Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF107 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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1332,-1.0739;.62,.9166,-1.5179;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211509/Gau-35054.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211509/" 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 CONF107 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 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 20 22 22 25 25 2 3 5 19 15 13 9 17 8 11 14 24 10 12 16 25 17 14 27 16 23 18 20 21 26 22 23 24 26 27 0.9619 0.9787 1.8281 1.7845 0.9618 0.9776 1.7346 0.9826 0.9618 0.9876 1.8489 1.8106 0.9987 0.9626 1.7563 1.6299 1.7068 0.9748 1.804 0.9808 1.775 0.9637 0.9943 0.9619 1.8255 1.6608 0.9812 0.9773 0.9771 0.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 14 6 6 6 10 10 12 5 5 14 4 4 16 6 6 11 3 3 3 20 20 21 20 20 23 10 10 26 19 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 5 5 11 14 24 14 24 24 10 12 16 12 16 16 14 27 27 16 23 23 11 18 18 20 21 26 21 26 26 23 24 24 26 27 27 25 104.3412 102.4641 95.2048 105.7345 116.307 116.9868 96.0974 110.8776 108.7175 103.6543 115.2932 105.9144 106.129 109.4427 115.6859 103.8435 93.473 96.8072 104.3104 102.8319 97.9548 98.6714 104.2492 101.6484 111.0423 121.4781 91.4118 106.3673 102.4881 122.2882 101.8204 102.1882 104.3839 104.0353 105.9808 102.8283 164.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 9 7 7 9 19 15 7 13 1 1 9 9 7 7 9 19 15 7 13 3 5 6 10 11 14 16 20 23 24 27 3 5 6 10 11 14 16 20 23 24 27 19 13 17 25 17 13 15 22 22 22 25 19 13 17 25 17 13 15 22 22 22 25 7 4 1 7 4 3 1 5 6 1 3 7 4 1 7 4 3 1 5 6 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4362 171.6912 176.8669 181.1441 175.3783 175.1781 175.7364 175.5176 175.6855 169.1112 173.447 184.5763 184.308 179.5846 187.9899 172.2419 175.167 176.9926 183.079 184.9251 175.4754 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 2 2 2 5 5 5 8 8 11 11 24 24 8 8 14 14 24 24 8 8 11 11 14 14 6 6 10 10 12 12 10 10 12 12 16 16 6 6 12 12 16 16 5 5 14 14 4 4 16 16 3 3 21 21 26 26 3 20 21 10 27 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 9 9 9 9 9 9 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 14 27 14 27 20 21 26 20 21 26 5 27 5 27 5 27 6 18 6 18 6 18 20 23 20 23 20 23 4 23 4 23 4 23 11 18 11 18 11 18 26 27 26 27 26 27 10 26 10 26 20 24 20 24 23 24 23 24 23 24 25 25 25 19 19 166.4237 69.9214 61.2516 -35.2506 -169.0689 62.7373 -66.3237 -66.3827 165.4236 36.3626 91.1279 -175.0176 -157.4336 -63.5791 -43.8065 50.048 -164.1935 89.9705 77.0603 -28.7758 -33.6117 -139.4478 -135.3196 120.2819 102.1132 -2.2852 -1.1554 -105.5539 36.7861 -67.4615 146.7419 42.4943 -92.5448 163.2076 -54.6782 48.1861 -170.4304 -67.5661 59.0986 161.9629 111.6686 4.1202 -126.2781 126.1736 -0.0313 -107.5797 137.8122 31.2756 33.895 -72.6416 -166.6388 -61.7644 -60.3018 44.5727 150.4588 43.2616 -73.9193 178.8834 55.4151 -51.7822 -50.7939 61.127 179.9014 -92.3014 18.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 606.3102921483 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= 2.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00169 0.00203 0.00311 0.00411 0.00467 0.00511 0.00572 0.00614 0.00720 0.00818 0.00932 0.01031 0.01148 0.01371 0.01574 0.01818 0.02359 0.02780 0.03287 0.03772 0.03861 0.03979 0.04282 0.04340 0.04409 0.04621 0.04804 0.04812 0.05048 0.05247 0.05345 0.05411 0.05489 0.05632 0.05926 0.06029 0.06159 0.06204 0.06396 0.06670 0.06773 0.06864 0.06953 0.06992 0.07194 0.07295 0.07492 0.07794 0.07819 0.08110 0.08645 0.09152 0.09572 0.10292 0.10517 0.13249 0.43599 0.44764 0.44971 0.46883 0.47734 0.48032 0.49301 0.49822 0.50027 0.50218 0.50777 0.53041 0.54731 0.54972 0.55066 0.55091 0.55148 0.62602 -7.83159132e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82364 1.85587 3.48641 3.38837 1.82385 1.85151 3.34052 1.85918 1.82394 1.86662 3.43338 3.44800 1.87644 1.82359 3.36387 3.22173 3.30402 1.85116 3.46576 1.85696 3.41071 1.82395 1.87405 1.82310 3.48027 3.24743 1.85573 1.85194 1.84944 1.85657 1.83324 1.89245 1.67763 1.85116 2.06182 2.04866 1.85016 1.83260 1.79895 1.90061 2.08136 1.59324 1.85861 1.93012 2.08661 1.82669 1.62607 1.70938 1.83345 1.89991 1.72965 1.77106 1.83498 1.90573 1.89192 2.12762 1.57852 1.85966 1.75267 2.20636 1.80476 1.84109 1.82491 1.84626 1.86536 1.79895 2.88548 2.98217 3.00329 3.04141 3.07422 3.06778 3.08908 3.01757 3.04176 3.09359 3.12893 2.95581 3.08620 3.23950 3.24517 3.11451 3.25979 3.01882 3.10368 3.07908 3.22577 3.23547 3.06261 3.01305 1.31109 1.14662 -0.55534 -3.03685 1.06958 -1.28544 -1.12550 2.98094 0.62591 1.55029 -3.08994 -2.64986 -1.00690 -0.74669 0.89626 -3.03239 1.33490 1.02136 -0.89453 -0.84154 -2.75744 -2.35004 2.06084 1.88030 0.00799 -0.04082 -1.91313 0.69275 -1.24835 2.61532 0.67422 -1.49958 2.84251 -0.64183 1.33405 -2.79904 -0.82316 1.30245 -3.00486 1.82305 -0.07314 -2.18361 2.20339 0.12143 -1.77476 2.41859 0.52017 0.59040 -1.30802 -3.00500 -1.10298 -1.10060 0.80141 2.61787 0.72056 -1.31844 3.06743 1.00398 -0.89333 -0.89665 1.00237 3.09167 -1.63457 0.32101 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00027 -0.00031 -0.00001 -0.00001 -0.00044 0.00003 0.00000 -0.00000 -0.00036 -0.00024 -0.00003 0.00000 -0.00039 0.00039 -0.00004 0.00002 -0.00019 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00039 -0.00019 -0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00055 -0.00001 -0.00003 0.00007 -0.00007 0.00015 -0.00044 0.00027 -0.00003 -0.00015 0.00021 -0.00002 0.00014 -0.00011 -0.00000 -0.00032 -0.00014 0.00000 -0.00019 0.00013 0.00036 -0.00007 0.00017 0.00045 -0.00018 -0.00017 0.00003 0.00018 -0.00017 0.00000 -0.00021 0.00004 -0.00037 0.00008 -0.00006 0.00019 -0.00009 0.00009 -0.00041 -0.00005 0.00013 0.00016 -0.00008 -0.00000 -0.00007 -0.00022 -0.00004 -0.00007 -0.00007 -0.00005 0.00002 0.00011 0.00003 -0.00032 -0.00005 0.00024 -0.00026 0.00010 -0.00062 -0.00042 -0.00054 -0.00034 0.00080 0.00041 0.00094 0.00018 -0.00021 0.00032 0.00042 0.00007 0.00049 0.00015 0.00016 -0.00019 0.00028 0.00016 0.00017 0.00005 -0.00002 -0.00014 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-0.00002 -0.00017 -0.00006 0.00000 -0.00006 -0.00004 0.00007 0.00004 -0.00000 0.00014 0.00027 -0.00009 0.00014 -0.00006 0.00010 0.00004 0.00011 0.00004 0.00013 0.00006 0.00003 0.00002 -0.00005 -0.00007 0.00003 0.00000 0.00002 -0.00001 0.00005 0.00002 0.00003 0.00002 0.00009 0.00007 -0.00007 -0.00009 -0.00009 0.00004 -0.00006 0.00007 -0.00005 0.00008 -0.00000 -0.00006 0.00006 -0.00000 0.00004 -0.00001 0.00001 0.00010 0.00003 0.00012 0.00009 0.00018 -0.00009 -0.00008 -0.00012 -0.00011 -0.00004 -0.00003 -0.00013 -0.00009 -0.00013 -0.00009 -0.00004 0.00001 0.00000 0.00006 -0.00000 -0.00003 -0.00004 -0.00007 -0.00005 -0.00008 0.00011 0.00023 0.00009 -0.00005 -0.00001 -0.00000 0.00001 0.00017 -0.00020 -0.00001 0.00000 -0.00034 0.00003 0.00001 0.00000 -0.00020 -0.00003 -0.00001 0.00001 -0.00024 0.00026 -0.00002 0.00001 -0.00003 0.00000 0.00010 0.00001 0.00002 0.00000 -0.00040 -0.00011 -0.00002 -0.00000 0.00003 0.00003 0.00001 -0.00063 -0.00008 -0.00004 0.00005 -0.00016 0.00011 -0.00045 0.00044 0.00004 -0.00017 0.00012 -0.00006 0.00023 -0.00010 0.00000 -0.00034 -0.00009 0.00003 -0.00015 0.00015 0.00036 -0.00007 0.00025 0.00057 -0.00019 -0.00013 0.00000 0.00007 -0.00018 -0.00011 -0.00014 0.00005 -0.00038 0.00013 -0.00007 0.00025 -0.00006 0.00024 -0.00041 -0.00009 0.00012 -0.00004 -0.00022 -0.00007 -0.00009 -0.00039 -0.00010 -0.00006 -0.00013 -0.00009 0.00009 0.00015 0.00003 -0.00018 0.00022 0.00015 -0.00012 0.00004 -0.00053 -0.00039 -0.00043 -0.00029 0.00093 0.00047 0.00097 0.00021 -0.00026 0.00025 0.00045 0.00007 0.00052 0.00014 0.00022 -0.00016 0.00032 0.00019 0.00026 0.00013 -0.00010 -0.00023 -0.00028 -0.00015 0.00010 0.00023 -0.00002 0.00011 -0.00006 0.00009 0.00002 0.00018 0.00010 0.00026 -0.00011 0.00020 0.00013 0.00044 0.00017 0.00048 -0.00011 0.00008 -0.00038 -0.00019 -0.00033 -0.00014 -0.00014 0.00029 -0.00010 0.00033 0.00009 -0.00011 0.00014 -0.00006 0.00015 0.00015 0.00028 0.00028 0.00017 0.00017 -0.00003 0.00052 0.00048 -0.00036 -0.00039 1.82364 1.85588 3.48658 3.38817 1.82384 1.85151 3.34018 1.85921 1.82394 1.86662 3.43318 3.44797 1.87643 1.82360 3.36363 3.22198 3.30401 1.85118 3.46574 1.85696 3.41081 1.82396 1.87406 1.82310 3.47987 3.24732 1.85570 1.85194 1.84947 1.85660 1.83325 1.89182 1.67755 1.85112 2.06187 2.04850 1.85027 1.83215 1.79939 1.90065 2.08119 1.59336 1.85855 1.93035 2.08651 1.82669 1.62573 1.70929 1.83348 1.89976 1.72981 1.77142 1.83490 1.90598 1.89249 2.12743 1.57838 1.85966 1.75275 2.20618 1.80465 1.84095 1.82497 1.84587 1.86549 1.79888 2.88573 2.98211 3.00354 3.04101 3.07413 3.06791 3.08904 3.01736 3.04169 3.09350 3.12854 2.95571 3.08614 3.23938 3.24508 3.11460 3.25994 3.01885 3.10350 3.07930 3.22592 3.23534 3.06265 3.01253 1.31070 1.14619 -0.55564 -3.03592 1.07005 -1.28447 -1.12530 2.98068 0.62616 1.55073 -3.08988 -2.64934 -1.00676 -0.74648 0.89610 -3.03207 1.33509 1.02162 -0.89440 -0.84164 -2.75767 -2.35032 2.06070 1.88040 0.00823 -0.04084 -1.91302 0.69269 -1.24825 2.61534 0.67439 -1.49947 