Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF196 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:.1217,-.8794,-1.1092;-.7041,-.5315,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9357,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0179,-3.0496,1.6061;.7565,-3.0251,2.957; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211524/Gau-25656.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211524/" 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 CONF196 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 1 2 3 4 5 5 6 7 7 7 9 9 10 11 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 18 9 7 15 9 13 17 8 11 24 10 12 19 13 14 25 16 23 18 26 20 21 22 23 24 26 27 0.9815 0.9804 1.8217 1.7606 1.7921 1.8264 0.9779 1.8682 0.974 0.962 0.9619 0.9903 1.882 0.989 0.962 1.6973 1.7026 0.983 1.7546 0.9625 1.8336 0.9816 1.7312 0.986 0.9622 1.74 0.978 0.9728 0.9845 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 3 3 3 8 8 11 2 2 2 5 5 10 5 5 11 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 18 4 18 18 8 11 24 11 24 24 5 10 12 10 12 12 11 14 14 16 23 23 18 26 26 20 21 21 23 24 24 26 27 27 102.5675 101.0882 102.0994 96.524 99.1951 148.2973 114.8537 93.8913 86.3286 106.2655 130.5479 116.7353 90.6539 103.2074 120.3281 108.0878 125.8156 106.2314 97.1658 104.0872 102.1637 104.4825 92.2565 106.6588 104.5611 105.1878 102.7213 102.4306 102.9312 103.9377 94.3431 103.0438 103.7144 103.5064 105.4642 104.5843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 9 9 7 13 1 19 15 7 17 1 1 1 9 9 7 13 1 19 15 7 17 2 3 4 5 10 11 14 18 20 23 24 26 2 3 4 5 10 11 14 18 20 23 24 26 9 7 15 13 19 13 25 17 22 22 22 25 9 7 15 13 19 13 25 17 22 22 22 25 7 5 19 3 4 1 1 13 1 3 4 5 7 5 19 3 4 1 1 13 1 3 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.0196 172.5227 165.8567 176.0303 170.8951 176.9972 175.1888 174.2464 171.2231 169.7891 178.0541 178.5679 185.965 173.0741 178.3043 183.6997 182.5983 180.7367 181.0249 175.8162 187.8116 175.7747 180.1004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 4 4 4 18 18 18 3 3 3 4 4 4 18 18 18 2 2 3 3 18 18 2 2 3 3 4 4 3 3 8 8 24 24 3 3 8 8 11 11 2 2 10 10 12 12 2 2 5 5 12 12 5 5 11 11 4 4 16 16 6 6 18 18 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 22 8 11 24 8 11 24 8 11 24 5 10 12 5 10 12 5 10 12 16 23 16 23 16 23 6 26 6 26 6 26 5 14 5 14 5 14 20 23 20 23 20 23 11 14 11 14 11 14 20 21 20 21 20 21 26 27 26 27 20 24 20 24 14 27 14 27 23 24 23 24 146.0285 37.2739 -79.5546 -112.2706 138.9749 22.1463 42.9263 -65.8282 177.3432 -35.9626 71.8928 -168.8407 -133.3743 -25.519 93.7475 64.5535 172.4089 -68.3246 -179.0708 74.8272 77.5058 -28.5962 -39.1494 -145.2514 56.6977 -52.3405 161.2762 52.238 -80.8888 170.073 -41.3906 63.8936 -157.3364 -52.0522 43.7708 149.0551 73.2639 -22.4983 -169.3428 94.895 -17.5154 -113.2776 40.5295 -61.5639 -62.1097 -164.203 167.706 65.6127 -34.9621 72.2623 58.817 166.0414 -162.508 -55.2836 53.3575 162.7462 -46.6879 62.7009 -78.5334 24.5341 176.4841 -80.4485 -111.0426 138.9473 -2.0896 -112.0997 73.7576 -30.7826 -31.6482 -136.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 596.0377424256 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00103 0.00133 0.00261 0.00333 0.00410 0.00421 0.00446 0.00478 0.00545 0.00685 0.00741 0.00899 0.01172 0.01424 0.01550 0.01652 0.01890 0.02500 0.02884 0.03221 0.03282 0.03825 0.03885 0.04012 0.04106 0.04275 0.04408 0.04485 0.04582 0.04856 0.04896 0.05138 0.05272 0.05405 0.05667 0.05784 0.05813 0.05992 0.06110 0.06239 0.06269 0.06502 0.06576 0.06665 0.07048 0.07226 0.07364 0.07477 0.07675 0.07846 0.08175 0.08428 0.09450 0.09711 0.10745 0.11179 0.40980 0.44678 0.45676 0.47054 0.47451 0.48560 0.48995 0.49396 0.49700 0.50634 0.50989 0.53143 0.54969 0.55052 0.55069 0.55093 0.55169 0.64000 -8.95510717e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.85574 1.85314 3.41290 3.36381 3.41942 3.48325 1.85772 3.47559 1.84977 1.82383 1.82312 1.86912 3.47083 1.86700 1.82325 3.29958 3.31046 1.85576 3.41432 1.82375 3.49604 1.86082 3.34881 1.86677 1.82390 3.32849 1.85124 1.84840 1.86141 1.82382 1.79870 1.79562 1.78207 1.70165 1.77533 2.51203 2.13337 1.61918 1.46872 1.86165 2.21584 2.05740 1.52041 1.86597 2.18333 1.85750 2.13816 1.85902 1.70149 1.82874 1.78871 1.83461 1.58977 1.93516 1.83607 1.93030 1.81041 1.77609 1.92396 1.83600 1.74910 1.78858 1.81527 1.78791 1.90611 1.83376 2.92712 2.91554 2.96539 2.97436 3.05569 2.93841 3.09031 3.05276 3.05785 2.97682 3.00932 3.06933 3.14158 3.26251 3.03604 3.06916 3.28202 3.21438 3.12865 3.18769 3.18012 3.23411 3.07148 3.14227 2.62298 0.69727 -1.36662 -1.85104 2.50644 0.44255 0.81619 -1.10952 3.10977 -0.65411 1.18474 -2.87904 -2.38314 -0.54428 1.67512 1.15168 2.99054 -1.07325 -3.10171 1.26300 1.36222 -0.55625 -0.74239 -2.66087 1.02739 -0.99375 2.87220 0.85106 -1.32876 2.93328 -0.70332 1.14517 -2.85512 -1.00663 0.72047 2.56896 1.38022 -0.40487 -2.72268 1.77541 -0.16780 -1.95290 0.71732 -1.08410 -1.13290 -2.93432 2.98493 1.18351 -0.34324 1.58761 1.22343 -3.12891 -2.73694 -0.80609 0.82377 2.75386 -0.93264 0.99746 -1.36716 0.44459 3.07623 -1.39521 -1.89140 2.40918 0.05811 -1.92449 1.12771 -0.73023 -0.86835 -2.72630 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 -0.00002 -0.00003 -0.00015 -0.00011 0.00014 -0.00016 0.00003 -0.00007 -0.00000 0.00000 -0.00000 -0.00001 -0.00010 -0.00000 0.00000 -0.00008 0.00012 0.00005 -0.00048 0.00000 -0.00033 -0.00000 -0.00013 0.00004 0.00003 -0.00012 0.00004 0.00001 0.00003 0.00001 0.00008 -0.00018 -0.00014 -0.00005 0.00007 0.00024 0.00078 0.00002 0.00036 0.00004 -0.00051 -0.00024 0.00007 0.00012 0.00019 0.00002 -0.00039 0.00002 0.00010 -0.00001 -0.00000 -0.00003 -0.00019 -0.00023 0.00002 0.00015 0.00037 0.00029 -0.00018 -0.00017 -0.00022 0.00016 -0.00000 -0.00036 -0.00006 -0.00003 -0.00002 0.00008 0.00031 -0.00015 -0.00051 -0.00010 0.00032 -0.00051 -0.00005 0.00037 -0.00056 0.00026 0.00008 0.00013 0.00003 0.00024 -0.00002 -0.00007 0.00010 0.00021 -0.00019 0.00018 0.00007 0.00003 0.00023 -0.00008 0.00019 0.00005 -0.00027 0.00001 0.00033 0.00002 0.00029 0.00026 0.00028 0.00067 0.00031 0.00033 0.00072 0.00032 0.00034 0.00073 -0.00012 0.00014 -0.00019 0.00006 -0.00048 -0.00023 0.00029 0.00001 0.00031 0.00003 0.00045 0.00017 -0.00016 -0.00015 -0.00102 -0.00101 0.00024 0.00025 -0.00038 -0.00011 0.00066 0.00093 -0.00052 -0.00025 -0.00009 -0.00010 -0.00021 -0.00022 -0.00003 -0.00004 -0.00060 -0.00081 -0.00054 -0.00075 -0.00085 -0.00105 0.00018 0.00001 -0.00000 -0.00017 -0.00002 0.00012 0.00005 0.00020 -0.00052 -0.00033 -0.00021 -0.00001 0.00023 0.00026 0.00041 0.00044 -0.00001 0.00001 0.00003 0.00018 0.00023 0.00011 0.00001 0.00008 0.00001 0.00001 0.00001 0.00002 0.00014 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00021 0.00001 0.00015 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00004 -0.00013 -0.00006 0.00001 0.00013 0.00006 -0.00006 0.00003 0.00000 0.00003 -0.00006 0.00002 -0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00007 0.00001 -0.00006 0.00002 0.00005 0.00000 0.00004 0.00005 0.00001 -0.00019 0.00005 0.00009 -0.00017 0.00006 -0.00001 -0.00016 0.00004 0.00004 -0.00006 0.00001 -0.00013 0.00004 0.00018 0.00014 0.00009 0.00007 0.00009 -0.00004 0.00003 0.00008 0.00001 0.00002 0.00011 -0.00001 -0.00004 0.00007 0.00006 0.00007 0.00010 -0.00034 0.00004 -0.00014 0.00005 0.00007 0.00013 0.00007 0.00010 0.00015 0.00019 0.00021 0.00027 0.00000 0.00004 -0.00001 0.00008 0.00011 0.00006 -0.00002 0.00001 -0.00003 -0.00022 -0.00023 -0.00019 -0.00021 -0.00033 -0.00034 -0.00003 -0.00013 -0.00007 -0.00017 -0.00008 -0.00018 -0.00002 -0.00002 -0.00010 -0.00010 0.00004 0.00004 -0.00002 0.00014 0.00010 0.00026 0.00002 0.00018 -0.00002 0.00005 -0.00001 0.00006 -0.00008 -0.00001 0.00002 0.00007 0.00007 0.00012 0.00008 0.00013 0.00000 0.00000 0.00007 0.00007 -0.00011 -0.00006 -0.00015 -0.00010 -0.00006 -0.00008 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00012 0.00007 0.00037 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00009 0.00006 -0.00027 0.00001 -0.00018 0.00000 -0.00014 0.00006 0.00003 -0.00013 0.00004 0.00001 0.00004 0.00002 0.00007 -0.00014 -0.00028 -0.00011 0.00008 0.00037 0.00084 -0.00004 0.00039 0.00004 -0.00049 -0.00030 0.00009 0.00011 0.00012 0.00005 -0.00036 0.00003 0.00003 0.00001 -0.00006 -0.00001 -0.00014 -0.00023 0.00006 0.00020 0.00037 0.00010 -0.00014 -0.00008 -0.00039 0.00021 -0.00001 -0.00052 -0.00002 0.00001 -0.00008 0.00009 0.00018 -0.00011 -0.00033 0.00005 0.00040 -0.00043 0.00004 0.00033 -0.00052 0.00034 0.00010 0.00015 0.00015 0.00023 -0.00006 0.00000 0.00016 0.00028 -0.00009 -0.00016 0.00011 -0.00010 0.00028 -0.00001 0.00032 0.00012 -0.00017 0.00016 0.00052 0.00023 0.00056 0.00026 0.00031 0.00066 0.00038 0.00044 0.00078 0.00030 0.00035 0.00070 -0.00033 -0.00010 -0.00038 -0.00014 -0.00081 -0.00057 0.00026 -0.00012 0.00024 -0.00014 0.00037 -0.00001 -0.00018 -0.00017 -0.00112 -0.00111 0.00028 0.00029 -0.00040 0.00003 0.00076 0.00119 -0.00050 -0.00007 -0.00011 -0.00005 -0.00023 -0.00016 -0.00011 -0.00005 -0.00058 -0.00074 -0.00047 -0.00063 -0.00077 -0.00092 0.00018 0.00001 0.00007 -0.00010 -0.00013 0.00006 -0.00009 0.00010 -0.00058 -0.00041 -0.00020 -0.00003 0.00023 0.00029 0.00038 0.00043 1.85571 1.85313 3.41279 3.36388 