Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF70 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7631,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2266,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5928,.6357,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211522/Gau-24808.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211522/" 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 CONF70 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 6 6 7 7 7 8 9 9 10 11 13 13 14 15 16 17 19 19 21 22 22 25 25 2 3 20 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 26 15 16 22 18 20 21 25 23 24 26 27 0.9762 0.9762 1.8144 1.8713 1.8339 0.962 0.9627 1.8373 0.9764 0.9751 0.9764 1.6878 1.8704 0.9899 0.9623 1.7119 1.8253 0.9848 1.6942 1.7402 0.9816 1.7424 0.962 0.9811 0.9761 1.8385 0.9917 0.9625 0.989 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 6 6 6 8 8 10 5 5 14 4 4 14 2 2 6 10 10 20 3 3 3 16 16 23 11 11 11 21 21 26 1 1 1 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 25 25 25 3 20 20 11 23 23 8 10 12 10 12 12 14 26 26 14 16 16 6 18 18 20 21 21 16 23 24 23 24 24 21 26 27 26 27 27 103.4377 93.9446 100.3919 103.704 99.9135 98.0439 119.3682 94.6205 117.4481 91.9723 118.2868 105.6402 104.3102 101.5187 104.6838 103.9087 104.437 95.7157 92.7059 102.2245 104.0929 94.5636 99.7837 104.09 105.3593 104.175 112.5542 111.4375 116.7342 105.9629 89.2806 114.035 127.1065 96.5762 119.1182 106.2586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 9 7 13 15 1 19 7 13 1 1 9 7 9 7 13 15 1 19 7 13 2 3 6 8 10 11 14 16 20 21 23 26 2 3 6 8 10 11 14 16 20 21 23 26 17 22 17 9 19 25 15 22 19 25 22 25 17 22 17 9 19 25 15 22 19 25 22 25 7 5 1 1 2 1 1 5 5 3 5 1 7 5 1 1 2 1 1 5 5 3 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.122 168.1567 167.5857 171.9521 167.4038 175.4983 170.6539 187.1379 169.5982 174.1288 173.4586 176.1422 176.2634 182.5303 185.1492 186.6925 178.4638 183.2102 180.6846 188.8657 183.0543 181.831 182.1462 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 3 3 20 20 2 2 3 3 2 2 2 20 20 20 11 11 11 23 23 23 8 8 8 11 11 11 8 8 8 23 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 26 26 5 5 5 14 14 14 4 4 4 14 14 14 10 10 10 20 20 20 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 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 6 18 6 18 10 21 10 21 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 21 26 27 21 26 27 2 18 2 18 2 18 20 21 20 21 20 21 4 16 4 16 11 21 27 11 21 27 3 23 24 3 23 24 11 26 27 11 26 27 63.2731 167.5066 -37.0149 67.2186 37.16 136.5982 -66.5998 32.8384 169.3431 -73.1436 40.2595 -94.8549 22.6584 136.0615 112.1978 17.9838 -89.2735 13.4481 -80.7659 171.9768 39.6979 150.8702 -79.2471 -65.3135 45.8588 175.7415 -19.902 -115.2568 105.7549 80.51 -14.8448 -153.8331 -53.1273 -154.4883 39.5791 -61.7819 148.39 47.0291 -35.8734 -140.3393 83.4624 -21.0035 -156.5832 98.9508 50.7371 -55.2452 155.6644 49.6821 83.1356 -7.0987 -129.2006 -24.445 -114.6792 123.2189 -62.349 -172.9983 63.119 42.0065 -68.6428 167.4745 18.4157 132.2609 -114.5162 -77.1807 36.6645 149.8874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 603.3654120634 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= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00145 0.00223 0.00261 0.00315 0.00344 0.00396 0.00477 0.00539 0.00649 0.00728 0.01060 0.01140 0.01317 0.01578 0.01775 0.01926 0.02598 0.03005 0.03155 0.03373 0.03554 0.03815 0.03935 0.04178 0.04217 0.04402 0.04521 0.04844 0.04908 0.05004 0.05267 0.05397 0.05482 0.05607 0.05835 0.05868 0.05943 0.06021 0.06148 0.06231 0.06375 0.06526 0.06681 0.06713 0.06807 0.07128 0.07329 0.07453 0.07579 0.07970 0.08275 0.08987 0.09064 0.09572 0.10048 0.12607 0.41017 0.44226 0.45852 0.47600 0.47853 0.48717 0.49209 0.49777 0.50058 0.50563 0.51154 0.52747 0.54913 0.54963 0.54992 0.55053 0.55064 0.61820 -1.20411753e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 1.85048 1.85109 3.46021 3.52392 3.46476 1.82383 1.82541 3.42900 1.85405 1.84764 1.84991 3.27344 3.54124 1.86856 1.82389 3.32269 3.45280 1.86197 3.30663 3.33964 1.85993 3.32640 1.82356 1.85726 1.84717 3.50844 1.87210 1.82407 1.86587 1.82311 1.80669 1.66380 1.79145 1.81952 1.79063 1.75022 2.01305 1.69995 2.09299 1.57545 2.07399 1.85355 1.82913 1.79445 1.83946 1.92611 1.83776 1.68405 1.64265 1.93476 1.83291 1.65284 1.76617 1.82463 1.80220 1.76103 2.02690 1.96551 2.03922 1.85240 1.48322 1.98703 2.23508 1.64579 2.15813 1.85975 2.93782 3.16831 2.92155 2.95007 2.94986 2.97815 3.10647 2.98681 3.29828 2.95158 3.02647 2.96565 3.11564 3.03502 3.10748 3.24334 3.29928 3.13673 3.23844 3.20094 3.23303 3.17517 3.17185 3.18267 1.27910 3.13969 -0.51690 1.34369 0.59238 2.35735 -1.22779 0.53718 2.98014 -1.27270 0.69955 -1.60216 0.42818 2.40044 1.99627 0.31081 -1.55595 0.22004 -1.46543 2.95100 0.69461 2.56894 -1.42458 -1.16494 0.70940 2.99905 -0.37861 -1.97799 1.87107 1.43876 -0.16062 -2.59474 -0.96268 -2.89488 0.64446 -1.28774 2.61596 0.68376 -0.61262 -2.44203 1.39733 -0.43208 -2.80107 1.65271 1.01257 -0.88568 2.87836 0.98011 1.35523 -0.10940 -2.30576 -0.53513 -1.99975 2.08707 -1.26006 -3.11487 0.99607 0.68933 -1.16547 2.94546 0.39683 2.38138 -1.92435 -1.28000 0.70455 2.68201 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00031 0.00025 -0.00004 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00007 -0.00007 -0.00009 -0.00002 0.00040 0.00016 -0.00004 -0.00027 0.00005 -0.00007 0.00021 -0.00003 -0.00002 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00016 -0.00003 -0.00002 -0.00018 -0.00022 0.00014 -0.00003 -0.00007 -0.00000 -0.00007 0.00005 -0.00002 0.00007 -0.00008 -0.00026 0.00008 -0.00007 -0.00020 -0.00019 0.00013 -0.00013 -0.00004 -0.00002 -0.00019 -0.00003 0.00004 0.00017 0.00001 0.00001 -0.00017 0.00003 -0.00014 0.00012 0.00001 0.00016 0.00041 0.00028 0.00003 0.00008 -0.00014 0.00043 -0.00020 -0.00003 -0.00006 -0.00017 -0.00005 -0.00025 0.00019 -0.00006 -0.00068 0.00011 -0.00004 0.00012 -0.00014 0.00028 -0.00008 -0.00016 -0.00008 -0.00004 0.00047 0.00056 0.00048 0.00058 -0.00018 -0.00024 -0.00008 -0.00014 0.00002 0.00016 0.00013 -0.00019 -0.00005 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0.00019 -0.00002 -0.00000 0.00021 0.00010 0.00005 -0.00002 -0.00002 0.00003 0.00009 -0.00011 -0.00005 -0.00009 0.00028 -0.00017 -0.00002 0.00050 -0.00019 0.00028 0.00001 -0.00002 -0.00004 0.00016 -0.00004 0.00008 0.00007 -0.00039 -0.00049 -0.00046 -0.00055 -0.00012 0.00001 -0.00015 -0.00003 -0.00028 -0.00019 -0.00013 -0.00020 -0.00011 -0.00005 -0.00018 -0.00019 -0.00025 -0.00016 -0.00018 -0.00023 0.00012 -0.00024 -0.00003 0.00010 -0.00025 -0.00004 0.00021 0.00028 0.00045 0.00025 0.00032 0.00048 0.00023 0.00019 0.00028 0.00023 0.00017 0.00013 0.00026 0.00028 0.00018 0.00020 0.00007 0.00010 -0.00032 -0.00018 -0.00041 -0.00027 -0.00005 -0.00007 -0.00027 -0.00001 -0.00003 -0.00022 0.00026 0.00035 0.00017 0.00001 0.00010 -0.00008 -0.00020 -0.00014 -0.00017 -0.00020 -0.00015 -0.00018 0.00003 -0.00004 -0.00011 -0.00051 0.00039 -0.00004 -0.00003 -0.00017 -0.00004 -0.00001 -0.00001 -0.00005 -0.00032 -0.00012 -0.00003 0.00063 -0.00014 -0.00004 -0.00043 -0.00001 -0.00006 0.00004 -0.00004 -0.00002 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-0.00052 -0.00081 0.00041 0.00058 0.00027 -0.00013 0.00004 -0.00027 -0.00033 -0.00025 -0.00001 -0.00019 -0.00010 0.00014 1.85050 1.85105 3.46010 3.52341 3.46515 1.82379 1.82538 3.42883 1.85401 1.84763 1.84991 3.27339 3.54092 1.86844 1.82386 3.32332 3.45266 1.86194 3.30620 3.33963 1.85987 3.32644 1.82352 1.85724 1.84714 3.50831 1.87207 1.82404 1.86586 1.82307 1.80663 1.66371 1.79148 1.81953 1.79050 1.74995 2.01312 1.69988 2.09305 1.57552 2.07386 1.85359 1.82908 1.79447 1.83928 1.92562 1.83777 1.68396 1.64246 1.93461 1.83297 1.65270 1.76626 1.82459 1.80169 1.76100 2.02709 1.96584 2.03924 1.85243 1.48306 1.98711 2.23483 1.64584 2.15833 1.85989 2.93823 3.16880 2.92169 2.95020 2.94970 2.97856 3.10629 2.98686 3.29812 2.95136 3.02633 2.96567 3.11566 3.03494 3.10730 3.24326 3.29953 3.13685 3.23828 3.20118 3.23311 3.17497 3.17185 3.18270 1.27917 3.13976 -0.51687 1.34372 0.59208 2.35711 -1.22802 0.53702 2.97989 -1.27273 0.69955 -1.60255 0.42803 2.40030 1.99553 0.31009 -1.55677 0.21958 -1.46586 2.95046 0.69499 2.56879 -1.42439 -1.16445 0.70934 2.99935 -0.37803 -1.97744 1.87172 1.43921 -0.16021 -2.59423 -0.96250 -2.89451 0.64473 -1.28728 2.61631 0.68430 -0.61254 -2.44187 1.39749 -0.43185 -2.80108 1.65277 1.01271 -0.88537 2.87843 0.98035 1.35447 -0.11001 -2.30666 -0.53580 -2.00027 2.08626 -1.25965 -3.11429 0.99634 0.68920 -1.16543 2.94519 0.39650 2.38113 -1.92436 -1.28019 0.70445 2.68214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001745 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.986947e-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 6 6 7 7 7 8 9 9 10 11 13 13 14 15 16 17 19 19 21 22 22 25 25 2 3 20 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 26 15 16 22 18 20 21 25 23 24 26 27 0.9792 0.9796 1.8311 1.8648 1.8335 0.9651 0.966 1.8145 0.9811 0.9777 0.9789 1.7322 1.8739 0.9888 0.9652 