2.84277 -0.64194 1.33424 -2.79891 -0.82272 1.30262 -3.00438 1.82293 -0.07306 -2.18399 2.20320 0.12110 -1.77490 2.41845 0.52046 0.59030 -1.30769 -3.00491 -1.10310 -1.10046 0.80135 2.61802 0.72070 -1.31816 3.06771 1.00416 -0.89315 -0.89668 1.00289 3.09215 -1.63493 0.32062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001571 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.856762e-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 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 20 22 22 25 25 2 3 5 19 15 13 9 17 8 11 14 24 10 12 16 25 17 14 27 16 23 18 20 21 26 22 23 24 26 27 0.965 0.9821 1.8449 1.793 0.9651 0.9798 1.7677 0.9838 0.9652 0.9878 1.8169 1.8246 0.993 0.965 1.7801 1.7049 1.7484 0.9796 1.834 0.9827 1.8049 0.9652 0.9917 0.9647 1.8417 1.7185 0.982 0.98 0.9787 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 14 6 6 6 10 10 12 5 5 14 4 4 16 6 6 11 3 3 3 20 20 21 20 20 23 10 10 26 19 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 5 5 11 14 24 14 24 24 10 12 16 12 16 16 14 27 27 16 23 23 11 18 18 20 21 26 21 26 26 23 24 24 26 27 27 25 105.0371 108.4292 96.1211 106.0637 118.1338 117.3797 106.0064 105.0004 103.0722 108.8972 119.2531 91.2859 106.4907 110.5879 119.5541 104.6615 93.1671 97.9404 105.049 108.8569 99.1019 101.4743 105.1365 109.19 108.3991 121.9034 90.4423 106.5506 100.4209 126.4153 103.4053 105.4865 104.5598 105.7828 106.8772 103.0725 165.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 9 7 7 9 19 15 7 13 1 1 9 9 7 7 9 19 15 7 3 5 6 10 11 14 16 20 23 24 27 3 5 6 10 11 14 16 20 23 24 19 13 17 25 17 13 15 22 22 22 25 19 13 17 25 17 13 15 22 22 22 7 4 1 7 4 3 1 5 6 1 3 7 4 1 7 4 3 1 5 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.8659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0759 174.2602 176.1398 175.7711 176.9914 172.8942 174.2798 177.2494 179.2743 169.3554 176.8263 185.6099 185.9346 178.4481 186.7723 172.9659 177.8276 176.4184 184.823 185.3786 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 2 2 3 3 2 2 2 5 5 5 8 8 11 11 24 24 8 8 14 14 24 24 8 8 11 11 14 14 6 6 10 10 12 12 10 10 12 12 16 16 6 6 12 12 16 16 5 5 14 14 4 4 16 16 3 3 21 21 26 26 3 20 21 10 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 9 9 9 9 9 9 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 25 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 26 26 26 26 14 27 14 27 20 21 26 20 21 26 5 27 5 27 5 27 6 18 6 18 6 18 20 23 20 23 20 23 4 23 4 23 4 23 11 18 11 18 11 18 26 27 26 27 26 27 10 26 10 26 20 24 20 24 23 24 23 24 23 24 25 25 25 19 172.6353 75.1199 65.6966 -31.8187 -173.999 61.2826 -73.6501 -64.4866 170.795 35.8623 88.8249 -177.0408 -151.8256 -57.6912 -42.7823 51.3521 -173.7432 76.4843 58.5197 -51.2528 -48.2169 -157.9894 -134.6472 118.0777 107.7331 0.458 -2.3389 -109.614 39.6919 -71.525 149.8466 38.6297 -85.9193 162.8638 -36.7743 76.4353 -160.3734 -47.1638 74.6248 -172.1656 104.4529 -4.1907 -125.1115 126.245 6.9572 -101.6863 138.5749 29.8035 33.8274 -74.944 -172.1739 -63.1963 -63.06 45.9175 149.9928 41.2849 -75.5412 175.7508 57.524 -51.1839 -51.3742 57.4314 177.1398 -93.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256005376 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:3.3094,-.6356,1.3228;3.3885,-.8773,2.2505;2.7478,.1659,1.3281;-2.3374,2.4446,-1.6049;1.9917,-1.7575,.7338;-2.3288,-1.0264,-.8447;.4451,-.846,-1.8933;.7791,-1.1464,-2.7437;-2.4491,.1223,.4495;-1.6818,-.1115,1.0444;-.5036,-1.1191,-1.8665;-3.2405,.0487,.9925;1.1864,-2.2304,.4446;.9724,-1.8227,-.4146;-1.925,2.5263,-.7398;-2.1677,1.6967,-.2762;-2.109,-1.6282,-1.5896;-1.9718,-2.4848,-1.17;1.5023,1.4431,1.2882;1.225,1.6424,.3544;1.6404,2.2929,1.7172;.7,1.8402,-1.2087;-.2267,2.1333,-1.0739;.62,.9166,-1.518;-.3775,-.4987,1.942;.2171,.2699,1.8398;.0916,-1.2047,1.4466; 0.000000 0.961900 0.000000 0.978665 1.532771 0.000000 7.067172 7.660555 6.297165 0.000000 1.828066 2.241898 2.150396 6.470478 0.000000 6.053078 6.503032 5.649294 3.553211 4.657521 0.000000 4.311795 5.082834 4.087043 4.318958 3.181837 2.970983 0.000000 4.816633 5.641229 4.709352 4.889230 3.733216 3.644183 0.961800 0.000000 5.873478 6.190356 5.270887 3.102556 4.830650 1.734595 3.847477 4.714673 0.000000 5.026341 5.267714 4.447347 3.739213 4.037325 2.196365 3.700410 4.634310 0.998668 0.000000 4.994452 5.670680 4.735911 4.016351 3.659994 2.093847 0.987602 1.554218 3.269615 3.297999 0.000000 6.593825 6.810539 5.998872 3.647231 5.541190 2.315613 4.765716 5.616501 0.962561 1.567785 4.126561 0.000000 2.796651 3.152907 2.993389 6.202634 0.977570 3.933039 2.816348 3.392140 4.330416 3.616073 3.071250 5.009191 0.000000 3.144708 3.719388 3.184891 5.529970 1.536873 3.422994 1.848887 2.433027 4.029448 3.478693 2.186697 4.819781 0.974834 0.000000 6.453766 6.982802 5.628799 0.961814 5.988526 3.577050 4.280250 4.981645 2.732800 3.193781 4.071730 3.296947 5.806005 5.235847 0.000000 6.163988 6.624231 5.392534 1.534115 5.500120 2.786384 3.988342 4.780724 1.756264 2.291166 3.636888 2.340180 5.214520 4.718563 0.980845 0.000000 6.231040 6.747739 5.943080 4.079181 4.714881 0.982576 2.688374 3.147255 2.708866 3.069300 1.706768 3.280164 3.919236 3.303514 4.244482 3.575341 0.000000 6.125705 6.558662 5.961652 4.961984 4.456727 1.536315 3.008369 3.440304 3.106039 3.258806 2.122712 3.564296 3.556141 3.110828 5.029714 4.280378 0.963678 0.000000 2.754618 3.141325 1.784450 4.910816 3.284894 5.032371 4.059531 4.846167 4.249910 3.551706 4.532239 4.952377 3.782292 3.720976 4.127068 3.997562 5.545806 5.791404 0.000000 3.235980 3.824182 2.333896 4.144040 3.505770 4.603205 3.442715 4.192175 3.977329 3.464348 3.942894 4.784153 3.873953 3.558300 3.449850 3.451254 5.058765 5.438446 0.994312 0.000000 3.393720 3.659299 2.429402 5.184746 4.182806 5.773641 4.931205 5.698257 4.800280 4.155805 5.392723 5.420790 4.720727 4.682785 4.336277 4.339411 6.353528 6.649039 0.961874 1.566166 0.000000 4.398547 5.155465 3.665046 3.122162 4.287757 4.186081 2.783758 3.358904 3.951951 3.815546 3.261732 4.856183 4.420356 3.757836 2.753434 3.018905 4.479399 5.083844 2.652575 1.660752 3.106448 0.000000 5.090650 5.760593 4.299776 2.198613 4.829749 3.801915 3.162067 3.815228 3.362143 3.412230 3.358988 4.206980 4.831552 4.185889 1.774968 2.143464 4.237605 4.937700 3.007560 2.094874 3.361776 0.981217 0.000000 4.208584 5.008368 3.632007 3.329913 3.755323 3.594971 1.810599 2.404954 3.731143 3.594537 2.351197 4.686064 3.751792 2.974079 3.110271 3.149858 3.732066 4.290451 2.988376 2.097250 3.660788 0.977267 1.547339 0.000000 3.741067 3.797553 3.253657 5.008382 2.942368 3.442585 3.937874 4.869662 2.627672 1.629946 3.860809 3.065572 2.772528 3.021395 4.328626 3.597849 4.092176 4.021276 2.780574 3.110099 3.451876 4.069196 4.005676 3.869025 0.000000 3.263356 3.397412 2.584024 4.808347 2.912458 3.920194 3.902934 4.830139 3.010540 2.093764 4.023107 3.566760 3.022775 3.167225 4.041558 3.492885 4.557820 4.630098 1.825488 2.259656 2.476595 3.463005 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0.5657189 0.5034993 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= 2.38D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.16337663e+00 1.98288060e-01 6.80371101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001635560 -0.001707551 -0.002423860 0.001259626 -0.001137414 0.003264193 -0.002250409 0.002773330 -0.000035393 -0.002020463 0.000751242 -0.003411915 0.002428363 0.000858319 0.000877254 -0.000599672 0.002442485 0.002209299 0.001658317 0.001279208 0.002189774 0.001482532 -0.000863160 -0.003010629 -0.000182364 0.000977910 -0.001370644 -0.000621618 -0.000136657 0.000167101 -0.001276557 -0.000354579 -0.000224650 -0.002412733 -0.000073815 0.001512086 -0.001345812 -0.002769428 0.001261502 -0.000791765 0.001264925 -0.003283713 0.001541401 0.002782102 0.001054927 -0.000787645 -0.002930860 0.001646567 -0.000700553 -0.001051835 -0.002490841 -0.000348347 -0.002538387 0.000020935 0.000127304 -0.002093300 0.001215383 0.000379647 0.000532112 -0.000273833 0.000672767 0.002532897 0.001426254 0.001631347 0.001891070 -0.001011530 -0.001606691 0.000931050 0.000015183 0.000021137 -0.003120099 -0.001006557 -0.000668268 -0.000874380 0.002229431 0.002048147 0.002022565 -0.000052192 0.000726752 -0.001387749 -0.000494135 0.003411915 0.001657638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327583949910 -688.327584293709 -0.000000343799 -688.327584289279 0.000000004430 -688.327584300548 -0.000000011269 -688.327584300608 -0.000000000060 -688.327584300644 -0.000000000036 -688.327584301 6 6.859645918191e+02 -2.826571846227e+03 8.528885721669e+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) PT7977.700S Sat Oct 1 15:05:31 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 -0.717294 0.306133 0.409510 0.311798 0.390515 0.428362 -0.761614 0.339361 -0.783285 0.438641 0.434460 0.337974 -0.756115 0.369075 -0.739322 0.421827 -0.735148 0.311805 -0.792718 0.430067 0.341234 -0.767966 0.411209 0.369504 -0.737999 0.379037 0.360949 -0.00000 -19.12919 -19.12868 -19.12675 -19.12507 -19.12303 -19.12215 -19.11454 -19.11231 -19.11008 -1.02807 -1.02058 -1.01928 -1.01268 -1.00830 -1.00703 -0.99897 -0.99242 -0.98917 -0.54319 -0.54033 -0.53759 -0.53225 -0.52967 -0.52825 -0.52328 -0.52055 -0.51920 -0.43618 -0.43024 -0.42703 -0.40528 -0.39988 -0.39630 -0.38636 -0.38153 -0.36793 -0.32930 -0.32908 -0.32776 -0.32365 -0.32183 -0.32049 -0.31757 -0.31548 -0.31120 0.00419 0.03470 0.04643 0.05541 0.07082 0.07722 0.09115 0.10074 0.10877 0.12187 0.12379 0.12921 0.13949 0.14448 0.14588 0.14778 0.15807 0.16229 0.17227 0.17692 0.18371 0.19551 0.19869 0.20404 0.21080 0.21454 0.22092 0.22577 0.23523 0.23948 0.24397 0.24882 0.26060 0.26412 0.26835 0.27486 0.27623 0.27832 0.28840 0.29273 0.29497 0.29702 0.30071 0.30798 0.33513 0.35699 0.37361 0.40191 0.41794 0.43495 0.46040 0.47111 0.47226 0.48795 0.50750 0.51891 0.53387 0.53880 0.55184 0.55836 0.56727 0.57788 0.58247 0.59263 0.60815 0.61247 0.62971 0.64325 0.64533 0.66844 0.67206 0.69238 0.92242 0.94582 0.95237 0.97318 0.98068 0.99535 0.99711 1.00315 1.01386 1.02480 1.04502 1.04852 1.05454 1.06255 1.06932 1.07152 1.07725 1.08785 1.09128 1.09604 1.09909 1.10671 1.11284 1.11868 1.12269 1.14644 1.15803 1.21562 1.23758 1.24240 1.25122 1.27078 1.29561 1.30237 1.31032 1.31663 1.32108 1.33008 1.34298 1.35457 1.36646 1.37856 1.38925 1.40397 1.40869 1.42795 1.43663 1.44660 1.47106 1.49352 1.50965 1.52540 1.53795 1.55492 1.58155 1.58738 1.59511 1.60533 1.61464 1.65520 1.66040 1.69007 1.70087 1.71240 1.72486 1.74437 1.76925 1.77910 1.78679 1.82370 1.83818 1.85551 2.01951 2.02758 2.03491 2.04402 2.05099 2.05996 2.22503 2.24662 2.26973 2.29930 2.30590 2.32332 2.33452 2.36046 2.36762 2.40359 2.42902 2.45824 2.55098 2.57527 2.57795 2.59119 2.61230 2.62469 2.68753 2.69710 2.71463 2.71518 2.72942 2.73911 2.76984 2.78359 2.80886 2.81719 2.85011 2.86481 3.06773 3.07504 3.08670 3.08961 3.09437 3.09851 3.10719 3.11080 3.13008 3.13500 3.13987 3.14753 3.15178 3.16239 3.17144 3.18325 3.18975 3.19633 3.29338 3.29945 3.31294 3.31679 3.31919 3.33106 3.34228 3.35677 3.38832 3.67668 3.68106 3.70374 3.71238 3.72417 3.73323 3.74164 3.75994 3.78053 3.89762 3.90073 3.91289 3.92356 3.92737 3.93152 3.94447 3.95088 3.96115 5.00281 5.00878 5.01458 5.01908 5.03196 5.03604 5.04495 5.05647 5.06876 5.35761 5.38307 5.39762 5.41758 5.43766 5.45732 5.48443 5.48653 5.49317 5.63921 5.65932 5.66837 5.67119 5.67733 5.68990 5.72290 5.73191 5.76525 49.87142 49.88417 49.89051 49.91032 49.92181 49.93158 49.93676 49.95262 49.97432 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 -0.725932 0.311775 0.407516 0.309820 0.390947 0.421090 -0.755216 0.338219 -0.763098 0.417701 0.434718 0.343686 -0.772964 0.386121 -0.727905 0.408721 -0.742708 0.321560 -0.772296 0.414617 0.346268 -0.765429 0.408046 0.367753 -0.730398 0.371350 0.356037 0.00000 1.50007435e+00 1.69446736e-01 6.46833624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8128 0.4307 1.6441 4.1744 -53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290 4.8067 -1.2956 -3.5110 15.2711 0.8103 -8.3290 10.1669 3.5231 -2.2676 2.0137 -21.4739 46.0886 33.7900 21.9013 -4.0161 12.5227 -1378.0400 -762.7158 -566.0732 11.4448 -111.2301 215.1700 -46.7995 64.6653 -75.3382 -396.5999 -308.0878 -216.5704 27.3844 11.4694 -1.1797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3275843 4.116E-9 1.021E-5 3.1713357,-7.12729,3.9559544,6.1686149,4.3691731,9.0816998 C01 [X(H18O9)] -1.6338918 -0.0877231 -0.1415318 0.000007895 0.000007103 -0.000004563 -0.000005413 -0.000008470 0.000005247 -0.000000177 -0.000001345 0.000006271 -0.000000563 0.000003964 -0.000002658 0.000005307 0.000014148 0.000015204 -0.000014071 0.000003965 0.000006724 0.000004013 -0.000006353 0.000019226 0.000004833 0.000001453 -0.000005352 0.000012085 0.000004708 -0.000019948 0.000010759 0.000000053 0.000027192 -0.000003685 0.000004450 -0.000002992 -0.000005604 -0.000001191 0.000002731 -0.000004597 -0.000014427 -0.000005576 -0.000001790 -0.000013752 -0.000002242 0.000000841 -0.000011154 -0.000003437 -0.000008890 0.000008237 -0.000007188 0.000021187 -0.000005254 -0.000008514 -0.000014028 -0.000002209 0.000005213 0.000011344 -0.000012078 0.000003098 -0.000020797 0.000009528 0.000003133 0.000001272 0.000005877 0.000000182 0.000001661 -0.000016702 -0.000010170 0.000011127 0.000003762 0.000007282 -0.000000914 0.000017793 -0.000016731 -0.000027558 -0.000005283 0.000007644 0.000007057 0.000011515 -0.000025909 0.000008705 0.000001664 0.000006134 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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF107 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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; Optimization 9Agua-solo CONF107 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/CONF107/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 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 20 22 22 25 25 2 3 5 19 15 13 9 17 8 11 14 24 10 12 16 25 17 14 27 16 23 18 20 21 26 22 23 24 26 27 0.965 0.9821 1.8449 1.793 0.9651 0.9798 1.7677 0.9838 0.9652 0.9878 1.8169 1.8246 0.993 0.965 1.7801 1.7049 1.7484 0.9796 1.834 0.9827 1.8049 0.9652 0.9917 0.9647 1.8417 1.7185 0.982 0.98 0.9787 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 14 6 6 6 10 10 12 5 5 14 4 4 16 6 6 11 3 3 3 20 20 21 20 20 23 10 10 26 19 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 5 5 11 14 24 14 24 24 10 12 16 12 16 16 14 27 27 16 23 23 11 18 18 20 21 26 21 26 26 23 24 24 26 27 27 25 105.0371 108.4292 96.1211 106.0637 118.1338 117.3797 106.0064 105.0004 103.0722 108.8972 119.2531 91.2859 106.4907 110.5879 119.5541 104.6615 93.1671 97.9404 105.049 108.8569 99.1019 101.4743 105.1365 109.19 108.3991 121.9034 90.4423 106.5506 100.4209 126.4153 103.4053 105.4865 104.5598 105.7828 106.8772 103.0725 165.3257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 9 7 7 9 19 15 7 13 1 1 9 9 7 7 9 19 15 7 13 3 5 6 10 11 14 16 20 23 24 27 3 5 6 10 11 14 16 20 23 24 27 19 13 17 25 17 13 15 22 22 22 25 19 13 17 25 17 13 15 22 22 22 25 7 4 1 7 4 3 1 5 6 1 3 7 4 1 7 4 3 1 5 6 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.8659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0759 174.2602 176.1398 175.7711 176.9914 172.8942 174.2798 177.2494 179.2743 169.3554 176.8263 185.6099 185.9346 178.4481 186.7723 172.9659 177.8276 176.4184 184.823 185.3786 175.4744 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 2 2 2 5 5 5 8 8 11 11 24 24 8 8 14 14 24 24 8 8 11 11 14 14 6 6 10 10 12 12 10 10 12 12 16 16 6 6 12 12 16 16 5 5 14 14 4 4 16 16 3 3 21 21 26 26 3 20 21 10 27 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 9 9 9 9 9 9 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 14 27 14 27 20 21 26 20 21 26 5 27 5 27 5 27 6 18 6 18 6 18 20 23 20 23 20 23 4 23 4 23 4 23 11 18 11 18 11 18 26 27 26 27 26 27 10 26 10 26 20 24 20 24 23 24 23 24 23 24 25 25 25 19 19 172.6353 75.1199 65.6966 -31.8187 -173.999 61.2826 -73.6501 -64.4866 170.795 35.8623 88.8249 -177.0408 -151.8256 -57.6912 -42.7823 51.3521 -173.7432 76.4843 58.5197 -51.2528 -48.2169 -157.9894 -134.6472 118.0777 107.7331 0.458 -2.3389 -109.614 39.6919 -71.525 149.8466 38.6297 -85.9193 162.8638 -36.7743 76.4353 -160.3734 -47.1638 74.6248 -172.1656 104.4529 -4.1907 -125.1115 126.245 6.9572 -101.6863 138.5749 29.8035 33.8274 -74.944 -172.1739 -63.1963 -63.06 45.9175 149.9928 41.2849 -75.5412 175.7508 57.524 -51.1839 -51.3742 57.4314 177.1398 -93.6538 18.3924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00064 0.00089 0.00094 0.00137 0.00144 0.00158 0.00202 0.00248 0.00272 0.00303 0.00370 0.00385 0.00410 0.00459 0.00538 0.00540 0.00614 0.00660 0.00686 0.00783 0.00848 0.00897 0.00932 0.00972 0.01006 0.01022 0.01106 0.01149 0.01159 0.01232 0.01260 0.01281 0.01350 0.01399 0.01420 0.01463 0.01536 0.01586 0.01600 0.01646 0.01720 0.01806 0.01847 0.01880 0.01992 0.02023 0.02079 0.04284 0.04428 0.04660 0.04746 0.05013 0.05319 0.05509 0.06321 0.06364 0.38247 0.39475 0.39945 0.41554 0.42989 0.43325 0.44507 0.45055 0.45108 0.45533 0.45771 0.46958 0.52663 0.52675 0.52705 0.52746 0.52785 0.52824 Angle between quadratic step and forces= 65.49 degrees. 