3.41979 3.48320 1.85776 3.47560 1.84978 1.82384 1.82313 1.86913 3.47088 1.86702 1.82326 3.29954 3.31055 1.85581 3.41404 1.82376 3.49586 1.86082 3.34867 1.86683 1.82393 3.32836 1.85128 1.84841 1.86145 1.82384 1.79877 1.79548 1.78179 1.70154 1.77541 2.51240 2.13420 1.61914 1.46911 1.86169 2.21536 2.05709 1.52050 1.86608 2.18344 1.85755 2.13780 1.85905 1.70152 1.82874 1.78865 1.83460 1.58963 1.93493 1.83613 1.93050 1.81079 1.77619 1.92382 1.83591 1.74871 1.78879 1.81526 1.78738 1.90609 1.83377 2.92704 2.91562 2.96557 2.97425 3.05536 2.93846 3.09071 3.05233 3.05789 2.97715 3.00880 3.06966 3.14168 3.26266 3.03618 3.06939 3.28196 3.21438 3.12880 3.18797 3.18002 3.23395 3.07159 3.14217 2.62325 0.69726 -1.36630 -1.85092 2.50627 0.44271 0.81671 -1.10929 3.11034 -0.65385 1.18506 -2.87838 -2.38275 -0.54384 1.67590 1.15198 2.99089 -1.07255 -3.10204 1.26290 1.36184 -0.55640 -0.74320 -2.66144 1.02765 -0.99387 2.87244 0.85092 -1.32839 2.93327 -0.70350 1.14500 -2.85624 -1.00774 0.72075 2.56925 1.37982 -0.40485 -2.72192 1.77660 -0.16830 -1.95297 0.71721 -1.08414 -1.13313 -2.93448 2.98482 1.18347 -0.34382 1.58688 1.22295 -3.12954 -2.73771 -0.80701 0.82395 2.75387 -0.93257 0.99735 -1.36730 0.44465 3.07613 -1.39511 -1.89198 2.40877 0.05791 -1.92453 1.12794 -0.72994 -0.86798 -2.72586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001532 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.334620e-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 1 2 3 4 5 5 6 7 7 7 9 9 10 11 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 18 9 7 15 9 13 17 8 11 24 10 12 19 13 14 25 16 23 18 26 20 21 22 23 24 26 27 0.982 0.9806 1.806 1.7801 1.8095 1.8433 0.9831 1.8392 0.9789 0.9651 0.9648 0.9891 1.8367 0.988 0.9648 1.7461 1.7518 0.982 1.8068 0.9651 1.85 0.9847 1.7721 0.9879 0.9652 1.7614 0.9796 0.9781 0.985 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 3 3 3 8 8 11 2 2 2 5 5 10 5 5 11 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 18 4 18 18 8 11 24 11 24 24 5 10 12 10 12 12 11 14 14 16 23 23 18 26 26 20 21 21 23 24 24 26 27 27 103.0581 102.8815 102.1052 97.4975 101.7188 143.9287 122.233 92.7723 84.1515 106.6646 126.9585 117.8801 87.113 106.9122 125.0954 106.4271 122.5076 106.5142 97.488 104.779 102.4853 105.1155 91.0869 110.8766 105.1992 110.5982 103.7291 101.7625 110.2346 105.195 100.2159 102.4781 104.007 102.4394 109.2121 105.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 1 9 9 7 13 1 19 15 7 17 1 1 1 9 9 7 13 1 19 15 7 2 3 4 5 10 11 14 18 20 23 24 26 2 3 4 5 10 11 14 18 20 23 24 9 7 15 13 19 13 25 17 22 22 22 25 9 7 15 13 19 13 25 17 22 22 22 7 5 19 3 4 1 1 13 1 3 4 5 7 5 19 3 4 1 1 13 1 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.048 169.9043 170.4184 175.0782 168.3583 177.0616 174.9103 175.2018 170.559 172.4216 175.8595 179.9995 186.9281 173.9522 175.8501 188.0459 184.1703 179.2582 182.641 182.2073 185.3007 175.9831 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 4 4 4 18 18 18 3 3 3 4 4 4 18 18 18 2 2 3 3 18 18 2 2 3 3 4 4 3 3 8 8 24 24 3 3 8 8 11 11 2 2 10 10 12 12 2 2 5 5 12 12 5 5 11 11 4 4 16 16 6 6 18 18 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 8 11 24 8 11 24 8 11 24 5 10 12 5 10 12 5 10 12 16 23 16 23 16 23 6 26 6 26 6 26 5 14 5 14 5 14 20 23 20 23 20 23 11 14 11 14 11 14 20 21 20 21 20 21 26 27 26 27 20 24 20 24 14 27 14 27 23 24 23 150.2855 39.9508 -78.3017 -106.0568 143.6084 25.356 46.764 -63.5707 178.1769 -37.4779 67.8808 -164.957 -136.5437 -31.185 95.9772 65.9865 171.3452 -61.4926 -177.715 72.3645 78.0496 -31.8709 -42.5359 -152.4564 58.8651 -56.9378 164.565 48.7621 -76.1325 168.0646 -40.2971 65.6134 -163.5863 -57.6758 41.2801 147.1905 79.0809 -23.1976 -155.9979 101.7236 -9.6143 -111.8928 41.0996 -62.1141 -64.9105 -168.1241 171.0238 67.8102 -19.666 90.9636 70.0972 -179.2732 -156.8152 -46.1856 47.1987 157.7848 -53.4361 57.15 -78.3326 25.473 176.2549 -79.9394 -108.3692 138.036 3.3295 -110.2654 64.6131 -41.839 -49.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252399835 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:.1217,-.8794,-1.1092;-.7041,-.5316,-.7088;.8168,-.484,-.5421;.3333,.2559,-2.518;-.9208,.0808,1.8124;-.6332,-3.8343,-.3318;1.7576,.4499,.7142;2.5785,.0349,.9958;-1.9356,.3333,.2643;-1.8301,1.274,-.022;1.0988,.2778,1.4333;-2.8693,.1245,.163;-.2115,-.0772,2.4609;-.1626,-1.0566,2.5281;.4857,.9836,-3.1532;1.2796,.7236,-3.6312;.1948,-3.4163,-.0765;.1628,-2.5292,-.4956;-1.4917,2.8586,-.5277;-.5137,2.8375,-.6517;-1.8387,2.8769,-1.4249;1.1782,2.6384,-1.0054;1.023,2.1276,-1.8248;1.459,1.964,-.3629;-.0901,-2.8095,2.5548;.0178,-3.0496,1.6062;.7565,-3.0251,2.957; 0.000000 0.981482 0.000000 0.980377 1.530747 0.000000 1.821719 2.229282 2.164634 0.000000 3.247205 2.603486 2.980197 4.511726 0.000000 3.147288 3.324971 3.656668 4.737468 4.473112 0.000000 2.787171 3.008058 1.826388 3.537478 2.918232 5.016477 0.000000 3.361946 3.741889 2.395373 4.175713 3.593546 5.200779 0.961925 0.000000 2.755004 1.792112 2.982323 3.591064 1.868170 4.406936 3.722408 4.582713 0.000000 3.103041 2.235979 3.219796 3.456443 2.369675 5.255834 3.754039 4.691113 0.988969 0.000000 2.959407 2.914461 2.135856 4.024846 2.064312 4.798414 0.990305 1.561930 3.252332 3.418910 0.000000 3.401791 2.424518 3.801891 4.178689 2.553223 4.573562 4.670962 5.511739 0.962025 1.560584 4.169294 0.000000 3.674269 3.239778 3.200118 5.019722 0.974028 4.700365 2.684425 3.153214 2.822457 3.257374 1.702619 3.519251 0.000000 3.652704 3.323639 3.273095 5.237588 1.543054 4.014538 3.040907 3.324546 3.193819 3.836091 2.137849 3.783557 0.982959 0.000000 2.789544 3.112317 3.013580 0.977873 5.239275 5.694263 4.106067 4.742816 4.238544 3.905313 4.680833 4.794840 5.755841 6.071278 0.000000 3.204876 3.748479 3.348963 1.534063 5.906564 5.943022 4.380255 4.855028 5.066097 4.795765 5.087337 5.653975 6.322885 6.571673 0.962479 0.000000 2.739915 3.086960 3.033440 4.411903 4.128230 0.962003 4.244451 4.329255 4.326013 5.109005 4.091803 4.688611 4.213479 3.532719 5.376755 5.563383 0.000000 1.760601 2.188019 2.147671 3.446138 3.648698 1.537490 3.589170 3.825452 3.629716 4.319738 3.532084 4.082804 3.859193 3.378946 4.416643 4.654020 0.981628 0.000000 4.112646 3.485099 4.062281 3.750447 3.676621 6.750557 4.231085 5.182703 2.683505 1.697337 4.149328 3.138385 4.380566 5.141328 3.783997 4.676512 6.513157 5.636126 0.000000 3.798538 3.374918 3.579783 3.296283 3.719722 6.680562 3.567260 4.486709 3.021890 2.138617 3.674203 3.684051 4.274915 5.039702 3.270083 4.069687 6.320012 5.411398 0.986013 0.000000 4.248920 3.663057 4.373453 3.575236 4.375022 6.905737 4.837355 5.783471 3.055000 2.130173 4.853279 3.340530 5.145338 5.823140 3.460382 4.384979 6.749643 5.839144 0.962166 1.534605 0.000000 3.674570 3.698632 3.177250 2.945910 4.345882 6.755099 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5.575899 0.984453 0.000000 4.641191 4.667887 4.324853 6.396882 3.710864 3.660903 4.255398 4.065661 5.077123 5.835019 3.653497 5.556352 3.142217 2.214426 7.312867 7.598133 3.109801 3.538197 7.198282 7.000464 7.795559 6.924894 7.034759 6.033808 0.961766 1.539794 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.4376535 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.57D-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 8.89126685e-01 1.86389672e+00 -7.09938109e-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 0.000574763 -0.000569955 -0.001852566 -0.001274782 0.000538984 0.000806756 0.001151365 0.001056255 0.000879152 -0.000990642 -0.003042255 0.002762838 -0.002530475 0.000728767 -0.002703743 -0.002667246 -0.002418548 -0.001174384 -0.000743437 0.002111005 -0.002644405 0.002816846 -0.000752454 0.000748491 0.001940762 -0.001755781 0.001348532 -0.000403178 0.001001419 0.000003595 -0.000107693 -0.000379621 0.000875289 -0.002799154 -0.000773236 0.000033155 0.000517601 0.001734888 0.002337243 -0.000166453 -0.001461527 0.000489172 -0.000764189 0.003064428 -0.001028177 0.002178211 -0.000482055 -0.002248279 0.001898775 -0.001832865 0.001300576 0.000109254 0.003231237 -0.001711478 -0.000718986 0.001166905 0.002374045 0.001849445 0.000119825 0.000007299 -0.002184797 0.000909971 -0.003181509 0.000624759 0.002783799 0.000314484 -0.000471886 -0.000922530 -0.002241298 0.001281172 -0.002726183 0.002538470 -0.002188398 0.000590517 0.001688611 0.000247937 -0.000807993 -0.001946902 0.002820427 -0.001112995 0.002225032 0.003231237 0.001699627 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325531731481 -688.325532209626 -0.000000478144 -688.325532209554 0.000000000071 -688.325532215471 -0.000000005917 -688.325532215658 -0.000000000188 -688.325532216 5 6.859598993912e+02 -2.809324305479e+03 8.440354088432e+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) PT7810.600S Sat Oct 1 18:25:10 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 -0.763431 0.405200 0.383950 0.400210 0.363354 0.315045 -0.779750 0.339843 -0.796501 0.442414 0.415488 0.346521 -0.762912 0.414404 -0.735108 0.321483 -0.743721 0.430570 -0.718298 0.405149 0.303828 -0.744483 0.381698 0.380527 -0.732449 0.418199 0.308770 -0.00000 -19.12868 -19.12776 -19.12358 -19.12299 -19.12291 -19.12279 -19.12189 -19.11412 -19.11228 -1.02902 -1.01889 -1.01648 -1.01474 -1.01138 -1.00693 -0.99808 -0.99443 -0.99204 -0.54281 -0.53998 -0.53412 -0.53074 -0.52872 -0.52788 -0.52649 -0.52185 -0.52048 -0.44275 -0.42585 -0.42383 -0.40510 -0.40089 -0.39098 -0.39075 -0.38401 -0.37085 -0.33054 -0.32916 -0.32560 -0.32323 -0.32250 -0.32149 -0.31929 -0.31519 -0.31388 0.00427 0.03446 0.04789 0.05222 0.06928 0.07328 0.09394 0.10380 0.11024 0.11777 0.11998 0.12748 0.13450 0.13930 0.15004 0.15346 0.15934 0.16770 0.16839 0.17281 0.18028 0.18554 0.19003 0.19444 0.20441 0.21629 0.21805 0.23112 0.23508 0.23654 0.24137 0.24270 0.25349 0.26410 0.26977 0.27292 0.27600 0.27990 0.28417 0.28608 0.29171 0.29686 0.30649 0.31486 0.32788 0.35635 0.36850 0.38065 0.40788 0.42149 0.44196 0.46006 0.48161 0.49345 0.49964 0.51180 0.52789 0.53337 0.55270 0.55577 0.55861 0.57710 0.58423 0.59158 0.59775 0.59864 0.62897 0.64032 0.65073 0.66148 0.67537 0.68647 0.92136 0.93947 0.95584 0.96382 0.97118 0.98550 1.00036 1.00608 1.00837 1.02616 1.03024 1.03852 1.04329 1.04926 1.05468 1.07044 1.07191 1.07878 1.08745 1.09112 1.10034 1.10171 1.11022 1.12396 1.13448 1.14006 1.19784 1.21569 1.23431 1.24624 1.25742 1.26704 1.27876 1.29067 1.30064 1.31827 1.31933 1.32794 1.34216 1.35867 1.37337 1.39162 1.39507 1.40367 1.41396 1.42688 1.43962 1.45509 1.46529 1.47348 1.48756 1.52782 1.54449 1.57255 1.58895 1.60533 1.61392 1.61870 1.63164 1.64578 1.65481 1.67430 1.68688 1.70621 1.72370 1.73004 1.75499 1.76825 1.77749 1.80800 1.84547 1.86123 2.02050 2.03017 2.03119 2.03919 2.04507 2.06576 2.18971 2.20904 2.27937 2.29176 2.30187 2.32384 2.34778 2.35909 2.38980 2.42067 2.43977 2.53827 2.54693 2.56204 2.58478 2.59052 2.59377 2.60787 2.68407 2.70923 2.71289 2.72961 2.73157 2.74604 2.76558 2.78319 2.79693 2.81580 2.84638 2.85999 3.05964 3.06890 3.07297 3.08338 3.09244 3.09667 3.11031 3.11482 3.12493 3.13439 3.14148 3.15604 3.15792 3.15842 3.16760 3.17987 3.18363 3.18996 3.29152 3.30462 3.31021 3.32184 3.32471 3.33099 3.34594 3.35610 3.38932 3.68694 3.69217 3.70811 3.71856 3.72620 3.72827 3.74278 3.74743 3.76689 3.89264 3.90355 3.91459 3.91917 3.92504 3.93326 3.94418 3.95259 3.95473 4.99732 5.00182 5.00525 5.01425 5.02253 5.02460 5.04221 5.05369 5.22886 5.35747 5.38057 5.39627 5.40625 5.42151 5.44205 5.46910 5.47926 5.49717 5.65543 5.66001 5.66939 5.67486 5.67999 5.68540 5.69327 5.74037 5.75206 49.86910 49.87462 49.88085 49.89935 49.91343 49.92847 49.94092 49.94618 49.97921 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 -0.740418 0.402987 0.370837 0.392731 0.381227 0.317919 -0.765362 0.347231 -0.774784 0.420441 0.400135 0.350130 -0.777991 0.413952 -0.735340 0.322305 -0.743056 0.420573 -0.740579 0.415870 0.314790 -0.748628 0.377223 0.384762 -0.728781 0.410948 0.310880 -0.00000 7.33498191e-01 1.58623859e+00 -7.33733887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8644 4.0318 -1.8650 4.8176 -73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774 -10.7792 -9.7541 20.5333 0.9031 9.4756 7.1774 11.9836 54.1008 -14.8077 -19.8615 15.8577 -11.8004 31.2422 -5.6891 -2.7133 -29.8109 -2024.4021 -874.4189 -310.9732 58.1813 200.0708 -84.7411 37.3919 52.4577 39.8116 -522.6007 -333.0861 -194.7552 7.3725 -57.7707 37.7911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3255322 8.753E-9 1.101E-5 15.8040827,-9.782675,-6.0214077,-3.5542716,7.0327748,-0.7300321 C01[X(H18O9)] -0.0885021 -1.5662529 -1.0637468 0.000003370 0.000001931 -0.000011014 0.000009539 -0.000020881 -0.000014689 -0.000005343 0.000011134 -0.000008224 0.000000926 0.000000548 0.000018015 -0.000016408 0.000002421 -0.000003807 -0.000004669 -0.000011828 -0.000009067 0.000024692 -0.000007228 -0.000010687 0.000010444 0.000008363 0.000011909 -0.000001153 0.000006146 0.000011081 0.000010024 0.000010600 0.000001006 -0.000021747 -0.000007539 0.000004676 -0.000008210 -0.000017084 -0.000000935 0.000005439 0.000017700 0.000010636 0.000004630 -0.000028222 -0.000005120 -0.000003101 0.000013449 -0.000006092 0.000010309 0.000005543 -0.000005566 0.000003737 0.000006146 0.000003943 -0.000007587 0.000000514 -0.000003768 -0.000016615 0.000006252 0.000010766 0.000020436 -0.000012189 -0.000009996 -0.000011967 0.000008184 -0.000001752 0.000010095 0.000016845 0.000021093 -0.000021710 -0.000002387 -0.000003791 0.000001305 0.000000667 0.000008128 -0.000008382 -0.000004651 0.000010651 0.000002394 0.000000724 -0.000023968 0.000009556 -0.000005157 0.000006573 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:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF196 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:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; Optimization 9Agua-solo CONF196 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/CONF196/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 1 2 3 4 5 5 6 7 7 7 9 9 10 11 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 18 9 7 15 9 13 17 8 11 24 10 12 19 13 14 25 16 23 18 26 20 21 22 23 24 26 27 0.982 0.9806 1.806 1.7801 1.8095 1.8433 0.9831 1.8392 0.9789 0.9651 0.9648 0.9891 1.8367 0.988 0.9648 1.7461 1.7518 0.982 1.8068 0.9651 1.85 0.9847 1.7721 0.9879 0.9652 1.7614 0.9796 0.9781 0.985 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 3 3 3 8 8 11 2 2 2 5 5 10 5 5 11 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 18 4 18 18 8 11 24 11 24 24 5 10 12 10 12 12 11 14 14 16 23 23 18 26 26 20 21 21 23 24 24 26 27 27 103.0581 102.8815 102.1052 97.4975 101.7188 143.9287 122.233 92.7723 84.1515 106.6646 126.9585 117.8801 87.113 106.9122 125.0954 106.4271 122.5076 106.5142 97.488 104.779 102.4853 105.1155 91.0869 110.8766 105.1992 110.5982 103.7291 101.7625 110.2346 105.195 100.2159 102.4781 104.007 102.4394 109.2121 105.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 9 9 7 13 1 19 15 7 17 1 1 1 9 9 7 13 1 19 15 7 17 2 3 4 5 10 11 14 18 20 23 24 26 2 3 4 5 10 11 14 18 20 23 24 26 9 7 15 13 19 13 25 17 22 22 22 25 9 7 15 13 19 13 25 17 22 22 22 25 7 5 19 3 4 1 1 13 1 3 4 5 7 5 19 3 4 1 1 13 1 3 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.048 169.9043 170.4184 175.0782 168.3583 177.0616 174.9103 175.2018 170.559 172.4216 175.8595 179.9995 186.9281 173.9522 175.8501 188.0459 184.1703 179.2582 182.641 182.2073 185.3007 175.9831 180.039 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 4 4 4 18 18 18 3 3 3 4 4 4 18 18 18 2 2 3 3 18 18 2 2 3 3 4 4 3 3 8 8 24 24 3 3 8 8 11 11 2 2 10 10 12 12 2 2 5 5 12 12 5 5 11 11 4 4 16 16 6 6 18 18 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 22 8 11 24 8 11 24 8 11 24 5 10 12 5 10 12 5 10 12 16 23 16 23 16 23 6 26 6 26 6 26 5 14 5 14 5 14 20 23 20 23 20 23 11 14 11 14 11 14 20 21 20 21 20 21 26 27 26 27 20 24 20 24 14 27 14 27 23 24 23 24 150.2855 39.9508 -78.3017 -106.0568 143.6084 25.356 46.764 -63.5707 178.1769 -37.4779 67.8808 -164.957 -136.5437 -31.185 95.9772 65.9865 171.3452 -61.4926 -177.715 72.3645 78.0496 -31.8709 -42.5359 -152.4564 58.8651 -56.9378 164.565 48.7621 -76.1325 168.0646 -40.2971 65.6134 -163.5863 -57.6758 41.2801 147.1905 79.0809 -23.1976 -155.9979 101.7236 -9.6143 -111.8928 41.0996 -62.1141 -64.9105 -168.1241 171.0238 67.8102 -19.666 90.9636 70.0972 -179.2732 -156.8152 -46.1856 47.1987 157.7848 -53.4361 57.15 -78.3326 25.473 176.2549 -79.9394 -108.3692 138.036 3.3295 -110.2654 64.6131 -41.839 -49.7531 -156.2052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00057 0.00059 0.00106 0.00118 0.00133 0.00142 0.00189 0.00236 0.00265 0.00274 0.00332 0.00359 0.00423 0.00512 0.00546 0.00555 0.00627 0.00671 0.00680 0.00741 0.00791 0.00826 0.00875 0.00938 0.00966 0.01006 0.01062 0.01078 0.01123 0.01194 0.01199 0.01251 0.01263 0.01324 0.01375 0.01405 0.01468 0.01503 0.01567 0.01643 0.01732 0.01738 0.01816 0.01887 0.01978 0.02007 0.02053 0.03925 0.04097 0.04252 0.04585 0.05364 0.05475 0.06172 0.06352 0.06551 0.36160 0.39599 0.40668 0.41856 0.42835 0.43417 0.43829 0.44265 0.44936 0.45836 0.46398 0.46712 0.52601 0.52618 0.52677 0.52703 0.52784 0.52807 Angle between quadratic step and forces= 72.76 degrees. 