533623e+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. PT1062.200S Sat Oct 1 14:37:12 2022 -19.12985 -19.12859 -19.12732 -19.12510 -19.12316 -19.12242 -19.11219 -19.11186 -19.11167 -1.02735 -1.02180 -1.01753 -1.01193 -1.00804 -1.00453 -0.99858 -0.99151 -0.98809 -0.54377 -0.54122 -0.53667 -0.53022 -0.53013 -0.52742 -0.52344 -0.52159 -0.51723 -0.43705 -0.43008 -0.42692 -0.40444 -0.40143 -0.39112 -0.38719 -0.38272 -0.36722 -0.33102 -0.32835 -0.32778 -0.32514 -0.32388 -0.32257 -0.31644 -0.31519 -0.31199 0.00258 0.03345 0.04394 0.05346 0.06860 0.07935 0.08354 0.10234 0.10874 0.11582 0.12630 0.13248 0.13830 0.13948 0.14264 0.15148 0.15369 0.16430 0.16917 0.17540 0.18091 0.19452 0.19658 0.20029 0.20581 0.21099 0.21575 0.21988 0.22636 0.23415 0.24181 0.25390 0.25689 0.26166 0.26808 0.27084 0.27523 0.27675 0.28083 0.28325 0.28503 0.29454 0.30014 0.30395 0.31388 0.31930 0.34986 0.38285 0.39641 0.42828 0.43619 0.44555 0.45101 0.48006 0.48476 0.49347 0.50537 0.51094 0.52178 0.52559 0.53581 0.53935 0.54269 0.55054 0.55777 0.56755 0.57504 0.57797 0.59363 0.59569 0.60032 0.60698 0.62792 0.63768 0.64675 0.66064 0.66405 0.67102 0.68068 0.69778 0.70818 0.71139 0.72788 0.73751 0.75467 0.76560 0.78647 0.79374 0.80170 0.82073 0.82624 0.83443 0.84146 0.84659 0.85062 0.85919 0.87408 0.87891 0.88595 0.89025 0.90108 0.90837 0.91897 0.92056 0.92220 0.93273 0.94422 0.94970 0.95326 0.96746 0.97244 0.98571 0.98662 0.99434 0.99959 1.01205 1.02401 1.02981 1.03552 1.04160 1.04367 1.05496 1.05899 1.06795 1.07265 1.07841 1.08749 1.09651 1.09814 1.10225 1.11189 1.11708 1.12395 1.12563 1.14103 1.15034 1.16580 1.16958 1.18312 1.19586 1.19919 1.23185 1.23900 1.24515 1.25721 1.26001 1.27837 1.29164 1.30308 1.31308 1.31923 1.33013 1.34590 1.35251 1.36561 1.37887 1.38630 1.41321 1.41498 1.41671 1.42813 1.43803 1.46414 1.48112 1.50413 1.51363 1.53194 1.53993 1.54898 1.56123 1.56702 1.57113 1.57548 1.58883 1.59161 1.61709 1.62502 1.63164 1.65971 1.66700 1.70571 1.72759 1.75418 1.76465 1.78046 1.80052 1.83118 1.85519 1.87917 1.89365 1.90874 1.97676 2.03573 2.07382 2.09509 2.10407 2.13009 2.20932 2.21971 2.22621 2.24242 2.25132 2.27597 2.28180 2.30534 2.34431 2.37699 2.69352 2.70928 2.71577 2.72292 2.73223 2.75964 2.77057 2.78435 2.80814 2.81622 2.82721 2.83388 2.86221 2.90206 2.91335 2.94776 2.98880 3.01039 3.09573 3.11122 3.11699 3.14011 3.15458 3.17524 3.18497 3.19000 3.21873 3.23073 3.24447 3.24985 3.27410 3.28538 3.30484 3.32181 3.32882 3.33326 3.35126 3.36960 3.37794 3.38265 3.39420 3.41309 3.41521 3.42823 3.43939 3.44431 3.46051 3.46956 3.47124 3.48741 3.49399 3.50253 3.50811 3.52302 3.52853 3.53991 3.55119 3.56535 3.57471 3.58328 3.60954 3.61839 3.65654 3.79120 3.81150 3.82494 3.83397 3.85836 3.87114 3.89340 3.97356 3.98572 4.00774 4.02425 4.03288 4.04328 4.04943 4.06468 4.11699 4.14723 4.15739 4.16221 4.17256 4.18934 4.19864 4.21078 4.23056 4.24273 4.26092 4.27698 4.30208 4.32446 4.34551 4.35935 4.37815 4.38797 4.39707 4.41433 4.43314 4.64055 4.64221 4.64404 4.64780 4.65370 4.65916 4.71484 4.76602 4.78044 4.84117 4.84744 4.85766 4.86808 4.87301 4.88893 4.89117 4.90509 4.93166 5.02635 5.03115 5.03342 5.04314 5.04641 5.08457 5.13824 