1.7583 1.8271 0.9853 1.7498 1.7673 0.9842 1.7603 0.965 0.9828 0.9775 1.8566 0.9907 0.9653 0.9874 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 6 6 6 8 8 10 5 5 14 4 4 14 2 2 6 10 10 20 3 3 3 16 16 23 11 11 11 21 21 26 1 1 1 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 25 25 25 3 20 20 11 23 23 8 10 12 10 12 12 14 26 26 14 16 16 6 18 18 20 21 21 16 23 24 23 24 24 21 26 27 26 27 27 103.5155 95.3284 102.6426 104.2509 102.5956 100.2801 115.3392 97.4002 119.9197 90.2665 118.8311 106.2008 104.8017 102.8142 105.3932 110.358 105.296 96.4889 94.117 110.8536 105.0177 94.7006 101.1939 104.5437 103.2587 100.8998 116.1331 112.6154 116.8389 106.1346 84.9821 113.8484 128.0605 94.297 123.6517 106.5558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 9 7 13 15 1 19 7 13 1 1 9 7 9 7 13 15 1 19 7 2 3 6 8 10 11 14 16 20 21 23 26 2 3 6 8 10 11 14 16 20 21 23 17 22 17 9 19 25 15 22 19 25 22 25 17 22 17 9 19 25 15 22 19 25 22 7 5 1 1 2 1 1 5 5 3 5 1 7 5 1 1 2 1 1 5 5 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.531 167.3925 169.0266 169.0146 170.6356 177.9875 171.1314 188.9776 169.1132 173.4041 169.9191 178.5133 173.8936 178.0457 185.8298 189.035 179.7212 185.5487 183.4004 185.2392 181.9236 181.7338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 20 20 2 2 3 3 2 2 2 20 20 20 11 11 11 23 23 23 8 8 8 11 11 11 8 8 8 23 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 26 26 5 5 5 14 14 14 4 4 4 14 14 14 10 10 10 20 20 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 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 6 18 6 18 10 21 10 21 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 21 26 27 21 26 27 2 18 2 18 2 18 20 21 20 21 20 21 4 16 4 16 11 21 27 11 21 27 3 23 24 3 23 24 11 26 27 11 26 73.2869 179.891 -29.6161 76.988 33.9408 135.0659 -70.3469 30.7782 170.7496 -72.9204 40.0814 -91.797 24.533 137.5348 114.3781 17.808 -89.1494 12.6071 -83.963 169.0796 39.798 147.1897 -81.6226 -66.7462 40.6454 171.8331 -21.6928 -113.3305 107.2043 82.435 -9.2026 -148.6678 -55.1575 -165.8645 36.9246 -73.7823 149.8836 39.1767 -35.1005 -139.9179 80.0612 -24.7562 -160.4895 94.693 58.0161 -50.746 164.9181 56.156 77.6488 -6.268 -132.1103 -30.6605 -114.5773 119.5803 -72.1964 -178.469 57.0703 39.4959 -66.7767 168.7626 22.7367 136.443 -110.257 -73.3387 40.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259009561 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:.5095,-1.5288,-1.2537;.6992,-1.0814,-2.1004;-.34,-1.1365,-.9752;-2.9183,-2.5787,1.2817;.2906,-2.1067,1.7417;1.1046,.8585,-2.937;-.9407,2.0951,.2929;-.2401,2.2235,-.3732;1.2047,2.0587,-1.5495;1.6745,1.4365,-.9395;-.4606,1.7501,1.07;1.7941,2.8119,-1.6561;-.1823,-1.7437,2.4976;-1.1284,-1.7632,2.2251;-2.7585,-1.6924,1.6201;-2.544,-1.1611,.8231;1.0537,.08,-3.5241;1.9723,-.1208,-3.727;2.2265,.1937,.1004;1.6694,-.503,-.3079;1.7468,.4343,.9157;-1.8915,-.2691,-.524;-1.5927,.6356,-.2489;-2.4738,-.1374,-1.2789;.5587,.8199,2.2647;.2545,-.1088,2.4166;.8953,1.1346,3.1092; 0.000000 0.976226 0.000000 0.976249 1.532654 0.000000 4.390883 5.173614 3.717641 0.000000 3.058444 3.997446 2.953024 3.275816 0.000000 2.981085 2.151191 3.148912 6.767214 5.598682 0.000000 4.198460 4.301978 3.523053 5.170366 4.611947 4.018009 0.000000 3.926400 3.845509 3.414953 5.742119 4.848189 3.200721 0.975141 0.000000 3.666195 3.227931 3.595185 6.820544 5.386865 1.837321 2.828095 1.870362 0.000000 3.201332 2.939134 3.267949 6.492164 4.653819 2.156098 2.965024 2.146084 0.989938 0.000000 4.134161 4.406091 3.539721 4.982300 3.986279 4.393236 0.976399 1.534726 3.119273 2.948674 0.000000 4.544654 4.068697 4.539621 7.739243 6.164312 2.435543 3.433874 2.475939 0.962341 1.555552 3.693602 0.000000 3.820623 4.728367 3.529051 3.108253 0.962739 6.161416 4.491372 4.897312 5.723769 5.037365 3.784492 6.474088 0.000000 3.852252 4.745005 3.355060 2.181445 1.537975 6.205414 4.319105 4.840818 5.856435 5.301752 3.758085 6.673577 0.984791 0.000000 4.354922 5.115786 3.590807 0.962046 3.079534 6.496017 4.405810 5.064563 6.310653 5.999400 4.175404 7.193692 2.722086 1.740207 0.000000 3.711065 4.367090 2.844659 1.536222 3.126177 5.615110 3.668029 4.265481 5.481696 5.258278 3.588398 6.383620 2.953199 2.081376 0.981611 0.000000 2.835400 1.871308 3.149523 6.778001 5.752665 0.976379 4.754723 4.024518 2.799504 2.984221 5.117404 3.391283 6.412150 6.419750 6.643634 5.777736 0.000000 3.199938 2.278048 3.735092 7.419296 6.056288 1.528428 5.436465 4.651747 3.175109 3.206881 5.694757 3.594618 6.783988 6.909409 7.310434 6.494824 0.961965 0.000000 2.783658 2.966831 3.084400 5.962440 3.425462 3.305513 3.699111 3.229339 2.691576 1.711905 3.253154 3.182353 3.911898 4.427151 5.542380 5.011589 3.811265 3.848713 0.000000 1.814422 2.118690 2.210026 5.280302 2.945122 3.014104 3.731343 3.329243 2.884405 2.039699 3.392834 3.580755 3.583158 3.978921 4.973742 4.411885 3.326156 3.453740 0.981070 0.000000 3.176567 3.534309 3.224495 5.565461 3.042936 3.928800 3.219984 2.968169 3.001617 2.109810 2.574383 3.502797 3.311726 3.848382 5.031567 4.578704 4.507534 4.681203 0.976103 1.543222 0.000000 2.807896 3.139585 1.833937 3.106285 3.643031 4.008866 2.675886 2.993750 4.007078 3.974621 2.943640 4.935384 3.771757 3.220575 2.715626 1.742407 4.218681 5.021036 4.190750 3.575089 3.975455 0.000000 3.180208 3.410186 2.288540 3.798916 3.876862 3.814607 1.687799 2.089561 3.397385 3.434071 2.064759 4.264645 3.898005 3.477180 3.205021 2.298342 4.247283 5.037765 3.860617 3.455620 3.542480 0.991654 0.000000 3.291931 3.410907 2.375646 3.565675 4.543567 4.067728 3.131267 3.373930 4.292728 4.449764 3.623910 5.201534 4.700380 4.090392 3.302004 2.339043 4.187107 5.075611 4.909734 4.271123 4.791263 0.962463 1.560345 0.000000 4.230594 4.763292 3.890032 4.960458 2.985073 5.230439 2.786099 3.093010 4.062041 3.448496 1.825278 4.568090 2.678715 3.085472 4.210864 3.953431 5.856911 6.227699 2.803241 3.098684 1.838500 3.868610 3.313785 4.761282 0.000000 3.943679 4.641892 3.593626 4.177918 2.109203 5.506325 3.285658 3.669741 4.618536 3.958231 2.404187 5.242909 1.694239 2.164745 3.495816 3.387987 5.997255 6.379292 3.057029 3.095184 2.185080 3.643903 3.327402 4.593612 0.988958 0.000000 5.126152 5.664736 4.833896 5.627787 3.569611 6.056150 3.496466 3.821276 4.759554 4.134051 2.525069 5.131262 3.133695 3.643373 4.853896 4.725028 6.718540 7.033505 3.422059 3.867473 2.454993 4.789239 4.209130 5.676683 0.962049 1.560873 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.9274481 0.5461146 0.4869113 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= 2.08D-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 -9.30324358e-01 2.69550224e-01 8.71517159e-02 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 0.001989030 -0.002210056 0.001030657 0.000519264 0.000748988 -0.002419884 -0.003274553 0.000971409 0.001065820 -0.001528793 -0.003482686 -0.000550295 0.002248053 -0.001694570 -0.002299968 -0.000075277 0.003221924 0.002530262 -0.001887593 0.001551780 0.000345903 0.002080737 0.000756613 -0.002522553 -0.002510411 -0.000702901 -0.001035261 0.000650490 -0.000327985 0.000615089 0.001436161 -0.000960360 0.002477709 0.001405593 0.002609149 -0.000700080 0.000140363 -0.000006577 0.002427177 -0.001501021 -0.000021838 -0.000172767 -0.000875337 0.000751512 0.003164664 0.000783924 0.001821015 -0.002702952 -0.002700377 -0.001958019 -0.000814830 0.003196128 -0.001073647 -0.001773436 0.002355769 -0.000165440 -0.000379207 -0.000901175 -0.001621562 -0.000529229 -0.001239751 0.000863049 0.002447483 0.000943612 -0.001765199 0.000957931 -0.000078310 0.000478436 0.000032238 -0.001897296 0.000137771 -0.002153790 0.000031910 0.001548891 -0.002302012 -0.000138652 -0.000701246 0.000844755 0.000827513 0.001231549 0.002416577 0.003482686 0.001662484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325774267532 -688.325774692689 -0.000000425156 -688.325774693440 -0.000000000751 -688.325774697551 -0.000000004111 -688.325774697680 -0.000000000129 -688.325774698 5 6.859563409573e+02 -2.826934473395e+03 8.528471013776e+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) PT7250.800S Sat Oct 1 18:17:38 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 -0.797716 0.400157 0.399795 0.313399 0.307099 0.395606 -0.725677 0.374501 -0.758754 0.409313 0.376647 0.334864 -0.710026 0.420277 -0.734629 0.413520 -0.709931 0.309210 -0.760520 0.380416 0.393302 -0.753867 0.407975 0.332398 -0.788287 0.423137 0.347791 -0.00000 -19.12910 -19.12907 -19.12791 -19.12378 -19.12361 -19.12303 -19.11653 -19.11383 -19.11191 -1.02844 -1.02209 -1.01948 -1.01327 -1.00934 -1.00437 -1.00093 -0.99582 -0.99002 -0.54469 -0.54000 -0.53848 -0.53382 -0.52920 -0.52752 -0.52354 -0.52325 -0.51629 -0.43595 -0.42898 -0.41814 -0.40539 -0.40240 -0.39733 -0.38804 -0.38767 -0.37110 -0.32980 -0.32755 -0.32601 -0.32413 -0.32213 -0.32123 -0.32006 -0.31759 -0.31139 0.00326 0.03445 0.04537 0.05513 0.07084 0.07723 0.09023 0.10270 0.10519 0.11817 0.12861 0.12997 0.13421 0.14102 0.15125 0.15622 0.15976 0.16592 0.17189 0.17813 0.18522 0.18556 0.19191 0.19934 0.21382 0.21964 0.22287 0.22634 0.23122 0.24057 0.24654 