Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF82 water EM64L-G16RevC.01 30-Sep-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:2.2524,-.6563,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.057,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.837,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1675;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211455/Gau-6706.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211455/" 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 CONF82 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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 11 12 16 25 14 23 16 20 18 21 20 21 23 24 27 26 27 0.9907 0.962 1.8576 1.8227 1.6927 0.9622 0.9833 1.7333 1.8995 0.9729 0.9803 0.9759 1.8184 0.9622 1.831 0.9935 1.7109 1.6584 0.9619 1.82 0.9858 1.9165 0.9751 1.8331 0.9719 0.9788 0.9766 0.9763 1.6909 0.9624 0.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 10 10 10 11 11 12 5 5 5 6 6 14 4 4 4 5 5 16 6 6 18 8 8 20 15 23 23 24 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 18 24 18 24 24 17 8 11 11 11 12 16 12 16 16 6 14 23 14 23 23 5 16 20 16 20 20 18 21 21 20 21 21 19 24 27 27 26 27 27 106.1995 99.4003 111.844 119.2796 124.4315 92.8999 164.5236 97.2836 102.6974 103.4427 120.1118 106.3717 116.0058 110.0885 94.2357 109.5094 100.8036 106.1384 107.9278 124.1409 93.3811 121.9631 117.7642 106.1877 125.9925 108.5407 95.555 100.9083 103.1736 95.4944 94.5912 94.6227 96.5311 103.1887 163.5524 103.5042 104.8475 101.8594 105.0337 101.8691 104.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 13 7 7 9 9 1 17 13 1 22 1 13 7 7 9 9 1 17 13 1 22 2 5 8 11 12 16 18 21 23 24 27 2 5 8 11 12 16 18 21 23 24 27 7 15 19 9 25 15 17 19 22 22 25 7 15 19 9 25 15 17 19 22 22 25 5 1 16 6 1 1 4 2 2 4 4 5 1 16 6 1 1 4 2 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1628 171.7552 169.4108 175.8912 171.3046 166.879 173.4683 169.1929 169.9216 177.4832 183.6914 177.1374 187.4567 183.0446 182.4117 182.3277 180.8957 187.6918 180.8936 176.0263 182.7841 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 D71 D72 D73 D74 D75 D76 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 2 8 8 8 2 2 11 11 10 10 10 11 11 11 12 12 12 10 10 11 11 16 16 6 6 6 14 14 14 23 23 23 17 17 17 13 13 5 5 6 6 14 14 4 5 16 6 6 18 18 8 21 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 13 13 13 17 17 22 22 22 22 22 22 20 20 20 19 19 19 19 20 20 25 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 10 12 16 10 12 16 20 21 20 21 4 5 20 4 5 20 4 5 20 26 27 26 27 26 27 4 16 20 4 16 20 4 16 20 5 14 23 18 21 24 27 24 27 24 27 19 19 19 8 20 8 20 15 15 12 26 12 26 122.1344 -132.9547 -1.5494 103.3616 -96.6057 8.3052 -94.613 0.8492 150.8595 -113.6783 17.4681 112.9303 76.7164 -30.0729 -151.7614 101.4494 -23.2995 -130.0887 152.93 26.141 -84.9607 -108.3133 124.8977 13.796 98.5954 -4.799 -4.7452 -108.1396 -20.0451 -149.3682 112.9904 -145.883 84.7939 -12.8475 102.2847 -27.0384 -124.6798 -76.4844 175.1443 56.0333 -52.338 156.756 48.3847 139.9051 -98.2333 4.1085 9.5277 131.3893 -126.269 -124.9741 -3.1124 99.2293 56.2629 174.3811 -52.7144 36.3448 -59.6884 -78.5744 25.6449 22.7894 127.0087 156.8236 -98.957 179.9443 -49.5814 60.5455 100.2118 5.1352 -3.1481 -98.2246 -49.5857 48.2396 -52.5356 -160.9883 54.562 -53.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 616.2288263903 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.53D-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) 0.00021 0.00233 0.00301 0.00394 0.00425 0.00458 0.00581 0.00684 0.00816 0.00852 0.00972 0.01053 0.01482 0.01800 0.01941 0.02155 0.02664 0.02952 0.03148 0.03460 0.03565 0.03783 0.03876 0.03918 0.04130 0.04290 0.04323 0.04498 0.04690 0.04823 0.04878 0.05063 0.05243 0.05275 0.05457 0.05518 0.05740 0.05936 0.06027 0.06218 0.06279 0.06432 0.06482 0.06712 0.06821 0.07383 0.07484 0.07640 0.07763 0.07936 0.08295 0.08548 0.08797 0.09803 0.10191 0.11975 0.12276 0.38703 0.40082 0.41461 0.46388 0.47003 0.47729 0.48399 0.48749 0.48988 0.49578 0.50530 0.51616 0.53286 0.55000 0.55039 0.55054 0.55283 0.58963 -1.85075444e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A61 A62 A63 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 D71 D72 D73 D74 D75 D76 1.86923 1.82313 3.51154 3.44060 3.29800 1.82338 1.85948 3.35217 3.50523 1.84684 1.85491 1.85029 3.48447 1.82371 3.45399 1.86946 3.32914 3.26810 1.82316 3.43910 1.86207 3.51748 1.84749 3.51175 1.84651 1.85261 1.85080 1.85017 3.28232 1.82403 1.86994 1.86041 1.74468 1.90518 2.19593 2.19939 1.49602 2.90850 1.71461 1.82868 1.81245 2.09180 1.85702 2.03528 1.96604 1.58901 1.91448 1.83424 1.85811 1.89308 2.22139 1.48591 2.12927 2.05791 1.85721 2.20122 1.91745 1.58169 1.82297 1.81550 1.62563 1.69291 1.62393 1.67143 1.81130 2.90042 1.81776 1.82969 1.83978 1.92509 1.76449 1.83661 2.98655 2.95960 3.01449 3.00368 3.04097 2.96687 2.92550 3.02195 3.01230 2.99816 3.06011 3.20221 3.10427 3.27585 3.19570 3.23168 3.16673 3.12712 3.27465 3.13162 3.08971 3.15192 2.21728 -2.22122 -0.08223 1.76246 -1.59778 0.24691 -1.58993 0.03920 2.63025 -2.02379 0.30666 1.93580 1.28706 -0.60032 -2.73086 1.66494 -0.43106 -2.31844 2.59540 0.34975 -1.58160 -1.92994 2.10759 0.17624 1.78783 -0.02477 -0.05823 -1.87083 -0.37151 -2.65004 2.00253 -2.52944 1.47522 -0.15540 1.77629 -0.50223 -2.13285 -1.17738 -3.10122 1.18333 -0.74051 2.87885 0.95500 2.48260 -1.64703 0.17702 0.07983 2.23338 -2.22575 -2.27569 -0.12213 1.70192 0.61940 2.80174 -1.26269 0.97615 -0.73455 -1.37210 0.52766 0.43960 2.33936 2.73196 -1.65147 2.97763 -1.10686 0.82544 1.74118 0.11236 -0.07672 -1.70554 -0.67228 1.01542 -0.99380 -2.99324 0.90742 -1.09202 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00059 -0.00007 0.00000 -0.00000 -0.00001 0.00031 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00026 0.00004 -0.00031 -0.00052 -0.00000 0.00020 0.00003 -0.00075 0.00002 0.00093 0.00004 -0.00007 -0.00002 0.00005 -0.00029 0.00001 0.00004 -0.00012 0.00010 -0.00013 0.00034 0.00023 -0.00048 -0.00017 -0.00015 0.00031 0.00002 -0.00030 0.00013 0.00054 -0.00026 -0.00026 0.00015 0.00001 0.00007 -0.00005 0.00021 -0.00010 -0.00017 -0.00029 -0.00000 0.00003 0.00015 -0.00023 0.00042 -0.00008 -0.00013 0.00011 -0.00008 0.00013 0.00005 -0.00008 0.00003 0.00001 0.00002 0.00029 0.00036 -0.00003 0.00017 0.00024 0.00003 -0.00007 -0.00010 0.00006 -0.00011 -0.00031 -0.00074 0.00058 -0.00003 -0.00008 0.00027 -0.00013 -0.00025 0.00011 0.00010 -0.00015 -0.00003 0.00019 0.00076 -0.00002 0.00041 0.00047 -0.00002 0.00003 0.00042 0.00047 0.00017 0.00003 0.00010 -0.00004 -0.00000 -0.00014 -0.00022 -0.00037 -0.00062 -0.00077 -0.00029 -0.00044 -0.00038 0.00007 0.00005 -0.00047 -0.00002 -0.00004 0.00004 -0.00001 -0.00027 -0.00032 -0.00059 -0.00036 -0.00027 -0.00021 0.00002 0.00010 0.00014 0.00037 0.00046 0.00054 0.00033 0.00004 -0.00017 -0.00033 -0.00054 0.00020 0.00003 0.00044 -0.00019 -0.00037 0.00004 0.00015 -0.00003 0.00039 -0.00161 -0.00131 -0.00153 0.00137 0.00130 0.00023 0.00013 0.00016 0.00006 0.00020 0.00010 -0.00059 -0.00118 -0.00104 -0.00006 0.00003 0.00003 0.00012 0.00105 0.00117 -0.00020 -0.00066 -0.00016 -0.00062 -0.00000 -0.00000 0.00041 0.00018 -0.00002 0.00001 -0.00000 0.00020 0.00026 -0.00000 0.00001 -0.00000 0.00008 0.00001 0.00009 0.00000 0.00008 0.00011 0.00000 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0.00018 -0.00038 -0.00031 0.00005 0.00003 -0.00037 -0.00006 0.00006 0.00057 0.00006 0.00028 0.00029 -0.00018 -0.00018 0.00028 0.00029 0.00018 0.00004 0.00005 -0.00009 -0.00006 -0.00020 -0.00017 -0.00041 -0.00045 -0.00070 -0.00027 -0.00052 -0.00078 0.00010 0.00000 -0.00103 -0.00015 -0.00025 0.00017 0.00012 -0.00025 -0.00030 -0.00074 -0.00026 -0.00033 -0.00032 0.00016 0.00009 0.00023 0.00071 0.00064 0.00104 0.00066 0.00018 -0.00021 -0.00027 -0.00065 0.00014 -0.00015 0.00040 -0.00036 -0.00064 -0.00009 -0.00000 -0.00029 0.00026 -0.00130 -0.00091 -0.00122 0.00118 0.00109 0.00035 0.00017 0.00034 0.00016 0.00042 0.00024 -0.00064 -0.00141 -0.00117 0.00002 0.00004 0.00007 0.00009 0.00133 0.00136 -0.00010 -0.00074 -0.00008 -0.00072 1.86926 1.82314 3.51194 3.44019 3.29792 1.82339 1.85947 3.35235 3.50581 1.84681 1.85492 1.85031 3.48458 1.82372 3.45382 1.86950 3.32890 3.26769 1.82316 3.43977 1.86210 3.51649 1.84748 3.51285 1.84657 1.85253 1.85076 1.85022 3.28213 1.82403 1.86997 1.86036 