1 2 3 0.00149163 0.00000372 0.00000000 0.00000475 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82364 1.85587 3.48641 3.38837 1.82385 1.85151 3.34052 1.85918 1.82394 1.86662 3.43338 3.44800 1.87644 1.82359 3.36387 3.22173 3.30402 1.85116 3.46576 1.85696 3.41071 1.82395 1.87405 1.82310 3.48027 3.24743 1.85573 1.85194 1.84944 1.85657 1.83324 1.89245 1.67763 1.85116 2.06182 2.04866 1.85016 1.83260 1.79895 1.90061 2.08136 1.59324 1.85861 1.93012 2.08661 1.82669 1.62607 1.70938 1.83345 1.89991 1.72965 1.77106 1.83498 1.90573 1.89192 2.12762 1.57852 1.85966 1.75267 2.20636 1.80476 1.84109 1.82491 1.84626 1.86536 1.79895 2.88548 2.98217 3.00329 3.04141 3.07422 3.06778 3.08908 3.01757 3.04176 3.09359 3.12893 2.95581 3.08620 3.23950 3.24517 3.11451 3.25979 3.01882 3.10368 3.07908 3.22577 3.23547 3.06261 3.01305 1.31109 1.14662 -0.55534 -3.03685 1.06958 -1.28544 -1.12550 2.98094 0.62591 1.55029 -3.08994 -2.64986 -1.00690 -0.74669 0.89626 -3.03239 1.33490 1.02136 -0.89453 -0.84154 -2.75744 -2.35004 2.06084 1.88030 0.00799 -0.04082 -1.91313 0.69275 -1.24835 2.61532 0.67422 -1.49958 2.84251 -0.64183 1.33405 -2.79904 -0.82316 1.30245 -3.00486 1.82305 -0.07314 -2.18361 2.20339 0.12143 -1.77476 2.41859 0.52017 0.59040 -1.30802 -3.00500 -1.10298 -1.10060 0.80141 2.61787 0.72056 -1.31844 3.06743 1.00398 -0.89333 -0.89665 1.00237 3.09167 -1.63457 0.32101 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00020 -0.00000 0.00004 -0.00019 0.00004 0.00002 0.00001 0.00057 0.00044 0.00008 0.00001 0.00021 -0.00060 -0.00011 -0.00002 0.00166 -0.00003 0.00022 0.00001 -0.00001 0.00001 -0.00143 0.00042 -0.00002 -0.00002 0.00012 -0.00007 0.00003 -0.00186 0.00008 -0.00010 -0.00023 -0.00195 -0.00002 -0.00115 0.00339 0.00012 -0.00062 -0.00056 -0.00001 0.00087 0.00025 -0.00013 -0.00102 -0.00070 0.00009 0.00056 0.00040 0.00022 -0.00002 0.00186 0.00234 0.00020 -0.00084 0.00001 0.00013 -0.00140 -0.00044 -0.00101 0.00008 -0.00070 0.00074 -0.00007 0.00202 0.00028 0.00034 -0.00056 -0.00032 -0.00038 -0.00121 -0.00060 -0.00060 0.00007 -0.00163 -0.00077 0.00006 -0.00047 -0.00014 -0.00032 -0.00019 -0.00006 0.00012 0.00031 -0.00023 0.00027 -0.00078 -0.00184 -0.00096 -0.00167 -0.00079 0.00188 -0.00080 0.00184 -0.00004 -0.00273 -0.00008 0.00074 -0.00067 0.00076 -0.00064 0.00062 -0.00078 0.00074 0.00005 0.00090 0.00021 -0.00242 -0.00311 -0.00043 0.00046 0.00128 0.00217 0.00060 0.00150 0.00100 0.00028 0.00103 0.00031 0.00200 0.00128 0.00098 0.00302 0.00147 0.00351 0.00172 0.00376 -0.00244 -0.00230 -0.00304 -0.00290 -0.00205 -0.00190 0.00042 0.00131 0.00072 0.00161 -0.00004 -0.00121 0.00039 -0.00078 -0.00107 -0.00068 0.00097 0.00136 -0.00046 -0.00007 0.00287 0.00509 0.00435 -0.00360 -0.00306 0.00001 -0.00002 0.00005 0.00020 -0.00000 0.00004 -0.00019 0.00004 0.00002 0.00001 0.00057 0.00044 0.00008 0.00001 0.00020 -0.00060 -0.00011 -0.00001 0.00166 -0.00003 0.00022 0.00001 -0.00001 0.00001 -0.00143 0.00042 -0.00002 -0.00002 0.00012 -0.00007 0.00003 -0.00186 0.00008 -0.00010 -0.00023 -0.00195 -0.00002 -0.00115 0.00339 0.00012 -0.00062 -0.00056 -0.00001 0.00087 0.00024 -0.00014 -0.00102 -0.00070 0.00009 0.00056 0.00040 0.00022 -0.00002 0.00186 0.00234 0.00020 -0.00084 0.00001 0.00013 -0.00140 -0.00044 -0.00101 0.00008 -0.00070 0.00074 -0.00007 0.00202 0.00028 0.00034 -0.00056 -0.00032 -0.00038 -0.00121 -0.00060 -0.00060 0.00007 -0.00163 -0.00077 0.00006 -0.00047 -0.00014 -0.00032 -0.00019 -0.00006 0.00012 0.00031 -0.00023 0.00028 -0.00078 -0.00184 -0.00096 -0.00167 -0.00079 0.00188 -0.00080 0.00184 -0.00004 -0.00273 -0.00008 0.00074 -0.00066 0.00076 -0.00065 0.00062 -0.00078 0.00074 0.00005 0.00090 0.00021 -0.00242 -0.00311 -0.00043 0.00046 0.00128 0.00217 0.00060 0.00150 0.00100 0.00028 0.00103 0.00031 0.00200 0.00128 0.00098 0.00301 0.00147 0.00351 0.00172 0.00376 -0.00244 -0.00230 -0.00304 -0.00290 -0.00205 -0.00190 0.00042 0.00130 0.00072 0.00161 -0.00004 -0.00121 0.00039 -0.00078 -0.00107 -0.00068 0.00097 0.00137 -0.00046 -0.00007 0.00287 0.00509 0.00435 -0.00360 -0.00306 1.82365 1.85584 3.48646 3.38856 1.82384 1.85155 3.34033 1.85922 1.82395 1.86663 3.43395 3.44844 1.87652 1.82360 3.36408 3.22112 3.30391 1.85115 3.46742 1.85692 3.41092 1.82396 1.87403 1.82311 3.47883 3.24785 1.85571 1.85192 1.84955 1.85650 1.83328 1.89058 1.67771 1.85106 2.06159 2.04671 1.85014 1.83145 1.80234 1.90074 2.08074 1.59268 1.85860 1.93100 2.08686 1.82655 1.62505 1.70868 1.83354 1.90048 1.73005 1.77128 1.83496 1.90759 1.89426 2.12781 1.57767 1.85967 1.75281 2.20496 1.80432 1.84007 1.82500 1.84556 1.86610 1.79888 2.88750 2.98245 3.00363 3.04085 3.07390 3.06740 3.08787 3.01697 3.04115 3.09366 3.12730 2.95504 3.08626 3.23903 3.24503 3.11419 3.25960 3.01876 3.10380 3.07939 3.22554 3.23574 3.06183 3.01121 1.31013 1.14495 -0.55614 -3.03497 1.06878 -1.28360 -1.12554 2.97821 0.62583 1.55102 -3.09061 -2.64910 -1.00755 -0.74607 0.89549 -3.03165 1.33495 1.02226 -0.89432 -0.84396 -2.76054 -2.35047 2.06131 1.88157 0.01017 -0.04022 -1.91163 0.69375 -1.24807 2.61635 0.67453 -1.49758 2.84379 -0.64086 1.33706 -2.79758 -0.81966 1.30417 -3.00109 1.82061 -0.07544 -2.18665 2.20049 0.11938 -1.77666 2.41900 0.52147 0.59112 -1.30641 -3.00504 -1.10420 -1.10021 0.80063 2.61680 0.71988 -1.31747 3.06880 1.00352 -0.89340 -0.89378 1.00746 3.09603 -1.63816 0.31795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.004758 0.001495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030732e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.4052160957 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) -0.0247714433 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965031 0.000000 0.982083 1.545167 0.000000 7.161492 7.848117 6.425725 0.000000 1.844928 2.336822 2.180515 6.538813 0.000000 6.235126 6.811100 5.816878 3.285987 4.877397 0.000000 4.385060 5.210903 4.235239 4.443920 3.183330 3.040031 0.000000 4.891344 5.754000 4.860787 5.010605 3.744901 3.727692 0.965185 0.000000 5.979641 6.404229 5.378082 3.175960 4.936542 1.767726 4.012972 4.891809 0.000000 5.132985 5.488085 4.549888 3.806615 4.141972 2.290812 3.840990 4.782632 0.992969 0.000000 5.124801 5.883812 4.905278 4.007329 3.774248 2.170084 0.987772 1.560413 3.429200 3.451361 0.000000 6.701048 7.031865 6.100480 3.744745 5.652138 2.392339 4.924596 5.789467 0.965003 1.568827 4.289181 0.000000 2.815769 3.256544 3.028322 6.268423 0.979776 4.187908 2.791409 3.386935 4.440159 3.719559 3.190960 5.124994 0.000000 3.189065 3.836000 3.265811 5.596297 1.550941 3.636839 1.816867 2.426181 4.155966 3.595911 2.294870 4.948671 0.979593 0.000000 6.473942 7.106635 5.681753 0.965138 5.977972 3.288913 4.317070 5.011464 2.757446 3.213468 3.994589 3.370335 5.791466 5.217419 0.000000 6.239165 6.809239 5.491939 1.545836 5.546419 2.536687 4.069267 4.857719 1.780084 2.323317 3.625309 2.407179 5.253406 4.755472 0.982660 0.000000 6.490497 7.137163 6.171953 3.654312 5.041398 0.983837 2.730691 3.203752 2.745194 3.191899 1.748415 3.359099 4.303072 3.620166 3.834434 3.250865 0.000000 6.793914 7.375041 6.579175 4.573112 5.181891 1.547724 3.195523 3.586947 3.197807 3.559304 2.257867 3.645534 4.327950 3.761134 4.726453 4.056240 0.965194 0.000000 2.766115 3.207175 1.793046 5.065068 3.326966 5.143931 4.260706 5.041156 4.363159 3.660719 4.709413 5.061749 3.837327 3.820250 4.218633 4.129495 5.673715 6.257948 0.000000 3.188629 3.834681 2.306728 4.301225 3.474571 4.644458 3.616131 4.359790 4.081114 3.547689 4.066550 4.887743 3.862212 3.592141 3.531183 3.568938 5.088045 5.766773 0.991702 0.000000 3.415646 3.735314 2.444203 5.342298 4.237255 5.866419 5.124017 5.880172 4.925160 4.283989 5.554247 5.550045 4.788298 4.782275 4.452700 4.493409 6.443572 7.076405 0.964741 1.568207 0.000000 4.317395 5.139121 3.646650 3.246690 4.160867 4.040397 2.801762 3.379633 4.009947 3.839764 3.184894 4.929111 4.295749 3.646054 2.784224 3.070829 4.249266 5.072347 2.705879 1.718466 3.176355 0.000000 5.044817 5.797673 4.307923 2.305440 4.736442 3.579576 3.159582 3.809523 3.407607 3.431102 3.245551 4.280202 4.733584 4.090306 1.804868 2.187303 3.904590 4.793515 3.083255 2.167933 3.463519 0.982008 0.000000 4.138138 5.001754 3.638045 3.488194 3.626543 3.518580 1.824602 2.424983 3.839814 3.660251 2.288629 4.800986 3.622475 2.851275 3.162547 3.232360 3.577773 4.336141 3.081393 2.193828 3.759380 0.980004 1.551969 0.000000 3.757207 3.936119 3.251777 5.108996 2.968172 3.634692 4.019233 4.957285 2.696180 1.704864 4.004117 3.147213 2.803522 3.073115 4.375672 3.679702 4.345484 4.593723 2.799433 3.091977 3.513675 4.020712 3.988017 3.845486 0.000000 3.276332 3.519470 2.580265 4.934558 2.940517 4.072796 4.030186 4.956346 3.096074 2.184494 4.180403 3.656827 3.058241 3.235109 4.113674 3.603280 4.753079 5.153275 1.841677 2.244094 2.536132 3.446680 3.504876 3.458586 0.978679 0.000000 3.286319 3.544343 2.996639 5.419908 2.126518 3.568475 3.426233 4.307868 3.113176 2.200985 3.509079 3.676498 1.834003 2.195344 4.782392 4.113175 4.094602 4.249938 3.030093 3.227128 3.891827 3.997261 4.133599 3.612852 0.982457 1.535575 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:-3.6526,.06,-.2611;-4.2787,.0161,.4719;-3.0403,-.6945,-.1187;3.2629,-1.7039,-.8541;-2.4207,1.3844,.1026;2.4344,1.1665,.5142;.27,1.4964,-1.5949;.2837,2.0119,-2.4107;2.0196,-.1487,1.6202;1.0439,-.1199,1.8024;1.13,1.6763,-1.1434;2.4573,-.1986,2.4787;-1.6733,1.9662,.3532;-1.0235,1.8616,-.3724;2.4835,-2.0013,-.3688;2.3881,-1.366,.3747;2.5922,1.8277,-.197;2.5936,2.6832,.2501;-1.7037,-1.8643,.1266;-1.03,-1.7241,-.5875;-1.8604,-2.8151,.1736;.1671,-1.2994,-1.7449;1.0075,-1.5627,-1.3104;.1893,-.3197,-1.751;-.6493,-.0641,1.9932;-1.0019,-.8048,1.4595;-.965,.7296,1.5077; 0.8895699 0.5657189 0.5034993 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= 2.38D-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 -688.327584300656 -688.327584301 1 6.859645868673e+02 -2.826571837861e+03 8.528885687532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.94D+01 1.45D+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= 1.43D+00 1.48D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.32D-02 1.12D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D-05 5.39D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.77D-08 2.07D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.28D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.45D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.537 -0.115 98.434 -0.189 -1.142 96.189 94.083 0.251 91.821 -0.645 -1.188 89.644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3643S Sat Oct 1 15:13:23 2022 -19.12919 -19.12868 -19.12675 -19.12507 -19.12303 -19.12215 -19.11454 -19.11231 -19.11008 -1.02807 -1.02058 -1.01928 -1.01268 -1.00830 -1.00703 -0.99897 -0.99242 -0.98917 -0.54319 -0.54033 -0.53759 -0.53225 -0.52967 -0.52825 -0.52328 -0.52055 -0.51920 -0.43618 -0.43024 -0.42703 -0.40528 -0.39988 -0.39630 -0.38636 -0.38153 -0.36793 -0.32930 -0.32908 -0.32776 -0.32365 -0.32183 -0.32049 -0.31757 -0.31548 -0.31120 0.00419 0.03470 0.04643 0.05541 0.07082 0.07722 0.09115 0.10074 0.10877 0.12187 0.12379 0.12921 0.13949 0.14448 0.14588 0.14778 0.15807 0.16229 0.17227 0.17692 0.18371 0.19551 0.19869 0.20404 0.21080 0.21454 0.22092 0.22577 0.23523 0.23948 0.24397 0.24882 0.26060 0.26412 0.26835 0.27486 0.27623 0.27832 0.28840 0.29273 0.29497 0.29702 0.30071 0.30798 0.33513 0.35699 0.37361 0.40191 0.41794 0.43495 0.46040 0.47111 0.47226 0.48795 0.50750 0.51891 0.53387 0.53880 0.55184 0.55836 0.56727 0.57788 0.58247 0.59263 0.60815 0.61247 0.62971 0.64325 0.64533 0.66844 0.67206 0.69238 0.92242 0.94582 0.95237 0.97318 0.98068 0.99535 0.99711 1.00315 1.01386 1.02480 1.04502 1.04852 1.05454 1.06255 1.06932 1.07152 1.07725 1.08785 1.09128 1.09604 1.09909 1.10671 1.11284 1.11868 1.12269 1.14644 1.15803 1.21562 1.23758 1.24240 1.25122 1.27078 1.29561 1.30237 1.31032 1.31663 1.32108 1.33008 1.34298 1.35457 1.36646 1.37856 1.38925 1.40397 1.40869 1.42795 1.43663 1.44660 1.47106 1.49352 1.50965 1.52540 1.53795 1.55492 1.58155 1.58738 1.59511 1.60533 1.61464 1.65520 1.66040 1.69007 1.70087 1.71240 1.72486 1.74437 1.76925 1.77910 1.78679 1.82370 1.83818 1.85551 2.01951 2.02758 2.03491 2.04402 2.05099 2.05996 2.22503 2.24662 2.26973 2.29930 2.30590 2.32332 2.33452 2.36046 2.36762 2.40359 2.42902 2.45824 2.55098 2.57527 2.57795 2.59119 2.61230 2.62469 2.68753 2.69710 2.71463 2.71518 2.72942 2.73911 2.76984 2.78359 2.80886 2.81719 2.85011 2.86481 3.06773 3.07504 3.08670 3.08961 3.09437 3.09851 3.10719 3.11080 3.13008 3.13500 3.13987 3.14753 3.15178 3.16239 3.17144 3.18325 3.18975 3.19633 3.29338 3.29945 3.31294 3.31679 3.31919 3.33106 3.34228 3.35677 3.38832 3.67668 3.68106 3.70374 3.71238 3.72417 3.73323 3.74164 3.75994 3.78053 3.89762 3.90073 3.91289 3.92356 3.92737 3.93152 3.94447 3.95088 3.96115 5.00281 5.00878 5.01458 5.01908 5.03196 5.03604 5.04495 5.05647 5.06876 5.35761 5.38307 5.39762 5.41758 5.43766 5.45732 5.48443 5.48653 5.49317 5.63921 5.65932 5.66837 5.67119 5.67733 5.68990 5.72290 5.73191 5.76525 49.87142 49.88417 49.89051 49.91032 49.92181 49.93158 49.93676 49.95262 49.97432 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 -0.725932 0.311775 0.407516 0.309820 0.390947 0.421090 -0.755216 0.338219 -0.763098 0.417701 0.434718 0.343686 -0.772964 0.386121 -0.727905 0.408721 -0.742707 0.321560 -0.772296 0.414617 0.346268 -0.765429 0.408046 0.367753 -0.730398 0.371350 0.356037 -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 -0.006641 0.017720 -0.001712 0.004105 -0.009364 -0.000057 -0.011410 0.010369 -0.003010 -0.00000 1.50007429e+00 1.69446677e-01 6.46833340e-01 1.02537242e+02 -1.15401721e-01 9.84341157e+01 -1.89117278e-01 -1.14227634e+00 9.61887498e+01 0.0008 0.0010 0.0013 6.7003 11.4699 16.1538 38.6124 43.7862 48.3456 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 38.4842 43.2486 48.1477 50.2632 55.1096 61.3058 77.4395 81.4430 90.8452 174.6205 176.6976 180.5855 192.9842 203.6934 205.9484 213.6052 221.7139 224.7090 252.2558 253.9924 263.3128 269.2636 270.2186 279.6803 289.3052 292.2392 309.6930 405.6659 429.6764 445.7521 463.7464 488.0252 508.9631 539.0783 576.2511 585.6345 595.4463 643.0615 666.1647 690.8617 709.9902 747.1953 763.1213 773.4546 792.0060 809.2978 869.5154 906.6534 1598.7455 1611.0513 1611.9494 1616.6911 1625.8629 1630.4271 1649.1518 1653.2659 1665.8114 3211.3704 3239.9546 3323.6107 3411.7202 3428.7808 3444.1656 3451.1449 3476.0713 3496.4603 3510.4392 3528.6458 3537.4056 3828.4452 3829.8418 3830.6220 3831.6455 3833.4687 3834.8433 5.3300 6.1326 5.3287 5.5851 6.3474 7.1148 6.8242 6.7165 7.2475 3.5367 6.2722 5.3644 4.1882 6.1375 3.3619 3.5630 4.9663 4.7056 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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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; 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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; 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 CONF107 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 45 599.4052160957 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) -0.0247714433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965031 0.000000 0.982083 1.545167 0.000000 7.161492 7.848117 6.425725 0.000000 1.844928 2.336822 2.180515 6.538813 0.000000 6.235126 6.811100 5.816878 3.285987 4.877397 0.000000 4.385060 5.210903 4.235239 4.443920 3.183330 3.040031 0.000000 4.891344 5.754000 4.860787 5.010605 3.744901 3.727692 0.965185 0.000000 5.979641 6.404229 5.378082 3.175960 4.936542 1.767726 4.012972 4.891809 0.000000 5.132985 5.488085 4.549888 3.806615 4.141972 2.290812 3.840990 4.782632 0.992969 0.000000 5.124801 5.883812 4.905278 4.007329 3.774248 2.170084 0.987772 1.560413 3.429200 3.451361 0.000000 6.701048 7.031865 6.100480 3.744745 5.652138 2.392339 4.924596 5.789467 0.965003 1.568827 4.289181 0.000000 2.815769 3.256544 3.028322 6.268423 0.979776 4.187908 2.791409 3.386935 4.440159 3.719559 3.190960 5.124994 0.000000 3.189065 3.836000 3.265811 5.596297 1.550941 3.636839 1.816867 2.426181 4.155966 3.595911 2.294870 4.948671 0.979593 0.000000 6.473942 7.106635 5.681753 0.965138 5.977972 3.288913 4.317070 5.011464 2.757446 3.213468 3.994589 3.370335 5.791466 5.217419 0.000000 6.239165 6.809239 5.491939 1.545836 5.546419 2.536687 4.069267 4.857719 1.780084 2.323317 3.625309 2.407179 5.253406 4.755472 0.982660 0.000000 6.490497 7.137163 6.171953 3.654312 5.041398 0.983837 2.730691 3.203752 2.745194 3.191899 1.748415 3.359099 4.303072 3.620166 3.834434 3.250865 0.000000 6.793914 7.375041 6.579175 4.573112 5.181891 1.547724 3.195523 3.586947 3.197807 3.559304 2.257867 3.645534 4.327950 3.761134 4.726453 4.056240 0.965194 0.000000 2.766115 3.207175 1.793046 5.065068 3.326966 5.143931 4.260706 5.041156 4.363159 3.660719 4.709413 5.061749 3.837327 3.820250 4.218633 4.129495 5.673715 6.257948 0.000000 3.188629 3.834681 2.306728 4.301225 3.474571 4.644458 3.616131 4.359790 4.081114 3.547689 4.066550 4.887743 3.862212 3.592141 3.531183 3.568938 5.088045 5.766773 0.991702 0.000000 3.415646 3.735314 2.444203 5.342298 4.237255 5.866419 5.124017 5.880172 4.925160 4.283989 5.554247 5.550045 4.788298 4.782275 4.452700 4.493409 6.443572 7.076405 0.964741 1.568207 0.000000 4.317395 5.139121 3.646650 3.246690 4.160867 4.040397 2.801762 3.379633 4.009947 3.839764 3.184894 4.929111 4.295749 3.646054 2.784224 3.070829 4.249266 5.072347 2.705879 1.718466 3.176355 0.000000 5.044817 5.797673 4.307923 2.305440 4.736442 3.579576 3.159582 3.809523 3.407607 3.431102 3.245551 4.280202 4.733584 4.090306 1.804868 2.187303 3.904590 4.793515 3.083255 2.167933 3.463519 0.982008 0.000000 4.138138 5.001754 3.638045 3.488194 3.626543 3.518580 1.824602 2.424983 3.839814 3.660251 2.288629 4.800986 3.622475 2.851275 3.162547 3.232360 3.577773 4.336141 3.081393 2.193828 3.759380 0.980004 1.551969 0.000000 3.757207 3.936119 3.251777 5.108996 2.968172 3.634692 4.019233 4.957285 2.696180 1.704864 4.004117 3.147213 2.803522 3.073115 4.375672 3.679702 4.345484 4.593723 2.799433 3.091977 3.513675 4.020712 3.988017 3.845486 0.000000 3.276332 3.519470 2.580265 4.934558 2.940517 4.072796 4.030186 4.956346 3.096074 2.184494 4.180403 3.656827 3.058241 3.235109 4.113674 3.603280 4.753079 5.153275 1.841677 2.244094 2.536132 3.446680 3.504876 3.458586 0.978679 0.000000 3.286319 3.544343 2.996639 5.419908 2.126518 3.568475 3.426233 4.307868 3.113176 2.200985 3.509079 3.676498 1.834003 2.195344 4.782392 4.113175 4.094602 4.249938 3.030093 3.227128 3.891827 3.997261 4.133599 3.612852 0.982457 1.535575 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:-3.6526,.06,-.2611;-4.2787,.0161,.4719;-3.0403,-.6945,-.1187;3.2629,-1.7039,-.8541;-2.4207,1.3844,.1026;2.4344,1.1665,.5142;.27,1.4964,-1.5949;.2837,2.0119,-2.4107;2.0196,-.1487,1.6202;1.0439,-.1199,1.8024;1.13,1.6763,-1.1434;2.4573,-.1986,2.4787;-1.6733,1.9662,.3532;-1.0235,1.8616,-.3724;2.4835,-2.0013,-.3688;2.3881,-1.366,.3747;2.5922,1.8277,-.197;2.5936,2.6832,.2501;-1.7037,-1.8643,.1266;-1.03,-1.7241,-.5875;-1.8604,-2.8151,.1736;.1671,-1.2994,-1.7449;1.0075,-1.5627,-1.3104;.1893,-.3197,-1.751;-.6493,-.0641,1.9932;-1.0019,-.8048,1.4595;-.965,.7296,1.5077; 0.8895699 0.5657189 0.5034993 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= 2.38D-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 -688.327584300664 -688.327584301 1 6.859645942060e+02 -2.826571839891e+03 8.528885634442e+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. PT69.800S Sat Oct 1 15:13:32 2022 -19.12919 -19.12868 -19.12675 -19.12507 -19.12303 -19.12215 -19.11454 -19.11231 -19.11008 -1.02807 -1.02058 -1.01928 -1.01268 -1.00830 -1.00703 -0.99897 -0.99242 -0.98917 -0.54319 -0.54033 -0.53759 -0.53225 -0.52967 -0.52825 -0.52328 -0.52055 -0.51920 -0.43618 -0.43024 -0.42703 -0.40528 -0.39988 -0.39630 -0.38636 -0.38153 -0.36793 -0.32930 -0.32908 -0.32776 -0.32365 -0.32183 -0.32049 -0.31757 -0.31548 -0.31120 0.00419 0.03470 0.04643 0.05541 0.07082 0.07722 0.09115 0.10074 0.10877 0.12187 0.12379 0.12921 0.13949 0.14448 0.14588 0.14778 0.15807 0.16229 0.17227 0.17692 0.18371 0.19551 0.19869 0.20404 0.21080 0.21454 0.22092 0.22577 0.23523 0.23948 0.24397 0.24882 0.26060 0.26412 0.26835 0.27486 0.27623 0.27832 0.28840 0.29273 0.29497 0.29702 0.30071 0.30798 0.33513 0.35699 0.37361 0.40191 0.41794 0.43495 0.46040 0.47111 0.47226 0.48795 0.50750 0.51891 0.53387 0.53880 0.55184 0.55836 0.56727 0.57788 0.58247 0.59263 0.60815 0.61247 0.62971 0.64325 0.64533 0.66844 0.67206 0.69238 0.92242 0.94582 0.95237 0.97318 0.98068 0.99535 0.99711 1.00315 1.01386 1.02480 1.04502 1.04852 1.05454 1.06255 1.06932 1.07152 1.07725 1.08785 1.09128 1.09604 1.09909 1.10671 1.11284 1.11868 1.12269 1.14644 1.15803 1.21562 1.23758 1.24240 1.25122 1.27078 1.29561 1.30237 1.31032 1.31663 1.32108 1.33008 1.34298 1.35457 1.36646 1.37856 1.38925 1.40397 1.40869 1.42795 1.43663 1.44660 1.47106 1.49352 1.50965 1.52540 1.53795 1.55492 1.58155 1.58738 1.59511 1.60533 1.61464 1.65520 1.66040 1.69007 1.70087 1.71240 1.72486 1.74437 1.76925 1.77910 1.78679 1.82370 1.83818 1.85551 2.01951 2.02758 2.03491 2.04402 2.05099 2.05996 2.22503 2.24662 2.26973 2.29930 2.30590 2.32332 2.33452 2.36046 2.36762 2.40359 2.42902 2.45824 2.55098 2.57527 2.57795 2.59119 2.61230 2.62469 2.68753 2.69710 2.71463 2.71518 2.72942 2.73911 2.76984 2.78359 2.80886 2.81719 2.85011 2.86481 3.06773 3.07504 3.08670 3.08961 3.09437 3.09851 3.10719 3.11080 3.13008 3.13500 3.13987 3.14753 3.15178 3.16239 3.17144 3.18325 3.18975 3.19633 3.29338 3.29945 3.31294 3.31679 3.31919 3.33106 3.34228 3.35677 3.38832 3.67668 3.68106 3.70374 3.71238 3.72417 3.73323 3.74164 3.75994 3.78053 3.89762 3.90073 3.91289 3.92356 3.92737 3.93152 3.94447 3.95088 3.96115 5.00281 5.00878 5.01458 5.01908 5.03196 5.03604 5.04495 5.05647 5.06876 5.35761 5.38307 5.39762 5.41758 5.43766 5.45732 5.48443 5.48653 5.49317 5.63921 5.65932 5.66837 5.67119 5.67733 5.68990 5.72290 5.73191 5.76525 49.87142 49.88417 49.89051 49.91032 49.92181 49.93158 49.93676 49.95262 49.97432 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 -0.725932 0.311775 0.407516 0.309820 0.390947 0.421090 -0.755216 0.338219 -0.763098 0.417701 0.434718 0.343686 -0.772963 0.386121 -0.727905 0.408721 -0.742708 0.321560 -0.772296 0.414617 0.346268 -0.765429 0.408046 0.367753 -0.730398 0.371350 0.356037 0.00000 3.8128 0.4307 1.6441 4.1744 -53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290 4.8067 -1.2956 -3.5110 15.2711 0.8103 -8.3290 10.1669 3.5231 -2.2676 2.0137 -21.4739 46.0886 33.7900 21.9013 -4.0161 12.5227 -1378.0400 -762.7158 -566.0732 11.4449 -111.2301 215.1700 -46.7995 64.6653 -75.3382 -396.5999 -308.0878 -216.5704 27.3844 11.4694 -1.1797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275843 RMSD=1.091e-09 Dipole=-1.6338918,-0.0877232,-0.1415317 Quadrupole=3.1713354,-7.1272895,3.9559541,6.1686151,4.3691729,9.0816999 PG=C01 [X(H18O9)] 0 3.3882489765 -0.5401105052 1.3481201461 0 3.6107148742 -0.7671088763 2.2593090798 0 2.7999374997 0.2432313583 1.417053151 0 -2.4379327438 2.3451541956 -1.6548475634 0 2.0900294186 -1.70964097 0.7560177602 0 -2.4075071977 -0.8594566129 -0.928724391 0 0.4717654984 -1.0052551434 -1.8932557902 0 0.8183746271 -1.3043144236 -2.7429661051 0 -2.5079690756 0.0770322209 0.5671867793 0 -1.7249389014 -0.1422407319 1.1370739043 0 -0.5041055439 -1.1540045451 -1.9285082105 0 -3.2883310677 -0.0120978079 1.127830581 0 1.2948229538 -2.2135946269 0.4846542181 0 1.05211339 -1.8423470869 -0.3887695718 0 -1.9588514386 2.3968501272 -0.8186055996 0 -2.231869121 1.5964021721 -0.3182415636 0 -2.2409392467 -1.3012716724 -1.7918524057 0 -2.4705242225 -2.2278385451 -1.6491472129 0 1.5324170519 1.5108445632 1.3775048245 0 1.2563014431 1.6481054526 0.4349586966 0 1.676787285 2.3880846478 1.7521133202 0 0.7098365808 1.6972665502 -1.1935630717 0 -0.2285111806 1.9746704457 -1.1105579838 0 0.6655753352 0.762047102 -1.4830672731 0 -0.3087462638 -0.4986982803 2.0167876114 0 0.2694018889 0.2849384665 1.9194656243 0 0.1717644213 -1.1930929792 1.5146453405 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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; 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 CONF107 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 45 599.4052160957 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) -0.0247714433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965031 0.000000 0.982083 1.545167 0.000000 7.161492 7.848117 6.425725 0.000000 1.844928 2.336822 2.180515 6.538813 0.000000 6.235126 6.811100 5.816878 3.285987 4.877397 0.000000 4.385060 5.210903 4.235239 4.443920 3.183330 3.040031 0.000000 4.891344 5.754000 4.860787 5.010605 3.744901 3.727692 0.965185 0.000000 5.979641 6.404229 5.378082 3.175960 4.936542 1.767726 4.012972 4.891809 0.000000 5.132985 5.488085 4.549888 3.806615 4.141972 2.290812 3.840990 4.782632 0.992969 0.000000 5.124801 5.883812 4.905278 4.007329 3.774248 2.170084 0.987772 1.560413 3.429200 3.451361 0.000000 6.701048 7.031865 6.100480 3.744745 5.652138 2.392339 4.924596 5.789467 0.965003 1.568827 4.289181 0.000000 2.815769 3.256544 3.028322 6.268423 0.979776 4.187908 2.791409 3.386935 4.440159 3.719559 3.190960 5.124994 0.000000 3.189065 3.836000 3.265811 5.596297 1.550941 3.636839 1.816867 2.426181 4.155966 3.595911 2.294870 4.948671 0.979593 0.000000 6.473942 7.106635 5.681753 0.965138 5.977972 3.288913 4.317070 5.011464 2.757446 3.213468 3.994589 3.370335 5.791466 5.217419 0.000000 6.239165 6.809239 5.491939 1.545836 5.546419 2.536687 4.069267 4.857719 1.780084 2.323317 3.625309 2.407179 5.253406 4.755472 0.982660 0.000000 6.490497 7.137163 6.171953 3.654312 5.041398 0.983837 2.730691 3.203752 2.745194 3.191899 1.748415 3.359099 4.303072 3.620166 3.834434 3.250865 0.000000 6.793914 7.375041 6.579175 4.573112 5.181891 1.547724 3.195523 3.586947 3.197807 3.559304 2.257867 3.645534 4.327950 3.761134 4.726453 4.056240 0.965194 0.000000 2.766115 3.207175 1.793046 5.065068 3.326966 5.143931 4.260706 5.041156 4.363159 3.660719 4.709413 5.061749 3.837327 3.820250 4.218633 4.129495 5.673715 6.257948 0.000000 3.188629 3.834681 2.306728 4.301225 3.474571 4.644458 3.616131 4.359790 4.081114 3.547689 4.066550 4.887743 3.862212 3.592141 3.531183 3.568938 5.088045 5.766773 0.991702 0.000000 3.415646 3.735314 2.444203 5.342298 4.237255 5.866419 5.124017 5.880172 4.925160 4.283989 5.554247 5.550045 4.788298 4.782275 4.452700 4.493409 6.443572 7.076405 0.964741 1.568207 0.000000 4.317395 5.139121 3.646650 3.246690 4.160867 4.040397 2.801762 3.379633 4.009947 3.839764 3.184894 4.929111 4.295749 3.646054 2.784224 3.070829 4.249266 5.072347 2.705879 1.718466 3.176355 0.000000 5.044817 5.797673 4.307923 2.305440 4.736442 3.579576 3.159582 3.809523 3.407607 3.431102 3.245551 4.280202 4.733584 4.090306 1.804868 2.187303 3.904590 4.793515 3.083255 2.167933 3.463519 0.982008 0.000000 4.138138 5.001754 3.638045 3.488194 3.626543 3.518580 1.824602 2.424983 3.839814 3.660251 2.288629 4.800986 3.622475 2.851275 3.162547 3.232360 3.577773 4.336141 3.081393 2.193828 3.759380 0.980004 1.551969 0.000000 3.757207 3.936119 3.251777 5.108996 2.968172 3.634692 4.019233 4.957285 2.696180 1.704864 4.004117 3.147213 2.803522 3.073115 4.375672 3.679702 4.345484 4.593723 2.799433 3.091977 3.513675 4.020712 3.988017 3.845486 0.000000 3.276332 3.519470 2.580265 4.934558 2.940517 4.072796 4.030186 4.956346 3.096074 2.184494 4.180403 3.656827 3.058241 3.235109 4.113674 3.603280 4.753079 5.153275 1.841677 2.244094 2.536132 3.446680 3.504876 3.458586 0.978679 0.000000 3.286319 3.544343 2.996639 5.419908 2.126518 3.568475 3.426233 4.307868 3.113176 2.200985 3.509079 3.676498 1.834003 2.195344 4.782392 4.113175 4.094602 4.249938 3.030093 3.227128 3.891827 3.997261 4.133599 3.612852 0.982457 1.535575 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:-3.6526,.06,-.2611;-4.2787,.0161,.4719;-3.0403,-.6945,-.1187;3.2629,-1.7039,-.8541;-2.4207,1.3844,.1026;2.4344,1.1665,.5142;.27,1.4964,-1.5949;.2837,2.0119,-2.4107;2.0196,-.1487,1.6202;1.0439,-.1199,1.8024;1.13,1.6763,-1.1434;2.4573,-.1986,2.4787;-1.6733,1.9662,.3532;-1.0235,1.8616,-.3724;2.4835,-2.0013,-.3688;2.3881,-1.366,.3747;2.5922,1.8277,-.197;2.5936,2.6832,.2501;-1.7037,-1.8643,.1266;-1.03,-1.7241,-.5875;-1.8604,-2.8151,.1736;.1671,-1.2994,-1.7449;1.0075,-1.5627,-1.3104;.1893,-.3197,-1.751;-.6493,-.0641,1.9932;-1.0019,-.8048,1.4595;-.965,.7296,1.5077; 0.8895699 0.5657189 0.5034993 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= 2.38D-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 -688.327584300664 -688.327584301 1 6.859645942060e+02 -2.826571839891e+03 