1 2 3 0.00209944 0.00000507 0.00000000 0.00000468 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.85574 1.85314 3.41290 3.36381 3.41942 3.48325 1.85772 3.47559 1.84977 1.82383 1.82312 1.86912 3.47083 1.86700 1.82325 3.29958 3.31046 1.85576 3.41432 1.82375 3.49604 1.86082 3.34881 1.86677 1.82390 3.32849 1.85124 1.84840 1.86141 1.82382 1.79870 1.79562 1.78207 1.70165 1.77533 2.51203 2.13337 1.61918 1.46872 1.86165 2.21584 2.05740 1.52041 1.86597 2.18333 1.85750 2.13816 1.85902 1.70149 1.82874 1.78871 1.83461 1.58977 1.93516 1.83607 1.93030 1.81041 1.77609 1.92396 1.83600 1.74910 1.78858 1.81527 1.78791 1.90611 1.83376 2.92712 2.91554 2.96539 2.97436 3.05569 2.93841 3.09031 3.05276 3.05785 2.97682 3.00932 3.06933 3.14158 3.26251 3.03604 3.06916 3.28202 3.21438 3.12865 3.18769 3.18012 3.23411 3.07148 3.14227 2.62298 0.69727 -1.36662 -1.85104 2.50644 0.44255 0.81619 -1.10952 3.10977 -0.65411 1.18474 -2.87904 -2.38314 -0.54428 1.67512 1.15168 2.99054 -1.07325 -3.10171 1.26300 1.36222 -0.55625 -0.74239 -2.66087 1.02739 -0.99375 2.87220 0.85106 -1.32876 2.93328 -0.70332 1.14517 -2.85512 -1.00663 0.72047 2.56896 1.38022 -0.40487 -2.72268 1.77541 -0.16780 -1.95290 0.71732 -1.08410 -1.13290 -2.93432 2.98493 1.18351 -0.34324 1.58761 1.22343 -3.12891 -2.73694 -0.80609 0.82377 2.75386 -0.93264 0.99746 -1.36716 0.44459 3.07623 -1.39521 -1.89140 2.40918 0.05811 -1.92449 1.12771 -0.73023 -0.86835 -2.72630 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00056 0.00144 0.00074 0.00105 -0.00001 -0.00043 0.00005 0.00002 0.00001 0.00006 -0.00013 0.00002 0.00002 0.00011 -0.00033 0.00005 0.00004 0.00002 -0.00010 -0.00008 -0.00028 0.00009 0.00002 -0.00048 0.00004 0.00007 0.00005 0.00002 0.00005 -0.00106 -0.00205 -0.00078 -0.00026 0.00353 0.00581 0.00045 0.00097 0.00002 -0.00181 -0.00284 0.00085 0.00099 -0.00130 0.00010 -0.00044 0.00010 0.00010 -0.00006 0.00060 -0.00002 0.00019 0.00007 0.00010 0.00055 0.00152 -0.00114 0.00057 0.00011 -0.00101 0.00138 -0.00007 -0.00100 0.00005 0.00008 0.00037 -0.00073 0.00019 -0.00050 0.00006 0.00057 -0.00018 -0.00043 0.00011 0.00023 -0.00064 0.00031 0.00028 0.00046 0.00024 0.00030 0.00034 -0.00018 0.00058 0.00014 0.00007 -0.00065 0.00091 -0.00030 0.00107 -0.00076 0.00221 -0.00020 -0.00203 0.00094 0.00339 0.00156 0.00453 0.00104 0.00132 0.00155 0.00192 0.00219 0.00242 0.00049 0.00077 0.00100 -0.00141 -0.00160 -0.00118 -0.00137 -0.00308 -0.00327 0.00108 -0.00020 0.00052 -0.00075 0.00201 0.00073 0.00016 0.00025 -0.00668 -0.00660 0.00197 0.00205 -0.00072 0.00005 0.00715 0.00792 -0.00203 -0.00126 -0.00100 -0.00158 -0.00218 -0.00276 -0.00236 -0.00294 -0.00155 -0.00184 -0.00046 -0.00074 -0.00091 -0.00119 0.00049 0.00018 0.00024 -0.00006 -0.00131 0.00002 -0.00140 -0.00007 -0.00083 -0.00061 0.00028 0.00049 0.00110 0.00108 0.00089 0.00088 -0.00003 -0.00009 0.00056 0.00144 0.00074 0.00105 -0.00001 -0.00043 0.00005 0.00002 0.00001 0.00006 -0.00014 0.00002 0.00002 0.00011 -0.00033 0.00005 0.00004 0.00002 -0.00010 -0.00008 -0.00028 0.00009 0.00002 -0.00048 0.00004 0.00007 0.00005 0.00002 0.00005 -0.00106 -0.00204 -0.00078 -0.00026 0.00353 0.00582 0.00045 0.00097 0.00000 -0.00183 -0.00285 0.00085 0.00099 -0.00130 0.00010 -0.00044 0.00010 0.00010 -0.00006 0.00060 -0.00002 0.00019 0.00007 0.00010 0.00055 0.00152 -0.00114 0.00057 0.00011 -0.00101 0.00138 -0.00007 -0.00100 0.00005 0.00008 0.00037 -0.00074 0.00019 -0.00050 0.00006 0.00057 -0.00018 -0.00043 0.00011 0.00023 -0.00064 0.00031 0.00028 0.00046 0.00024 0.00030 0.00034 -0.00018 0.00058 0.00014 0.00007 -0.00065 0.00091 -0.00031 0.00107 -0.00076 0.00221 -0.00020 -0.00204 0.00094 0.00339 0.00155 0.00453 0.00104 0.00132 0.00155 0.00192 0.00219 0.00243 0.00049 0.00076 0.00100 -0.00140 -0.00160 -0.00118 -0.00138 -0.00308 -0.00328 0.00108 -0.00020 0.00052 -0.00075 0.00201 0.00074 0.00017 0.00025 -0.00668 -0.00660 0.00196 0.00205 -0.00072 0.00005 0.00714 0.00791 -0.00203 -0.00126 -0.00100 -0.00158 -0.00218 -0.00276 -0.00236 -0.00294 -0.00155 -0.00184 -0.00046 -0.00074 -0.00091 -0.00119 0.00049 0.00018 0.00024 -0.00006 -0.00131 0.00002 -0.00140 -0.00007 -0.00083 -0.00061 0.00028 0.00049 0.00109 0.00108 0.00089 0.00088 1.85571 1.85306 3.41347 3.36525 3.42016 3.48430 1.85772 3.47516 1.84982 1.82385 1.82313 1.86918 3.47070 1.86702 1.82326 3.29969 3.31013 1.85580 3.41435 1.82377 3.49594 1.86074 3.34853 1.86686 1.82392 3.32802 1.85128 1.84846 1.86145 1.82384 1.79876 1.79456 1.78003 1.70087 1.77506 2.51556 2.13919 1.61963 1.46969 1.86165 2.21401 2.05455 1.52126 1.86696 2.18203 1.85760 2.13772 1.85912 1.70159 1.82868 1.78931 1.83459 1.58996 1.93523 1.83617 1.93085 1.81194 1.77495 1.92453 1.83611 1.74808 1.78996 1.81520 1.78690 1.90616 1.83384 2.92749 2.91480 2.96558 2.97386 3.05575 2.93897 3.09013 3.05233 3.05795 2.97705 3.00868 3.06964 3.14186 3.26297 3.03628 3.06946 3.28236 3.21420 3.12922 3.18783 3.18019 3.23345 3.07240 3.14197 2.62405 0.69651 -1.36441 -1.85124 2.50440 0.44348 0.81957 -1.10796 3.11430 -0.65307 1.18606 -2.87749 -2.38122 -0.54209 1.67754 1.15217 2.99130 -1.07225 -3.10312 1.26140 1.36104 -0.55763 -0.74547 -2.66414 1.02847 -0.99395 2.87273 0.85031 -1.32675 2.93402 -0.70315 1.14542 -2.86180 -1.01323 0.72244 2.57101 1.37950 -0.40482 -2.71553 1.78333 -0.16983 -1.95416 0.71632 -1.08568 -1.13509 -2.93708 2.98257 1.18057 -0.34479 1.58578 1.22297 -3.12965 -2.73785 -0.80729 0.82426 2.75405 -0.93239 0.99740 -1.36847 0.44460 3.07483 -1.39528 -1.89222 2.40857 0.05839 -1.92400 1.12881 -0.72915 -0.86746 -2.72542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.007193 0.002098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.464047e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.0174639195 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) -0.0245876968 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982015 0.000000 0.980641 1.536610 0.000000 1.806031 2.239838 2.164622 0.000000 3.158479 2.514289 2.924266 4.490190 0.000000 3.194059 3.387902 3.728975 4.704549 4.465281 0.000000 2.803096 3.026758 1.843258 3.566778 2.948294 5.143757 0.000000 3.468681 3.836680 2.495056 4.241308 3.661755 5.466136 0.964755 0.000000 2.776872 1.809479 3.025821 3.664286 1.839203 4.466444 3.790039 4.690724 0.000000 3.183143 2.300094 3.304718 3.636309 2.320882 5.346811 3.821051 4.771716 0.987976 0.000000 2.958886 2.927623 2.133604 4.055947 2.115177 4.911771 0.989094 1.567274 3.327200 3.476025 0.000000 3.469118 2.492504 3.872267 4.308483 2.494157 4.642501 4.740097 5.624793 0.964820 1.564891 4.232351 0.000000 3.618915 3.184938 3.169699 5.020702 0.978854 4.735484 2.726300 3.231924 2.807514 3.209501 1.751823 3.464271 0.000000 3.624688 3.309634 3.263309 5.243437 1.553366 4.074262 3.090455 3.437518 3.221673 3.833995 2.185656 3.775230 0.982025 0.000000 2.775695 3.114411 3.015303 0.983063 5.231875 5.659563 4.135108 4.789128 4.305630 4.082694 4.717169 4.920480 5.770918 6.089054 0.000000 3.224424 3.777067 3.385873 1.546805 5.919598 5.917656 4.444262 4.939746 5.149702 4.984878 5.150139 5.789847 6.364310 6.611180 0.965086 0.000000 2.761647 3.113877 3.085403 4.372577 4.079080 0.965130 4.353285 4.585426 4.351640 5.169595 4.172751 4.718229 4.209544 3.543687 5.343020 5.550070 0.000000 1.780052 2.205922 2.199848 3.409887 3.581164 1.549014 3.686179 4.058516 3.647356 4.382214 3.599697 4.114611 3.838174 3.375393 4.387035 4.650333 0.984704 0.000000 4.243697 3.591666 4.149636 4.067848 3.591713 6.899819 4.196240 5.116357 2.725524 1.746061 4.091048 3.220728 4.252479 5.071087 4.133654 5.021392 6.617314 5.749298 0.000000 3.851982 3.401895 3.625845 3.492025 3.689872 6.772213 3.560553 4.447119 3.037065 2.174356 3.664203 3.725495 4.231651 5.028040 3.488950 4.299916 6.386167 5.476696 0.987854 0.000000 4.667591 4.027838 4.718842 4.200742 4.399688 7.326564 4.983124 5.909398 3.224550 2.268482 4.955916 3.538412 5.132436 5.902782 4.104345 5.015853 7.128055 6.231349 0.965166 1.551517 0.000000 3.598991 3.610708 3.117374 2.945520 4.314423 6.747552 2.807693 3.499736 4.049562 3.465509 3.373262 4.902997 4.605084 5.274190 2.818312 3.317743 6.189156 5.266383 2.746579 1.761363 3.169767 0.000000 3.159821 3.290725 2.878815 2.111397 4.570918 6.352880 3.127143 3.826313 4.030726 3.541759 3.749529 4.831624 4.967800 5.518979 1.850023 2.372020 5.857593 4.897688 3.069383 2.161976 3.297084 0.979633 0.000000 3.149981 3.236344 2.465981 2.963436 3.707011 6.167212 1.836687 2.536709 3.805824 3.405753 2.459826 4.736976 3.855650 4.472787 3.126381 3.557624 5.525577 4.658850 3.083869 2.191720 3.706712 0.978130 1.542812 0.000000 4.193678 4.115822 4.023377 5.983298 3.169358 3.226569 4.248310 4.352054 4.441697 5.245217 3.562259 4.816948 2.787913 1.806778 6.927835 7.310053 2.755475 3.117442 6.663864 6.586544 7.418067 6.657075 6.729782 5.821841 0.000000 3.539554 3.591241 3.508404 5.334022 3.308769 2.296799 4.111688 4.262282 4.251786 5.093793 3.591364 4.637552 3.135309 2.236385 6.303066 6.633105 1.772114 2.222234 6.560374 6.424970 7.240856 6.398075 6.333322 5.601863 0.985014 0.000000 4.679894 4.749028 4.364579 6.419906 3.808672 3.780658 4.331980 4.219323 5.216965 5.951926 3.729522 5.679006 3.237421 2.311610 7.345211 7.634914 3.169421 3.592105 7.248035 7.076843 8.044027 6.954845 7.070130 6.055338 0.965125 1.547886 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:.1235,1.3462,-.3743;.0217,.5653,-.9609;.0914,.9543,.524;-1.5317,2.0689,-.3753;.8758,-1.7213,-.3576;3.035,2.0152,-1.5045;-.0582,-.1755,1.9728;.3562,.0191,2.822;-.1889,-1.0692,-1.7081;-1.1101,-1.3621,-1.5037;.491,-.877,1.5432;-.0344,-1.2785,-2.6371;1.3564,-1.9514,.4635;2.2281,-1.5078,.3763;-2.487,2.2862,-.2944;-2.5177,3.0927,.2347;2.8309,1.8521,-.5754;1.8559,1.7181,-.5449;-2.6778,-1.8023,-.8733;-2.7664,-1.1864,-.106;-3.3716,-1.5391,-1.4904;-2.7676,-.0573,1.2458;-2.7732,.794,.7611;-1.8527,-.1313,1.5838;3.7866,-.6075,.2181;3.4866,.2892,-.058;4.1725,-.4842,1.0941; 0.9513307 0.5040661 0.4376535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.57D-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 -688.325532215652 -688.325532216 1 6.859599045049e+02 -2.809324303997e+03 8.440354022480e+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= 3.90D+01 1.70D+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= 1.37D+00 1.69D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.45D-02 1.58D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.29D-05 6.94D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.85D-08 2.40D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.13D-11 7.07D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.28D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.717 -1.034 97.506 0.037 0.248 97.448 93.658 -1.153 