1.74484 1.90499 2.19622 2.19964 1.49550 2.90821 1.71428 1.82910 1.81246 2.09141 1.85706 2.03617 1.96562 1.58866 1.91473 1.83431 1.85816 1.89305 2.22165 1.48574 2.12906 2.05740 1.85718 2.20125 1.91766 1.58158 1.82350 1.81546 1.62551 1.69303 1.62393 1.67146 1.81134 2.90028 1.81778 1.82981 1.83969 1.92553 1.76488 1.83665 2.98667 2.95970 3.01445 3.00371 3.04099 2.96685 2.92537 3.02174 3.01166 2.99880 3.05999 3.20204 3.10446 3.27547 3.19540 3.23173 3.16677 3.12675 3.27459 3.13168 3.09028 3.15198 2.21756 -2.22093 -0.08241 1.76229 -1.59750 0.24720 -1.58976 0.03924 2.63030 -2.02389 0.30661 1.93560 1.28690 -0.60073 -2.73131 1.66425 -0.43133 -2.31896 2.59463 0.34985 -1.58160 -1.93097 2.10744 0.17599 1.78800 -0.02464 -0.05848 -1.87112 -0.37226 -2.65030 2.00219 -2.52976 1.47538 -0.15531 1.77652 -0.50152 -2.13221 -1.17633 -3.10056 1.18351 -0.74072 2.87858 0.95436 2.48274 -1.64718 0.17742 0.07947 2.23274 -2.22584 -2.27569 -0.12242 1.70218 0.61810 2.80083 -1.26391 0.97733 -0.73346 -1.37175 0.52783 0.43994 2.33952 2.73237 -1.65123 2.97699 -1.10827 0.82427 1.74120 0.11240 -0.07665 -1.70545 -0.67094 1.01678 -0.99389 -2.99397 0.90733 -1.09275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001138 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.169626e-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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 11 12 16 25 14 23 16 20 18 21 20 21 23 24 27 26 27 0.9892 0.9648 1.8582 1.8207 1.7452 0.9649 0.984 1.7739 1.8549 0.9773 0.9816 0.9791 1.8439 0.9651 1.8278 0.9893 1.7617 1.7294 0.9648 1.8199 0.9854 1.8614 0.9777 1.8583 0.9771 0.9804 0.9794 0.9791 1.7369 0.9652 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 10 10 10 11 11 12 5 5 5 6 6 14 4 4 4 5 5 16 6 6 18 8 8 20 15 23 23 24 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 18 24 18 24 24 17 8 11 11 11 12 16 12 16 16 6 14 23 14 23 23 5 16 20 16 20 20 18 21 21 20 21 21 19 24 27 27 26 27 27 106.5936 99.9628 109.1587 125.8176 126.0159 85.7157 166.6447 98.24 104.7754 103.8458 119.8513 106.3994 116.6129 112.6456 91.0436 109.6913 105.094 106.4618 108.4655 127.276 85.1363 121.9983 117.9093 106.4102 126.1207 109.8616 90.6243 104.4487 104.0207 93.1417 96.9967 93.0445 95.7661 103.7796 166.1819 104.1497 104.8337 105.4115 110.2998 101.0977 105.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 13 7 7 9 9 1 17 13 1 22 1 13 7 7 9 9 1 17 13 1 2 5 8 11 12 16 18 21 23 24 27 2 5 8 11 12 16 18 21 23 24 7 15 19 9 25 15 17 19 22 22 25 7 15 19 9 25 15 17 19 22 22 5 1 16 6 1 1 4 2 2 4 4 5 1 16 6 1 1 4 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5726 172.7174 172.0981 174.2347 169.989 167.619 173.1452 172.5922 171.7821 175.3316 183.4734 177.8617 187.6922 183.1003 185.1614 181.4405 179.1705 187.6237 179.4286 177.0276 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 D71 D72 D73 D74 D75 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 2 8 8 8 2 2 11 11 10 10 10 11 11 11 12 12 12 10 10 11 11 16 16 6 6 6 14 14 14 23 23 23 17 17 17 13 13 5 5 6 6 14 14 4 5 16 6 6 18 18 8 21 23 23 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 13 13 13 17 17 22 22 22 22 22 22 20 20 20 19 19 19 19 20 20 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 10 12 16 10 12 16 20 21 20 21 4 5 20 4 5 20 4 5 20 26 27 26 27 26 27 4 16 20 4 16 20 4 16 20 5 14 23 18 21 24 27 24 27 24 27 19 19 19 8 20 8 20 15 15 12 26 12 127.0408 -127.2663 -4.7112 100.9817 -91.5463 14.1467 -91.0965 2.2462 150.7025 -115.9549 17.5705 110.9132 73.7434 -34.3957 -156.4667 95.3942 -24.6977 -132.8367 148.7057 20.0391 -90.6193 -110.5774 120.7559 10.0976 102.435 -1.4191 -3.3363 -107.1904 -21.2862 -151.8362 114.7363 -144.9261 84.524 -8.9036 101.7741 -28.7758 -122.2034 -67.4588 -177.687 67.7999 -42.4284 164.9459 54.7176 142.2425 -94.368 10.1425 4.5738 127.9633 -127.5263 -130.3872 -6.9977 97.5127 35.489 160.5278 -72.3466 55.9292 -42.0867 -78.6156 30.2325 25.1871 134.0352 156.5297 -94.6222 170.6058 -63.4183 47.294 99.7624 6.4377 -4.3954 -97.7201 -38.5188 58.1791 -56.9404 -171.4998 51.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264859349 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:2.2524,-.6564,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.0571,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.8369,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1676;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; 0.000000 0.990660 0.000000 0.961975 1.561582 0.000000 5.605663 5.163533 6.539014 0.000000 4.096635 4.049782 5.051078 2.341775 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0.7856063 0.6546846 0.6007617 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.66D-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 2.28675483e+00 1.16033108e+00 1.26087111e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001628957 -0.002246027 0.000210044 0.000493290 0.000853868 -0.000015361 0.002827163 -0.000503853 0.000438227 -0.002781064 0.000648934 -0.000271042 -0.000943240 0.001884797 -0.000666668 -0.003131303 -0.000883610 0.002045422 0.002265848 0.001319972 -0.000403962 -0.000787829 -0.000248980 -0.001806230 0.001466138 -0.000454997 -0.001659231 -0.000963757 0.002620716 0.000584190 -0.002501383 0.000854532 0.002159352 -0.000449325 0.000378773 0.000374967 0.003208650 -0.001223948 -0.000078050 -0.002282466 -0.001951610 0.000115330 0.001327334 -0.000946235 -0.002426445 0.000989780 0.001255337 0.000938270 0.000578594 -0.000539920 -0.003095287 0.002507159 0.000859905 0.002514064 0.001219115 0.001793375 -0.002373391 -0.003330887 0.000392329 0.002225041 0.000813933 -0.002366508 -0.000323178 0.000069160 -0.001348353 0.002458714 -0.002049396 -0.000800585 -0.002276161 0.002417042 0.000814077 -0.002015792 -0.002048978 0.000173166 0.001404643 0.002316346 0.001156017 0.002290362 0.000399033 -0.001491172 -0.000347826 0.003330887 0.001647240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330766795659 -688.330768104515 -0.000001308857 -688.330768107921 -0.000000003405 -688.330768118046 -0.000000010125 -688.330768118717 -0.000000000671 -688.330768118732 -0.000000000015 -688.330768119 6 6.859663647469e+02 -2.852200403154e+03 8.654658979752e+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) PT10716.600S Fri Sep 30 15:23:34 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 -0.781462 0.426254 0.344056 0.353362 0.416506 0.360392 -0.769117 0.380971 -0.790626 0.343661 0.386415 0.455390 -0.761742 0.348595 -0.759435 0.419407 -0.735135 0.375752 -0.761751 0.363188 0.388896 -0.740032 0.377662 0.367980 -0.765588 0.316683 0.439718 -0.00000 -19.13119 -19.13039 -19.12960 -19.12696 -19.12282 -19.11342 -19.11333 -19.11281 -19.11209 -1.03006 -1.02069 -1.01961 -1.01495 -1.00646 -1.00453 -0.99930 -0.99426 -0.98798 -0.54702 -0.54097 -0.53856 -0.53759 -0.52880 -0.52508 -0.52171 -0.51958 -0.51898 -0.44691 -0.43259 -0.41946 -0.40752 -0.40021 -0.39132 -0.38651 -0.38214 -0.36572 -0.33340 -0.33000 -0.32778 -0.32499 -0.32378 -0.31821 -0.31656 -0.31414 -0.31073 0.00439 0.04348 0.04457 0.05296 0.07952 0.08258 0.09219 0.10134 0.10649 0.11921 0.12527 0.13442 0.13962 0.14168 0.14589 0.15135 0.15530 0.17074 0.17323 0.18969 0.19074 0.19799 0.20762 0.20853 0.21098 0.21976 0.22518 0.23961 0.24067 0.24895 0.25067 0.25385 0.26100 0.26403 0.26504 0.27071 0.27698 0.27903 0.28506 0.29235 0.29595 0.29784 0.30207 0.31001 0.33314 0.33856 0.37868 0.41179 0.43123 0.45591 0.45740 0.47632 0.49608 0.50851 0.51484 0.53183 0.53678 0.53949 0.55830 0.56549 0.57034 0.57459 0.58366 0.59547 0.60439 0.61824 0.62664 0.63803 0.66768 0.67031 0.67307 0.68443 0.92700 0.94813 0.95708 0.96876 0.97429 0.98571 0.99650 1.01204 1.02205 1.03404 1.03609 1.04548 1.05301 1.05550 1.05861 1.06323 1.07319 1.07341 1.08468 1.09060 1.10209 1.10860 1.11345 1.11861 1.11986 1.14809 1.15803 1.21072 1.23846 1.25881 1.27264 1.27608 1.28608 1.29555 1.31602 1.32062 1.33930 1.35096 1.36743 1.37684 1.38203 1.38908 1.40109 1.41693 1.42092 1.44568 1.44999 1.45949 1.48510 1.49706 1.52933 1.54222 1.55610 1.57244 1.58113 1.59128 1.60501 1.60966 1.62751 1.63590 1.68132 1.68604 1.70662 1.72158 1.73159 1.74880 1.76559 1.76807 1.79153 1.81048 1.83793 1.85133 2.02293 2.04219 2.04818 2.05872 2.06173 2.16010 2.22113 2.25388 2.27229 2.31563 2.32963 2.33809 2.36507 2.37829 2.39011 2.39552 2.42726 2.45889 2.54277 2.54567 2.56435 2.58877 2.60987 2.66679 2.67740 2.69660 