0.24964 0.25458 0.26024 0.26681 0.27319 0.27586 0.27896 0.28058 0.28388 0.29059 0.29435 0.30426 0.31782 0.33109 0.36218 0.37799 0.39952 0.40762 0.45051 0.45604 0.45998 0.46824 0.51052 0.51515 0.52139 0.53532 0.53732 0.54809 0.55494 0.56295 0.57714 0.59104 0.59642 0.60581 0.61396 0.62948 0.63219 0.65166 0.67193 0.68056 0.70055 0.92052 0.93727 0.94013 0.97364 0.97915 0.98276 0.99446 1.00107 1.00619 1.01372 1.02757 1.04008 1.05034 1.05607 1.06065 1.06887 1.07272 1.07647 1.08953 1.09154 1.10395 1.10768 1.11962 1.12073 1.13469 1.14170 1.16049 1.21347 1.23050 1.24824 1.25883 1.27768 1.28127 1.29201 1.30178 1.31644 1.32135 1.33451 1.34597 1.35754 1.36385 1.38339 1.40831 1.40967 1.42249 1.43164 1.43930 1.45850 1.47321 1.48517 1.50787 1.51595 1.54123 1.56936 1.58965 1.59305 1.59736 1.61432 1.63200 1.65120 1.65863 1.67216 1.71324 1.71910 1.73795 1.73874 1.75451 1.76591 1.78275 1.80080 1.83695 1.84352 2.02401 2.02472 2.03121 2.04428 2.05122 2.07792 2.19529 2.25003 2.28013 2.28893 2.31339 2.34572 2.35182 2.35667 2.38052 2.39145 2.43860 2.46664 2.53796 2.56964 2.57309 2.58320 2.62043 2.63935 2.68644 2.69644 2.70928 2.71495 2.73855 2.75022 2.76499 2.78273 2.79943 2.80431 2.83516 2.87026 3.06885 3.07483 3.07844 3.08679 3.09241 3.09321 3.10379 3.11690 3.12805 3.13067 3.14184 3.15253 3.15901 3.16788 3.16943 3.18334 3.18636 3.21079 3.29474 3.29965 3.30355 3.32043 3.32553 3.34541 3.35174 3.36072 3.37032 3.67752 3.69243 3.69629 3.71479 3.73162 3.73939 3.74907 3.75774 3.77278 3.90035 3.90336 3.90920 3.91920 3.93070 3.93563 3.94088 3.94639 3.96322 4.99682 5.00423 5.01848 5.02055 5.02328 5.05132 5.06121 5.07097 5.08564 5.34680 5.37207 5.39207 5.40614 5.43634 5.44238 5.45850 5.48738 5.51494 5.65417 5.65688 5.66087 5.67179 5.68087 5.68522 5.70597 5.74142 5.77013 49.87128 49.87400 49.89339 49.91043 49.92462 49.92838 49.93784 49.94299 49.97794 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 -0.789332 0.399426 0.392824 0.320297 0.309068 0.401011 -0.734051 0.371741 -0.744205 0.396204 0.382868 0.339486 -0.710088 0.418074 -0.746943 0.416551 -0.728468 0.318100 -0.749031 0.377174 0.381480 -0.748805 0.406528 0.334281 -0.780218 0.411369 0.354657 -0.00000 -1.05341224e+00 1.48677353e-01 3.17001376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6775 0.3779 0.8057 2.8215 -55.9111 -48.7462 -74.0279 -9.4667 -0.7899 0.2812 3.6506 10.8156 -14.4662 -9.4667 -0.7899 0.2812 -107.0159 20.3835 -3.9711 40.0856 9.1432 -16.8447 -12.1376 -20.9449 23.6990 -6.3085 -1533.0424 -620.0487 -640.9403 -138.9371 55.5108 -44.3525 -12.6656 -1.8464 -27.8161 -310.7087 -382.0437 -238.4122 108.9757 -12.0967 10.0385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3257747 8.952E-9 1.18E-5 1.5356463,0.5136568,-2.0493031,11.7930762,0.7247336,0.8741741 C01 [X(H18O9)] 0.3900915 0.7288979 -0.7408162 -0.000005951 0.000014743 0.000008432 0.000002149 -0.000000205 -0.000011844 0.000016770 -0.000011981 0.000008182 0.000001931 0.000009380 -0.000008811 -0.000014107 0.000000892 0.000002777 0.000009062 0.000003576 0.000013900 0.000020912 0.000019331 -0.000002925 0.000012289 0.000002814 -0.000003743 0.000004396 -0.000028168 0.000005156 -0.000002034 0.000016192 -0.000033418 0.000006323 -0.000009338 0.000004138 0.000004466 -0.000007112 0.000007308 0.000003402 0.000001828 0.000004904 -0.000009187 0.000011752 -0.000005545 -0.000018397 0.000016280 0.000005026 0.000005520 -0.000005982 -0.000015384 0.000003692 -0.000016849 -0.000002780 0.000005778 -0.000002910 0.000013408 -0.000001588 -0.000003235 0.000023100 -0.000003871 -0.000008025 -0.000001587 -0.000012833 -0.000014471 0.000007558 -0.000015952 0.000036973 0.000005013 -0.000001613 -0.000018769 -0.000015737 0.000003466 0.000005730 0.000004475 0.000013682 0.000003296 -0.000007748 -0.000006262 -0.000016174 -0.000001227 -0.000022041 0.000000434 -0.000002630 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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF70 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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; Optimization 9Agua-solo CONF70 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/CONF70/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 6 6 7 7 7 8 9 9 10 11 13 13 14 15 16 17 19 19 21 22 22 25 25 2 3 20 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 26 15 16 22 18 20 21 25 23 24 26 27 0.9792 0.9796 1.8311 1.8648 1.8335 0.9651 0.966 1.8145 0.9811 0.9777 0.9789 1.7322 1.8739 0.9888 0.9652 1.7583 1.8271 0.9853 1.7498 1.7673 0.9842 1.7603 0.965 0.9828 0.9775 1.8566 0.9907 0.9653 0.9874 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 6 6 6 8 8 10 5 5 14 4 4 14 2 2 6 10 10 20 3 3 3 16 16 23 11 11 11 21 21 26 1 1 1 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 25 25 25 3 20 20 11 23 23 8 10 12 10 12 12 14 26 26 14 16 16 6 18 18 20 21 21 16 23 24 23 24 24 21 26 27 26 27 27 103.5155 95.3284 102.6426 104.2509 102.5956 100.2801 115.3392 97.4002 119.9197 90.2665 118.8311 106.2008 104.8017 102.8142 105.3932 110.358 105.296 96.4889 94.117 110.8536 105.0177 94.7006 101.1939 104.5437 103.2587 100.8998 116.1331 112.6154 116.8389 106.1346 84.9821 113.8484 128.0605 94.297 123.6517 106.5558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 9 7 13 15 1 19 7 13 1 1 9 7 9 7 13 15 1 19 7 13 2 3 6 8 10 11 14 16 20 21 23 26 2 3 6 8 10 11 14 16 20 21 23 26 17 22 17 9 19 25 15 22 19 25 22 25 17 22 17 9 19 25 15 22 19 25 22 25 7 5 1 1 2 1 1 5 5 3 5 1 7 5 1 1 2 1 1 5 5 3 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.531 167.3925 169.0266 169.0146 170.6356 177.9875 171.1314 188.9776 169.1132 173.4041 169.9191 178.5133 173.8936 178.0457 185.8298 189.035 179.7212 185.5487 183.4004 185.2392 181.9236 181.7338 182.3536 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 3 3 20 20 2 2 3 3 2 2 2 20 20 20 11 11 11 23 23 23 8 8 8 11 11 11 8 8 8 23 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 26 26 5 5 5 14 14 14 4 4 4 14 14 14 10 10 10 20 20 20 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 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 6 18 6 18 10 21 10 21 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 21 26 27 21 26 27 2 18 2 18 2 18 20 21 20 21 20 21 4 16 4 16 11 21 27 11 21 27 3 23 24 3 23 24 11 26 27 11 26 27 73.2869 179.891 -29.6161 76.988 33.9408 135.0659 -70.3469 30.7782 170.7496 -72.9204 40.0814 -91.797 24.533 137.5348 114.3781 17.808 -89.1494 12.6071 -83.963 169.0796 39.798 147.1897 -81.6226 -66.7462 40.6454 171.8331 -21.6928 -113.3305 107.2043 82.435 -9.2026 -148.6678 -55.1575 -165.8645 36.9246 -73.7823 149.8836 39.1767 -35.1005 -139.9179 80.0612 -24.7562 -160.4895 94.693 58.0161 -50.746 164.9181 56.156 77.6488 -6.268 -132.1103 -30.6605 -114.5773 119.5803 -72.1964 -178.469 57.0703 39.4959 -66.7767 168.7626 22.7367 136.443 -110.257 -73.3387 40.3676 153.6676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00056 0.00072 0.00088 0.00115 0.00154 0.00188 0.00206 0.00252 0.00290 0.00311 0.00377 0.00417 0.00466 0.00497 0.00525 0.00564 0.00585 0.00617 0.00703 0.00746 0.00760 0.00835 0.00898 0.00940 0.00944 0.01016 0.01075 0.01106 0.01231 0.01234 0.01245 0.01300 0.01316 0.01382 0.01395 0.01440 0.01477 0.01549 0.01602 0.01633 0.01691 0.01860 0.01909 0.01949 0.02012 0.02233 0.02299 0.04082 0.04408 0.04450 0.04598 0.04756 0.05469 0.05535 0.06245 0.06405 0.36910 0.38295 0.40402 0.42969 0.43424 0.43917 0.44598 0.45042 0.45390 0.45609 0.45819 0.47380 0.52351 0.52643 0.52654 0.52680 0.52739 0.52852 Angle between quadratic step and forces= 63.90 degrees. 1 2 3 0.00405680 0.00001253 0.00000000 0.00000788 0.00000220 0.00000220 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 1.85048 1.85109 3.46021 3.52392 3.46476 1.82383 1.82541 3.42900 1.85405 1.84764 1.84991 3.27344 3.54124 1.86856 1.82389 3.32269 3.45280 1.86197 3.30663 3.33964 1.85993 3.32640 1.82356 1.85726 1.84717 3.50844 1.87210 1.82407 1.86587 1.82311 1.80669 1.66380 1.79145 1.81952 1.79063 1.75022 2.01305 1.69995 2.09299 1.57545 2.07399 1.85355 1.82913 1.79445 1.83946 1.92611 1.83776 1.68405 1.64265 1.93476 1.83291 1.65284 1.76617 1.82463 1.80220 1.76103 2.02690 1.96551 2.03922 1.85240 1.48322 1.98703 2.23508 1.64579 2.15813 1.85975 2.93782 3.16831 2.92155 2.95007 2.94986 2.97815 3.10647 2.98681 3.29828 2.95158 3.02647 2.96565 3.11564 3.03502 3.10748 3.24334 3.29928 3.13673 3.23844 3.20094 3.23303 3.17517 3.17185 3.18267 1.27910 3.13969 -0.51690 1.34369 0.59238 2.35735 -1.22779 0.53718 2.98014 -1.27270 0.69955 -1.60216 0.42818 2.40044 1.99627 0.31081 -1.55595 0.22004 -1.46543 2.95100 0.69461 2.56894 -1.42458 -1.16494 0.70940 2.99905 -0.37861 -1.97799 1.87107 1.43876 -0.16062 -2.59474 -0.96268 -2.89488 0.64446 -1.28774 2.61596 0.68376 -0.61262 -2.44203 1.39733 -0.43208 -2.80107 1.65271 1.01257 -0.88568 2.87836 0.98011 1.35523 -0.10940 -2.30576 -0.53513 -1.99975 2.08707 -1.26006 -3.11487 0.99607 0.68933 -1.16547 2.94546 0.39683 2.38138 -1.92435 -1.28000 0.70455 2.68201 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00013 -0.00062 -0.00080 0.00180 0.00000 0.00000 -0.00067 0.00005 0.00001 0.00011 0.00017 -0.00069 -0.00016 -0.00000 