89.391 0.996 0.701 92.315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3315.900S Sat Oct 1 18:32:07 2022 -19.12868 -19.12776 -19.12358 -19.12299 -19.12292 -19.12279 -19.12189 -19.11412 -19.11228 -1.02902 -1.01889 -1.01648 -1.01474 -1.01138 -1.00693 -0.99808 -0.99443 -0.99204 -0.54281 -0.53998 -0.53412 -0.53074 -0.52872 -0.52788 -0.52649 -0.52185 -0.52048 -0.44275 -0.42585 -0.42383 -0.40510 -0.40089 -0.39098 -0.39075 -0.38401 -0.37085 -0.33054 -0.32916 -0.32560 -0.32323 -0.32250 -0.32149 -0.31928 -0.31519 -0.31388 0.00427 0.03446 0.04789 0.05222 0.06928 0.07328 0.09394 0.10380 0.11024 0.11777 0.11998 0.12748 0.13450 0.13930 0.15004 0.15346 0.15934 0.16770 0.16839 0.17281 0.18028 0.18554 0.19003 0.19444 0.20441 0.21629 0.21805 0.23112 0.23508 0.23654 0.24137 0.24270 0.25349 0.26410 0.26977 0.27292 0.27600 0.27990 0.28417 0.28608 0.29171 0.29686 0.30649 0.31486 0.32788 0.35635 0.36850 0.38065 0.40788 0.42149 0.44196 0.46006 0.48161 0.49345 0.49964 0.51180 0.52789 0.53337 0.55270 0.55577 0.55861 0.57710 0.58423 0.59158 0.59775 0.59864 0.62897 0.64032 0.65073 0.66148 0.67537 0.68647 0.92136 0.93947 0.95584 0.96382 0.97118 0.98550 1.00036 1.00608 1.00837 1.02616 1.03024 1.03852 1.04329 1.04926 1.05468 1.07044 1.07191 1.07878 1.08745 1.09112 1.10034 1.10171 1.11022 1.12396 1.13448 1.14006 1.19784 1.21569 1.23431 1.24624 1.25742 1.26704 1.27876 1.29067 1.30064 1.31827 1.31933 1.32794 1.34216 1.35867 1.37337 1.39162 1.39507 1.40367 1.41396 1.42688 1.43962 1.45509 1.46529 1.47348 1.48756 1.52782 1.54449 1.57255 1.58895 1.60533 1.61392 1.61870 1.63164 1.64578 1.65481 1.67430 1.68688 1.70621 1.72370 1.73004 1.75499 1.76825 1.77749 1.80800 1.84547 1.86123 2.02050 2.03017 2.03119 2.03919 2.04507 2.06576 2.18971 2.20904 2.27937 2.29176 2.30187 2.32384 2.34778 2.35909 2.38979 2.42067 2.43977 2.53827 2.54693 2.56204 2.58478 2.59052 2.59377 2.60787 2.68407 2.70923 2.71289 2.72961 2.73157 2.74604 2.76558 2.78319 2.79693 2.81580 2.84638 2.85999 3.05964 3.06890 3.07297 3.08339 3.09244 3.09667 3.11031 3.11482 3.12493 3.13439 3.14148 3.15604 3.15792 3.15842 3.16760 3.17987 3.18363 3.18996 3.29152 3.30462 3.31021 3.32184 3.32471 3.33099 3.34594 3.35610 3.38932 3.68694 3.69217 3.70811 3.71856 3.72620 3.72827 3.74278 3.74743 3.76689 3.89264 3.90355 3.91459 3.91917 3.92504 3.93326 3.94418 3.95259 3.95473 4.99732 5.00182 5.00525 5.01425 5.02253 5.02460 5.04221 5.05369 5.22886 5.35747 5.38057 5.39627 5.40625 5.42151 5.44205 5.46910 5.47926 5.49717 5.65543 5.66001 5.66939 5.67486 5.67999 5.68540 5.69327 5.74037 5.75206 49.86910 49.87462 49.88085 49.89935 49.91343 49.92847 49.94092 49.94618 49.97921 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 -0.740420 0.402988 0.370838 0.392730 0.381227 0.317919 -0.765362 0.347231 -0.774784 0.420442 0.400135 0.350130 -0.777991 0.413952 -0.735338 0.322304 -0.743056 0.420573 -0.740579 0.415869 0.314790 -0.748628 0.377223 0.384762 -0.728782 0.410948 0.310880 -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 0.033406 -0.017996 -0.004212 0.017187 -0.020304 -0.004564 -0.009919 0.013357 -0.006954 -0.00000 7.33496670e-01 1.58623711e+00 -7.33734070e-01 1.01717413e+02 -1.03388112e+00 9.75056636e+01 3.67198029e-02 2.48163639e-01 9.74483872e+01 -4.5406 -0.0006 0.0005 0.0006 5.8274 9.6418 24.6626 36.8889 37.3509 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 24.3819 36.3291 37.1439 44.7154 56.3039 61.6450 70.4629 79.8350 92.0947 146.3054 163.9155 180.7041 186.9672 194.0639 199.6138 207.1875 212.8127 223.4330 229.2678 241.7764 253.0076 259.1426 260.0798 264.7584 274.4514 278.1430 301.6272 408.9605 422.7784 431.1202 451.4554 462.2261 498.0040 522.2470 573.1837 597.9785 630.3542 655.0777 659.6513 696.7070 707.7970 718.7469 746.4474 780.6363 801.3652 824.0575 825.8988 862.4513 1612.4338 1614.6468 1617.5522 1623.2335 1626.9318 1629.2563 1649.2626 1654.1957 1670.3079 3287.8717 3298.5357 3354.6976 3360.7744 3405.9234 3410.8455 3461.1326 3486.1781 3503.9214 3520.9287 3537.8613 3555.2697 3826.2543 3826.5445 3829.2108 3830.4435 3833.9261 3834.6147 4.5060 5.5726 5.4518 5.7221 6.0170 6.5064 7.0714 6.5105 6.5280 3.9945 3.2266 3.7529 6.1131 3.1997 4.8392 1.4531 1.5135 5.6334 3.4925 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; 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:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; 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 CONF196 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 45 591.0174639195 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) -0.0245876968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982015 0.000000 0.980641 1.536610 0.000000 1.806031 2.239838 2.164622 0.000000 3.158479 2.514289 2.924266 4.490190 0.000000 3.194059 3.387902 3.728975 4.704549 4.465281 0.000000 2.803096 3.026758 1.843258 3.566778 2.948294 5.143757 0.000000 3.468681 3.836680 2.495056 4.241308 3.661755 5.466136 0.964755 0.000000 2.776872 1.809479 3.025821 3.664286 1.839203 4.466444 3.790039 4.690724 0.000000 3.183143 2.300094 3.304718 3.636309 2.320882 5.346811 3.821051 4.771716 0.987976 0.000000 2.958886 2.927623 2.133604 4.055947 2.115177 4.911771 0.989094 1.567274 3.327200 3.476025 0.000000 3.469118 2.492504 3.872267 4.308483 2.494157 4.642501 4.740097 5.624793 0.964820 1.564891 4.232351 0.000000 3.618915 3.184938 3.169699 5.020702 0.978854 4.735484 2.726300 3.231924 2.807514 3.209501 1.751823 3.464271 0.000000 3.624688 3.309634 3.263309 5.243437 1.553366 4.074262 3.090455 3.437518 3.221673 3.833995 2.185656 3.775230 0.982025 0.000000 2.775695 3.114411 3.015303 0.983063 5.231875 5.659563 4.135108 4.789128 4.305630 4.082694 4.717169 4.920480 5.770918 6.089054 0.000000 3.224424 3.777067 3.385873 1.546805 5.919598 5.917656 4.444262 4.939746 5.149702 4.984878 5.150139 5.789847 6.364310 6.611180 0.965086 0.000000 2.761647 3.113877 3.085403 4.372577 4.079080 0.965130 4.353285 4.585426 4.351640 5.169595 4.172751 4.718229 4.209544 3.543687 5.343020 5.550070 0.000000 1.780052 2.205922 2.199848 3.409887 3.581164 1.549014 3.686179 4.058516 3.647356 4.382214 3.599697 4.114611 3.838174 3.375393 4.387035 4.650333 0.984704 0.000000 4.243697 3.591666 4.149636 4.067848 3.591713 6.899819 4.196240 5.116357 2.725524 1.746061 4.091048 3.220728 4.252479 5.071087 4.133654 5.021392 6.617314 5.749298 0.000000 3.851982 3.401895 3.625845 3.492025 3.689872 6.772213 3.560553 4.447119 3.037065 2.174356 3.664203 3.725495 4.231651 5.028040 3.488950 4.299916 6.386167 5.476696 0.987854 0.000000 4.667591 4.027838 4.718842 4.200742 4.399688 7.326564 4.983124 5.909398 3.224550 2.268482 4.955916 3.538412 5.132436 5.902782 4.104345 5.015853 7.128055 6.231349 0.965166 1.551517 0.000000 3.598991 3.610708 3.117374 2.945520 4.314423 6.747552 2.807693 3.499736 4.049562 3.465509 3.373262 4.902997 4.605084 5.274190 2.818312 3.317743 6.189156 5.266383 2.746579 1.761363 3.169767 0.000000 3.159821 3.290725 2.878815 2.111397 4.570918 6.352880 3.127143 3.826313 4.030726 3.541759 3.749529 4.831624 4.967800 5.518979 1.850023 2.372020 5.857593 4.897688 3.069383 2.161976 3.297084 0.979633 0.000000 3.149981 3.236344 2.465981 2.963436 3.707011 6.167212 1.836687 2.536709 3.805824 3.405753 2.459826 4.736976 3.855650 4.472787 3.126381 3.557624 5.525577 4.658850 3.083869 2.191720 3.706712 0.978130 1.542812 0.000000 4.193678 4.115822 4.023377 5.983298 3.169358 3.226569 4.248310 4.352054 4.441697 5.245217 3.562259 4.816948 2.787913 1.806778 6.927835 7.310053 2.755475 3.117442 6.663864 6.586544 7.418067 6.657075 6.729782 5.821841 0.000000 3.539554 3.591241 3.508404 5.334022 3.308769 2.296799 4.111688 4.262282 4.251786 5.093793 3.591364 4.637552 3.135309 2.236385 6.303066 6.633105 1.772114 2.222234 6.560374 6.424970 7.240856 6.398075 6.333322 5.601863 0.985014 0.000000 4.679894 4.749028 4.364579 6.419906 3.808672 3.780658 4.331980 4.219323 5.216965 5.951926 3.729522 5.679006 3.237421 2.311610 7.345211 7.634914 3.169421 3.592105 7.248035 7.076843 8.044027 6.954845 7.070130 6.055338 0.965125 1.547886 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:.1235,1.3462,-.3743;.0217,.5653,-.9609;.0914,.9543,.524;-1.5317,2.0689,-.3753;.8758,-1.7213,-.3576;3.035,2.0152,-1.5045;-.0582,-.1755,1.9728;.3562,.0191,2.822;-.1889,-1.0692,-1.7081;-1.1101,-1.3621,-1.5037;.491,-.877,1.5432;-.0344,-1.2785,-2.6371;1.3564,-1.9514,.4635;2.2281,-1.5078,.3763;-2.487,2.2862,-.2944;-2.5177,3.0927,.2347;2.8309,1.8521,-.5754;1.8559,1.7181,-.5449;-2.6778,-1.8023,-.8733;-2.7664,-1.1864,-.106;-3.3716,-1.5391,-1.4904;-2.7676,-.0573,1.2458;-2.7732,.794,.7611;-1.8527,-.1313,1.5838;3.7866,-.6075,.2181;3.4866,.2892,-.058;4.1725,-.4842,1.0941; 0.9513307 0.5040661 0.4376535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.57D-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 -688.325532215627 -688.325532215621 0.000000000005 -688.325532216 2 6.859599007890e+02 -2.809324299582e+03 8.440354015490e+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. PT86.500S Sat Oct 1 18:32:18 2022 -19.12868 -19.12776 -19.12358 -19.12299 -19.12291 -19.12279 -19.12189 -19.11412 -19.11228 -1.02902 -1.01889 -1.01648 -1.01474 -1.01138 -1.00693 -0.99808 -0.99443 -0.99204 -0.54281 -0.53998 -0.53412 -0.53074 -0.52872 -0.52788 -0.52649 -0.52185 -0.52048 -0.44275 -0.42585 -0.42383 -0.40510 -0.40089 -0.39098 -0.39075 -0.38401 -0.37085 -0.33054 -0.32916 -0.32560 -0.32323 -0.32250 -0.32149 -0.31929 -0.31519 -0.31388 0.00427 0.03446 0.04789 0.05222 0.06928 0.07328 0.09394 0.10380 0.11024 0.11777 0.11998 0.12748 0.13450 0.13930 0.15004 0.15346 0.15934 0.16770 0.16839 0.17281 0.18028 0.18554 0.19003 0.19444 0.20441 0.21629 0.21805 0.23112 0.23508 0.23654 0.24137 0.24270 0.25349 0.26410 0.26977 0.27292 0.27600 0.27990 0.28417 0.28608 0.29171 0.29686 0.30649 0.31486 0.32788 0.35635 0.36850 0.38065 0.40788 0.42149 0.44196 0.46006 0.48161 0.49345 0.49964 0.51180 0.52789 0.53337 0.55270 0.55577 0.55861 0.57710 0.58423 0.59158 0.59775 0.59864 0.62897 0.64032 0.65073 0.66148 0.67537 0.68647 0.92136 0.93947 0.95584 0.96382 0.97118 0.98550 1.00036 1.00608 1.00837 1.02616 1.03024 1.03852 1.04329 1.04926 1.05468 1.07044 1.07191 1.07878 1.08745 1.09112 1.10034 1.10171 1.11022 1.12396 1.13448 1.14006 1.19784 1.21569 1.23431 1.24624 1.25742 1.26704 1.27876 1.29067 1.30064 1.31827 1.31933 1.32794 1.34216 1.35867 1.37337 1.39162 1.39507 1.40367 1.41396 1.42688 1.43962 1.45509 1.46529 1.47348 1.48756 1.52782 1.54449 1.57255 1.58895 1.60533 1.61392 1.61870 1.63164 1.64578 1.65481 1.67430 1.68688 1.70621 1.72370 1.73004 1.75499 1.76825 1.77749 1.80800 1.84547 1.86123 2.02050 2.03017 2.03119 2.03919 2.04507 2.06576 2.18971 2.20904 2.27937 2.29176 2.30187 2.32384 2.34778 2.35909 2.38980 2.42067 2.43977 2.53827 2.54693 2.56204 2.58478 2.59052 2.59377 2.60787 2.68407 2.70923 2.71289 2.72961 2.73157 2.74604 2.76558 2.78319 2.79693 2.81580 2.84638 2.85999 3.05964 3.06890 3.07297 3.08339 3.09244 3.09667 3.11031 3.11482 3.12493 3.13439 3.14148 3.15604 3.15792 3.15842 3.16760 3.17987 3.18363 3.18996 3.29152 3.30462 3.31021 3.32184 3.32471 3.33099 3.34594 3.35610 3.38932 3.68694 3.69217 3.70811 3.71856 3.72620 3.72827 3.74278 3.74743 3.76689 3.89264 3.90355 3.91459 3.91917 3.92504 3.93326 3.94418 3.95259 3.95473 4.99732 5.00182 5.00525 5.01425 5.02253 5.02460 5.04221 5.05369 5.22886 5.35747 5.38057 5.39627 5.40625 5.42151 5.44205 5.46910 5.47926 5.49717 5.65543 5.66001 5.66939 5.67486 5.67999 5.68540 5.69327 5.74037 5.75206 49.86910 49.87462 49.88085 49.89935 49.91343 49.92847 49.94092 49.94618 49.97921 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 -0.740418 0.402987 0.370837 0.392730 0.381227 0.317919 -0.765362 0.347231 -0.774784 0.420441 0.400135 0.350130 -0.777991 0.413952 -0.735339 0.322304 -0.743056 0.420573 -0.740579 0.415870 0.314790 -0.748628 0.377223 0.384762 -0.728782 0.410948 0.310880 -0.00000 1.8644 4.0318 -1.8650 4.8176 -73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774 -10.7792 -9.7541 20.5333 0.9031 9.4756 7.1774 11.9836 54.1007 -14.8077 -19.8615 15.8577 -11.8004 31.2422 -5.6891 -2.7133 -29.8109 -2024.4020 -874.4191 -310.9733 58.1813 200.0709 -84.7410 37.3919 52.4577 39.8116 -522.6007 -333.0861 -194.7553 7.3725 -57.7707 37.7911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF196 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3255322 RMSD=8.834e-09 Dipole=-0.0885024,-1.5662523,-1.0637467 Quadrupole=15.8040821,-9.7826737,-6.0214085,-3.5542743,7.0327775,-0.7300365 PG=C01 [X(H18O9)] 0 0.1589350804 -0.8838320278 -1.0994821675 0 -0.6769161319 -0.5224028307 -0.7319572158 0 0.8456986685 -0.4764824836 -0.5302028968 0 0.4300346285 0.138083071 -2.5637030221 0 -0.9730350727 0.0405892927 1.7005317612 0 -0.6426594138 -3.8925730307 -0.3874857158 0 1.7672895558 0.5143175075 0.7214299999 0 2.627183089 0.2406782204 1.062687322 0 -1.9806530304 0.329540152 0.1892805959 0 -1.8995014389 1.291476432 -0.0209308254 0 1.1060263389 0.3216427179 1.4312993781 0 -2.9207971286 0.1173977689 0.1445298801 0 -0.2980030334 -0.0793639348 2.3991720288 0 -0.2140952494 -1.0523772104 2.5020184298 0 0.5874177393 0.8455197106 -3.2279151769 0 1.3796639647 0.5705410598 -3.7055388205 0 0.1583661898 -3.4505041871 -0.0802239537 0 0.137648682 -2.5590175109 -0.4979135383 0 -1.4774561211 2.9563598106 -0.3352100246 0 -0.5354864217 2.8747514339 -0.621370441 0 -1.9506361879 3.2798163465 -1.1117552983 0 1.1403974377 2.5786655523 -1.0754044587 0 1.0090240342 2.0543724738 -1.8924345382 0 1.4251529671 1.9175906625 -0.4131116846 0 -0.0261246304 -2.8465716442 2.6019150054 0 0.0532174815 -3.1046691124 1.6546333369 0 0.8320214313 -3.0547989542 2.9913939156 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:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; 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 CONF196 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 45 591.0174639195 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) -0.0245876968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982015 0.000000 0.980641 1.536610 0.000000 1.806031 2.239838 2.164622 0.000000 3.158479 2.514289 2.924266 4.490190 0.000000 3.194059 3.387902 3.728975 4.704549 4.465281 0.000000 2.803096 3.026758 1.843258 3.566778 2.948294 5.143757 0.000000 3.468681 3.836680 2.495056 4.241308 3.661755 5.466136 0.964755 0.000000 2.776872 1.809479 3.025821 3.664286 1.839203 4.466444 3.790039 4.690724 0.000000 3.183143 2.300094 3.304718 3.636309 2.320882 5.346811 3.821051 4.771716 0.987976 0.000000 2.958886 2.927623 2.133604 4.055947 2.115177 4.911771 0.989094 1.567274 3.327200 3.476025 0.000000 3.469118 2.492504 3.872267 4.308483 2.494157 4.642501 4.740097 5.624793 0.964820 1.564891 4.232351 0.000000 3.618915 3.184938 3.169699 5.020702 0.978854 4.735484 2.726300 3.231924 2.807514 3.209501 1.751823 3.464271 0.000000 3.624688 3.309634 3.263309 5.243437 1.553366 4.074262 3.090455 3.437518 3.221673 3.833995 2.185656 3.775230 0.982025 0.000000 2.775695 3.114411 3.015303 0.983063 5.231875 5.659563 4.135108 4.789128 4.305630 4.082694 4.717169 4.920480 5.770918 6.089054 0.000000 3.224424 3.777067 3.385873 1.546805 5.919598 5.917656 4.444262 4.939746 5.149702 4.984878 5.150139 5.789847 6.364310 6.611180 0.965086 0.000000 2.761647 3.113877 3.085403 4.372577 4.079080 0.965130 4.353285 4.585426 4.351640 5.169595 4.172751 4.718229 4.209544 3.543687 5.343020 5.550070 0.000000 1.780052 2.205922 2.199848 3.409887 3.581164 1.549014 3.686179 4.058516 3.647356 4.382214 3.599697 4.114611 3.838174 3.375393 4.387035 4.650333 0.984704 0.000000 4.243697 3.591666 4.149636 4.067848 3.591713 6.899819 4.196240 5.116357 2.725524 1.746061 4.091048 3.220728 4.252479 5.071087 4.133654 5.021392 6.617314 5.749298 0.000000 3.851982 3.401895 3.625845 3.492025 3.689872 6.772213 3.560553 4.447119 3.037065 2.174356 3.664203 3.725495 4.231651 5.028040 3.488950 4.299916 6.386167 5.476696 0.987854 0.000000 4.667591 4.027838 4.718842 4.200742 4.399688 7.326564 4.983124 5.909398 3.224550 2.268482 4.955916 3.538412 5.132436 5.902782 4.104345 5.015853 7.128055 6.231349 0.965166 1.551517 0.000000 3.598991 3.610708 3.117374 2.945520 4.314423 6.747552 2.807693 3.499736 4.049562 3.465509 3.373262 4.902997 4.605084 5.274190 2.818312 3.317743 6.189156 5.266383 2.746579 1.761363 3.169767 0.000000 3.159821 3.290725 2.878815 2.111397 4.570918 6.352880 3.127143 3.826313 4.030726 3.541759 3.749529 4.831624 4.967800 5.518979 1.850023 2.372020 5.857593 4.897688 3.069383 2.161976 3.297084 0.979633 0.000000 3.149981 3.236344 2.465981 2.963436 3.707011 6.167212 1.836687 2.536709 3.805824 3.405753 2.459826 4.736976 3.855650 4.472787 3.126381 3.557624 5.525577 4.658850 3.083869 2.191720 3.706712 0.978130 1.542812 0.000000 4.193678 4.115822 4.023377 5.983298 3.169358 3.226569 4.248310 4.352054 4.441697 5.245217 3.562259 4.816948 2.787913 1.806778 6.927835 7.310053 2.755475 3.117442 6.663864 6.586544 7.418067 6.657075 6.729782 5.821841 0.000000 3.539554 3.591241 3.508404 5.334022 3.308769 2.296799 4.111688 4.262282 4.251786 5.093793 3.591364 4.637552 3.135309 2.236385 6.303066 6.633105 1.772114 2.222234 6.560374 6.424970 7.240856 6.398075 6.333322 5.601863 0.985014 0.000000 4.679894 4.749028 4.364579 6.419906 3.808672 3.780658 4.331980 4.219323 5.216965 5.951926 3.729522 5.679006 3.237421 2.311610 7.345211 7.634914 3.169421 3.592105 7.248035 7.076843 8.044027 6.954845 7.070130 6.055338 0.965125 1.547886 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:.1235,1.3462,-.3743;.0217,.5653,-.9609;.0914,.9543,.524;-1.5317,2.0689,-.3753;.8758,-1.7213,-.3576;3.035,2.0152,-1.5045;-.0582,-.1755,1.9728;.3562,.0191,2.822;-.1889,-1.0692,-1.7081;-1.1101,-1.3621,-1.5037;.491,-.877,1.5432;-.0344,-1.2785,-2.6371;1.3564,-1.9514,.4635;2.2281,-1.5078,.3763;-2.487,2.2862,-.2944;-2.5177,3.0927,.2347;2.8309,1.8521,-.5754;1.8559,1.7181,-.5449;-2.6778,-1.8023,-.8733;-2.7664,-1.1864,-.106;-3.3716,-1.5391,-1.4904;-2.7676,-.0573,1.2458;-2.7732,.794,.7611;-1.8527,-.1313,1.5838;3.7866,-.6075,.2181;3.4866,.2892,-.058;4.1725,-.4842,1.0941; 0.9513307 0.5040661 0.4376535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.57D-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 -688.325532215627 -688.325532215621 0.000000000006 -688.325532216 2 6.859599007890e+02 -2.809324299582e+03 8.440354015490e+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 7.7907 159.14 0.0215 0.000 45 46 0.68467 -688.039229390 2 Singlet-A 7.8515 157.91 0.0230 0.000 43 46 -0.12664 44 46 0.65847 44 47 -0.13387 3 Singlet-A 7.9450 156.05 0.0577 0.000 39 46 -0.10640 42 46 0.19665 43 46 0.62268 44 46 