2.70748 2.71441 2.73949 2.76130 2.76599 2.78032 2.79671 2.82658 2.85520 2.88689 3.06614 3.07330 3.08618 3.09191 3.10611 3.10811 3.11480 3.12279 3.12738 3.13838 3.14250 3.15301 3.15847 3.16817 3.17161 3.18413 3.19345 3.21350 3.29173 3.30988 3.31438 3.31900 3.33191 3.33928 3.35583 3.36611 3.40712 3.68327 3.68988 3.70997 3.71907 3.72217 3.73213 3.73831 3.74842 3.79460 3.90475 3.90848 3.91864 3.91969 3.92665 3.93642 3.94692 3.95641 3.96277 4.99716 5.00556 5.01942 5.02325 5.02427 5.03786 5.03870 5.04625 5.07232 5.35107 5.39208 5.41274 5.43624 5.43968 5.46081 5.48815 5.49828 5.56316 5.65496 5.66435 5.66609 5.67132 5.67204 5.68085 5.74108 5.75517 5.78515 49.87665 49.90305 49.91878 49.92241 49.92644 49.93317 49.93972 49.95077 49.97601 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 -0.780397 0.414024 0.355410 0.356426 0.407727 0.367612 -0.765723 0.372091 -0.766827 0.344323 0.390059 0.433201 -0.756519 0.355086 -0.747915 0.405277 -0.747842 0.379527 -0.769706 0.374756 0.385188 -0.750723 0.378018 0.377947 -0.756600 0.320276 0.425302 -0.00000 2.64133167e+00 1.21497454e+00 1.01414754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7136 3.0882 2.5777 7.8265 -76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927 -15.6705 1.3996 14.2710 11.0556 -10.2555 15.5927 88.6944 52.6848 57.0031 34.2733 12.8706 -31.4514 -4.2484 -22.7996 3.1313 -3.9847 -1295.2099 -827.0318 -531.1365 27.6547 -118.2346 107.2895 103.0981 -27.1213 99.4518 -368.9757 -305.5150 -186.3169 25.4488 -20.5586 26.4064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307681 6.896E-9 1.818E-5 16.8544784,-1.0017589,-15.8527195,-1.8054555,7.4917711,7.5636603 C01 [X(H18O9)] -1.8002523 1.2753324 2.1480014 0.000037419 0.000021904 0.000019437 -0.000016904 0.000002067 -0.000011052 -0.000000200 -0.000016205 -0.000004133 -0.000014115 -0.000006598 0.000006553 -0.000022146 -0.000005382 0.000004636 -0.000014511 -0.000006342 -0.000028395 0.000015175 0.000005687 0.000017266 0.000007534 -0.000019604 -0.000001514 -0.000047952 -0.000015206 -0.000042183 0.000027600 0.000015817 0.000026818 -0.000000711 0.000006743 0.000003785 0.000011724 0.000000819 0.000022627 -0.000016698 -0.000006995 -0.000012495 -0.000012972 0.000004564 0.000004826 0.000051327 0.000014917 -0.000032268 0.000004786 0.000014065 0.000009085 0.000029196 -0.000003420 0.000028164 -0.000023717 -0.000020699 -0.000030172 0.000008148 0.000027665 -0.000010871 -0.000035075 -0.000022638 0.000014419 -0.000002619 0.000020039 -0.000000686 -0.000014926 -0.000016901 0.000002268 0.000024872 -0.000001256 0.000012888 -0.000004878 0.000010574 0.000001039 0.000023974 -0.000004618 -0.000012827 -0.000009846 0.000001734 0.000009576 -0.000004483 -0.000000729 0.000003209 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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF82 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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; Optimization 9Agua-solo CONF82 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/CONF82/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 R31 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 9 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 15 13 15 13 17 8 11 19 10 11 12 16 25 14 23 16 20 18 21 20 21 23 24 27 26 27 0.9892 0.9648 1.8582 1.8207 1.7452 0.9649 0.984 1.7739 1.8549 0.9773 0.9816 0.9791 1.8439 0.9651 1.8278 0.9893 1.7617 1.7294 0.9648 1.8199 0.9854 1.8614 0.9777 1.8583 0.9771 0.9804 0.9794 0.9791 1.7369 0.9652 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 10 10 10 11 11 12 5 5 5 6 6 14 4 4 4 5 5 16 6 6 18 8 8 20 15 23 23 24 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 3 18 24 18 24 24 17 8 11 11 11 12 16 12 16 16 6 14 23 14 23 23 5 16 20 16 20 20 18 21 21 20 21 21 19 24 27 27 26 27 27 106.5936 99.9628 109.1587 125.8176 126.0159 85.7157 166.6447 98.24 104.7754 103.8458 119.8513 106.3994 116.6129 112.6456 91.0436 109.6913 105.094 106.4618 108.4655 127.276 85.1363 121.9983 117.9093 106.4102 126.1207 109.8616 90.6243 104.4487 104.0207 93.1417 96.9967 93.0445 95.7661 103.7796 166.1819 104.1497 104.8337 105.4115 110.2998 101.0977 105.2298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 13 7 7 9 9 1 17 13 1 22 1 13 7 7 9 9 1 17 13 1 22 2 5 8 11 12 16 18 21 23 24 27 2 5 8 11 12 16 18 21 23 24 27 7 15 19 9 25 15 17 19 22 22 25 7 15 19 9 25 15 17 19 22 22 25 5 1 16 6 1 1 4 2 2 4 4 5 1 16 6 1 1 4 2 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5726 172.7174 172.0981 174.2347 169.989 167.619 173.1452 172.5922 171.7821 175.3316 183.4734 177.8617 187.6922 183.1003 185.1614 181.4405 179.1705 187.6237 179.4286 177.0276 180.5917 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 D71 D72 D73 D74 D75 D76 3 3 18 18 24 24 2 2 3 3 24 24 2 2 3 3 18 18 2 2 2 8 8 8 2 2 11 11 10 10 10 11 11 11 12 12 12 10 10 11 11 16 16 6 6 6 14 14 14 23 23 23 17 17 17 13 13 5 5 6 6 14 14 4 5 16 6 6 18 18 8 21 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 17 17 17 17 19 19 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 13 13 13 17 17 22 22 22 22 22 22 20 20 20 19 19 19 19 20 20 25 25 25 25 8 11 8 11 8 11 6 21 6 21 6 21 23 27 23 27 23 27 10 12 16 10 12 16 20 21 20 21 4 5 20 4 5 20 4 5 20 26 27 26 27 26 27 4 16 20 4 16 20 4 16 20 5 14 23 18 21 24 27 24 27 24 27 19 19 19 8 20 8 20 15 15 12 26 12 26 127.0408 -127.2663 -4.7112 100.9817 -91.5463 14.1467 -91.0965 2.2462 150.7025 -115.9549 17.5705 110.9132 73.7434 -34.3957 -156.4667 95.3942 -24.6977 -132.8367 148.7057 20.0391 -90.6193 -110.5774 120.7559 10.0976 102.435 -1.4191 -3.3363 -107.1904 -21.2862 -151.8362 114.7363 -144.9261 84.524 -8.9036 101.7741 -28.7758 -122.2034 -67.4588 -177.687 67.7999 -42.4284 164.9459 54.7176 142.2425 -94.368 10.1425 4.5738 127.9633 -127.5263 -130.3872 -6.9977 97.5127 35.489 160.5278 -72.3466 55.9292 -42.0867 -78.6156 30.2325 25.1871 134.0352 156.5297 -94.6222 170.6058 -63.4183 47.294 99.7624 6.4377 -4.3954 -97.7201 -38.5188 58.1791 -56.9404 -171.4998 51.9911 -62.5683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00022 0.00067 0.00075 0.00080 0.00105 0.00117 0.00177 0.00187 0.00278 0.00290 0.00342 0.00372 0.00438 0.00448 0.00497 0.00532 0.00548 0.00576 0.00657 0.00716 0.00761 0.00815 0.00842 0.00917 0.00932 0.00965 0.00979 0.00998 0.01092 0.01122 0.01135 0.01198 0.01213 0.01281 0.01318 0.01329 0.01362 0.01383 0.01434 0.01472 0.01584 0.01638 0.01680 0.01700 0.01765 0.01981 0.02082 0.04107 0.04271 0.04310 0.04562 0.04655 0.04699 0.05068 0.05414 0.05534 0.32860 0.33921 0.36208 0.41520 0.42286 0.42917 0.43336 0.43972 0.44218 0.44841 0.45750 0.47110 0.47852 0.52710 0.52715 0.52791 0.52810 0.52856 Angle between quadratic step and forces= 64.18 degrees. 1 2 3 0.00162546 0.00000869 0.00000000 0.00001137 0.00000560 0.00000560 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 R31 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 A61 A62 A63 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 D71 D72 D73 D74 D75 D76 1.86923 1.82313 3.51154 3.44060 3.29800 1.82338 1.85948 3.35217 3.50523 1.84684 1.85491 1.85029 3.48447 1.82371 3.45399 1.86946 3.32914 3.26810 1.82316 3.43910 1.86207 3.51748 1.84749 3.51175 1.84651 1.85261 1.85080 1.85017 3.28232 1.82403 1.86994 1.86041 1.74468 1.90518 2.19593 2.19939 1.49602 2.90850 1.71461 1.82868 1.81245 2.09180 1.85702 2.03528 1.96604 1.58901 1.91448 1.83424 1.85811 1.89308 2.22139 1.48591 2.12927 2.05791 1.85721 2.20122 1.91745 1.58169 1.82297 1.81550 1.62563 1.69291 1.62393 1.67143 1.81130 2.90042 1.81776 1.82969 1.83978 1.92509 1.76449 1.83661 2.98655 2.95960 3.01449 3.00368 3.04097 2.96687 2.92550 3.02195 3.01230 2.99816 3.06011 3.20221 3.10427 3.27585 3.19570 3.23168 3.16673 3.12712 3.27465 3.13162 3.08971 3.15192 2.21728 -2.22122 -0.08223 1.76246 -1.59778 0.24691 -1.58993 0.03920 2.63025 -2.02379 0.30666 1.93580 1.28706 -0.60032 -2.73086 1.66494 -0.43106 -2.31844 2.59540 0.34975 -1.58160 -1.92994 2.10759 0.17624 1.78783 -0.02477 -0.05823 -1.87083 -0.37151 -2.65004 2.00253 -2.52944 1.47522 -0.15540 1.77629 -0.50223 -2.13285 -1.17738 -3.10122 1.18333 -0.74051 2.87885 0.95500 2.48260 -1.64703 0.17702 0.07983 2.23338 -2.22575 -2.27569 -0.12213 1.70192 0.61940 2.80174 -1.26269 0.97615 -0.73455 -1.37210 0.52766 0.43960 2.33936 2.73196 -1.65147 2.97763 -1.10686 0.82544 1.74118 0.11236 -0.07672 -1.70554 -0.67228 1.01542 -0.99380 -2.99324 0.90742 -1.09202 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00204 0.00014 -0.00057 0.00003 -0.00004 0.00129 0.00202 -0.00008 0.00001 0.00010 0.00024 0.00003 -0.00003 0.00007 -0.00016 -0.00052 0.00002 0.00187 -0.00007 -0.00215 -0.00011 0.00236 0.00011 -0.00012 -0.00008 -0.00001 0.00032 -0.00001 -0.00005 0.00018 -0.00035 -0.00024 -0.00120 0.00190 -0.00081 -0.00079 -0.00015 0.00092 -0.00009 -0.00610 -0.00033 0.00907 -0.00361 -0.00012 0.00184 -0.00003 -0.00013 0.00018 0.00194 -0.00048 -0.00147 -0.00342 0.00000 0.00135 0.00068 0.00014 0.00169 0.00020 -0.00019 -0.00020 0.00060 -0.00045 -0.00006 -0.00002 -0.00001 -0.00008 -0.00126 0.00095 0.00122 0.00024 0.00014 0.00034 -0.00022 0.00097 0.00136 -0.00226 0.00087 -0.00009 0.00075 -0.00018 -0.00042 -0.00040 -0.00091 -0.00060 0.00033 0.00040 -0.00070 -0.00097 0.00082 -0.00031 0.00009 -0.00002 -0.00290 -0.00286 -0.00141 -0.00137 -0.00050 -0.00046 0.00103 0.00082 0.00210 0.00189 0.00078 0.00058 -0.00107 -0.00062 0.00094 0.00138 -0.00047 -0.00003 -0.00995 0.00077 -0.00084 -0.00976 0.00096 -0.00065 0.00021 0.00024 -0.00077 -0.00074 -0.00835 -0.00448 -0.00483 -0.00391 -0.00005 -0.00040 0.00003 0.00389 0.00354 0.01229 0.01090 0.00053 -0.00086 0.00018 -0.00121 -0.00059 -0.00232 -0.00050 -0.00270 -0.00443 -0.00261 -0.00106 -0.00279 -0.00097 0.00463 0.00607 0.00457 -0.00491 -0.00467 0.00089 -0.00040 0.00079 -0.00049 0.00237 0.00109 -0.00249 -0.00625 -0.00532 0.00045 -0.00005 0.00030 -0.00021 0.00739 0.00708 0.00191 0.00029 0.00139 -0.00023 0.00004 -0.00001 0.00204 0.00014 -0.00057 0.00003 -0.00004 0.00129 0.00202 -0.00008 0.00001 0.00010 0.00024 0.00003 -0.00003 0.00007 -0.00016 -0.00052 0.00002 0.00187 -0.00007 -0.00215 -0.00011 0.00236 0.00011 -0.00012 -0.00008 -0.00001 0.00032 -0.00001 -0.00005 0.00018 -0.00035 -0.00024 -0.00120 0.00190 -0.00081 -0.00079 -0.00015 0.00092 -0.00009 -0.00611 -0.00039 0.00907 -0.00362 -0.00012 0.00183 -0.00003 -0.00013 0.00018 0.00194 -0.00048 -0.00147 -0.00342 0.00000 0.00135 0.00068 0.00014 0.00169 0.00020 -0.00019 -0.00020 0.00060 -0.00045 -0.00006 -0.00002 -0.00001 -0.00008 -0.00126 0.00095 0.00122 0.00024 0.00014 0.00034 -0.00023 0.00097 0.00137 -0.00226 0.00087 -0.00009 0.00075 -0.00018 -0.00042 -0.00039 -0.00091 -0.00061 0.00033 0.00040 -0.00070 -0.00097 0.00082 -0.00031 0.00009 -0.00002 -0.00290 -0.00286 -0.00141 -0.00137 -0.00050 -0.00046 0.00103 0.00082 0.00210 0.00189 0.00078 0.00058 -0.00107 -0.00062 0.00094 0.00138 -0.00047 -0.00003 -0.00994 0.00076 -0.00084 -0.00974 0.00095 -0.00065 0.00021 0.00024 -0.00078 -0.00074 -0.00836 -0.00449 -0.00484 -0.00391 -0.00005 -0.00040 0.00004 0.00390 0.00355 0.01229 0.01090 0.00054 -0.00086 0.00018 -0.00121 -0.00059 -0.00231 -0.00050 -0.00270 -0.00443 -0.00261 -0.00106 -0.00279 -0.00097 0.00463 0.00607 0.00457 -0.00491 -0.00467 0.00089 -0.00040 0.00079 -0.00049 0.00237 0.00108 -0.00249 -0.00625 -0.00532 0.00046 -0.00005 0.00030 -0.00021 0.00740 0.00708 0.00190 0.00029 0.00139 -0.00023 1.86927 1.82311 3.51357 3.44074 3.29743 1.82341 1.85944 3.35346 3.50725 1.84676 1.85492 1.85040 3.48471 1.82374 3.45397 1.86953 3.32897 3.26758 1.82318 3.44096 1.86200 3.51533 1.84738 3.51411 1.84662 1.85248 1.85072 1.85016 3.28264 1.82401 1.86989 1.86059 1.74433 1.90494 2.19473 2.20129 1.49521 2.90770 1.71446 1.82960 1.81236 2.08569 1.85663 2.04435 1.96242 1.58889 1.91630 1.83420 1.85798 1.89326 2.22332 1.48543 2.12780 2.05449 1.85721 2.20257 1.91813 1.58183 1.82466 1.81571 1.62544 1.69271 1.62453 1.67098 1.81123 2.90040 1.81775 1.82961 1.83852 1.92604 1.76571 1.83684 2.98668 2.95994 3.01426 3.00465 3.04234 2.96460 2.92637 3.02186 3.01306 2.99799 3.05969 3.20182 3.10336 3.27524 3.19603 3.23207 3.16603 3.12614 3.27547 3.13131 3.08981 3.15190 2.21438 -2.22408 -0.08363 1.76110 -1.59828 0.24645 -1.58891 0.04003 2.63235 -2.02190 0.30744 1.93638 1.28600 -0.60094 -2.72992 1.66633 -0.43153 -2.31846 2.58547 0.35051 -1.58245 -1.93968 2.10854 0.17558 1.78803 -0.02452 -0.05901 -1.87156 -0.37987 -2.65453 1.99768 -2.53335 1.47517 -0.15579 1.77633 -0.49833 -2.12930 -1.16509 -3.09032 1.18387 -0.74137 2.87903 0.95379 2.48201 -1.64935 0.17652 0.07713 2.22896 -2.22837 -2.27675 -0.12492 1.70094 0.62403 2.80781 -1.25812 0.97124 -0.73923 -1.37121 0.52726 0.44039 2.33886 2.73433 -1.65039 2.97514 -1.11311 0.82011 1.74164 0.11231 -0.07642 -1.70574 -0.66488 1.02249 -0.99189 -2.99294 0.90880 -1.09225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.011663 0.001625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.610025e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.4536631068 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) -0.0261394150 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989156 0.000000 0.964759 1.566604 0.000000 5.776742 5.294848 6.705411 0.000000 4.275211 4.180379 5.237501 2.383283 0.000000 3.125430 3.386930 3.952122 4.364955 2.315045 0.000000 2.725646 1.745226 3.216876 4.576285 4.310034 4.170596 0.000000 2.980401 2.121400 3.594342 4.088461 3.856379 3.651356 0.981575 0.000000 4.292194 3.618462 5.007198 3.236888 3.650288 4.901352 2.799952 3.109459 0.000000 5.163050 4.436032 5.815562 3.608045 4.458316 5.836292 3.412570 3.766982 0.965067 0.000000 3.110442 2.208192 3.714034 4.008583 3.955838 4.319854 0.979133 1.543434 1.827775 2.455221 0.000000 4.184134 3.687887 4.878548 3.717911 3.689828 4.935594 3.310574 3.716400 0.989273 1.564963 2.389942 0.000000 4.094443 4.230572 5.021761 3.355858 0.983995 1.854888 4.732749 4.324741 4.319691 5.187247 4.480790 4.198821 0.000000 5.009145 5.189147 5.916782 3.635623 1.561113 2.557167 5.671906 5.233634 5.040466 5.847399 5.380108 4.881181 0.964775 0.000000 4.816656 4.348132 5.746181 0.964891 1.773894 3.557216 3.745968 3.258263 2.737244 3.325343 3.236519 3.202279 2.746996 3.250748 0.000000 4.552124 3.989982 5.438418 1.561783 2.303337 3.968390 3.262495 3.015867 1.761703 2.357575 2.561573 2.292759 3.192792 3.803882 0.985365 0.000000 2.820875 3.096595 3.517518 4.968968 3.159136 0.977305 3.960061 3.417206 5.250586 6.177056 4.327933 5.364421 2.814831 3.529842 4.116882 4.465388 0.000000 1.858225 2.251096 2.545978 5.221695 3.440330 1.540743 3.416138 3.088727 4.882883 5.818459 3.828140 4.924339 3.121156 3.953953 4.295799 4.429113 0.977651 0.000000 3.950826 3.416130 4.685395 3.526841 3.291911 3.007442 2.814700 1.843903 4.131424 4.808479 3.133321 4.749739 3.781842 4.524727 2.819896 3.162679 2.828771 3.071918 0.000000 4.200891 3.664238 5.040137 2.552092 2.585218 2.999623 2.990619 2.132170 3.555799 4.217909 2.993420 4.175423 3.260810 3.951067 1.861370 2.313205 3.134381 3.396698 0.977132 0.000000 3.405719 3.096853 4.154640 3.926413 3.037574 2.146537 3.038567 2.173546 4.451096 5.248472 3.421508 4.896171 3.280756 4.047338 3.125222 3.507372 1.858338 2.202690 0.980357 1.540202 0.000000 2.792382 3.229471 3.481786 5.112476 3.222720 3.170256 4.359361 4.528012 4.033053 4.915091 4.080333 3.435639 2.793942 3.434791 4.332553 4.093779 3.674271 3.174433 5.059438 4.767771 4.522298 0.000000 3.097179 3.435374 3.928048 4.406131 2.326937 2.485998 4.371352 4.334461 3.964698 4.876541 4.082647 3.511284 1.819891 2.470537 3.655352 3.607058 3.181371 2.926110 4.527673 4.152447 3.978367 0.979399 0.000000 1.820685 2.339959 2.512241 5.275421 3.464258 2.939445 3.679257 3.895493 3.958018 4.870346 3.578391 3.506770 3.112032 3.906784 4.397700 4.128170 3.196858 2.502479 4.594561 4.471434 4.031305 0.979067 1.544867 0.000000 4.376432 4.245141 4.982258 4.844197 4.153451 5.230410 4.515028 4.969772 2.712949 3.191328 3.756017 1.729406 4.319859 4.869851 4.330975 3.617080 5.759267 5.246706 5.930854 5.388233 5.828046 2.724333 3.100131 3.126621 0.000000 4.503324 4.391250 4.943846 5.708754 5.022196 5.861724 4.735682 5.342352 3.201606 3.564978 4.036074 2.254057 5.140726 5.732284 5.161828 4.387629 6.289121 5.660272 6.516116 6.065027 6.406979 3.154239 3.742201 3.413524 0.965233 0.000000 3.659409 3.699791 4.302735 4.817826 3.656646 4.430912 4.293701 4.669847 3.020348 3.715906 3.683838 2.151465 3.642927 4.237648 4.180308 3.615114 4.959166 4.436343 5.519287 5.050508 5.268985 1.736929 2.201631 2.208924 0.989529 1.553271 