0.00145 -0.00154 0.00005 -0.00046 -0.00047 0.00003 -0.00084 0.00000 0.00004 -0.00009 0.00022 -0.00008 -0.00004 0.00006 -0.00002 0.00008 0.00032 0.00091 0.00023 -0.00034 -0.00121 0.00133 -0.00010 0.00034 -0.00026 -0.00145 -0.00003 -0.00011 -0.00020 -0.00067 -0.00182 -0.00012 0.00082 -0.00049 -0.00267 -0.00017 -0.00072 0.00088 -0.00017 -0.00678 -0.00034 0.00274 0.00384 0.00054 0.00019 -0.00039 0.00150 -0.00408 -0.00097 0.00548 0.00004 0.00068 0.00039 0.00004 0.00066 -0.00059 0.00189 0.00025 0.00125 -0.00010 -0.00193 -0.00080 -0.00014 -0.00111 -0.00029 0.00087 -0.00083 0.00070 -0.00009 -0.00084 -0.00035 -0.00037 -0.00058 0.00037 0.00116 -0.00110 -0.00198 -0.00206 -0.00294 0.00026 0.00099 0.00000 0.00073 -0.00351 -0.00151 -0.00052 -0.00302 -0.00102 -0.00002 -0.00366 -0.00359 -0.00343 -0.00251 -0.00244 -0.00228 0.00106 -0.00597 -0.00177 0.00132 -0.00571 -0.00151 0.00296 0.00417 0.00845 0.00266 0.00388 0.00816 0.00265 0.00572 0.00242 0.00549 0.00234 0.00541 -0.00083 -0.00052 0.00051 0.00081 -0.00136 -0.00106 -0.00337 -0.00317 -0.00370 -0.00350 -0.00158 -0.00052 -0.00604 -0.00121 -0.00014 -0.00566 0.00443 0.00649 0.00242 0.00299 0.00505 0.00098 -0.00148 0.00021 0.00136 -0.00064 0.00106 0.00220 0.00006 -0.00013 -0.00062 -0.00080 0.00180 0.00000 0.00000 -0.00067 0.00005 0.00001 0.00011 0.00016 -0.00069 -0.00016 -0.00000 0.00145 -0.00155 0.00005 -0.00046 -0.00047 0.00003 -0.00084 0.00000 0.00004 -0.00009 0.00022 -0.00008 -0.00004 0.00006 -0.00002 0.00008 0.00032 0.00091 0.00022 -0.00034 -0.00121 0.00133 -0.00010 0.00034 -0.00026 -0.00145 -0.00003 -0.00011 -0.00020 -0.00067 -0.00181 -0.00011 0.00082 -0.00049 -0.00267 -0.00017 -0.00072 0.00088 -0.00017 -0.00678 -0.00034 0.00273 0.00383 0.00054 0.00019 -0.00039 0.00150 -0.00408 -0.00097 0.00548 0.00004 0.00068 0.00039 0.00004 0.00065 -0.00059 0.00189 0.00025 0.00124 -0.00010 -0.00193 -0.00081 -0.00014 -0.00111 -0.00029 0.00087 -0.00083 0.00070 -0.00009 -0.00084 -0.00035 -0.00037 -0.00058 0.00037 0.00116 -0.00110 -0.00198 -0.00206 -0.00294 0.00026 0.00099 0.00000 0.00073 -0.00351 -0.00151 -0.00051 -0.00302 -0.00102 -0.00002 -0.00366 -0.00359 -0.00343 -0.00251 -0.00244 -0.00228 0.00106 -0.00597 -0.00177 0.00132 -0.00571 -0.00151 0.00296 0.00418 0.00845 0.00267 0.00388 0.00815 0.00265 0.00572 0.00242 0.00549 0.00234 0.00541 -0.00083 -0.00052 0.00050 0.00081 -0.00136 -0.00106 -0.00337 -0.00317 -0.00370 -0.00350 -0.00158 -0.00051 -0.00604 -0.00120 -0.00014 -0.00566 0.00442 0.00650 0.00242 0.00298 0.00506 0.00099 -0.00149 0.00021 0.00135 -0.00064 0.00106 0.00220 1.85054 1.85096 3.45959 3.52313 3.46656 1.82383 1.82541 3.42834 1.85410 1.84765 1.85002 3.27360 3.54054 1.86841 1.82389 3.32414 3.45126 1.86203 3.30617 3.33917 1.85996 3.32556 1.82356 1.85730 1.84708 3.50866 1.87202 1.82403 1.86593 1.82309 1.80677 1.66411 1.79236 1.81975 1.79030 1.74900 2.01438 1.69986 2.09333 1.57518 2.07255 1.85352 1.82902 1.79424 1.83878 1.92430 1.83765 1.68487 1.64216 1.93209 1.83273 1.65211 1.76704 1.82446 1.79543 1.76069 2.02964 1.96934 2.03976 1.85259 1.48283 1.98853 2.23099 1.64482 2.16361 1.85979 2.93850 3.16870 2.92159 2.95073 2.94927 2.98004 3.10672 2.98805 3.29818 2.94965 3.02567 2.96550 3.11453 3.03472 3.10836 3.24251 3.29998 3.13664 3.23760 3.20059 3.23267 3.17459 3.17222 3.18383 1.27800 3.13771 -0.51896 1.34076 0.59264 2.35834 -1.22778 0.53791 2.97663 -1.27421 0.69904 -1.60518 0.42716 2.40041 1.99262 0.30722 -1.55938 0.21753 -1.46787 2.94872 0.69566 2.56297 -1.42635 -1.16362 0.70368 2.99755 -0.37565 -1.97381 1.87951 1.44143 -0.15673 -2.58659 -0.96003 -2.88916 0.64688 -1.28225 2.61830 0.68917 -0.61345 -2.44255 1.39784 -0.43126 -2.80244 1.65165 1.00921 -0.88885 2.87466 0.97661 1.35365 -0.10991 -2.31180 -0.53633 -1.99989 2.08141 -1.25565 -3.10837 0.99849 0.69231 -1.16041 2.94645 0.39534 2.38159 -1.92299 -1.28064 0.70561 2.68421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.015991 0.004058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.537778e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.8205173732 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) -0.0254404358 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979229 0.000000 0.979555 1.538430 0.000000 4.503183 5.294901 3.818102 0.000000 3.016357 3.952632 2.978268 3.481219 0.000000 3.002444 2.168573 3.202177 6.924736 5.566112 0.000000 4.089821 4.190275 3.470606 5.253325 4.570763 3.936828 0.000000 3.839921 3.748642 3.396529 5.857708 4.806500 3.116857 0.977731 0.000000 3.689574 3.236834 3.693120 7.018816 5.377386 1.814550 2.836770 1.873941 0.000000 3.259475 2.987154 3.401867 6.697458 4.641292 2.175434 2.947411 2.122881 0.988801 0.000000 4.054555 4.326668 3.525750 5.076338 3.951201 4.340398 0.978932 1.544506 3.137649 2.940830 0.000000 4.590983 4.104755 4.648686 7.934915 6.161814 2.443606 3.445475 2.487483 0.965162 1.562627 3.714319 0.000000 3.774496 4.687584 3.540530 3.239940 0.965963 6.149826 4.486836 4.896259 5.752532 5.059138 3.785328 6.509733 0.000000 3.777004 4.684300 3.327256 2.289414 1.546039 6.195589 4.337000 4.860838 5.904688 5.341052 3.782224 6.727070 0.985315 0.000000 4.324178 5.103575 3.572761 0.965128 3.143003 6.541338 4.446191 5.119745 6.414346 6.094162 4.215207 7.294984 2.749261 1.767262 0.000000 3.676226 4.351878 2.817891 1.549635 3.194165 5.672022 3.735136 4.349039 5.615011 5.386953 3.664067 6.515817 2.999438 2.117798 0.984233 0.000000 2.830482 1.864780 3.129764 6.863343 5.699881 0.981122 4.613988 3.895706 2.779927 3.020932 5.019681 3.416289 6.367153 6.355134 6.612497 5.743225 0.000000 3.335001 2.385323 3.838283 7.614309 6.168391 1.544164 5.407056 4.627160 3.231908 3.375015 5.736008 3.689074 6.907448 6.992996 7.392362 6.563798 0.964984 0.000000 2.803588 3.002753 3.156727 6.050250 3.286399 3.362437 3.607045 3.164358 2.727940 1.758293 3.154193 3.257516 3.800220 4.324068 5.497644 5.007847 3.890319 4.138132 0.000000 1.831063 2.155157 2.257755 5.351373 2.804930 3.062579 3.591251 3.219428 2.903021 2.083449 3.257149 3.635784 3.460372 3.848951 4.900309 4.366286 3.391054 3.728089 0.982821 0.000000 3.227764 3.590283 3.331861 5.678630 2.966264 3.987578 3.148816 2.929847 3.054981 2.171257 2.488362 3.575046 3.249143 3.795721 5.019781 4.613508 4.576140 4.951483 0.977478 1.550449 0.000000 2.809246 3.149288 1.833473 3.176610 3.726837 4.084597 2.718459 3.074963 4.168935 4.147583 3.016799 5.091569 3.842660 3.269378 2.735842 1.760256 4.187547 5.079931 4.264686 3.601758 4.082005 0.000000 3.119052 3.355606 2.242762 3.861286 3.907651 3.831175 1.732229 2.166851 3.525162 3.561141 2.136392 4.388489 3.938953 3.509613 3.223888 2.328326 4.162638 5.056315 3.884947 3.418769 3.601493 0.990674 0.000000 3.351022 3.485181 2.419165 3.626263 4.644418 4.205214 3.183000 3.475669 4.494967 4.658098 3.697701 5.392904 4.777635 4.145537 3.328085 2.358908 4.209948 5.146739 5.022387 4.344808 4.919575 0.965255 1.563531 0.000000 4.314110 4.846568 4.029514 5.093595 3.035420 5.313557 2.797561 3.141245 4.165867 3.549458 1.827144 4.667630 2.726915 3.139042 4.252555 4.052462 5.925888 6.481959 2.822175 3.114673 1.856585 4.019444 3.435391 4.905010 0.000000 4.020951 4.717234 3.728612 4.327547 2.178214 5.580924 3.294809 3.706072 4.708400 4.042883 2.402542 5.328177 1.749793 2.224391 3.545910 3.493002 6.055156 6.619865 3.033570 3.080427 2.167146 3.796673 3.441031 4.740841 0.987376 0.000000 5.235226 5.771986 4.984252 5.740757 3.658557 6.155914 3.509647 3.875125 4.874354 4.252380 2.538231 5.245607 3.217473 3.714810 4.881373 4.810149 6.811896 7.327628 3.493849 3.929350 2.522447 4.925412 4.318546 5.799627 0.964749 1.564775 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:-.6032,-1.3332,-1.3833;-1.5369,-1.5069,-1.1449;-.1224,-1.4711,-.541;3.5704,-2.2488,.0385;1.9678,.1566,-1.9017;-3.1817,-.7124,.024;-.1856,.8062,2.0773;-1.0992,.8557,1.7324;-2.6728,.8862,.7153;-2.1647,1.2084,-.0695;.3298,1.3837,1.478;-3.3354,1.5623,.9032;2.6785,.5315,-1.3656;2.9429,-.1949,-.7546;3.3061,-1.4233,.4629;2.3775,-1.5676,.7557;-3.2469,-1.5919,-.406;-3.9215,-1.4874,-1.0881;-1.0114,1.4405,-1.3762;-.7806,.488,-1.4501;-.2587,1.839,-.8965;.6546,-1.5935,1.1152;.3398,-.752,1.5325;.3382,-2.3084,1.6814;1.2163,2.2668,.1466;1.8377,1.696,-.3662;1.6125,3.1459,.1773; 0.9274481 0.5461146 0.4869113 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= 2.08D-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 -688.325774697717 -688.325774698 1 6.859563550288e+02 -2.826934475482e+03 8.528470893929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.53D+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= 1.39D+00 1.77D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.36D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.99D-05 6.90D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.49D-08 1.70D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.82D-11 5.52D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.07D-14 2.54D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.48D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.925 -0.499 99.904 -1.034 1.111 95.757 93.741 -0.188 93.318 -0.590 1.187 88.