0.13634 4 Singlet-A 7.9842 155.29 0.0347 0.000 39 46 -0.12069 40 46 -0.12760 42 46 0.60562 43 46 -0.19961 43 47 0.10635 5 Singlet-A 8.0280 154.44 0.0785 0.000 39 46 0.14341 40 46 0.46924 41 46 0.42892 41 47 0.15708 6 Singlet-A 8.0360 154.29 0.0253 0.000 40 46 -0.40944 41 46 0.48465 41 47 0.14806 42 46 -0.13818 7 Singlet-A 8.0918 153.22 0.0756 0.000 38 46 0.15179 39 46 0.61147 40 46 -0.14572 40 47 0.15115 42 46 0.12699 8 Singlet-A 8.1547 152.04 0.0903 0.000 37 46 -0.14077 38 46 0.64742 39 46 -0.14743 9 Singlet-A 8.2172 150.88 0.2552 0.000 37 46 0.64996 38 46 0.13449 10 Singlet-A 8.7292 142.03 0.0030 0.000 41 46 -0.13646 41 47 0.10621 45 46 -0.11157 45 47 0.64827 11 Singlet-A 8.7896 141.06 0.0201 0.000 40 47 0.11031 44 46 0.16275 44 47 0.62071 44 50 -0.13887 12 Singlet-A 8.8666 139.83 0.0254 0.000 40 47 0.11154 40 48 -0.10862 42 46 -0.16224 43 46 0.13211 43 47 0.53397 43 48 0.19572 43 51 -0.10186 44 47 -0.10872 13 Singlet-A 8.8897 139.47 0.0148 0.000 41 46 -0.18197 41 47 0.50345 41 50 0.14413 42 47 -0.31588 45 47 -0.18166 14 Singlet-A 8.9075 139.19 0.0114 0.000 39 46 -0.14094 39 47 0.12612 40 47 0.23001 41 46 -0.10307 41 47 0.31807 42 47 0.41330 42 51 -0.10086 43 46 -0.11372 43 48 -0.12096 43 49 -0.12406 15 Singlet-A 8.9503 138.53 0.0461 0.000 39 47 -0.16873 40 46 0.18094 40 47 0.45553 42 47 -0.19277 42 48 0.11602 43 48 -0.17778 44 47 -0.18024 44 48 -0.19775 16 Singlet-A 9.0299 137.30 0.0368 0.000 39 47 0.49972 40 47 0.21520 42 47 -0.13932 42 49 -0.10787 43 47 -0.24372 43 48 0.19981 17 Singlet-A 9.0790 136.56 0.0208 0.000 36 46 0.13086 37 47 0.12412 42 48 0.10473 43 47 0.11393 44 48 0.24841 45 48 0.43216 45 49 -0.32952 18 Singlet-A 9.0998 136.25 0.0121 0.000 37 46 0.10070 37 47 0.18226 38 47 -0.17612 39 48 0.11227 40 47 0.13881 42 47 -0.15448 44 48 0.45106 45 48 -0.13125 45 49 0.25597 19 Singlet-A 9.1220 135.92 0.0048 0.000 37 47 -0.15970 37 48 0.13005 38 47 0.39686 39 47 0.12161 42 47 -0.16331 42 48 0.10259 43 47 0.18128 43 48 -0.24052 43 49 -0.13000 44 48 0.16828 45 48 -0.20097 20 Singlet-A 9.1392 135.66 0.0016 0.000 37 47 0.35383 37 48 -0.10561 39 47 0.22413 40 47 -0.17770 40 48 0.13564 42 47 -0.14114 43 48 -0.19186 44 48 -0.34089 45 49 0.19998 PT2615.300S Sat Oct 1 18:37:47 2022 -19.12868 -19.12776 -19.12358 -19.12299 -19.12291 -19.12279 -19.12189 -19.11412 -19.11228 -1.02902 -1.01889 -1.01648 -1.01474 -1.01138 -1.00693 -0.99808 -0.99443 -0.99204 -0.54281 -0.53998 -0.53412 -0.53074 -0.52872 -0.52788 -0.52649 -0.52185 -0.52048 -0.44275 -0.42585 -0.42383 -0.40510 -0.40089 -0.39098 -0.39075 -0.38401 -0.37085 -0.33054 -0.32916 -0.32560 -0.32323 -0.32250 -0.32149 -0.31929 -0.31519 -0.31388 0.00427 0.03446 0.04789 0.05222 0.06928 0.07328 0.09394 0.10380 0.11024 0.11777 0.11998 0.12748 0.13450 0.13930 0.15004 0.15346 0.15934 0.16770 0.16839 0.17281 0.18028 0.18554 0.19003 0.19444 0.20441 0.21629 0.21805 0.23112 0.23508 0.23654 0.24137 0.24270 0.25349 0.26410 0.26977 0.27292 0.27600 0.27990 0.28417 0.28608 0.29171 0.29686 0.30649 0.31486 0.32788 0.35635 0.36850 0.38065 0.40788 0.42149 0.44196 0.46006 0.48161 0.49345 0.49964 0.51180 0.52789 0.53337 0.55270 0.55577 0.55861 0.57710 0.58423 0.59158 0.59775 0.59864 0.62897 0.64032 0.65073 0.66148 0.67537 0.68647 0.92136 0.93947 0.95584 0.96382 0.97118 0.98550 1.00036 1.00608 1.00837 1.02616 1.03024 1.03852 1.04329 1.04926 1.05468 1.07044 1.07191 1.07878 1.08745 1.09112 1.10034 1.10171 1.11022 1.12396 1.13448 1.14006 1.19784 1.21569 1.23431 1.24624 1.25742 1.26704 1.27876 1.29067 1.30064 1.31827 1.31933 1.32794 1.34216 1.35867 1.37337 1.39162 1.39507 1.40367 1.41396 1.42688 1.43962 1.45509 1.46529 1.47348 1.48756 1.52782 1.54449 1.57255 1.58895 1.60533 1.61392 1.61870 1.63164 1.64578 1.65481 1.67430 1.68688 1.70621 1.72370 1.73004 1.75499 1.76825 1.77749 1.80800 1.84547 1.86123 2.02050 2.03017 2.03119 2.03919 2.04507 2.06576 2.18971 2.20904 2.27937 2.29176 2.30187 2.32384 2.34778 2.35909 2.38980 2.42067 2.43977 2.53827 2.54693 2.56204 2.58478 2.59052 2.59377 2.60787 2.68407 2.70923 2.71289 2.72961 2.73157 2.74604 2.76558 2.78319 2.79693 2.81580 2.84638 2.85999 3.05964 3.06890 3.07297 3.08339 3.09244 3.09667 3.11031 3.11482 3.12493 3.13439 3.14148 3.15604 3.15792 3.15842 3.16760 3.17987 3.18363 3.18996 3.29152 3.30462 3.31021 3.32184 3.32471 3.33099 3.34594 3.35610 3.38932 3.68694 3.69217 3.70811 3.71856 3.72620 3.72827 3.74278 3.74743 3.76689 3.89264 3.90355 3.91459 3.91917 3.92504 3.93326 3.94418 3.95259 3.95473 4.99732 5.00182 5.00525 5.01425 5.02253 5.02460 5.04221 5.05369 5.22886 5.35747 5.38057 5.39627 5.40625 5.42151 5.44205 5.46910 5.47926 5.49717 5.65543 5.66001 5.66939 5.67486 5.67999 5.68540 5.69327 5.74037 5.75206 49.86910 49.87462 49.88085 49.89935 49.91343 49.92847 49.94092 49.94618 49.97921 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 -0.740418 0.402987 0.370837 0.392730 0.381227 0.317919 -0.765362 0.347231 -0.774784 0.420441 0.400135 0.350130 -0.777991 0.413952 -0.735339 0.322304 -0.743056 0.420573 -0.740579 0.415870 0.314790 -0.748628 0.377223 0.384762 -0.728782 0.410948 0.310880 -0.00000 1.8644 4.0318 -1.8650 4.8176 -73.6247 -72.5997 -42.3123 0.9031 9.4756 7.1774 -10.7792 -9.7541 20.5333 0.9031 9.4756 7.1774 11.9836 54.1007 -14.8077 -19.8615 15.8577 -11.8004 31.2422 -5.6891 -2.7133 -29.8109 -2024.4020 -874.4191 -310.9733 58.1813 200.0709 -84.7410 37.3919 52.4577 39.8116 -522.6007 -333.0861 -194.7553 7.3725 -57.7707 37.7911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF196 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3255322 RMSD=8.834e-09 PG=C01 [X(H18O9)] 0 0.1589350804 -0.8838320278 -1.0994821675 0 -0.6769161319 -0.5224028307 -0.7319572158 0 0.8456986685 -0.4764824836 -0.5302028968 0 0.4300346285 0.138083071 -2.5637030221 0 -0.9730350727 0.0405892927 1.7005317612 0 -0.6426594138 -3.8925730307 -0.3874857158 0 1.7672895558 0.5143175075 0.7214299999 0 2.627183089 0.2406782204 1.062687322 0 -1.9806530304 0.329540152 0.1892805959 0 -1.8995014389 1.291476432 -0.0209308254 0 1.1060263389 0.3216427179 1.4312993781 0 -2.9207971286 0.1173977689 0.1445298801 0 -0.2980030334 -0.0793639348 2.3991720288 0 -0.2140952494 -1.0523772104 2.5020184298 0 0.5874177393 0.8455197106 -3.2279151769 0 1.3796639647 0.5705410598 -3.7055388205 0 0.1583661898 -3.4505041871 -0.0802239537 0 0.137648682 -2.5590175109 -0.4979135383 0 -1.4774561211 2.9563598106 -0.3352100246 0 -0.5354864217 2.8747514339 -0.621370441 0 -1.9506361879 3.2798163465 -1.1117552983 0 1.1403974377 2.5786655523 -1.0754044587 0 1.0090240342 2.0543724738 -1.8924345382 0 1.4251529671 1.9175906625 -0.4131116846 0 -0.0261246304 -2.8465716442 2.6019150054 0 0.0532174815 -3.1046691124 1.6546333369 0 0.8320214313 -3.0547989542 2.9913939156 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:.1589,-.8838,-1.0995;-.6769,-.5224,-.732;.8457,-.4765,-.5302;.43,.1381,-2.5637;-.973,.0406,1.7005;-.6427,-3.8926,-.3875;1.7673,.5143,.7214;2.6272,.2407,1.0627;-1.9807,.3295,.1893;-1.8995,1.2915,-.0209;1.106,.3216,1.4313;-2.9208,.1174,.1445;-.298,-.0794,2.3992;-.2141,-1.0524,2.502;.5874,.8455,-3.2279;1.3797,.5705,-3.7055;.1584,-3.4505,-.0802;.1376,-2.559,-.4979;-1.4775,2.9564,-.3352;-.5355,2.8748,-.6214;-1.9506,3.2798,-1.1118;1.1404,2.5787,-1.0754;1.009,2.0544,-1.8924;1.4252,1.9176,-.4131;-.0261,-2.8466,2.6019;.0532,-3.1047,1.6546;.832,-3.0548,2.9914; 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 CONF196 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 45 591.0174639195 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) -0.0245876968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982015 0.000000 0.980641 1.536610 0.000000 1.806031 2.239838 2.164622 0.000000 3.158479 2.514289 2.924266 4.490190 0.000000 3.194059 3.387902 3.728975 4.704549 4.465281 0.000000 2.803096 3.026758 1.843258 3.566778 2.948294 5.143757 0.000000 3.468681 3.836680 2.495056 4.241308 3.661755 5.466136 0.964755 0.000000 2.776872 1.809479 3.025821 3.664286 1.839203 4.466444 3.790039 4.690724 0.000000 3.183143 2.300094 3.304718 3.636309 2.320882 5.346811 3.821051 4.771716 0.987976 0.000000 2.958886 2.927623 2.133604 4.055947 2.115177 4.911771 0.989094 1.567274 3.327200 3.476025 0.000000 3.469118 2.492504 3.872267 4.308483 2.494157 4.642501 4.740097 5.624793 0.964820 1.564891 4.232351 0.000000 3.618915 3.184938 3.169699 5.020702 0.978854 4.735484 2.726300 3.231924 2.807514 3.209501 1.751823 3.464271 0.000000 3.624688 3.309634 3.263309 5.243437 1.553366 4.074262 3.090455 3.437518 3.221673 3.833995 2.185656 3.775230 0.982025 0.000000 2.775695 3.114411 3.015303 0.983063 5.231875 5.659563 4.135108 4.789128 4.305630 4.082694 4.717169 4.920480 5.770918 6.089054 0.000000 3.224424 3.777067 3.385873 1.546805 5.919598 5.917656 4.444262 4.939746 5.149702 4.984878 5.150139 5.789847 6.364310 6.611180 0.965086 0.000000 2.761647 3.113877 3.085403 4.372577 4.079080 0.965130 4.353285 4.585426 4.351640 5.169595 4.172751 4.718229 4.209544 3.543687 5.343020 5.550070 0.000000 1.780052 2.205922 2.199848 3.409887 3.581164 1.549014 3.686179 4.058516 3.647356 4.382214 3.599697 4.114611 3.838174 3.375393 4.387035 4.650333 0.984704 0.000000 4.243697 3.591666 4.149636 4.067848 3.591713 6.899819 4.196240 5.116357 2.725524 1.746061 4.091048 3.220728 4.252479 5.071087 4.133654 5.021392 