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:-.4906,-1.6438,-1.7853;-.3978,-.6863,-2.0155;-.5335,-2.125,-2.6204;-.0151,2.5541,2.1545;-.3988,.2034,2.0691;-1.8683,-1.2219,.9882;-.3402,1.0523,-2.1561;-1.099,1.266,-1.5713;1.754,1.7569,-.4363;2.3159,2.5243,-.5993;.4423,1.3195,-1.6317;2.3625,1.0007,-.2449;-.5536,-.7578,2.2116;-.57,-.8934,3.1667;-.1811,1.8682,1.4965;.5687,1.9074,.8583;-2.4551,-1.3143,.2121;-1.8468,-1.5401,-.5192;-2.3634,1.4757,-.2457;-1.6958,1.7193,.4249;-2.5075,.5178,-.0946;1.1206,-2.1278,.4434;.5695,-1.6899,1.1244;.6035,-2.0298,-.3822;3.2364,-.4345,.164;3.7558,-.7369,-.5913;2.4988,-1.0884,.2508; 0.7856063 0.6546846 0.6007617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.66D-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 -688.330768118731 -688.330768119 1 6.859663687963e+02 -2.852200439001e+03 8.654659297728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.14D+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= 1.26D+00 1.55D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.52D-02 1.13D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.74D-05 8.32D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.13D-08 2.96D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 1.01D-10 7.91D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 7.23D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.535 0.926 100.516 -1.224 0.612 98.348 91.523 1.389 92.786 -1.253 1.526 92.421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4316.700S Fri Sep 30 15:32:37 2022 -19.13119 -19.13039 -19.12960 -19.12696 -19.12282 -19.11342 -19.11333 -19.11281 -19.11209 -1.03006 -1.02069 -1.01961 -1.01495 -1.00646 -1.00453 -0.99930 -0.99426 -0.98798 -0.54702 -0.54097 -0.53856 -0.53759 -0.52880 -0.52508 -0.52171 -0.51958 -0.51898 -0.44691 -0.43259 -0.41946 -0.40752 -0.40021 -0.39132 -0.38651 -0.38214 -0.36572 -0.33340 -0.33000 -0.32778 -0.32499 -0.32378 -0.31821 -0.31656 -0.31414 -0.31073 0.00439 0.04348 0.04457 0.05296 0.07952 0.08258 0.09219 0.10134 0.10649 0.11921 0.12527 0.13442 0.13962 0.14168 0.14589 0.15135 0.15530 0.17074 0.17323 0.18969 0.19074 0.19799 0.20762 0.20853 0.21098 0.21976 0.22518 0.23961 0.24067 0.24895 0.25067 0.25385 0.26100 0.26403 0.26504 0.27071 0.27698 0.27903 0.28506 0.29235 0.29595 0.29784 0.30207 0.31001 0.33314 0.33856 0.37868 0.41179 0.43123 0.45591 0.45740 0.47632 0.49608 0.50851 0.51484 0.53183 0.53678 0.53949 0.55830 0.56549 0.57034 0.57459 0.58366 0.59547 0.60439 0.61824 0.62664 0.63803 0.66768 0.67031 0.67307 0.68443 0.92700 0.94813 0.95708 0.96876 0.97429 0.98571 0.99650 1.01204 1.02205 1.03404 1.03609 1.04548 1.05301 1.05550 1.05861 1.06323 1.07319 1.07341 1.08468 1.09060 1.10209 1.10860 1.11345 1.11861 1.11986 1.14809 1.15803 1.21072 1.23846 1.25881 1.27264 1.27608 1.28608 1.29555 1.31602 1.32062 1.33930 1.35096 1.36743 1.37684 1.38203 1.38908 1.40109 1.41693 1.42092 1.44568 1.44999 1.45949 1.48510 1.49706 1.52933 1.54222 1.55610 1.57244 1.58113 1.59128 1.60501 1.60966 1.62751 1.63590 1.68132 1.68604 1.70662 1.72158 1.73159 1.74880 1.76559 1.76807 1.79153 1.81048 1.83793 1.85133 2.02293 2.04219 2.04818 2.05872 2.06173 2.16010 2.22113 2.25388 2.27229 2.31563 2.32963 2.33809 2.36507 2.37829 2.39011 2.39552 2.42726 2.45889 2.54277 2.54567 2.56435 2.58877 2.60987 2.66679 2.67740 2.69660 2.70748 2.71441 2.73949 2.76130 2.76599 2.78032 2.79671 2.82658 2.85520 2.88689 3.06614 3.07330 3.08618 3.09191 3.10611 3.10811 3.11480 3.12279 3.12738 3.13838 3.14250 3.15301 3.15847 3.16817 3.17161 3.18413 3.19345 3.21350 3.29173 3.30988 3.31438 3.31900 3.33191 3.33928 3.35583 3.36611 3.40712 3.68327 3.68988 3.70997 3.71907 3.72217 3.73213 3.73831 3.74842 3.79460 3.90475 3.90848 3.91864 3.91969 3.92665 3.93642 3.94692 3.95641 3.96277 4.99716 5.00556 5.01942 5.02325 5.02427 5.03786 5.03870 5.04625 5.07232 5.35107 5.39208 5.41274 5.43624 5.43968 5.46081 5.48815 5.49828 5.56316 5.65496 5.66435 5.66609 5.67132 5.67204 5.68085 5.74108 5.75517 5.78515 49.87665 49.90305 49.91878 49.92241 49.92644 49.93317 49.93972 49.95077 49.97601 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 -0.780397 0.414024 0.355410 0.356426 0.407727 0.367612 -0.765722 0.372091 -0.766828 0.344324 0.390059 0.433201 -0.756519 0.355086 -0.747915 0.405277 -0.747842 0.379527 -0.769706 0.374756 0.385188 -0.750723 0.378018 0.377947 -0.756600 0.320276 0.425302 -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 -0.010963 -0.003572 0.010697 0.006294 0.013788 -0.000702 -0.009762 0.005242 -0.011022 -0.00000 2.64133167e+00 1.21497479e+00 1.01414758e+00 9.95351278e+01 9.26100266e-01 1.00515566e+02 -1.22433880e+00 6.12401690e-01 9.83483664e+01 -9.5699 -0.0008 0.0005 0.0015 9.0192 14.0078 49.6923 50.8122 55.1757 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 49.5112 50.6729 55.0922 63.4847 64.2672 70.5247 80.4800 105.7769 158.3837 172.2940 172.8694 175.3936 185.0959 191.6379 204.7978 206.4233 209.1878 218.1197 227.7752 230.5348 245.1338 253.1775 256.8383 271.4361 278.9309 298.9958 427.2728 440.3631 457.8603 485.9296 495.9639 502.2471 520.8532 547.5743 559.4909 589.7003 624.9590 660.0467 680.2502 693.8861 709.2209 718.2590 728.3641 753.3149 780.1586 818.5137 829.6386 890.4046 1604.8185 1608.6159 1610.0743 1622.2274 1633.0482 1639.7218 1651.7821 1653.6873 1663.0469 3254.0525 3291.4663 3320.8127 3375.4639 3421.7369 3448.9002 3490.0371 3506.7119 3526.6030 3528.6100 3550.8244 3571.7982 3579.4080 3829.3387 3831.2021 3833.9903 3834.8996 3837.1059 6.0276 6.6871 5.9788 7.0499 6.7599 6.7419 6.4643 7.2368 1.8440 2.4958 2.5740 2.9997 4.0969 5.4101 4.1527 5.3623 3.3217 2.1380 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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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; Gaussian 16 30-Sep-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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; 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 CONF82 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 45 612.4536631068 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) -0.0261394150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989156 0.000000 0.964759 1.566604 0.000000 5.776742 5.294848 6.705411 0.000000 4.275211 4.180379 5.237501 2.383283 0.000000 3.125430 3.386930 3.952122 4.364955 2.315045 0.000000 2.725646 1.745226 3.216876 4.576285 4.310034 4.170596 0.000000 2.980401 2.121400 3.594342 4.088461 3.856379 3.651356 0.981575 0.000000 4.292194 3.618462 5.007198 3.236888 3.650288 4.901352 2.799952 3.109459 0.000000 5.163050 4.436032 5.815562 3.608045 4.458316 5.836292 3.412570 3.766982 0.965067 0.000000 3.110442 2.208192 3.714034 4.008583 3.955838 4.319854 0.979133 1.543434 1.827775 2.455221 0.000000 4.184134 3.687887 4.878548 3.717911 3.689828 4.935594 3.310574 3.716400 0.989273 1.564963 2.389942 0.000000 4.094443 4.230572 5.021761 3.355858 0.983995 1.854888 4.732749 4.324741 4.319691 5.187247 4.480790 4.198821 0.000000 5.009145 5.189147 5.916782 3.635623 1.561113 2.557167 5.671906 5.233634 5.040466 5.847399 5.380108 4.881181 0.964775 0.000000 4.816656 4.348132 5.746181 0.964891 1.773894 3.557216 3.745968 3.258263 2.737244 3.325343 3.236519 3.202279 2.746996 3.250748 0.000000 4.552124 3.989982 5.438418 1.561783 2.303337 3.968390 3.262495 3.015867 1.761703 2.357575 2.561573 2.292759 3.192792 3.803882 0.985365 0.000000 2.820875 3.096595 3.517518 4.968968 3.159136 0.977305 3.960061 3.417206 5.250586 6.177056 4.327933 5.364421 2.814831 3.529842 4.116882 4.465388 0.000000 1.858225 2.251096 2.545978 5.221695 3.440330 1.540743 3.416138 3.088727 4.882883 5.818459 3.828140 4.924339 3.121156 3.953953 4.295799 4.429113 0.977651 0.000000 3.950826 3.416130 4.685395 3.526841 3.291911 3.007442 2.814700 1.843903 4.131424 4.808479 3.133321 4.749739 3.781842 4.524727 2.819896 3.162679 2.828771 3.071918 0.000000 4.200891 3.664238 5.040137 2.552092 2.585218 2.999623 2.990619 2.132170 3.555799 4.217909 2.993420 4.175423 3.260810 3.951067 1.861370 2.313205 3.134381 3.396698 0.977132 0.000000 3.405719 3.096853 4.154640 3.926413 3.037574 2.146537 3.038567 2.173546 4.451096 5.248472 3.421508 4.896171 3.280756 4.047338 3.125222 3.507372 1.858338 2.202690 0.980357 1.540202 0.000000 2.792382 3.229471 3.481786 5.112476 3.222720 3.170256 4.359361 4.528012 4.033053 4.915091 4.080333 3.435639 2.793942 3.434791 4.332553 4.093779 3.674271 3.174433 5.059438 4.767771 4.522298 0.000000 3.097179 3.435374 3.928048 4.406131 2.326937 2.485998 4.371352 4.334461 3.964698 4.876541 4.082647 3.511284 1.819891 2.470537 3.655352 3.607058 3.181371 