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3421.200S Sat Oct 1 18:25:09 2022 -19.12910 -19.12907 -19.12791 -19.12378 -19.12361 -19.12303 -19.11653 -19.11383 -19.11191 -1.02844 -1.02209 -1.01948 -1.01327 -1.00934 -1.00437 -1.00093 -0.99582 -0.99002 -0.54469 -0.54000 -0.53848 -0.53382 -0.52920 -0.52752 -0.52354 -0.52325 -0.51629 -0.43595 -0.42898 -0.41814 -0.40539 -0.40240 -0.39733 -0.38804 -0.38767 -0.37110 -0.32980 -0.32755 -0.32601 -0.32413 -0.32213 -0.32123 -0.32006 -0.31759 -0.31139 0.00326 0.03445 0.04537 0.05513 0.07084 0.07723 0.09023 0.10270 0.10519 0.11817 0.12861 0.12997 0.13421 0.14102 0.15125 0.15622 0.15976 0.16592 0.17189 0.17813 0.18522 0.18556 0.19191 0.19934 0.21382 0.21964 0.22287 0.22634 0.23122 0.24057 0.24654 0.24964 0.25458 0.26024 0.26681 0.27319 0.27586 0.27896 0.28058 0.28388 0.29059 0.29435 0.30426 0.31782 0.33109 0.36218 0.37799 0.39952 0.40762 0.45051 0.45604 0.45998 0.46824 0.51052 0.51515 0.52139 0.53532 0.53732 0.54809 0.55494 0.56295 0.57714 0.59104 0.59642 0.60581 0.61396 0.62948 0.63219 0.65166 0.67193 0.68056 0.70055 0.92052 0.93727 0.94013 0.97364 0.97915 0.98276 0.99446 1.00107 1.00619 1.01372 1.02757 1.04008 1.05034 1.05607 1.06065 1.06887 1.07272 1.07647 1.08953 1.09154 1.10395 1.10768 1.11962 1.12073 1.13469 1.14170 1.16049 1.21347 1.23050 1.24824 1.25883 1.27768 1.28127 1.29201 1.30178 1.31644 1.32135 1.33451 1.34597 1.35754 1.36385 1.38339 1.40831 1.40967 1.42249 1.43164 1.43930 1.45850 1.47321 1.48517 1.50787 1.51595 1.54123 1.56936 1.58965 1.59305 1.59736 1.61432 1.63200 1.65120 1.65863 1.67216 1.71324 1.71910 1.73795 1.73874 1.75451 1.76591 1.78275 1.80080 1.83695 1.84352 2.02401 2.02472 2.03121 2.04428 2.05122 2.07792 2.19529 2.25003 2.28013 2.28893 2.31339 2.34572 2.35182 2.35667 2.38052 2.39145 2.43860 2.46664 2.53796 2.56964 2.57309 2.58320 2.62043 2.63935 2.68644 2.69644 2.70928 2.71495 2.73855 2.75022 2.76499 2.78273 2.79943 2.80431 2.83516 2.87026 3.06886 3.07483 3.07844 3.08679 3.09241 3.09321 3.10379 3.11690 3.12805 3.13067 3.14184 3.15253 3.15901 3.16788 3.16943 3.18334 3.18636 3.21079 3.29474 3.29965 3.30355 3.32043 3.32553 3.34541 3.35174 3.36072 3.37032 3.67752 3.69243 3.69629 3.71479 3.73162 3.73939 3.74907 3.75774 3.77278 3.90035 3.90336 3.90920 3.91920 3.93070 3.93563 3.94088 3.94639 3.96322 4.99682 5.00423 5.01848 5.02055 5.02328 5.05132 5.06121 5.07097 5.08564 5.34680 5.37207 5.39207 5.40614 5.43634 5.44238 5.45850 5.48738 5.51494 5.65417 5.65688 5.66087 5.67179 5.68087 5.68522 5.70597 5.74142 5.77013 49.87128 49.87399 49.89339 49.91043 49.92462 49.92838 49.93784 49.94299 49.97794 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 -0.789331 0.399426 0.392823 0.320298 0.309069 0.401012 -0.734052 0.371741 -0.744204 0.396204 0.382868 0.339486 -0.710089 0.418075 -0.746944 0.416551 -0.728469 0.318101 -0.749032 0.377174 0.381480 -0.748804 0.406527 0.334281 -0.780218 0.411369 0.354657 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 0.002918 0.020557 -0.008514 0.017055 -0.010095 -0.009356 0.009622 -0.007996 -0.014191 -0.00000 -1.05341302e+00 1.48675908e-01 3.16999774e-01 1.00925315e+02 -4.99083605e-01 9.99037344e+01 -1.03413714e+00 1.11059615e+00 9.57571803e+01 -0.0007 -0.0001 0.0003 5.2826 8.6025 14.0970 27.0615 32.7107 41.1167 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 26.9293 31.7618 41.0076 46.9368 60.4982 65.6160 76.1270 82.5401 89.6778 160.9054 176.4571 183.0475 190.4274 192.0382 203.4721 205.0018 211.9239 218.4264 224.3716 227.4832 240.4711 259.2351 260.5451 267.9175 276.8945 290.6079 304.8129 389.4786 413.6146 434.3813 453.7766 467.6183 503.1357 520.1061 558.2430 569.5785 599.5574 633.3957 652.6233 680.3391 718.4942 735.8007 748.7089 784.8096 807.8439 851.9446 867.0494 902.4005 1600.2715 1603.8286 1612.9853 1614.9177 1624.7264 1633.2612 1650.7671 1652.3033 1661.4226 3257.8271 3302.3220 3320.3721 3380.5254 3427.9114 3435.6640 3466.8429 3516.4497 3520.2465 3533.4911 3558.6790 3568.8806 3817.9654 3827.7199 3828.9634 3829.5307 3832.4792 3836.1985 5.6797 5.3620 4.9885 5.9603 6.3361 6.2945 6.4608 6.6757 6.7218 2.1368 4.6477 3.8827 6.8859 4.5820 3.3811 1.5265 3.4509 3.4000 3.2882 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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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; 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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; 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 CONF70 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 45 599.8205173732 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) -0.0254404358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979229 0.000000 0.979555 1.538430 0.000000 4.503183 5.294901 3.818102 0.000000 3.016357 3.952632 2.978268 3.481219 0.000000 3.002444 2.168573 3.202177 6.924736 5.566112 0.000000 4.089821 4.190275 3.470606 5.253325 4.570763 3.936828 0.000000 3.839921 3.748642 3.396529 5.857708 4.806500 3.116857 0.977731 0.000000 3.689574 3.236834 3.693120 7.018816 5.377386 1.814550 2.836770 1.873941 0.000000 3.259475 2.987154 3.401867 6.697458 4.641292 2.175434 2.947411 2.122881 0.988801 0.000000 4.054555 4.326668 3.525750 5.076338 3.951201 4.340398 0.978932 1.544506 3.137649 2.940830 0.000000 4.590983 4.104755 4.648686 7.934915 6.161814 2.443606 3.445475 2.487483 0.965162 1.562627 3.714319 0.000000 3.774496 4.687584 3.540530 3.239940 0.965963 6.149826 4.486836 4.896259 5.752532 5.059138 3.785328 6.509733 0.000000 3.777004 4.684300 3.327256 2.289414 1.546039 6.195589 4.337000 4.860838 5.904688 5.341052 3.782224 6.727070 0.985315 0.000000 4.324178 5.103575 3.572761 0.965128 3.143003 6.541338 4.446191 5.119745 6.414346 6.094162 4.215207 7.294984 2.749261 1.767262 0.000000 3.676226 4.351878 2.817891 1.549635 3.194165 5.672022 3.735136 4.349039 5.615011 5.386953 3.664067 6.515817 2.999438 2.117798 0.984233 0.000000 2.830482 1.864780 3.129764 6.863343 5.699881 0.981122 4.613988 3.895706 2.779927 3.020932 5.019681 3.416289 6.367153 6.355134 6.612497 5.743225 0.000000 3.335001 2.385323 3.838283 7.614309 6.168391 1.544164 5.407056 4.627160 3.231908 3.375015 5.736008 3.689074 6.907448 6.992996 7.392362 6.563798 0.964984 0.000000 2.803588 3.002753 3.156727 6.050250 3.286399 3.362437 3.607045 3.164358 2.727940 1.758293 3.154193 3.257516 3.800220 4.324068 5.497644 5.007847 3.890319 4.138132 0.000000 1.831063 2.155157 2.257755 5.351373 2.804930 3.062579 3.591251 3.219428 2.903021 2.083449 3.257149 3.635784 3.460372 3.848951 4.900309 4.366286 3.391054 3.728089 0.982821 0.000000 3.227764 3.590283 3.331861 5.678630 2.966264 3.987578 3.148816 2.929847 3.054981 2.171257 2.488362 3.575046 3.249143 3.795721 5.019781 4.613508 4.576140 4.951483 0.977478 1.550449 0.000000 2.809246 3.149288 1.833473 3.176610 3.726837 4.084597 2.718459 3.074963 4.168935 4.147583 3.016799 5.091569 3.842660 3.269378 2.735842 1.760256 4.187547 5.079931 4.264686 3.601758 4.082005 0.000000 3.119052 3.355606 2.242762 3.861286 3.907651 3.831175 1.732229 2.166851 3.525162 3.561141 2.136392 4.388489 3.938953 3.509613 3.223888 2.328326 4.162638 5.056315 3.884947 3.418769 3.601493 0.990674 0.000000 3.351022 3.485181 2.419165 3.626263 4.644418 4.205214 3.183000 3.475669 4.494967 4.658098 3.697701 5.392904 4.777635 4.145537 3.328085 2.358908 4.209948 5.146739 5.022387 4.344808 4.919575 0.965255 1.563531 0.000000 4.314110 4.846568 4.029514 5.093595 3.035420 5.313557 2.797561 3.141245 4.165867 3.549458 1.827144 4.667630 2.726915 3.139042 4.252555 4.052462 5.925888 6.481959 2.822175 3.114673 1.856585 4.019444 3.435391 4.905010 0.000000 4.020951 4.717234 3.728612 4.327547 2.178214 5.580924 3.294809 3.706072 4.708400 4.042883 2.402542 5.328177 1.749793 2.224391 3.545910 3.493002 6.055156 6.619865 3.033570 3.080427 2.167146 3.796673 3.441031 4.740841 0.987376 0.000000 5.235226 5.771986 4.984252 5.740757 3.658557 6.155914 3.509647 3.875125 4.874354 4.252380 2.538231 5.245607 3.217473 3.714810 4.881373 4.810149 6.811896 7.327628 3.493849 3.929350 2.522447 4.925412 4.318546 5.799627 0.964749 1.564775 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:-.6032,-1.3332,-1.3833;-1.5369,-1.5069,-1.1449;-.1224,-1.4711,-.541;3.5704,-2.2488,.0385;1.9678,.1566,-1.9017;-3.1817,-.7124,.024;-.1856,.8062,2.0773;-1.0992,.8557,1.7324;-2.6728,.8862,.7153;-2.1647,1.2084,-.0695;.3298,1.3837,1.478;-3.3354,1.5623,.9032;2.6785,.5315,-1.3656;2.9429,-.1949,-.7546;3.3061,-1.4233,.4629;2.3775,-1.5676,.7557;-3.2469,-1.5919,-.406;-3.9215,-1.4874,-1.0881;-1.0114,1.4405,-1.3762;-.7806,.488,-1.4501;-.2587,1.839,-.8965;.6546,-1.5935,1.1152;.3398,-.752,1.5325;.3382,-2.3084,1.6814;1.2163,2.2668,.1466;1.8377,1.696,-.3662;1.6125,3.1459,.1773; 0.9274481 0.5461146 0.4869113 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= 2.08D-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 -688.325774697713 -688.325774697681 0.000000000032 -688.325774698 2 6.859563459425e+02 -2.826934459790e+03 8.528470827881e+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. PT87.100S Sat Oct 1 18:25:21 2022 -19.12910 -19.12907 -19.12791 -19.12378 -19.12361 -19.12303 -19.11653 -19.11383 -19.11191 -1.02844 -1.02209 -1.01948 -1.01327 -1.00934 -1.00437 -1.00093 -0.99582 -0.99002 -0.54469 -0.54000 -0.53848 -0.53382 -0.52920 -0.52752 -0.52354 -0.52325 -0.51629 -0.43595 -0.42898 -0.41814 -0.40539 -0.40240 -0.39733 -0.38804 -0.38767 -0.37110 -0.32980 -0.32755 -0.32601 -0.32413 -0.32213 -0.32123 -0.32006 -0.31759 -0.31139 0.00326 0.03445 0.04537 0.05513 0.07084 0.07723 0.09023 0.10270 0.10519 0.11817 0.12861 0.12997 0.13421 0.14102 0.15125 0.15622 0.15976 0.16592 0.17189 0.17813 0.18522 0.18556 0.19191 0.19934 0.21382 0.21964 0.22287 0.22634 0.23122 0.24057 0.24654 0.24964 0.25458 0.26024 0.26681 0.27319 0.27586 0.27896 0.28058 0.28388 0.29059 0.29435 0.30426 0.31782 0.33109 0.36218 0.37799 0.39952 0.40762 0.45051 0.45604 0.45998 0.46824 0.51052 0.51515 0.52139 0.53532 0.53732 0.54809 0.55494 0.56295 0.57714 0.59104 0.59642 0.60581 0.61396 0.62948 0.63219 0.65166 0.67193 0.68056 0.70055 0.92052 0.93727 0.94013 0.97364 0.97915 0.98276 0.99446 1.00107 1.00619 1.01372 1.02757 1.04008 1.05034 1.05607 1.06065 1.06887 1.07272 1.07647 1.08953 1.09154 1.10395 1.10768 1.11962 1.12073 1.13469 1.14170 1.16049 1.21347 1.23050 1.24824 1.25883 1.27768 1.28127 1.29201 1.30178 1.31644 1.32135 1.33451 1.34597 1.35754 1.36385 1.38339 1.40831 1.40967 1.42249 1.43164 1.43930 1.45850 1.47321 1.48517 1.50787 1.51595 1.54123 1.56936 1.58965 1.59305 1.59736 1.61432 1.63200 1.65120 1.65863 1.67216 1.71324 1.71910 1.73795 1.73874 1.75451 1.76591 1.78275 1.80080 1.83695 1.84352 2.02401 2.02472 2.03121 2.04428 2.05122 2.07792 2.19529 2.25003 2.28013 2.28893 2.31339 2.34572 2.35182 2.35667 2.38052 2.39145 2.43860 2.46664 2.53796 2.56964 2.57309 2.58320 2.62043 2.63935 2.68644 2.69644 2.70928 2.71495 2.73855 2.75022 2.76499 2.78273 2.79943 2.80431 2.83516 2.87026 3.06886 3.07483 3.07844 3.08679 3.09241 3.09321 3.10379 3.11690 3.12805 3.13067 3.14184 3.15253 3.15901 3.16788 3.16943 3.18334 3.18636 3.21079 3.29474 3.29965 3.30355 3.32043 3.32553 3.34541 3.35174 3.36072 3.37032 3.67752 3.69243 3.69629 3.71479 3.73162 3.73939 3.74907 3.75774 3.77278 3.90035 3.90336 3.90920 3.91920 3.93070 3.93563 3.94088 3.94639 3.96322 4.99682 5.00423 5.01848 5.02055 5.02328 5.05132 5.06121 5.07097 5.08564 5.34680 5.37207 5.39207 5.40614 5.43634 5.44238 5.45850 5.48738 5.51494 5.65417 5.65688 5.66087 5.67179 5.68087 5.68522 5.70597 5.74142 5.77013 49.87128 49.87400 49.89339 49.91043 49.92462 49.92838 49.93784 49.94299 49.97794 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 -0.789331 0.399426 0.392824 0.320298 0.309068 0.401012 -0.734052 0.371741 -0.744204 0.396204 0.382868 0.339486 -0.710088 0.418075 -0.746943 0.416551 -0.728468 0.318100 -0.749031 0.377174 0.381480 -0.748805 0.406528 0.334281 -0.780218 0.411369 0.354657 -0.00000 -2.6775 0.3779 0.8057 2.8215 -55.9111 -48.7462 -74.0279 -9.4667 -0.7900 0.2812 3.6506 10.8156 -14.4662 -9.4667 -0.7900 0.2812 -107.0159 20.3835 -3.9711 40.0856 9.1432 -16.8447 -12.1375 -20.9449 23.6990 -6.3085 -1533.0422 -620.0487 -640.9402 -138.9372 55.5108 -44.3525 -12.6656 -1.8464 -27.8161 -310.7086 -382.0436 -238.4122 108.9757 -12.0967 10.0385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3257747 RMSD=8.627e-09 Dipole=0.3900917,0.7288973,-0.7408167 Quadrupole=1.5356476,0.5136617,-2.0493093,11.7930787,0.7247348,0.874175 PG=C01 [X(H18O9)] 0 0.484239393 -1.5117745814 -1.2424542018 0 0.6904462762 -1.0646840996 -2.0889049208 0 -0.3957054081 -1.1541169909 -1.0030667715 0 -3.0410012937 -2.6017009923 1.3389005812 0 0.3809875783 -2.0859830893 1.7169432886 0 1.156228537 0.879440765 -2.9292239628 0 -0.8700966062 2.0530814106 0.2354542551 0 -0.1589297382 2.1840583414 -0.4226071927 0 1.3202118611 2.0671408787 -1.5672149141 0 1.7737304257 1.4651362085 -0.9271840839 0 -0.4043123841 1.7252683599 1.0316274634 0 1.8942011011 2.8367514963 -1.6660760864 0 -0.1245871136 -1.7632386228 2.4741187004 0 -1.0661637054 -1.8143870225 2.1883527222 0 -2.7407747202 -1.7317823528 1.6297216499 0 -2.5575669871 -1.2304896542 0.8027664586 0 0.9931185082 0.105118286 -3.5092421955 0 1.8429638939 -0.0765000825 -3.9287315968 0 2.2091492787 0.1751783784 0.1854757542 0 1.6199638034 -0.4923947488 -0.2306307143 0 1.7337011167 0.452726432 0.9931754038 0 -1.9608407589 -0.3033053169 -0.5693667049 0 -1.6220511865 0.5899476509 -0.3071522714 0 -2.578602144 -0.1532784746 -1.2957140855 0 0.53829769 0.8788847359 2.3482802069 0 0.2611007889 -0.0566675552 2.4993260426 0 0.8057943254 1.2283683105 3.2067943344 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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; 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 CONF70 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 45 599.8205173732 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) -0.0254404358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979229 0.000000 0.979555 1.538430 0.000000 4.503183 5.294901 3.818102 0.000000 3.016357 3.952632 2.978268 3.481219 0.000000 3.002444 2.168573 3.202177 6.924736 5.566112 0.000000 4.089821 4.190275 3.470606 5.253325 4.570763 3.936828 0.000000 3.839921 3.748642 3.396529 5.857708 4.806500 3.116857 0.977731 0.000000 3.689574 3.236834 3.693120 7.018816 5.377386 1.814550 2.836770 1.873941 0.000000 3.259475 2.987154 3.401867 6.697458 4.641292 2.175434 2.947411 2.122881 0.988801 0.000000 4.054555 4.326668 3.525750 5.076338 3.951201 4.340398 0.978932 1.544506 3.137649 2.940830 0.000000 4.590983 4.104755 4.648686 7.934915 6.161814 2.443606 3.445475 2.487483 0.965162 1.562627 3.714319 0.000000 3.774496 4.687584 3.540530 3.239940 0.965963 6.149826 4.486836 4.896259 5.752532 5.059138 3.785328 6.509733 0.000000 3.777004 4.684300 3.327256 2.289414 1.546039 6.195589 4.337000 4.860838 5.904688 5.341052 3.782224 6.727070 0.985315 0.000000 4.324178 5.103575 3.572761 0.965128 3.143003 6.541338 4.446191 5.119745 6.414346 6.094162 4.215207 7.294984 2.749261 1.767262 0.000000 3.676226 4.351878 2.817891 1.549635 3.194165 5.672022 3.735136 4.349039 5.615011 5.386953 3.664067 6.515817 2.999438 2.117798 0.984233 0.000000 2.830482 1.864780 3.129764 6.863343 5.699881 0.981122 4.613988 3.895706 2.779927 3.020932 5.019681 3.416289 6.367153 6.355134 6.612497 5.743225 0.000000 3.335001 2.385323 3.838283 7.614309 6.168391 1.544164 5.407056 4.627160 3.231908 3.375015 5.736008 3.689074 6.907448 6.992996 7.392362 6.563798 0.964984 0.000000 2.803588 3.002753 3.156727 6.050250 3.286399 3.362437 3.607045 3.164358 2.727940 1.758293 3.154193 3.257516 3.800220 4.324068 5.497644 5.007847 3.890319 4.138132 0.000000 1.831063 2.155157 2.257755 5.351373 2.804930 3.062579 3.591251 3.219428 2.903021 2.083449 3.257149 3.635784 3.460372 3.848951 4.900309 4.366286 3.391054 3.728089 0.982821 0.000000 3.227764 3.590283 3.331861 5.678630 2.966264 3.987578 3.148816 2.929847 3.054981 2.171257 2.488362 3.575046 3.249143 3.795721 5.019781 4.613508 4.576140 4.951483 0.977478 1.550449 0.000000 2.809246 3.149288 1.833473 3.176610 3.726837 4.084597 2.718459 3.074963 4.168935 4.147583 3.016799 5.091569 3.842660 3.269378 2.735842 1.760256 4.187547 5.079931 4.264686 3.601758 4.082005 0.000000 3.119052 3.355606 2.242762 3.861286 3.907651 3.831175 1.732229 2.166851 3.525162 3.561141 2.136392 4.388489 3.938953 3.509613 3.223888 2.328326 4.162638 5.056315 3.884947 3.418769 3.601493 0.990674 0.000000 3.351022 3.485181 2.419165 3.626263 4.644418 4.205214 3.183000 3.475669 4.494967 4.658098 3.697701 5.392904 4.777635 4.145537 3.328085 2.358908 4.209948 5.146739 5.022387 4.344808 4.919575 0.965255 1.563531 0.000000 4.314110 4.846568 4.029514 5.093595 3.035420 5.313557 2.797561 3.141245 4.165867 3.549458 1.827144 4.667630 2.726915 3.139042 4.252555 4.052462 5.925888 6.481959 2.822175 3.114673 1.856585 4.019444 3.435391 4.905010 0.000000 4.020951 4.717234 3.728612 4.327547 2.178214 5.580924 3.294809 3.706072 4.708400 4.042883 2.402542 5.328177 1.749793 2.224391 3.545910 3.493002 6.055156 6.619865 3.033570 3.080427 2.167146 3.796673 3.441031 4.740841 0.987376 0.000000 5.235226 5.771986 4.984252 5.740757 3.658557 6.155914 3.509647 3.875125 4.874354 4.252380 2.538231 5.245607 3.217473 3.714810 4.881373 4.810149 6.811896 7.327628 3.493849 3.929350 2.522447 4.925412 4.318546 5.799627 0.964749 1.564775 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:-.6032,-1.3332,-1.3833;-1.5369,-1.5069,-1.1449;-.1224,-1.4711,-.541;3.5704,-2.2488,.0385;1.9678,.1566,-1.9017;-3.1817,-.7124,.024;-.1856,.8062,2.0773;-1.0992,.8557,1.7324;-2.6728,.8862,.7153;-2.1647,1.2084,-.0695;.3298,1.3837,1.478;-3.3354,1.5623,.9032;2.6785,.5315,-1.3656;2.9429,-.1949,-.7546;3.3061,-1.4233,.4629;2.3775,-1.5676,.7557;-3.2469,-1.5919,-.406;-3.9215,-1.4874,-1.0881;-1.0114,1.4405,-1.3762;-.7806,.488,-1.4501;-.2587,1.839,-.8965;.6546,-1.5935,1.1152;.3398,-.752,1.5325;.3382,-2.3084,1.6814;1.2163,2.2668,.1466;1.8377,1.696,-.3662;1.6125,3.1459,.1773; 0.9274481 0.5461146 0.4869113 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= 2.08D-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 -688.325774697713 -688.325774697687 0.000000000027 -688.325774698 2 6.859563459425e+02 -2.826934459790e+03 8.528470827881e+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 7.6807 161.42 0.0342 0.000 45 46 0.69388 -688.043513666 2 Singlet-A 7.8594 157.75 0.0688 0.000 44 46 0.67180 3 Singlet-A 7.9176 156.59 0.0014 0.000 41 46 -0.12096 42 46 0.27290 43 46 0.60295 4 Singlet-A 7.9400 156.15 0.0291 0.000 40 46 0.11013 42 46 0.57637 42 47 -0.10956 43 46 -0.28527 44 46 -0.13468 5 Singlet-A 7.9906 155.16 0.1362 0.000 40 46 0.53854 40 47 -0.16201 41 46 0.36000 42 46 -0.12566 6 Singlet-A 8.0218 154.56 0.0617 0.000 40 46 -0.36910 41 46 0.52456 41 47 0.18200 43 46 0.12706 7 Singlet-A 8.0702 153.63 0.0195 0.000 38 46 0.24774 39 46 0.62015 8 Singlet-A 8.0898 153.26 0.0243 0.000 38 46 0.61974 39 46 -0.22946 42 46 0.10814 9 Singlet-A 8.1933 151.32 0.2366 0.000 37 46 0.66538 38 48 -0.10133 39 47 0.13826 10 Singlet-A 8.6374 143.54 0.0022 0.000 45 47 0.67691 11 Singlet-A 8.8056 140.80 0.0301 0.000 41 46 0.16795 41 47 -0.39158 41 51 -0.10838 42 47 -0.12131 43 47 -0.21051 44 47 0.40818 45 47 -0.13003 12 Singlet-A 8.8532 140.05 0.0009 0.000 41 46 -0.10673 41 47 0.39011 44 47 0.52100 13 Singlet-A 8.8966 139.36 0.0172 0.000 41 47 -0.13637 42 46 0.19986 42 47 0.54819 42 48 0.22825 42 50 -0.15381 14 Singlet-A 8.9310 138.82 0.0126 0.000 41 47 -0.16840 43 47 0.65019 44 47 0.14514 15 Singlet-A 8.9572 138.42 0.0060 0.000 45 48 0.65508 16 Singlet-A 8.9677 138.26 0.0395 0.000 37 46 -0.13543 37 47 0.17430 38 47 -0.12228 39 46 -0.15485 39 47 0.55519 39 50 0.12503 40 47 -0.11831 17 Singlet-A 9.0458 137.06 0.0116 0.000 39 47 0.10646 40 46 0.18243 40 47 0.61454 40 49 -0.14819 41 47 0.10522 18 Singlet-A 9.0876 136.43 0.0249 0.000 37 46 -0.10572 37 47 -0.20817 37 48 0.10648 38 47 0.18159 38 48 -0.27736 39 48 -0.17201 42 48 -0.13440 43 48 0.35180 44 48 0.17547 45 49 -0.21517 19 Singlet-A 9.0936 136.34 0.0008 0.000 38 47 -0.16842 44 48 0.56151 45 49 0.27648 20 Singlet-A 9.1155 136.01 0.0188 0.000 37 48 0.18395 38 47 0.37453 39 48 -0.15802 43 48 -0.17708 45 49 0.44709 PT2850.600S Sat Oct 1 18:31:19 2022 -19.12910 -19.12907 -19.12791 -19.12378 -19.12361 -19.12303 -19.11653 -19.11383 -19.11191 -1.02844 -1.02209 -1.01948 -1.01327 -1.00934 -1.00437 -1.00093 -0.99582 -0.99002 -0.54469 -0.54000 -0.53848 -0.53382 -0.52920 -0.52752 -0.52354 -0.52325 -0.51629 -0.43595 -0.42898 -0.41814 -0.40539 -0.40240 -0.39733 -0.38804 -0.38767 -0.37110 -0.32980 -0.32755 -0.32601 -0.32413 -0.32213 -0.32123 -0.32006 -0.31759 -0.31139 0.00326 0.03445 0.04537 0.05513 0.07084 0.07723 0.09023 0.10270 0.10519 0.11817 0.12861 0.12997 0.13421 0.14102 0.15125 0.15622 0.15976 0.16592 0.17189 0.17813 0.18522 0.18556 0.19191 0.19934 0.21382 0.21964 0.22287 0.22634 0.23122 0.24057 0.24654 0.24964 0.25458 0.26024 0.26681 0.27319 0.27586 0.27896 0.28058 0.28388 0.29059 0.29435 0.30426 0.31782 0.33109 0.36218 0.37799 0.39952 0.40762 0.45051 0.45604 0.45998 0.46824 0.51052 0.51515 0.52139 0.53532 0.53732 0.54809 0.55494 0.56295 0.57714 0.59104 0.59642 0.60581 0.61396 0.62948 0.63219 0.65166 0.67193 0.68056 0.70055 0.92052 0.93727 0.94013 0.97364 0.97915 0.98276 0.99446 1.00107 1.00619 1.01372 1.02757 1.04008 1.05034 1.05607 1.06065 1.06887 1.07272 1.07647 1.08953 1.09154 1.10395 1.10768 1.11962 1.12073 1.13469 1.14170 1.16049 1.21347 1.23050 1.24824 1.25883 1.27768 1.28127 1.29201 1.30178 1.31644 1.32135 1.33451 1.34597 1.35754 1.36385 1.38339 1.40831 1.40967 1.42249 1.43164 1.43930 1.45850 1.47321 1.48517 1.50787 1.51595 1.54123 1.56936 1.58965 1.59305 1.59736 1.61432 1.63200 1.65120 1.65863 1.67216 1.71324 1.71910 1.73795 1.73874 1.75451 1.76591 1.78275 1.80080 1.83695 1.84352 2.02401 2.02472 2.03121 2.04428 2.05122 2.07792 2.19529 2.25003 2.28013 2.28893 2.31339 2.34572 2.35182 2.35667 2.38052 2.39145 2.43860 2.46664 2.53796 2.56964 2.57309 2.58320 2.62043 2.63935 2.68644 2.69644 2.70928 2.71495 2.73855 2.75022 2.76499 2.78273 2.79943 2.80431 2.83516 2.87026 3.06886 3.07483 3.07844 3.08679 3.09241 3.09321 3.10379 3.11690 3.12805 3.13067 3.14184 3.15253 3.15901 3.16788 3.16943 3.18334 3.18636 3.21079 3.29474 3.29965 3.30355 3.32043 3.32553 3.34541 3.35174 3.36072 3.37032 3.67752 3.69243 3.69629 3.71479 3.73162 3.73939 3.74907 3.75774 3.77278 3.90035 3.90336 3.90920 3.91920 3.93070 3.93563 3.94088 3.94639 3.96322 4.99682 5.00423 5.01848 5.02055 5.02328 5.05132 5.06121 5.07097 5.08564 5.34680 5.37207 5.39207 5.40614 5.43634 5.44238 5.45850 5.48738 5.51494 5.65417 5.65688 5.66087 5.67179 5.68087 5.68522 5.70597 5.74142 5.77013 49.87128 49.87400 49.89339 49.91043 49.92462 49.92838 49.93784 49.94299 49.97794 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 -0.789331 0.399426 0.392824 0.320298 0.309068 0.401012 -0.734052 0.371741 -0.744204 0.396204 0.382868 0.339486 -0.710088 0.418075 -0.746943 0.416551 -0.728468 0.318100 -0.749031 0.377174 0.381480 -0.748805 0.406528 0.334281 -0.780218 0.411369 0.354657 -0.00000 -2.6775 0.3779 0.8057 2.8215 -55.9111 -48.7462 -74.0279 -9.4667 -0.7900 0.2812 3.6506 10.8156 -14.4662 -9.4667 -0.7900 0.2812 -107.0159 20.3835 -3.9711 40.0856 9.1432 -16.8447 -12.1375 -20.9449 23.6990 -6.3085 -1533.0422 -620.0487 -640.9402 -138.9372 55.5108 -44.3525 -12.6656 -1.8464 -27.8161 -310.7086 -382.0436 -238.4122 108.9757 -12.0967 10.0385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3257747 RMSD=8.627e-09 PG=C01 [X(H18O9)] 0 0.484239393 -1.5117745814 -1.2424542018 0 0.6904462762 -1.0646840996 -2.0889049208 0 -0.3957054081 -1.1541169909 -1.0030667715 0 -3.0410012937 -2.6017009923 1.3389005812 0 0.3809875783 -2.0859830893 1.7169432886 0 1.156228537 0.879440765 -2.9292239628 0 -0.8700966062 2.0530814106 0.2354542551 0 -0.1589297382 2.1840583414 -0.4226071927 0 1.3202118611 2.0671408787 -1.5672149141 0 1.7737304257 1.4651362085 -0.9271840839 0 -0.4043123841 1.7252683599 1.0316274634 0 1.8942011011 2.8367514963 -1.6660760864 0 -0.1245871136 -1.7632386228 2.4741187004 0 -1.0661637054 -1.8143870225 2.1883527222 0 -2.7407747202 -1.7317823528 1.6297216499 0 -2.5575669871 -1.2304896542 0.8027664586 0 0.9931185082 0.105118286 -3.5092421955 0 1.8429638939 -0.0765000825 -3.9287315968 0 2.2091492787 0.1751783784 0.1854757542 0 1.6199638034 -0.4923947488 -0.2306307143 0 1.7337011167 0.452726432 0.9931754038 0 -1.9608407589 -0.3033053169 -0.5693667049 0 -1.6220511865 0.5899476509 -0.3071522714 0 -2.578602144 -0.1532784746 -1.2957140855 0 0.53829769 0.8788847359 2.3482802069 0 0.2611007889 -0.0566675552 2.4993260426 0 0.8057943254 1.2283683105 3.2067943344 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:.4842,-1.5118,-1.2425;.6904,-1.0647,-2.0889;-.3957,-1.1541,-1.0031;-3.041,-2.6017,1.3389;.381,-2.086,1.7169;1.1562,.8794,-2.9292;-.8701,2.0531,.2355;-.1589,2.1841,-.4226;1.3202,2.0671,-1.5672;1.7737,1.4651,-.9272;-.4043,1.7253,1.0316;1.8942,2.8368,-1.6661;-.1246,-1.7632,2.4741;-1.0662,-1.8144,2.1884;-2.7408,-1.7318,1.6297;-2.5576,-1.2305,.8028;.9931,.1051,-3.5092;1.843,-.0765,-3.9287;2.2091,.1752,.1855;1.62,-.4924,-.2306;1.7337,.4527,.9932;-1.9608,-.3033,-.5694;-1.6221,.5899,-.3072;-2.5786,-.1533,-1.2957;.5383,.8789,2.3483;.2611,-.0567,2.4993;.8058,1.2284,3.2068; 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 CONF70 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 45 599.8205173732 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) -0.0254404358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979229 0.000000 0.979555 1.538430 0.000000 4.503183 5.294901 3.818102 0.000000 3.016357 3.952632 2.978268 3.481219 0.000000 3.002444 2.168573 3.202177 6.924736 5.566112 0.000000 4.089821 4.190275 3.470606 5.253325 4.570763 3.936828 0.000000 3.839921 3.748642 3.396529 5.857708 4.806500 3.116857 0.977731 0.000000 3.689574 3.236834 3.693120 7.018816 5.377386 1.814550 2.836770 1.873941 0.000000 3.259475 2.987154 3.401867 6.697458 4.641292 2.175434 2.947411 2.122881 0.988801 0.000000 4.054555 4.326668 3.525750 5.076338 3.951201 4.340398 0.978932 1.544506 3.137649 2.940830 0.000000 4.590983 4.104755 4.648686 7.934915 6.161814 2.443606 3.445475 2.487483 0.965162 1.562627 3.714319 0.000000 3.774496 4.687584 3.540530 3.239940 0.965963 6.149826 4.486836 4.896259 5.752532 5.059138 3.785328 6.509733 0.000000 3.777004 4.684300 3.327256 2.289414 1.546039 6.195589 4.337000 4.860838 5.904688 5.341052 3.782224 6.727070 0.985315 0.000000 4.324178 5.103575 3.572761 0.965128 3.143003 6.541338 4.446191 5.119745 6.414346 6.094162 4.215207 7.294984 2.749261 1.767262 0.000000 3.676226 4.351878 2.817891 1.549635 3.194165 5.672022 3.735136 4.349039 5.615011 5.386953 3.664067 6.515817 2.999438 2.117798 0.984233 0.000000 2.830482 1.864780 3.129764 6.863343 5.699881 0.981122 4.613988 3.895706 2.779927 3.020932 5.019681 3.416289 6.367153 6.355134 6.612497 5.743225 0.000000 3.335001 2.385323 3.838283 7.614309 6.168391 1.544164 5.407056 4.627160 3.231908 3.375015 5.736008 3.689074 6.907448 6.992996 7.392362 6.563798 0.964984 0.000000 2.803588 3.002753 3.156727 6.050250 3.286399 3.362437 3.607045 3.164358 2.727940 1.758293 3.154193 3.257516 3.800220 4.324068 5.497644 5.007847 3.890319 4.138132 0.000000 1.831063 2.155157 2.257755 5.351373 2.804930 