5.14839 5.15142 5.16802 5.18782 5.20045 5.21162 5.22907 5.23531 5.26140 5.26889 5.28240 5.28444 5.29112 5.29541 5.30498 5.31802 5.31879 5.35267 5.35785 5.36062 5.36978 5.37459 5.38179 5.38654 5.39810 5.40346 5.41459 5.42765 5.43596 5.44507 5.45226 5.46042 5.47506 5.48036 5.49133 5.54956 5.55758 5.57593 5.57788 5.58125 5.58529 5.59115 5.59687 5.60253 5.60827 5.62455 5.62654 5.65665 5.65836 5.68525 5.70759 5.71287 5.72892 5.73557 5.76344 5.76687 5.79033 5.80203 5.82426 5.87380 5.88770 5.90091 5.93083 5.94465 5.99130 6.93180 6.93574 6.94438 6.96221 6.97110 6.98754 6.99421 7.00025 7.00989 7.02950 7.03074 7.03659 7.04964 7.06662 7.09615 7.11584 7.13133 7.17209 14.36495 14.36827 14.37391 14.37809 14.38158 14.38935 14.39224 14.39475 14.39704 14.40230 14.40533 14.41005 14.41840 14.42427 14.42997 14.44159 14.44355 14.45136 14.45678 14.46257 14.46995 14.47084 14.48638 14.48750 14.49486 14.50363 14.51209 14.66835 14.67252 14.67527 14.67687 14.68163 14.68535 14.69772 14.71653 14.72121 15.05132 15.05708 15.06145 15.06546 15.06691 15.07131 15.07504 15.08059 15.08715 50.01077 50.01673 50.02161 50.02514 50.04103 50.05362 50.06216 50.09250 50.09765 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 -0.838283 0.404801 0.429441 0.291457 0.406430 0.488751 -0.757651 0.465471 -0.781161 0.299693 0.303180 0.503975 -0.839990 0.418215 -0.776847 0.464989 -0.799505 0.293118 -0.884686 0.440664 0.459904 -0.747829 0.464045 0.307713 -0.791628 0.289537 0.486197 -0.00000 -2.8606 -0.3591 -3.0962 4.2306 -54.7307 -63.1433 -59.2431 10.8218 -13.4735 6.5255 4.3083 -4.1043 -0.2041 10.8218 -13.4735 6.5255 -53.6287 -3.6637 -34.9694 17.9828 32.9135 -13.0530 -17.5574 -19.8621 7.5854 26.0201 -1457.0270 -824.5202 -568.9823 9.6936 -143.8867 150.4275 33.8445 -66.3145 58.3232 -405.7353 -247.6978 -234.3849 -27.3146 -5.0084 -7.1340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3517688 RMSD=7.528e-09 Dipole=-0.3547993,-0.3516457,-1.5877277 Quadrupole=4.1636926,7.5003005,-11.6639931,-5.6457089,7.792456,0.9985737 PG=C01 [X(H18O9)] 0 -0.1665258296 1.3741732833 1.6602802768 0 0.7474799243 1.0822416618 1.4759110935 0 -0.5093979936 1.7242108955 0.8127100546 0 -3.3773702464 -0.1230656251 -0.5706784837 0 -1.0251802392 -1.5268674836 0.8082546157 0 0.0490177446 2.1056071706 -1.9573102261 0 -0.7315143476 -1.7725976844 -0.9891771235 0 0.1413687591 -1.3386885624 -1.1751666433 0 -1.2589196388 2.2268087789 -0.7702668444 0 -1.7913806555 3.0317928463 -0.7817312506 0 -0.7111156207 -2.6318471015 -1.4274194381 0 -1.8782986608 1.4825811777 -0.9699913897 0 -1.0910205154 -1.264861515 1.7485609261 0 -0.8562585119 -0.3104419588 1.7438954653 0 -2.7757765416 0.0321461837 -1.3094801207 0 -2.0846049565 -0.6627565848 -1.2246491146 0 0.8334635976 1.9405038513 -2.5268692814 0 0.4762431536 1.7944268432 -3.4113790351 0 1.608169613 -0.485208642 -1.3984816103 0 1.9197651464 -0.2503755083 -0.4997809511 0 1.367029254 0.3687827992 -1.8185268615 0 2.3230382112 0.126493966 1.2230993123 0 2.1217577378 -0.6816766138 1.7509194692 0 3.2030266478 0.4169155281 1.4920524554 0 1.4099744869 -2.058996324 2.6024180153 0 1.6391666311 -2.8860099075 2.1608113527 0 0.481020552 -1.8686836968 2.3298336528