6.617314 5.749298 0.000000 3.851982 3.401895 3.625845 3.492025 3.689872 6.772213 3.560553 4.447119 3.037065 2.174356 3.664203 3.725495 4.231651 5.028040 3.488950 4.299916 6.386167 5.476696 0.987854 0.000000 4.667591 4.027838 4.718842 4.200742 4.399688 7.326564 4.983124 5.909398 3.224550 2.268482 4.955916 3.538412 5.132436 5.902782 4.104345 5.015853 7.128055 6.231349 0.965166 1.551517 0.000000 3.598991 3.610708 3.117374 2.945520 4.314423 6.747552 2.807693 3.499736 4.049562 3.465509 3.373262 4.902997 4.605084 5.274190 2.818312 3.317743 6.189156 5.266383 2.746579 1.761363 3.169767 0.000000 3.159821 3.290725 2.878815 2.111397 4.570918 6.352880 3.127143 3.826313 4.030726 3.541759 3.749529 4.831624 4.967800 5.518979 1.850023 2.372020 5.857593 4.897688 3.069383 2.161976 3.297084 0.979633 0.000000 3.149981 3.236344 2.465981 2.963436 3.707011 6.167212 1.836687 2.536709 3.805824 3.405753 2.459826 4.736976 3.855650 4.472787 3.126381 3.557624 5.525577 4.658850 3.083869 2.191720 3.706712 0.978130 1.542812 0.000000 4.193678 4.115822 4.023377 5.983298 3.169358 3.226569 4.248310 4.352054 4.441697 5.245217 3.562259 4.816948 2.787913 1.806778 6.927835 7.310053 2.755475 3.117442 6.663864 6.586544 7.418067 6.657075 6.729782 5.821841 0.000000 3.539554 3.591241 3.508404 5.334022 3.308769 2.296799 4.111688 4.262282 4.251786 5.093793 3.591364 4.637552 3.135309 2.236385 6.303066 6.633105 1.772114 2.222234 6.560374 6.424970 7.240856 6.398075 6.333322 5.601863 0.985014 0.000000 4.679894 4.749028 4.364579 6.419906 3.808672 3.780658 4.331980 4.219323 5.216965 5.951926 3.729522 5.679006 3.237421 2.311610 7.345211 7.634914 3.169421 3.592105 7.248035 7.076843 8.044027 6.954845 7.070130 6.055338 0.965125 1.547886 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:.1235,1.3462,-.3743;.0217,.5653,-.9609;.0914,.9543,.524;-1.5317,2.0689,-.3753;.8758,-1.7213,-.3576;3.035,2.0152,-1.5045;-.0582,-.1755,1.9728;.3562,.0191,2.822;-.1889,-1.0692,-1.7081;-1.1101,-1.3621,-1.5037;.491,-.877,1.5432;-.0344,-1.2785,-2.6371;1.3564,-1.9514,.4635;2.2281,-1.5078,.3763;-2.487,2.2862,-.2944;-2.5177,3.0927,.2347;2.8309,1.8521,-.5754;1.8559,1.7181,-.5449;-2.6778,-1.8023,-.8733;-2.7664,-1.1864,-.106;-3.3716,-1.5391,-1.4904;-2.7676,-.0573,1.2458;-2.7732,.794,.7611;-1.8527,-.1313,1.5838;3.7866,-.6075,.2181;3.4866,.2892,-.058;4.1725,-.4842,1.0941; 0.9513307 0.5040661 0.4376535 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= 1.03D-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= 567 561 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.332621220401 -688.349817317891 -0.017196097490 -688.349893273553 -0.000075955662 -688.349907773084 -0.000014499531 -688.349915677477 -0.000007904392 -688.349915734079 -0.000000056603 -688.349915747176 -0.000000013096 -688.349915747469 -0.000000000293 -688.349915747 8 6.858986103523e+02 -2.809506778475e+03 8.442547873468e+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. PT848S Sat Oct 1 18:39:34 2022 -19.12841 -19.12742 -19.12340 -19.12277 -19.12273 -19.12258 -19.12164 -19.11401 -19.11214 -1.02808 -1.01792 -1.01549 -1.01371 -1.01034 -1.00582 -0.99700 -0.99333 -0.99098 -0.54181 -0.53893 -0.53293 -0.52956 -0.52759 -0.52674 -0.52549 -0.52080 -0.51942 -0.44279 -0.42591 -0.42393 -0.40531 -0.40106 -0.39120 -0.39084 -0.38423 -0.37112 -0.33083 -0.32939 -0.32579 -0.32347 -0.32271 -0.32170 -0.31950 -0.31541 -0.31412 0.00321 0.03334 0.04594 0.05035 0.06796 0.07156 0.09237 0.10250 0.10920 0.11674 0.11907 0.12637 0.13330 0.13774 0.14871 0.15185 0.15716 0.16621 0.16678 0.17086 0.17808 0.18352 0.18663 0.19117 0.20228 0.21288 0.21556 0.22632 0.23107 0.23254 0.23778 0.23910 0.24959 0.25676 0.26486 0.27028 0.27312 0.27724 0.28174 0.28272 0.28936 0.29342 0.29702 0.30629 0.31845 0.34731 0.35533 0.36606 0.39262 0.40451 0.42000 0.43825 0.46000 0.47170 0.48055 0.48443 0.49587 0.50214 0.51238 0.51432 0.53555 0.54071 0.54972 0.55257 0.56105 0.56377 0.56955 0.58059 0.58529 0.59554 0.60079 0.61217 0.62199 0.63804 0.64261 0.65954 0.66284 0.68458 0.68789 0.70083 0.71328 0.71815 0.72119 0.74090 0.75454 0.76066 0.78174 0.78579 0.80007 0.80917 0.81889 0.83146 0.83381 0.83544 0.84620 0.85662 0.86638 0.87342 0.88261 0.88309 0.89003 0.89894 0.90391 0.90894 0.92658 0.93460 0.94090 0.94589 0.95056 0.95671 0.96956 0.97265 0.98755 0.99189 0.99765 1.00625 1.02004 1.02553 1.02666 1.03239 1.03929 1.04982 1.05246 1.05980 1.06838 1.07613 1.08021 1.08562 1.09892 1.10999 1.11615 1.12687 1.13509 1.14156 1.15072 1.15560 1.17000 1.17743 1.20137 1.21126 1.21374 1.22231 1.22467 1.24000 1.25149 1.25245 1.27502 1.28013 1.30195 1.30845 1.32446 1.33410 1.34664 1.35442 1.36196 1.36920 1.37507 1.39269 1.39508 1.41679 1.41938 1.44265 1.45670 1.47996 1.49128 1.49942 1.51680 1.52794 1.53786 1.54467 1.56826 1.57670 1.58248 1.59330 1.60397 1.61222 1.61472 1.62369 1.64181 1.66054 1.66350 1.67880 1.73821 1.77641 1.79038 1.82991 1.84560 1.86127 1.87042 1.88095 1.90250 1.93196 2.04142 2.05625 2.07091 2.09015 2.13832 2.17583 2.21065 2.22987 2.24241 2.24753 2.27230 2.29460 2.31090 2.34963 2.39205 2.68160 2.69828 2.71506 2.72666 2.73283 2.74403 2.75794 2.76839 2.79562 2.81024 2.82820 2.84972 2.85577 2.88653 2.89820 2.94108 2.97497 3.01785 3.10167 3.12307 3.13461 3.13800 3.14560 3.16458 3.17765 3.21312 3.22650 3.23925 3.25050 3.25805 3.27046 3.28566 3.29213 3.30165 3.31073 3.32384 3.33271 3.34990 3.36229 3.38738 3.39076 3.41626 3.42631 3.43001 3.43706 3.45273 3.46004 3.47140 3.47936 3.48516 3.49212 3.50496 3.50720 3.52446 3.53066 3.54118 3.54801 3.57035 3.58350 3.60990 3.61317 3.62580 3.76086 3.77833 3.82933 3.84651 3.85554 3.86668 3.90385 3.93784 3.96154 3.99764 4.01095 4.02003 4.02535 4.03710 4.06061 4.07731 4.12182 4.13429 4.14293 4.15245 4.16467 4.17434 4.18399 4.19430 4.21786 4.23091 4.24880 4.27261 4.30001 4.32385 4.33815 4.34572 4.35224 4.36329 4.39751 4.42211 4.43953 4.63046 4.64012 4.64713 4.65363 4.65894 4.66296 4.72862 4.74628 4.78419 4.84424 4.85164 4.85576 4.86266 4.88227 4.88814 4.91199 4.91661 4.94282 5.02168 5.02811 5.02958 5.03505 5.04162 5.04582 5.06654 5.14321 5.15284 5.15631 5.16476 5.18228 5.19730 5.19984 5.22275 5.24240 5.25281 5.28168 5.28789 5.28928 5.29196 5.30911 5.31318 5.32789 5.33146 5.34165 5.35061 5.36559 5.37501 5.38901 5.39594 5.40566 5.41068 5.41812 5.41973 5.42375 5.43073 5.43822 5.45358 5.46770 5.47009 5.50377 5.52974 5.53491 5.56520 5.58008 5.58214 5.58749 5.59144 5.59449 5.60287 5.60643 5.61548 5.61788 5.63882 5.66358 5.67385 5.69721 5.71224 5.72979 5.73606 5.74781 5.76111 5.79266 5.81456 5.84214 5.86513 5.89606 5.90870 5.93234 5.95539 6.00500 6.92610 6.92877 6.94240 6.95930 6.97326 6.98594 6.99033 6.99338 7.00735 7.01540 7.02732 7.03624 7.05092 7.07356 7.09563 7.10528 7.11001 7.17357 14.35263 14.36917 14.37555 14.37845 14.38017 14.38298 14.38709 14.39085 14.39487 14.39821 14.40432 14.41068 14.41336 14.41731 14.42004 14.43179 14.43893 14.44810 14.45550 14.45801 14.46877 14.47182 14.48264 14.49270 14.49650 14.51233 14.56205 14.66698 14.66942 14.67204 14.67578 14.68081 14.68644 14.69695 14.70951 14.76454 15.06002 15.06119 15.06430 15.06833 15.06901 15.07201 15.07865 15.08231 15.08576 50.00747 50.00918 50.01726 50.02280 50.03216 50.03574 50.06767 50.07478 50.10050 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 -0.795430 0.416673 0.395168 0.464345 0.424393 0.296918 -0.756325 0.292520 -0.754158 0.468657 0.463687 0.304088 -0.876755 0.461800 -0.778362 0.291717 -0.807356 0.501919 -0.805655 0.498981 0.293380 -0.821005 0.415799 0.407933 -0.777516 0.483781 0.290805 -0.00000 1.7747 3.7982 -1.8033 4.5637 -72.3529 -71.5791 -42.2292 0.9060 9.2308 6.9383 -10.2991 -9.5254 19.8245 0.9060 9.2308 6.9383 11.0549 51.3991 -14.3380 -19.2567 15.4436 -11.5227 30.3465 -5.8064 -2.4231 -28.8165 -2001.3546 -866.6106 -310.7657 53.3094 194.1381 -81.5623 36.6656 50.7949 39.0854 -513.8046 -330.4553 -194.1840 6.3138 -55.1669 37.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF196 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3499157 RMSD=8.033e-09 Dipole=-0.1003168,-1.485257,-1.0038932 Quadrupole=15.2516736,-9.4097655,-5.8419081,-3.474378,6.8454482,-0.7749294 PG=C01 [X(H18O9)] 0 0.1589350804 -0.8838320278 -1.0994821675 0 -0.6769161319 -0.5224028307 -0.7319572158 0 0.8456986685 -0.4764824836 -0.5302028968 0 0.4300346285 0.138083071 -2.5637030221 0 -0.9730350727 0.0405892927 1.7005317612 0 -0.6426594138 -3.8925730307 -0.3874857158 0 1.7672895558 0.5143175075 0.7214299999 0 2.627183089 0.2406782204 1.062687322 0 -1.9806530304 0.329540152 0.1892805959 0 -1.8995014389 1.291476432 -0.0209308254 0 1.1060263389 0.3216427179 1.4312993781 0 -2.9207971286 0.1173977689 0.1445298801 0 -0.2980030334 -0.0793639348 2.3991720288 0 -0.2140952494 -1.0523772104 2.5020184298 0 0.5874177393 0.8455197106 -3.2279151769 0 1.3796639647 0.5705410598 -3.7055388205 0 0.1583661898 -3.4505041871 -0.0802239537 0 0.137648682 -2.5590175109 -0.4979135383 0 -1.4774561211 2.9563598106 -0.3352100246 0 -0.5354864217 2.8747514339 -0.621370441 0 -1.9506361879 3.2798163465 -1.1117552983 0 1.1403974377 2.5786655523 -1.0754044587 0 1.0090240342 2.0543724738 -1.8924345382 0 1.4251529671 1.9175906625 -0.4131116846 0 -0.0261246304 -2.8465716442 2.6019150054 0 0.0532174815 -3.1046691124 1.6546333369 0 0.8320214313 -3.0547989542 2.9913939156