2.926110 4.527673 4.152447 3.978367 0.979399 0.000000 1.820685 2.339959 2.512241 5.275421 3.464258 2.939445 3.679257 3.895493 3.958018 4.870346 3.578391 3.506770 3.112032 3.906784 4.397700 4.128170 3.196858 2.502479 4.594561 4.471434 4.031305 0.979067 1.544867 0.000000 4.376432 4.245141 4.982258 4.844197 4.153451 5.230410 4.515028 4.969772 2.712949 3.191328 3.756017 1.729406 4.319859 4.869851 4.330975 3.617080 5.759267 5.246706 5.930854 5.388233 5.828046 2.724333 3.100131 3.126621 0.000000 4.503324 4.391250 4.943846 5.708754 5.022196 5.861724 4.735682 5.342352 3.201606 3.564978 4.036074 2.254057 5.140726 5.732284 5.161828 4.387629 6.289121 5.660272 6.516116 6.065027 6.406979 3.154239 3.742201 3.413524 0.965233 0.000000 3.659409 3.699791 4.302735 4.817826 3.656646 4.430912 4.293701 4.669847 3.020348 3.715906 3.683838 2.151465 3.642927 4.237648 4.180308 3.615114 4.959166 4.436343 5.519287 5.050508 5.268985 1.736929 2.201631 2.208924 0.989529 1.553271 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:-.4906,-1.6438,-1.7853;-.3978,-.6863,-2.0155;-.5335,-2.125,-2.6204;-.0151,2.5541,2.1545;-.3988,.2034,2.0691;-1.8683,-1.2219,.9882;-.3402,1.0523,-2.1561;-1.099,1.266,-1.5713;1.754,1.7569,-.4363;2.3159,2.5243,-.5993;.4423,1.3195,-1.6317;2.3625,1.0007,-.2449;-.5536,-.7578,2.2116;-.57,-.8934,3.1667;-.1811,1.8682,1.4965;.5687,1.9074,.8583;-2.4551,-1.3143,.2121;-1.8468,-1.5401,-.5192;-2.3634,1.4757,-.2457;-1.6958,1.7193,.4249;-2.5075,.5178,-.0946;1.1206,-2.1278,.4434;.5695,-1.6899,1.1244;.6035,-2.0298,-.3822;3.2364,-.4345,.164;3.7558,-.7369,-.5913;2.4988,-1.0884,.2508; 0.7856063 0.6546846 0.6007617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.66D-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 -688.330768118742 -688.330768119 1 6.859663629238e+02 -2.852200437487e+03 8.654659341320e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT78.600S Fri Sep 30 15:32:47 2022 -19.13119 -19.13039 -19.12960 -19.12696 -19.12282 -19.11342 -19.11333 -19.11281 -19.11209 -1.03006 -1.02069 -1.01961 -1.01495 -1.00646 -1.00453 -0.99930 -0.99426 -0.98798 -0.54702 -0.54097 -0.53856 -0.53759 -0.52880 -0.52508 -0.52171 -0.51958 -0.51898 -0.44691 -0.43259 -0.41946 -0.40752 -0.40021 -0.39132 -0.38651 -0.38214 -0.36572 -0.33340 -0.33000 -0.32778 -0.32499 -0.32378 -0.31821 -0.31656 -0.31414 -0.31073 0.00439 0.04348 0.04457 0.05296 0.07952 0.08258 0.09219 0.10134 0.10649 0.11921 0.12527 0.13442 0.13962 0.14168 0.14589 0.15135 0.15530 0.17074 0.17323 0.18969 0.19074 0.19799 0.20762 0.20853 0.21098 0.21976 0.22518 0.23961 0.24067 0.24895 0.25067 0.25385 0.26100 0.26403 0.26504 0.27071 0.27698 0.27903 0.28506 0.29235 0.29595 0.29784 0.30207 0.31001 0.33314 0.33856 0.37868 0.41179 0.43123 0.45591 0.45740 0.47632 0.49608 0.50851 0.51484 0.53183 0.53678 0.53949 0.55830 0.56549 0.57034 0.57459 0.58366 0.59547 0.60439 0.61824 0.62664 0.63803 0.66768 0.67031 0.67307 0.68443 0.92700 0.94813 0.95708 0.96876 0.97429 0.98571 0.99650 1.01204 1.02205 1.03404 1.03609 1.04548 1.05301 1.05550 1.05861 1.06323 1.07319 1.07341 1.08468 1.09060 1.10209 1.10860 1.11345 1.11861 1.11986 1.14809 1.15803 1.21072 1.23846 1.25881 1.27264 1.27608 1.28608 1.29555 1.31602 1.32062 1.33930 1.35096 1.36743 1.37684 1.38203 1.38908 1.40109 1.41693 1.42092 1.44568 1.44999 1.45949 1.48510 1.49706 1.52933 1.54222 1.55610 1.57244 1.58113 1.59128 1.60501 1.60966 1.62751 1.63590 1.68132 1.68604 1.70662 1.72158 1.73159 1.74880 1.76559 1.76807 1.79153 1.81048 1.83793 1.85133 2.02293 2.04219 2.04818 2.05872 2.06173 2.16010 2.22113 2.25388 2.27229 2.31563 2.32963 2.33809 2.36507 2.37829 2.39011 2.39552 2.42726 2.45889 2.54277 2.54567 2.56435 2.58877 2.60987 2.66679 2.67740 2.69660 2.70748 2.71441 2.73949 2.76130 2.76599 2.78032 2.79671 2.82658 2.85520 2.88689 3.06614 3.07330 3.08618 3.09191 3.10611 3.10811 3.11480 3.12279 3.12738 3.13838 3.14250 3.15301 3.15847 3.16817 3.17161 3.18413 3.19345 3.21350 3.29173 3.30988 3.31438 3.31900 3.33191 3.33928 3.35583 3.36611 3.40712 3.68327 3.68988 3.70997 3.71907 3.72217 3.73213 3.73831 3.74842 3.79460 3.90475 3.90848 3.91864 3.91969 3.92665 3.93642 3.94692 3.95641 3.96277 4.99716 5.00556 5.01942 5.02326 5.02427 5.03786 5.03870 5.04625 5.07232 5.35107 5.39208 5.41274 5.43624 5.43968 5.46081 5.48815 5.49828 5.56316 5.65496 5.66435 5.66609 5.67132 5.67204 5.68085 5.74108 5.75517 5.78515 49.87665 49.90305 49.91878 49.92241 49.92644 49.93317 49.93972 49.95077 49.97601 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 -0.780397 0.414024 0.355410 0.356426 0.407727 0.367612 -0.765723 0.372091 -0.766827 0.344323 0.390059 0.433200 -0.756519 0.355086 -0.747915 0.405277 -0.747842 0.379527 -0.769706 0.374756 0.385188 -0.750724 0.378018 0.377947 -0.756600 0.320276 0.425302 0.00000 6.7136 3.0882 2.5777 7.8265 -76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927 -15.6705 1.3996 14.2710 11.0556 -10.2555 15.5927 88.6944 52.6848 57.0031 34.2733 12.8706 -31.4514 -4.2484 -22.7996 3.1313 -3.9847 -1295.2099 -827.0319 -531.1366 27.6547 -118.2346 107.2895 103.0981 -27.1213 99.4518 -368.9757 -305.5150 -186.3169 25.4488 -20.5586 26.4064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307681 RMSD=1.507e-09 Dipole=-1.8002524,1.2753323,2.1480013 Quadrupole=16.854478,-1.0017586,-15.8527194,-1.8054563,7.491771,7.5636605 PG=C01 [X(H18O9)] 0 2.3900561534 -0.641900506 -0.0019280183 0 2.1332260747 0.2876333287 -0.2220056346 0 3.3506066049 -0.6484350465 0.0878454414 0 -3.0755806208 1.0612092559 -0.7745748523 0 -1.8554346326 -0.9512734518 -0.3988181237 0 -0.0526109561 -2.0305962599 -1.3705811921 0 1.4387867487 1.8094442105 -0.7196610352 0 0.9271210899 1.4847727266 -1.4918507224 0 -0.6693723009 2.1641090799 1.088545825 0 -0.9580551531 3.0392402834 1.3751857166 0 0.7526816832 2.0022832394 -0.0482640794 0 -0.5645321705 1.6218575842 1.9092976455 0 -1.5120228697 -1.8593704467 -0.2385874543 0 -2.2824170565 -2.4378216683 -0.1868434367 0 -2.1584373782 0.7644117337 -0.7324530339 0 -1.7167053376 1.3212689616 -0.0500107891 0 0.746583664 -1.9009545355 -1.9179442651 0 1.4118511354 -1.5588955945 -1.2884874477 0 -0.1645166058 0.65309179 -2.7233582957 0 -0.9524432237 0.722772978 -2.1496834623 0 0.1683665289 -0.2532938561 -2.5537907119 0 0.4536562366 -1.6548785602 1.7363551013 0 -0.2739086247 -1.7808140588 1.0929170289 0 1.1983957473 -1.3239101812 1.1937733737 0 -0.3684632092 0.4895973431 3.2017327165 0 0.3651799319 0.754279243 3.7704039062 0 -0.0429997561 -0.3054643694 2.7106947098 Gaussian 16 30-Sep-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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; 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 CONF82 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 45 612.4536631068 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) -0.0261394150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989156 0.000000 0.964759 1.566604 0.000000 5.776742 5.294848 6.705411 0.000000 4.275211 4.180379 5.237501 2.383283 0.000000 3.125430 3.386930 3.952122 4.364955 2.315045 0.000000 2.725646 1.745226 3.216876 4.576285 4.310034 4.170596 0.000000 2.980401 2.121400 3.594342 4.088461 3.856379 3.651356 0.981575 0.000000 4.292194 3.618462 5.007198 3.236888 3.650288 4.901352 2.799952 3.109459 0.000000 5.163050 4.436032 5.815562 3.608045 4.458316 5.836292 3.412570 3.766982 0.965067 0.000000 3.110442 2.208192 3.714034 4.008583 3.955838 4.319854 0.979133 1.543434 1.827775 2.455221 0.000000 4.184134 3.687887 4.878548 3.717911 3.689828 4.935594 3.310574 3.716400 0.989273 1.564963 2.389942 0.000000 4.094443 4.230572 5.021761 3.355858 0.983995 1.854888 4.732749 4.324741 4.319691 5.187247 4.480790 4.198821 0.000000 5.009145 5.189147 5.916782 3.635623 1.561113 2.557167 5.671906 5.233634 5.040466 5.847399 5.380108 4.881181 0.964775 0.000000 4.816656 4.348132 5.746181 0.964891 1.773894 3.557216 3.745968 3.258263 2.737244 3.325343 3.236519 3.202279 2.746996 3.250748 0.000000 4.552124 3.989982 5.438418 1.561783 2.303337 3.968390 3.262495 3.015867 1.761703 2.357575 2.561573 2.292759 3.192792 3.803882 0.985365 0.000000 2.820875 3.096595 3.517518 4.968968 3.159136 0.977305 3.960061 3.417206 5.250586 6.177056 4.327933 5.364421 2.814831 3.529842 4.116882 4.465388 0.000000 1.858225 2.251096 2.545978 5.221695 3.440330 1.540743 3.416138 3.088727 4.882883 5.818459 3.828140 4.924339 3.121156 