8.528885634442e+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 7.7542 159.89 0.0316 0.000 44 46 0.13039 45 46 0.67205 45 47 -0.10045 -688.042621657 2 Singlet-A 7.8277 158.39 0.0485 0.000 44 46 0.67852 45 46 -0.13075 3 Singlet-A 7.8940 157.06 0.0507 0.000 43 46 0.68461 4 Singlet-A 7.9416 156.12 0.0248 0.000 42 46 0.65716 42 47 0.10536 42 48 -0.12026 5 Singlet-A 8.0009 154.96 0.0535 0.000 40 46 0.66479 40 47 0.14009 6 Singlet-A 8.0297 154.41 0.0045 0.000 41 46 0.63051 41 47 -0.19061 7 Singlet-A 8.1239 152.62 0.0798 0.000 37 46 0.13459 38 46 0.25778 38 47 0.11058 39 46 0.60271 8 Singlet-A 8.1624 151.90 0.1845 0.000 37 46 0.60721 37 47 0.11823 38 46 0.19028 39 46 -0.22185 9 Singlet-A 8.2044 151.12 0.1321 0.000 37 46 -0.24224 38 46 0.58075 39 46 -0.17345 39 47 0.11453 41 46 -0.10752 41 47 0.10500 10 Singlet-A 8.6325 143.62 0.0105 0.000 41 46 0.12262 45 46 0.12091 45 47 0.65761 45 50 -0.10356 11 Singlet-A 8.7912 141.03 0.0095 0.000 41 46 0.19216 41 47 0.35763 41 50 -0.10526 42 47 0.12933 43 46 0.10263 43 47 0.46238 44 47 0.18619 45 47 -0.15022 12 Singlet-A 8.7990 140.91 0.0174 0.000 41 47 -0.11648 43 47 -0.12341 44 47 0.66232 13 Singlet-A 8.8734 139.73 0.0107 0.000 41 46 -0.10544 41 47 -0.44866 42 47 -0.12903 43 47 0.47423 14 Singlet-A 8.9105 139.14 0.0087 0.000 41 47 -0.16730 42 46 -0.16712 42 47 0.56663 42 48 -0.19537 42 50 0.16911 15 Singlet-A 8.9847 138.00 0.0059 0.000 45 48 0.66849 16 Singlet-A 9.0080 137.64 0.0096 0.000 40 46 -0.17620 40 47 0.58985 40 48 0.17559 40 51 0.13907 17 Singlet-A 9.0210 137.44 0.0126 0.000 36 46 0.12423 38 47 0.25515 39 47 -0.29255 44 48 0.48221 18 Singlet-A 9.0621 136.82 0.0283 0.000 38 46 -0.11030 38 47 -0.19974 39 47 0.35926 39 48 0.13245 42 48 -0.11205 43 48 -0.10028 44 48 0.46492 19 Singlet-A 9.1344 135.73 0.0078 0.000 37 46 -0.10187 37 47 0.26001 37 48 -0.16517 37 49 -0.13829 38 46 -0.10827 38 47 0.39563 39 47 0.23632 40 48 -0.26242 20 Singlet-A 9.1526 135.46 0.0316 0.000 37 46 -0.10767 37 47 0.48786 38 47 -0.17587 38 48 -0.18392 39 47 -0.17328 39 48 -0.18095 41 48 -0.11381 42 48 0.11026 44 48 0.10485 PT3094.100S Sat Oct 1 15:20:03 2022 -19.12919 -19.12868 -19.12675 -19.12507 -19.12303 -19.12215 -19.11454 -19.11231 -19.11008 -1.02807 -1.02058 -1.01928 -1.01268 -1.00830 -1.00703 -0.99897 -0.99242 -0.98917 -0.54319 -0.54033 -0.53759 -0.53225 -0.52967 -0.52825 -0.52328 -0.52055 -0.51920 -0.43618 -0.43024 -0.42703 -0.40528 -0.39988 -0.39630 -0.38636 -0.38153 -0.36793 -0.32930 -0.32908 -0.32776 -0.32365 -0.32183 -0.32049 -0.31757 -0.31548 -0.31120 0.00419 0.03470 0.04643 0.05541 0.07082 0.07722 0.09115 0.10074 0.10877 0.12187 0.12379 0.12921 0.13949 0.14448 0.14588 0.14778 0.15807 0.16229 0.17227 0.17692 0.18371 0.19551 0.19869 0.20404 0.21080 0.21454 0.22092 0.22577 0.23523 0.23948 0.24397 0.24882 0.26060 0.26412 0.26835 0.27486 0.27623 0.27832 0.28840 0.29273 0.29497 0.29702 0.30071 0.30798 0.33513 0.35699 0.37361 0.40191 0.41794 0.43495 0.46040 0.47111 0.47226 0.48795 0.50750 0.51891 0.53387 0.53880 0.55184 0.55836 0.56727 0.57788 0.58247 0.59263 0.60815 0.61247 0.62971 0.64325 0.64533 0.66844 0.67206 0.69238 0.92242 0.94582 0.95237 0.97318 0.98068 0.99535 0.99711 1.00315 1.01386 1.02480 1.04502 1.04852 1.05454 1.06255 1.06932 1.07152 1.07725 1.08785 1.09128 1.09604 1.09909 1.10671 1.11284 1.11868 1.12269 1.14644 1.15803 1.21562 1.23758 1.24240 1.25122 1.27078 1.29561 1.30237 1.31032 1.31663 1.32108 1.33008 1.34298 1.35457 1.36646 1.37856 1.38925 1.40397 1.40869 1.42795 1.43663 1.44660 1.47106 1.49352 1.50965 1.52540 1.53795 1.55492 1.58155 1.58738 1.59511 1.60533 1.61464 1.65520 1.66040 1.69007 1.70087 1.71240 1.72486 1.74437 1.76925 1.77910 1.78679 1.82370 1.83818 1.85551 2.01951 2.02758 2.03491 2.04402 2.05099 2.05996 2.22503 2.24662 2.26973 2.29930 2.30590 2.32332 2.33452 2.36046 2.36762 2.40359 2.42902 2.45824 2.55098 2.57527 2.57795 2.59119 2.61230 2.62469 2.68753 2.69710 2.71463 2.71518 2.72942 2.73911 2.76984 2.78359 2.80886 2.81719 2.85011 2.86481 3.06773 3.07504 3.08670 3.08961 3.09437 3.09851 3.10719 3.11080 3.13008 3.13500 3.13987 3.14753 3.15178 3.16239 3.17144 3.18325 3.18975 3.19633 3.29338 3.29945 3.31294 3.31679 3.31919 3.33106 3.34228 3.35677 3.38832 3.67668 3.68106 3.70374 3.71238 3.72417 3.73323 3.74164 3.75994 3.78053 3.89762 3.90073 3.91289 3.92356 3.92737 3.93152 3.94447 3.95088 3.96115 5.00281 5.00878 5.01458 5.01908 5.03196 5.03604 5.04495 5.05647 5.06876 5.35761 5.38307 5.39762 5.41758 5.43766 5.45732 5.48443 5.48653 5.49317 5.63921 5.65932 5.66837 5.67119 5.67733 5.68990 5.72290 5.73191 5.76525 49.87142 49.88417 49.89051 49.91032 49.92181 49.93158 49.93676 49.95262 49.97432 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 -0.725932 0.311775 0.407516 0.309820 0.390947 0.421090 -0.755216 0.338219 -0.763098 0.417701 0.434718 0.343686 -0.772963 0.386121 -0.727905 0.408721 -0.742708 0.321560 -0.772296 0.414617 0.346268 -0.765429 0.408046 0.367753 -0.730398 0.371350 0.356037 0.00000 3.8128 0.4307 1.6441 4.1744 -53.3522 -59.4544 -61.6699 15.2711 0.8103 -8.3290 4.8067 -1.2956 -3.5110 15.2711 0.8103 -8.3290 10.1669 3.5231 -2.2676 2.0137 -21.4739 46.0886 33.7900 21.9013 -4.0161 12.5227 -1378.0400 -762.7158 -566.0732 11.4449 -111.2301 215.1700 -46.7995 64.6653 -75.3382 -396.5999 -308.0878 -216.5704 27.3844 11.4694 -1.1797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3275843 RMSD=1.091e-09 PG=C01 [X(H18O9)] 0 3.3882489765 -0.5401105052 1.3481201461 0 3.6107148742 -0.7671088763 2.2593090798 0 2.7999374997 0.2432313583 1.417053151 0 -2.4379327438 2.3451541956 -1.6548475634 0 2.0900294186 -1.70964097 0.7560177602 0 -2.4075071977 -0.8594566129 -0.928724391 0 0.4717654984 -1.0052551434 -1.8932557902 0 0.8183746271 -1.3043144236 -2.7429661051 0 -2.5079690756 0.0770322209 0.5671867793 0 -1.7249389014 -0.1422407319 1.1370739043 0 -0.5041055439 -1.1540045451 -1.9285082105 0 -3.2883310677 -0.0120978079 1.127830581 0 1.2948229538 -2.2135946269 0.4846542181 0 1.05211339 -1.8423470869 -0.3887695718 0 -1.9588514386 2.3968501272 -0.8186055996 0 -2.231869121 1.5964021721 -0.3182415636 0 -2.2409392467 -1.3012716724 -1.7918524057 0 -2.4705242225 -2.2278385451 -1.6491472129 0 1.5324170519 1.5108445632 1.3775048245 0 1.2563014431 1.6481054526 0.4349586966 0 1.676787285 2.3880846478 1.7521133202 0 0.7098365808 1.6972665502 -1.1935630717 0 -0.2285111806 1.9746704457 -1.1105579838 0 0.6655753352 0.762047102 -1.4830672731 0 -0.3087462638 -0.4986982803 2.0167876114 0 0.2694018889 0.2849384665 1.9194656243 0 0.1717644213 -1.1930929792 1.5146453405 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:3.3882,-.5401,1.3481;3.6107,-.7671,2.2593;2.7999,.2432,1.4171;-2.4379,2.3452,-1.6548;2.09,-1.7096,.756;-2.4075,-.8595,-.9287;.4718,-1.0053,-1.8933;.8184,-1.3043,-2.743;-2.508,.077,.5672;-1.7249,-.1422,1.1371;-.5041,-1.154,-1.9285;-3.2883,-.0121,1.1278;1.2948,-2.2136,.4847;1.0521,-1.8423,-.3888;-1.9589,2.3969,-.8186;-2.2319,1.5964,-.3182;-2.2409,-1.3013,-1.7919;-2.4705,-2.2278,-1.6491;1.5324,1.5108,1.3775;1.2563,1.6481,.435;1.6768,2.3881,1.7521;.7098,1.6973,-1.1936;-.2285,1.9747,-1.1106;.6656,.762,-1.4831;-.3087,-.4987,2.0168;.2694,.2849,1.9195;.1718,-1.1931,1.5146; 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 CONF107 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 45 599.4052160957 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) -0.0247714433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965031 0.000000 0.982083 1.545167 0.000000 7.161492 7.848117 6.425725 0.000000 1.844928 2.336822 2.180515 6.538813 0.000000 6.235126 6.811100 5.816878 3.285987 4.877397 0.000000 4.385060 5.210903 4.235239 4.443920 3.183330 3.040031 0.000000 4.891344 5.754000 4.860787 5.010605 3.744901 3.727692 0.965185 0.000000 5.979641 6.404229 5.378082 3.175960 4.936542 1.767726 4.012972 4.891809 0.000000 5.132985 5.488085 4.549888 3.806615 4.141972 2.290812 3.840990 4.782632 0.992969 0.000000 5.124801 5.883812 4.905278 4.007329 3.774248 2.170084 0.987772 1.560413 3.429200 3.451361 0.000000 6.701048 7.031865 6.100480 3.744745 5.652138 2.392339 4.924596 5.789467 0.965003 1.568827 4.289181 0.000000 2.815769 3.256544 3.028322 6.268423 0.979776 4.187908 2.791409 3.386935 4.440159 3.719559 3.190960 5.124994 0.000000 3.189065 3.836000 3.265811 5.596297 1.550941 3.636839 1.816867 2.426181 4.155966 3.595911 2.294870 4.948671 0.979593 0.000000 6.473942 7.106635 5.681753 0.965138 5.977972 3.288913 4.317070 5.011464 2.757446 3.213468 3.994589 3.370335 5.791466 5.217419 0.000000 6.239165 6.809239 5.491939 1.545836 5.546419 2.536687 4.069267 4.857719 1.780084 2.323317 3.625309 2.407179 5.253406 4.755472 0.982660 0.000000 6.490497 7.137163 6.171953 3.654312 5.041398 0.983837 2.730691 3.203752 2.745194 3.191899 1.748415 3.359099 4.303072 3.620166 3.834434 3.250865 0.000000 6.793914 7.375041 6.579175 4.573112 5.181891 1.547724 3.195523 3.586947 3.197807 3.559304 2.257867 3.645534 4.327950 3.761134 4.726453 4.056240 0.965194 0.000000 2.766115 3.207175 1.793046 5.065068 3.326966 5.143931 4.260706 5.041156 4.363159 3.660719 4.709413 5.061749 3.837327 3.820250 4.218633 4.129495 5.673715 6.257948 0.000000 3.188629 3.834681 2.306728 