3.062579 3.591251 3.219428 2.903021 2.083449 3.257149 3.635784 3.460372 3.848951 4.900309 4.366286 3.391054 3.728089 0.982821 0.000000 3.227764 3.590283 3.331861 5.678630 2.966264 3.987578 3.148816 2.929847 3.054981 2.171257 2.488362 3.575046 3.249143 3.795721 5.019781 4.613508 4.576140 4.951483 0.977478 1.550449 0.000000 2.809246 3.149288 1.833473 3.176610 3.726837 4.084597 2.718459 3.074963 4.168935 4.147583 3.016799 5.091569 3.842660 3.269378 2.735842 1.760256 4.187547 5.079931 4.264686 3.601758 4.082005 0.000000 3.119052 3.355606 2.242762 3.861286 3.907651 3.831175 1.732229 2.166851 3.525162 3.561141 2.136392 4.388489 3.938953 3.509613 3.223888 2.328326 4.162638 5.056315 3.884947 3.418769 3.601493 0.990674 0.000000 3.351022 3.485181 2.419165 3.626263 4.644418 4.205214 3.183000 3.475669 4.494967 4.658098 3.697701 5.392904 4.777635 4.145537 3.328085 2.358908 4.209948 5.146739 5.022387 4.344808 4.919575 0.965255 1.563531 0.000000 4.314110 4.846568 4.029514 5.093595 3.035420 5.313557 2.797561 3.141245 4.165867 3.549458 1.827144 4.667630 2.726915 3.139042 4.252555 4.052462 5.925888 6.481959 2.822175 3.114673 1.856585 4.019444 3.435391 4.905010 0.000000 4.020951 4.717234 3.728612 4.327547 2.178214 5.580924 3.294809 3.706072 4.708400 4.042883 2.402542 5.328177 1.749793 2.224391 3.545910 3.493002 6.055156 6.619865 3.033570 3.080427 2.167146 3.796673 3.441031 4.740841 0.987376 0.000000 5.235226 5.771986 4.984252 5.740757 3.658557 6.155914 3.509647 3.875125 4.874354 4.252380 2.538231 5.245607 3.217473 3.714810 4.881373 4.810149 6.811896 7.327628 3.493849 3.929350 2.522447 4.925412 4.318546 5.799627 0.964749 1.564775 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:-.6032,-1.3332,-1.3833;-1.5369,-1.5069,-1.1449;-.1224,-1.4711,-.541;3.5704,-2.2488,.0385;1.9678,.1566,-1.9017;-3.1817,-.7124,.024;-.1856,.8062,2.0773;-1.0992,.8557,1.7324;-2.6728,.8862,.7153;-2.1647,1.2084,-.0695;.3298,1.3837,1.478;-3.3354,1.5623,.9032;2.6785,.5315,-1.3656;2.9429,-.1949,-.7546;3.3061,-1.4233,.4629;2.3775,-1.5676,.7557;-3.2469,-1.5919,-.406;-3.9215,-1.4874,-1.0881;-1.0114,1.4405,-1.3762;-.7806,.488,-1.4501;-.2587,1.839,-.8965;.6546,-1.5935,1.1152;.3398,-.752,1.5325;.3382,-2.3084,1.6814;1.2163,2.2668,.1466;1.8377,1.696,-.3662;1.6125,3.1459,.1773; 0.9274481 0.5461146 0.4869113 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= 1.26D-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 -688.332834844934 -688.350241322441 -0.017406477507 -688.350320103780 -0.000078781338 -688.350335036725 -0.000014932946 -688.350343072155 -0.000008035430 -688.350343132210 -0.000000060055 -688.350343145457 -0.000000013247 -688.350343145799 -0.000000000341 -688.350343146 8 6.858956136126e+02 -2.827133146330e+03 8.530819332094e+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. PT845.900S Sat Oct 1 18:33:06 2022 -19.12869 -19.12865 -19.12759 -19.12353 -19.12347 -19.12284 -19.11646 -19.11358 -19.11172 -1.02744 -1.02102 -1.01855 -1.01223 -1.00822 -1.00321 -0.99982 -0.99478 -0.98884 -0.54353 -0.53889 -0.53739 -0.53271 -0.52806 -0.52640 -0.52237 -0.52219 -0.51512 -0.43598 -0.42902 -0.41824 -0.40555 -0.40258 -0.39752 -0.38832 -0.38776 -0.37132 -0.33001 -0.32776 -0.32615 -0.32433 -0.32241 -0.32143 -0.32024 -0.31777 -0.31158 0.00242 0.03309 0.04356 0.05372 0.06910 0.07554 0.08923 0.10143 0.10384 0.11696 0.12750 0.12918 0.13351 0.13957 0.14944 0.15449 0.15781 0.16423 0.16947 0.17595 0.18218 0.18344 0.18922 0.19615 0.21022 0.21589 0.21966 0.22339 0.22669 0.23559 0.24160 0.24631 0.25147 0.25527 0.26265 0.26899 0.27352 0.27596 0.27797 0.27981 0.28699 0.29212 0.29973 0.31149 0.32407 0.34829 0.36551 0.37866 0.38832 0.42278 0.43749 0.44362 0.44938 0.47660 0.48788 0.49490 0.50130 0.50323 0.51117 0.51818 0.52591 0.53308 0.54069 0.55683 0.56082 0.56870 0.57148 0.57606 0.58576 0.59683 0.61269 0.62162 0.62940 0.63681 0.64686 0.65541 0.65987 0.67231 0.68608 0.70263 0.70900 0.72239 0.72961 0.74038 0.74396 0.75558 0.77245 0.77784 0.78863 0.80802 0.82256 0.83307 0.83763 0.84670 0.85617 0.86236 0.86496 0.87601 0.88047 0.88602 0.90269 0.90451 0.91468 0.91759 0.92417 0.93049 0.93920 0.94573 0.95964 0.97371 0.97847 0.97989 0.98643 0.99518 1.00376 1.01553 1.01619 1.02010 1.02735 1.03901 1.04451 1.04914 1.05988 1.06327 1.06917 1.07269 1.08615 1.09557 1.10242 1.10945 1.11479 1.12473 1.12686 1.13571 1.14993 1.16764 1.17850 1.18548 1.18882 1.20340 1.20940 1.23028 1.23838 1.25574 1.26610 1.27196 1.27882 1.28789 1.30257 1.30646 1.31563 1.33435 1.33984 1.35036 1.35903 1.37622 1.39303 1.39930 1.40692 1.41578 1.43897 1.44487 1.46514 1.47337 1.47914 1.49464 1.51613 1.53176 1.54018 1.54568 1.56159 1.57310 1.57986 1.58872 1.59708 1.60961 1.62628 1.63356 1.64128 1.66956 1.69761 1.70934 1.74153 1.75831 1.78202 1.80376 1.81805 1.86030 1.87605 1.89508 1.91243 1.94664 2.00300 2.03413 2.08412 2.13102 2.14748 2.17458 2.21098 2.22808 2.24032 2.25055 2.29183 2.29525 2.30617 2.33046 2.34716 2.69299 2.69884 2.71892 2.72750 2.73887 2.74539 2.75811 2.77304 2.78977 2.81548 2.84417 2.85397 2.86829 2.87223 2.91911 2.93888 2.95830 3.00010 3.08815 3.11344 3.13278 3.13472 3.15699 3.16374 3.18523 3.18849 3.22200 3.22854 3.25948 3.26196 3.27463 3.28193 3.29698 3.31610 3.32076 3.34457 3.35379 3.35894 3.36429 3.38726 3.39167 3.40335 3.41230 3.43464 3.44086 3.44314 3.46312 3.47157 3.48136 3.49011 3.50609 3.50981 3.51693 3.52353 3.54370 3.54985 3.56755 3.57438 3.58684 3.59086 3.61655 3.62260 3.65147 3.77788 3.80380 3.82005 3.82681 3.84229 3.88044 3.91692 3.94269 3.97965 4.01964 4.03984 4.05388 4.05798 4.07572 4.08006 4.11350 4.15055 4.15505 4.16119 4.16780 4.18587 4.19349 4.20685 4.22246 4.24226 4.24664 4.27478 4.30765 4.31988 4.33837 4.35257 4.36822 4.37379 4.39090 4.41578 4.43298 4.63365 4.63731 4.64593 4.64793 4.65718 4.68057 4.74442 4.75511 4.79579 4.83113 4.85174 4.85736 4.86765 4.87989 4.89255 4.90156 4.92933 4.93594 5.01360 5.02103 5.03188 5.04183 5.04965 5.05608 5.10717 5.13660 5.14784 5.15994 5.18648 5.19586 5.19725 5.20568 5.22356 5.23412 5.26753 5.27188 5.27404 5.28369 5.29411 5.29868 5.30929 5.31949 5.34162 5.34876 5.35478 5.35876 5.36451 5.37213 5.38355 5.38943 5.39773 5.40761 5.41825 5.41957 5.42791 5.43481 5.45178 5.46810 5.48732 5.49564 5.53910 5.56273 5.57401 5.57792 5.58007 5.59128 5.59600 5.59878 5.60274 5.60621 5.61983 5.62268 5.64023 5.65489 5.68872 5.70461 5.70482 5.72883 5.73496 5.75662 5.76896 5.78977 5.79900 5.81463 5.87222 5.89148 5.90119 5.91676 5.94398 5.95802 6.93408 6.93680 6.94932 6.97047 6.97146 6.97631 6.99655 7.00193 7.00612 7.01893 7.02013 7.04240 7.05704 7.06830 7.09162 7.11079 7.11897 7.16626 14.35064 14.36455 14.37120 14.37211 14.37933 14.38293 14.38603 14.39109 14.39209 14.39483 14.40079 14.40593 14.41262 14.41546 14.41978 14.43134 14.44603 14.44835 14.45186 14.46654 14.47156 14.47998 14.48550 14.49611 14.50363 14.53043 14.54043 14.66769 14.67587 14.67857 14.68027 14.68558 14.68947 14.69750 14.70960 14.72124 15.05020 15.05566 15.06669 15.06936 15.07362 15.07425 15.08108 15.08456 15.09453 50.00459 50.01248 50.02133 50.02420 50.04118 50.04870 50.05633 50.08633 50.09139 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 -0.832855 0.421081 0.423517 0.293972 0.291777 0.459499 -0.816301 0.400710 -0.765410 0.475096 0.408069 0.288713 -0.745437 0.473291 -0.806085 0.489229 -0.757085 0.288324 -0.819292 0.415713 0.396344 -0.770086 0.483895 0.298069 -0.760762 0.460217 0.305797 -0.00000 -2.5082 0.3838 0.8310 2.6700 -55.2161 -48.4507 -72.8774 -8.9546 -0.8066 0.2190 3.6319 10.3974 -14.0293 -8.9546 -0.8066 0.2190 -101.3349 20.1419 -3.7681 38.5163 9.1544 -16.1452 -12.1676 -20.2551 22.8299 -6.1431 -1519.8047 -617.5844 -630.8815 -134.5303 53.4451 -40.2708 -13.0261 -1.4113 -26.7337 -308.5699 -378.2073 -236.2922 105.8772 -11.8190 10.1556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3503431 RMSD=8.914e-09 Dipole=0.3517528,0.7113743,-0.6882677 Quadrupole=1.4031285,0.4008295,-1.803958,11.3491331,0.7056051,0.7983528 PG=C01 [X(H18O9)] 0 0.484239393 -1.5117745814 -1.2424542018 0 0.6904462762 -1.0646840996 -2.0889049208 0 -0.3957054081 -1.1541169909 -1.0030667715 0 -3.0410012937 -2.6017009923 1.3389005812 0 0.3809875783 -2.0859830893 1.7169432886 0 1.156228537 0.879440765 -2.9292239628 0 -0.8700966062 2.0530814106 0.2354542551 0 -0.1589297382 2.1840583414 -0.4226071927 0 1.3202118611 2.0671408787 -1.5672149141 0 1.7737304257 1.4651362085 -0.9271840839 0 -0.4043123841 1.7252683599 1.0316274634 0 1.8942011011 2.8367514963 -1.6660760864 0 -0.1245871136 -1.7632386228 2.4741187004 0 -1.0661637054 -1.8143870225 2.1883527222 0 -2.7407747202 -1.7317823528 1.6297216499 0 -2.5575669871 -1.2304896542 0.8027664586 0 0.9931185082 0.105118286 -3.5092421955 0 1.8429638939 -0.0765000825 -3.9287315968 0 2.2091492787 0.1751783784 0.1854757542 0 1.6199638034 -0.4923947488 -0.2306307143 0 1.7337011167 0.452726432 0.9931754038 0 -1.9608407589 -0.3033053169 -0.5693667049 0 -1.6220511865 0.5899476509 -0.3071522714 0 -2.578602144 -0.1532784746 -1.2957140855 0 0.53829769 0.8788847359 2.3482802069 0 0.2611007889 -0.0566675552 2.4993260426 0 0.8057943254 1.2283683105 3.2067943344