4.301225 3.474571 4.644458 3.616131 4.359790 4.081114 3.547689 4.066550 4.887743 3.862212 3.592141 3.531183 3.568938 5.088045 5.766773 0.991702 0.000000 3.415646 3.735314 2.444203 5.342298 4.237255 5.866419 5.124017 5.880172 4.925160 4.283989 5.554247 5.550045 4.788298 4.782275 4.452700 4.493409 6.443572 7.076405 0.964741 1.568207 0.000000 4.317395 5.139121 3.646650 3.246690 4.160867 4.040397 2.801762 3.379633 4.009947 3.839764 3.184894 4.929111 4.295749 3.646054 2.784224 3.070829 4.249266 5.072347 2.705879 1.718466 3.176355 0.000000 5.044817 5.797673 4.307923 2.305440 4.736442 3.579576 3.159582 3.809523 3.407607 3.431102 3.245551 4.280202 4.733584 4.090306 1.804868 2.187303 3.904590 4.793515 3.083255 2.167933 3.463519 0.982008 0.000000 4.138138 5.001754 3.638045 3.488194 3.626543 3.518580 1.824602 2.424983 3.839814 3.660251 2.288629 4.800986 3.622475 2.851275 3.162547 3.232360 3.577773 4.336141 3.081393 2.193828 3.759380 0.980004 1.551969 0.000000 3.757207 3.936119 3.251777 5.108996 2.968172 3.634692 4.019233 4.957285 2.696180 1.704864 4.004117 3.147213 2.803522 3.073115 4.375672 3.679702 4.345484 4.593723 2.799433 3.091977 3.513675 4.020712 3.988017 3.845486 0.000000 3.276332 3.519470 2.580265 4.934558 2.940517 4.072796 4.030186 4.956346 3.096074 2.184494 4.180403 3.656827 3.058241 3.235109 4.113674 3.603280 4.753079 5.153275 1.841677 2.244094 2.536132 3.446680 3.504876 3.458586 0.978679 0.000000 3.286319 3.544343 2.996639 5.419908 2.126518 3.568475 3.426233 4.307868 3.113176 2.200985 3.509079 3.676498 1.834003 2.195344 4.782392 4.113175 4.094602 4.249938 3.030093 3.227128 3.891827 3.997261 4.133599 3.612852 0.982457 1.535575 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:-3.6526,.06,-.2611;-4.2787,.0161,.4719;-3.0403,-.6945,-.1187;3.2629,-1.7039,-.8541;-2.4207,1.3844,.1026;2.4344,1.1665,.5142;.27,1.4964,-1.5949;.2837,2.0119,-2.4107;2.0196,-.1487,1.6202;1.0439,-.1199,1.8024;1.13,1.6763,-1.1434;2.4573,-.1986,2.4787;-1.6733,1.9662,.3532;-1.0235,1.8616,-.3724;2.4835,-2.0013,-.3688;2.3881,-1.366,.3747;2.5922,1.8277,-.197;2.5936,2.6832,.2501;-1.7037,-1.8643,.1266;-1.03,-1.7241,-.5875;-1.8604,-2.8151,.1736;.1671,-1.2994,-1.7449;1.0075,-1.5627,-1.3104;.1893,-.3197,-1.751;-.6493,-.0641,1.9932;-1.0019,-.8048,1.4595;-.965,.7296,1.5077; 0.8895699 0.5657189 0.5034993 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= 567 561 561 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334716448230 -688.351541515286 -0.016825067056 -688.351613687165 -0.000072171879 -688.351626930445 -0.000013243280 -688.351634322084 -0.000007391639 -688.351634376147 -0.000000054064 -688.351634394295 -0.000000018148 -688.351634394552 -0.000000000256 -688.351634395 8 6.859050180217e+02 -2.826741345994e+03 8.530935956372e+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. PT930.900S Sat Oct 1 15:22:01 2022 -19.12889 -19.12837 -19.12647 -19.12489 -19.12289 -19.12199 -19.11434 -19.11218 -19.10997 -1.02719 -1.01968 -1.01841 -1.01165 -1.00728 -1.00597 -0.99796 -0.99142 -0.98807 -0.54217 -0.53928 -0.53657 -0.53125 -0.52860 -0.52715 -0.52229 -0.51948 -0.51815 -0.43615 -0.43034 -0.42704 -0.40553 -0.40009 -0.39656 -0.38644 -0.38166 -0.36819 -0.32951 -0.32933 -0.32799 -0.32390 -0.32216 -0.32073 -0.31775 -0.31569 -0.31145 0.00312 0.03325 0.04474 0.05372 0.06918 0.07556 0.08985 0.09961 0.10718 0.12086 0.12297 0.12827 0.13832 0.14209 0.14462 0.14668 0.15618 0.16064 0.17093 0.17473 0.18141 0.19175 0.19545 0.20150 0.20704 0.20996 0.21833 0.22212 0.23071 0.23367 0.24191 0.24550 0.25496 0.26066 0.26339 0.27230 0.27312 0.27398 0.28467 0.28842 0.29186 0.29440 0.29619 0.30552 0.32520 0.34269 0.36072 0.38764 0.40401 0.41677 0.43964 0.44977 0.45633 0.46158 0.48509 0.48961 0.49909 0.50349 0.51492 0.52451 0.53195 0.53727 0.54810 0.55291 0.55933 0.56790 0.56959 0.58499 0.58776 0.59457 0.61182 0.61449 0.61996 0.63518 0.64015 0.65173 0.65846 0.67512 0.68145 0.68557 0.70272 0.70722 0.74131 0.75316 0.75547 0.76970 0.78825 0.79282 0.80023 0.80639 0.80908 0.83332 0.84244 0.84783 0.86212 0.86588 0.87005 0.88145 0.88897 0.89115 0.89936 0.90563 0.91282 0.91511 0.92364 0.93502 0.93759 0.94884 0.95828 0.96795 0.97242 0.98348 0.98681 0.99819 1.00332 1.01263 1.01796 1.02266 1.03433 1.04505 1.04915 1.06358 1.06533 1.06971 1.07442 1.07711 1.09033 1.09475 1.09742 1.10346 1.11491 1.12365 1.13121 1.13534 1.14005 1.15139 1.15516 1.16832 1.17192 1.19215 1.21031 1.21263 1.24160 1.25037 1.26273 1.27019 1.27442 1.28932 1.30151 1.31756 1.32203 1.33454 1.34155 1.34375 1.35603 1.36756 1.37544 1.38398 1.42834 1.42977 1.45079 1.45378 1.46018 1.47146 1.49103 1.51258 1.52961 1.53467 1.53663 1.55404 1.56610 1.57831 1.58088 1.58581 1.59472 1.61536 1.62922 1.63505 1.65075 1.65941 1.66503 1.69983 1.72654 1.74362 1.79693 1.81874 1.84284 1.86712 1.88364 1.90388 1.93363 1.95836 2.05155 2.08218 2.10969 2.12100 2.14038 2.19068 2.20926 2.22265 2.23048 2.24229 2.25999 2.26956 2.30828 2.33893 2.38612 2.67472 2.71540 2.71924 2.73310 2.74328 2.75261 2.77254 2.78034 2.79426 2.80019 2.83630 2.85572 2.88116 2.89284 2.90407 2.97044 2.97604 3.00279 3.10267 3.11585 3.12803 3.13588 3.15559 3.16766 3.18247 3.18415 3.22000 3.24030 3.24603 3.25893 3.27770 3.29018 3.29919 3.30010 3.31616 3.32894 3.35061 3.35458 3.35875 3.37482 3.38725 3.39812 3.40389 3.41587 3.43456 3.45185 3.45434 3.46738 3.47875 3.48860 3.49838 3.50236 3.51472 3.52357 3.53404 3.53742 3.55197 3.57300 3.57394 3.59530 3.60554 3.63953 3.64538 3.77963 3.80453 3.83401 3.84555 3.86335 3.87599 3.91937 3.97274 3.98950 4.01584 4.02808 4.03240 4.03543 4.04550 4.07076 4.12412 4.15557 4.16263 4.17290 4.17572 4.18371 4.20376 4.20999 4.22259 4.23099 4.28487 4.31039 4.31579 4.32381 4.33843 4.34661 4.35847 4.36367 4.39362 4.41506 4.42348 4.63587 4.63863 4.64250 4.65137 4.65538 4.65763 4.74913 4.76169 4.77183 4.82415 4.84487 4.85695 4.86779 4.87930 4.89296 4.89725 4.90414 4.91109 5.01474 5.03132 5.04259 5.05053 5.05418 5.08642 5.13682 5.14551 5.14878 5.15954 5.18555 5.20672 5.21171 5.22819 5.24693 5.26261 5.27217 5.27761 5.27966 5.28872 5.29624 5.29908 5.31732 5.32809 5.33222 5.34632 5.35158 5.37033 5.38261 5.39041 5.40182 5.40788 5.41017 5.41917 5.43294 5.44593 5.45527 5.46256 5.47226 5.47596 5.48919 5.49309 5.53874 5.57062 5.57476 5.57599 5.58422 5.58608 5.58881 5.59671 5.60202 5.61246 5.61487 5.62181 5.63452 5.65970 5.66885 5.69466 5.71347 5.72149 5.73948 5.74071 5.78056 5.78507 5.79860 5.80209 5.87511 5.89356 5.91750 5.92131 5.96060 5.99512 6.92939 6.94134 6.94732 6.95975 6.97018 6.98660 6.98958 7.00514 7.00658 7.01844 7.03209 7.03479 7.05578 7.07178 7.09438 7.11559 7.12438 7.16651 14.35908 14.37254 14.37552 14.38235 14.38571 14.38717 14.38746 14.39093 14.39608 14.40267 14.40536 14.41387 14.41773 14.42795 14.43279 14.44497 14.45114 14.45291 14.45577 14.45883 14.46221 14.47378 14.47583 14.49174 14.49641 14.50143 14.50667 14.66836 14.67066 14.67361 14.67633 14.67901 14.68200 14.68599 14.70509 14.72206 15.04994 15.05513 15.06157 15.06741 15.07268 15.07329 15.07740 15.08351 15.08686 50.00494 50.01138 50.01564 50.02557 50.04387 50.04877 50.06524 50.09035 50.10100 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 -0.766908 0.287822 0.465137 0.288867 0.435157 0.494077 -0.762941 0.299762 -0.786649 0.492116 0.490312 0.302003 -0.868794 0.440117 -0.775080 0.470283 -0.807105 0.297831 -0.774505 0.487176 0.306358 -0.879051 0.464980 0.416984 -0.818478 0.393909 0.406621 -0.00000 3.7000 0.3958 1.5661 4.0373 -53.0700 -58.6709 -60.8849 14.6878 0.8191 -8.0446 4.4719 -1.1290 -3.3430 14.6878 0.8191 -8.0446 9.6551 2.8077 -1.9807 2.0865 -20.2307 44.2101 32.6737 21.3811 -4.0206 11.9820 -1372.9070 -753.5889 -559.0403 8.7431 -108.5628 208.3123 -44.0140 64.3364 -73.5182 -393.3138 -305.9417 -214.6593 26.2226 9.3037 -1.4421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF107 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3516344 RMSD=7.934e-09 Dipole=-1.5800317,-0.0740331,-0.1447962 Quadrupole=2.9901627,-6.7896039,3.7994412,5.9462643,4.1306346,8.7863466 PG=C01 [X(H18O9)] 0 3.3882489765 -0.5401105052 1.3481201461 0 3.6107148742 -0.7671088763 2.2593090798 0 2.7999374997 0.2432313583 1.417053151 0 -2.4379327438 2.3451541956 -1.6548475634 0 2.0900294186 -1.70964097 0.7560177602 0 -2.4075071977 -0.8594566129 -0.928724391 0 0.4717654984 -1.0052551434 -1.8932557902 0 0.8183746271 -1.3043144236 -2.7429661051 0 -2.5079690756 0.0770322209 0.5671867793 0 -1.7249389014 -0.1422407319 1.1370739043 0 -0.5041055439 -1.1540045451 -1.9285082105 0 -3.2883310677 -0.0120978079 1.127830581 0 1.2948229538 -2.2135946269 0.4846542181 0 1.05211339 -1.8423470869 -0.3887695718 0 -1.9588514386 2.3968501272 -0.8186055996 0 -2.231869121 1.5964021721 -0.3182415636 0 -2.2409392467 -1.3012716724 -1.7918524057 0 -2.4705242225 -2.2278385451 -1.6491472129 0 1.5324170519 1.5108445632 1.3775048245 0 1.2563014431 1.6481054526 0.4349586966 0 1.676787285 2.3880846478 1.7521133202 0 0.7098365808 1.6972665502 -1.1935630717 0 -0.2285111806 1.9746704457 -1.1105579838 0 0.6655753352 0.762047102 -1.4830672731 0 -0.3087462638 -0.4986982803 2.0167876114 0 0.2694018889 0.2849384665 1.9194656243 0 0.1717644213 -1.1930929792 1.5146453405