3.953953 4.295799 4.429113 0.977651 0.000000 3.950826 3.416130 4.685395 3.526841 3.291911 3.007442 2.814700 1.843903 4.131424 4.808479 3.133321 4.749739 3.781842 4.524727 2.819896 3.162679 2.828771 3.071918 0.000000 4.200891 3.664238 5.040137 2.552092 2.585218 2.999623 2.990619 2.132170 3.555799 4.217909 2.993420 4.175423 3.260810 3.951067 1.861370 2.313205 3.134381 3.396698 0.977132 0.000000 3.405719 3.096853 4.154640 3.926413 3.037574 2.146537 3.038567 2.173546 4.451096 5.248472 3.421508 4.896171 3.280756 4.047338 3.125222 3.507372 1.858338 2.202690 0.980357 1.540202 0.000000 2.792382 3.229471 3.481786 5.112476 3.222720 3.170256 4.359361 4.528012 4.033053 4.915091 4.080333 3.435639 2.793942 3.434791 4.332553 4.093779 3.674271 3.174433 5.059438 4.767771 4.522298 0.000000 3.097179 3.435374 3.928048 4.406131 2.326937 2.485998 4.371352 4.334461 3.964698 4.876541 4.082647 3.511284 1.819891 2.470537 3.655352 3.607058 3.181371 2.926110 4.527673 4.152447 3.978367 0.979399 0.000000 1.820685 2.339959 2.512241 5.275421 3.464258 2.939445 3.679257 3.895493 3.958018 4.870346 3.578391 3.506770 3.112032 3.906784 4.397700 4.128170 3.196858 2.502479 4.594561 4.471434 4.031305 0.979067 1.544867 0.000000 4.376432 4.245141 4.982258 4.844197 4.153451 5.230410 4.515028 4.969772 2.712949 3.191328 3.756017 1.729406 4.319859 4.869851 4.330975 3.617080 5.759267 5.246706 5.930854 5.388233 5.828046 2.724333 3.100131 3.126621 0.000000 4.503324 4.391250 4.943846 5.708754 5.022196 5.861724 4.735682 5.342352 3.201606 3.564978 4.036074 2.254057 5.140726 5.732284 5.161828 4.387629 6.289121 5.660272 6.516116 6.065027 6.406979 3.154239 3.742201 3.413524 0.965233 0.000000 3.659409 3.699791 4.302735 4.817826 3.656646 4.430912 4.293701 4.669847 3.020348 3.715906 3.683838 2.151465 3.642927 4.237648 4.180308 3.615114 4.959166 4.436343 5.519287 5.050508 5.268985 1.736929 2.201631 2.208924 0.989529 1.553271 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:-.4906,-1.6438,-1.7853;-.3978,-.6863,-2.0155;-.5335,-2.125,-2.6204;-.0151,2.5541,2.1545;-.3988,.2034,2.0691;-1.8683,-1.2219,.9882;-.3402,1.0523,-2.1561;-1.099,1.266,-1.5713;1.754,1.7569,-.4363;2.3159,2.5243,-.5993;.4423,1.3195,-1.6317;2.3625,1.0007,-.2449;-.5536,-.7578,2.2116;-.57,-.8934,3.1667;-.1811,1.8682,1.4965;.5687,1.9074,.8583;-2.4551,-1.3143,.2121;-1.8468,-1.5401,-.5192;-2.3634,1.4757,-.2457;-1.6958,1.7193,.4249;-2.5075,.5178,-.0946;1.1206,-2.1278,.4434;.5695,-1.6899,1.1244;.6035,-2.0298,-.3822;3.2364,-.4345,.164;3.7558,-.7369,-.5913;2.4988,-1.0884,.2508; 0.7856063 0.6546846 0.6007617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.66D-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 -688.330768118742 -688.330768119 1 6.859663629238e+02 -2.852200437487e+03 8.654659341320e+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 7.7616 159.74 0.0143 0.000 44 46 -0.10758 45 46 0.67831 -688.045533206 2 Singlet-A 7.8182 158.58 0.0080 0.000 43 46 0.14871 44 46 0.66362 45 46 0.11836 3 Singlet-A 7.9064 156.82 0.0765 0.000 43 46 0.66313 44 46 -0.15426 4 Singlet-A 7.9325 156.30 0.0380 0.000 42 46 0.68717 5 Singlet-A 8.0271 154.46 0.0547 0.000 39 46 0.11581 40 46 0.46536 41 46 0.47394 6 Singlet-A 8.0427 154.16 0.0301 0.000 40 46 0.47168 41 46 -0.47157 41 47 -0.11175 7 Singlet-A 8.1229 152.63 0.0247 0.000 38 46 0.26711 39 46 0.60507 40 46 -0.11715 40 48 -0.10823 8 Singlet-A 8.1856 151.47 0.1052 0.000 37 46 -0.11210 38 46 0.61435 39 46 -0.24533 9 Singlet-A 8.2805 149.73 0.2240 0.000 37 46 0.66149 10 Singlet-A 8.8885 139.49 0.0087 0.000 44 47 -0.12167 45 47 0.55171 45 48 -0.34947 11 Singlet-A 8.9172 139.04 0.0064 0.000 41 47 0.13079 43 47 -0.16857 43 48 -0.13271 44 47 -0.26782 44 48 -0.20302 45 47 0.23731 45 48 0.45790 12 Singlet-A 8.9536 138.47 0.0214 0.000 41 46 0.10761 41 47 -0.15592 43 47 0.25899 43 48 0.10882 44 47 0.28596 44 48 0.20322 44 49 -0.12107 45 47 0.25967 45 48 0.34533 13 Singlet-A 8.9756 138.13 0.0130 0.000 44 47 -0.37060 44 48 0.51809 45 47 -0.11314 14 Singlet-A 9.0309 137.29 0.0506 0.000 36 46 -0.14403 41 47 -0.11945 41 48 -0.12033 43 47 0.42651 43 48 -0.16474 44 47 -0.28034 44 48 -0.22573 45 49 0.17867 15 Singlet-A 9.0524 136.96 0.0171 0.000 40 48 0.10599 41 47 -0.10125 42 47 -0.17760 42 48 0.18287 43 48 0.50181 44 47 -0.16601 45 49 0.25933 16 Singlet-A 9.0675 136.74 0.0139 0.000 42 47 -0.41533 42 48 0.42017 42 49 0.10156 43 47 0.17435 43 48 -0.19407 44 48 0.11337 17 Singlet-A 9.0842 136.48 0.0032 0.000 39 46 -0.11223 39 48 0.12062 40 48 -0.33022 41 47 0.34385 42 47 -0.10681 42 48 -0.17112 43 47 0.19249 43 48 0.21083 45 49 0.15447 18 Singlet-A 9.1060 136.16 0.0290 0.000 39 46 0.12146 39 47 0.10998 39 48 -0.25094 40 47 -0.17881 40 48 0.27685 41 48 0.14680 42 47 -0.16484 42 48 -0.17599 43 47 0.16125 43 48 -0.10042 44 47 0.18894 44 49 0.15312 45 49 0.20218 19 Singlet-A 9.1246 135.88 0.0081 0.000 39 48 0.18107 40 47 0.16879 42 47 -0.13963 42 48 -0.10721 43 47 -0.23140 43 48 -0.22116 43 49 -0.17485 44 48 0.16071 45 49 0.40624 20 Singlet-A 9.1397 135.65 0.0173 0.000 36 46 -0.20145 38 46 -0.11173 38 48 -0.17057 39 47 0.15456 40 47 0.27424 40 48 0.15862 40 49 0.16875 41 47 0.33271 44 49 -0.26622 PT3810.700S Fri Sep 30 15:40:45 2022 -19.13119 -19.13039 -19.12960 -19.12696 -19.12282 -19.11342 -19.11333 -19.11281 -19.11209 -1.03006 -1.02069 -1.01961 -1.01495 -1.00646 -1.00453 -0.99930 -0.99426 -0.98798 -0.54702 -0.54097 -0.53856 -0.53759 -0.52880 -0.52508 -0.52171 -0.51958 -0.51898 -0.44691 -0.43259 -0.41946 -0.40752 -0.40021 -0.39132 -0.38651 -0.38214 -0.36572 -0.33340 -0.33000 -0.32778 -0.32499 -0.32378 -0.31821 -0.31656 -0.31414 -0.31073 0.00439 0.04348 0.04457 0.05296 0.07952 0.08258 0.09219 0.10134 0.10649 0.11921 0.12527 0.13442 0.13962 0.14168 0.14589 0.15135 0.15530 0.17074 0.17323 0.18969 0.19074 0.19799 0.20762 0.20853 0.21098 0.21976 0.22518 0.23961 0.24067 0.24895 0.25067 0.25385 0.26100 0.26403 0.26504 0.27071 0.27698 0.27903 0.28506 0.29235 0.29595 0.29784 0.30207 0.31001 0.33314 0.33856 0.37868 0.41179 0.43123 0.45591 0.45740 0.47632 0.49608 0.50851 0.51484 0.53183 0.53678 0.53949 0.55830 0.56549 0.57034 0.57459 0.58366 0.59547 0.60439 0.61824 0.62664 0.63803 0.66768 0.67031 0.67307 0.68443 0.92700 0.94813 0.95708 0.96876 0.97429 0.98571 0.99650 1.01204 1.02205 1.03404 1.03609 1.04548 1.05301 1.05550 1.05861 1.06323 1.07319 1.07341 1.08468 1.09060 1.10209 1.10860 1.11345 1.11861 1.11986 1.14809 1.15803 1.21072 1.23846 1.25881 1.27264 1.27608 1.28608 1.29555 1.31602 1.32062 1.33930 1.35096 1.36743 1.37684 1.38203 1.38908 1.40109 1.41693 1.42092 1.44568 1.44999 1.45949 1.48510 1.49706 1.52933 1.54222 1.55610 1.57244 1.58113 1.59128 1.60501 1.60966 1.62751 1.63590 1.68132 1.68604 1.70662 1.72158 1.73159 1.74880 1.76559 1.76807 1.79153 1.81048 1.83793 1.85133 2.02293 2.04219 2.04818 2.05872 2.06173 2.16010 2.22113 2.25388 2.27229 2.31563 2.32963 2.33809 2.36507 2.37829 2.39011 2.39552 2.42726 2.45889 2.54277 2.54567 2.56435 2.58877 2.60987 2.66679 2.67740 2.69660 2.70748 2.71441 2.73949 2.76130 2.76599 2.78032 2.79671 2.82658 2.85520 2.88689 3.06614 3.07330 3.08618 3.09191 3.10611 3.10811 3.11480 3.12279 3.12738 3.13838 3.14250 3.15301 3.15847 3.16817 3.17161 3.18413 3.19345 3.21350 3.29173 3.30988 3.31438 3.31900 3.33191 3.33928 3.35583 3.36611 3.40712 3.68327 3.68988 3.70997 3.71907 3.72217 3.73213 3.73831 3.74842 3.79460 3.90475 3.90848 3.91864 3.91969 3.92665 3.93642 3.94692 3.95641 3.96277 4.99716 5.00556 5.01942 5.02326 5.02427 5.03786 5.03870 5.04625 5.07232 5.35107 5.39208 5.41274 5.43624 5.43968 5.46081 5.48815 5.49828 5.56316 5.65496 5.66435 5.66609 5.67132 5.67204 5.68085 5.74108 5.75517 5.78515 49.87665 49.90305 49.91878 49.92241 49.92644 49.93317 49.93972 49.95077 49.97601 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 -0.780397 0.414024 0.355410 0.356426 0.407727 0.367612 -0.765723 0.372091 -0.766827 0.344323 0.390059 0.433200 -0.756519 0.355086 -0.747915 0.405277 -0.747842 0.379527 -0.769706 0.374756 0.385188 -0.750724 0.378018 0.377947 -0.756600 0.320276 0.425302 -0.00000 6.7136 3.0882 2.5777 7.8265 -76.8611 -59.7910 -46.9196 11.0556 -10.2555 15.5927 -15.6705 1.3996 14.2710 11.0556 -10.2555 15.5927 88.6944 52.6848 57.0031 34.2733 12.8706 -31.4514 -4.2484 -22.7996 3.1313 -3.9847 -1295.2099 -827.0319 -531.1366 27.6547 -118.2346 107.2895 103.0981 -27.1213 99.4518 -368.9757 -305.5150 -186.3169 25.4488 -20.5586 26.4064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307681 RMSD=1.507e-09 PG=C01 [X(H18O9)] 0 2.3900561534 -0.641900506 -0.0019280183 0 2.1332260747 0.2876333287 -0.2220056346 0 3.3506066049 -0.6484350465 0.0878454414 0 -3.0755806208 1.0612092559 -0.7745748523 0 -1.8554346326 -0.9512734518 -0.3988181237 0 -0.0526109561 -2.0305962599 -1.3705811921 0 1.4387867487 1.8094442105 -0.7196610352 0 0.9271210899 1.4847727266 -1.4918507224 0 -0.6693723009 2.1641090799 1.088545825 0 -0.9580551531 3.0392402834 1.3751857166 0 0.7526816832 2.0022832394 -0.0482640794 0 -0.5645321705 1.6218575842 1.9092976455 0 -1.5120228697 -1.8593704467 -0.2385874543 0 -2.2824170565 -2.4378216683 -0.1868434367 0 -2.1584373782 0.7644117337 -0.7324530339 0 -1.7167053376 1.3212689616 -0.0500107891 0 0.746583664 -1.9009545355 -1.9179442651 0 1.4118511354 -1.5588955945 -1.2884874477 0 -0.1645166058 0.65309179 -2.7233582957 0 -0.9524432237 0.722772978 -2.1496834623 0 0.1683665289 -0.2532938561 -2.5537907119 0 0.4536562366 -1.6548785602 1.7363551013 0 -0.2739086247 -1.7808140588 1.0929170289 0 1.1983957473 -1.3239101812 1.1937733737 0 -0.3684632092 0.4895973431 3.2017327165 0 0.3651799319 0.754279243 3.7704039062 0 -0.0429997561 -0.3054643694 2.7106947098 Gaussian 16 30-Sep-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:2.3901,-.6419,-.0019;2.1332,.2876,-.222;3.3506,-.6484,.0878;-3.0756,1.0612,-.7746;-1.8554,-.9513,-.3988;-.0526,-2.0306,-1.3706;1.4388,1.8094,-.7197;.9271,1.4848,-1.4919;-.6694,2.1641,1.0885;-.9581,3.0392,1.3752;.7527,2.0023,-.0483;-.5645,1.6219,1.9093;-1.512,-1.8594,-.2386;-2.2824,-2.4378,-.1868;-2.1584,.7644,-.7325;-1.7167,1.3213,-.05;.7466,-1.901,-1.9179;1.4119,-1.5589,-1.2885;-.1645,.6531,-2.7234;-.9524,.7228,-2.1497;.1684,-.2533,-2.5538;.4537,-1.6549,1.7364;-.2739,-1.7808,1.0929;1.1984,-1.3239,1.1938;-.3685,.4896,3.2017;.3652,.7543,3.7704;-.043,-.3055,2.7107; 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 CONF82 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 45 612.4536631068 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) -0.0261394150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989156 0.000000 0.964759 1.566604 0.000000 5.776742 5.294848 6.705411 0.000000 4.275211 4.180379 5.237501 2.383283 0.000000 3.125430 3.386930 3.952122 4.364955 2.315045 0.000000 2.725646 1.745226 3.216876 4.576285 4.310034 4.170596 0.000000 2.980401 2.121400 3.594342 4.088461 3.856379 3.651356 0.981575 0.000000 4.292194 3.618462 5.007198 3.236888 3.650288 4.901352 2.799952 3.109459 0.000000 5.163050 4.436032 5.815562 3.608045 4.458316 5.836292 3.412570 3.766982 0.965067 0.000000 3.110442 2.208192 3.714034 4.008583 3.955838 4.319854 0.979133 1.543434 1.827775 2.455221 0.000000 4.184134 3.687887 4.878548 3.717911 3.689828 4.935594 3.310574 3.716400 0.989273 1.564963 2.389942 0.000000 4.094443 4.230572 5.021761 3.355858 0.983995 1.854888 4.732749 4.324741 4.319691 5.187247 4.480790 4.198821 0.000000 5.009145 5.189147 5.916782 3.635623 1.561113 2.557167 5.671906 5.233634 5.040466 5.847399 5.380108 4.881181 0.964775 0.000000 4.816656 4.348132 5.746181 0.964891 1.773894 3.557216 3.745968 3.258263 2.737244 3.325343 3.236519 3.202279 2.746996 3.250748 0.000000 4.552124 3.989982 5.438418 1.561783 2.303337 3.968390 3.262495 3.015867 1.761703 2.357575 2.561573 2.292759 3.192792 3.803882 0.985365 0.000000 2.820875 3.096595 3.517518 4.968968 3.159136 0.977305 3.960061 3.417206 5.250586 6.177056 4.327933 5.364421 2.814831 3.529842 4.116882 4.465388 0.000000 1.858225 2.251096 2.545978 5.221695 3.440330 1.540743 3.416138 3.088727 4.882883 5.818459 3.828140 4.924339 3.121156 3.953953 4.295799 4.429113 0.977651 0.000000 3.950826 3.416130 4.685395 3.526841 3.291911 3.007442 2.814700 1.843903 4.131424 4.808479 3.133321 4.749739 3.781842 4.524727 2.819896 3.162679 2.828771 3.071918 0.000000 4.200891 3.664238 5.040137 2.552092 2.585218 2.999623 2.990619 2.132170 3.555799 4.217909 2.993420 4.175423 3.260810 3.951067 1.861370 2.313205 3.134381 3.396698 0.977132 0.000000 3.405719 3.096853 4.154640 3.926413 3.037574 2.146537 3.038567 2.173546 4.451096 5.248472 3.421508 4.896171 3.280756 4.047338 3.125222 3.507372 1.858338 2.202690 0.980357 1.540202 0.000000 2.792382 3.229471 3.481786 5.112476 3.222720 3.170256 4.359361 4.528012 4.033053 4.915091 4.080333 3.435639 2.793942 3.434791 4.332553 4.093779 3.674271 3.174433 5.059438 4.767771 4.522298 0.000000 3.097179 3.435374 3.928048 4.406131 2.326937 2.485998 4.371352 4.334461 3.964698 4.876541 4.082647 3.511284 1.819891 2.470537 3.655352 3.607058 3.181371 2.926110 4.527673 4.152447 3.978367 0.979399 0.000000 1.820685 2.339959 2.512241 5.275421 3.464258 2.939445 3.679257 3.895493 3.958018 4.870346 3.578391 3.506770 3.112032 3.906784 4.397700 4.128170 3.196858 2.502479 4.594561 4.471434 4.031305 0.979067 1.544867 0.000000 4.376432 4.245141 4.982258 4.844197 4.153451 5.230410 4.515028 4.969772 2.712949 3.191328 3.756017 1.729406 4.319859 4.869851 4.330975 3.617080 5.759267 5.246706 5.930854 5.388233 5.828046 2.724333 3.100131 3.126621 0.000000 4.503324 4.391250 4.943846 5.708754 5.022196 5.861724 4.735682 5.342352 3.201606 3.564978 4.036074 2.254057 5.140726 5.732284 5.161828 4.387629 6.289121 5.660272 6.516116 6.065027 6.406979 3.154239 3.742201 3.413524 0.965233 0.000000 3.659409 3.699791 4.302735 4.817826 3.656646 4.430912 4.293701 4.669847 3.020348 3.715906 3.683838 2.151465 3.642927 4.237648 4.180308 3.615114 4.959166 4.436343 5.519287 5.050508 5.268985 1.736929 2.201631 2.208924 0.989529 1.553271 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:-.4906,-1.6438,-1.7853;-.3978,-.6863,-2.0155;-.5335,-2.125,-2.6204;-.0151,2.5541,2.1545;-.3988,.2034,2.0691;-1.8683,-1.2219,.9882;-.3402,1.0523,-2.1561;-1.099,1.266,-1.5713;1.754,1.7569,-.4363;2.3159,2.5243,-.5993;.4423,1.3195,-1.6317;2.3625,1.0007,-.2449;-.5536,-.7578,2.2116;-.57,-.8934,3.1667;-.1811,1.8682,1.4965;.5687,1.9074,.8583;-2.4551,-1.3143,.2121;-1.8468,-1.5401,-.5192;-2.3634,1.4757,-.2457;-1.6958,1.7193,.4249;-2.5075,.5178,-.0946;1.1206,-2.1278,.4434;.5695,-1.6899,1.1244;.6035,-2.0298,-.3822;3.2364,-.4345,.164;3.7558,-.7369,-.5913;2.4988,-1.0884,.2508; 0.7856063 0.6546846 0.6007617 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= 1.49D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337871719128 -688.354566811928 -0.016695092800 -688.354636449622 -0.000069637694 -688.354649009669 -0.000012560047 -688.354655818270 -0.000006808601 -688.354655874395 -0.000000056125 -688.354655884073 -0.000000009677 -688.354655884460 -0.000000000387 -688.354655884 8 6.859050083540e+02 -2.852397825321e+03 8.657007887692e+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. PT1114.700S Fri Sep 30 15:43:06 2022 -19.13099 -19.13009 -19.12942 -19.12664 -19.12260 -19.11330 -19.11323 -19.11278 -19.11192 -1.02925 -1.01987 -1.01874 -1.01400 -1.00556 -1.00342 -0.99821 -0.99327 -0.98684 -0.54609 -0.53999 -0.53752 -0.53670 -0.52771 -0.52413 -0.52063 -0.51841 -0.51792 -0.44699 -0.43255 -0.41949 -0.40765 -0.40028 -0.39153 -0.38665 -0.38222 -0.36596 -0.33365 -0.33027 -0.32803 -0.32527 -0.32396 -0.31839 -0.31688 -0.31440 -0.31095 0.00315 0.04183 0.04246 0.05140 0.07769 0.08088 0.09067 0.10027 0.10587 0.11815 0.12406 0.13324 0.13726 0.14069 0.14497 0.14987 0.15357 0.16908 0.17164 0.18728 0.18833 0.19557 0.20454 0.20508 0.20797 0.21580 0.22005 0.23490 0.23589 0.24409 0.24702 0.25137 0.25865 0.25961 0.26170 0.26912 0.27414 0.27452 0.28120 0.28817 0.29208 0.29577 0.29884 0.30515 0.32024 0.32735 0.36389 0.38974 0.41159 0.42480 0.44697 0.45670 0.47305 0.48515 0.48588 0.49683 0.50844 0.51063 0.51432 0.51984 0.52146 0.53569 0.54315 0.54988 0.55751 0.56254 0.56360 0.57365 0.58312 0.59179 0.60259 0.61807 0.63160 0.64215 0.65284 0.66442 0.66982 0.68262 0.69254 0.70093 0.70556 0.72018 0.73292 0.74125 0.76862 0.78457 0.79151 0.80313 0.82254 0.83266 0.83740 0.84539 0.85570 0.85918 0.86268 0.87086 0.87585 0.87782 0.88426 0.89184 0.90322 0.90710 0.91493 0.92663 0.92732 0.93415 0.94280 0.95030 0.95827 0.96161 0.97307 0.97917 0.98717 1.00556 1.00837 1.01344 1.02267 1.02528 1.03463 1.04285 1.04636 1.05033 1.06423 1.07490 1.08049 1.08577 1.09013 1.10100 1.10605 1.11127 1.12374 1.13215 1.15127 1.15681 1.16350 1.17372 1.17951 1.18699 1.20332 1.21091 1.21961 1.23136 1.24174 1.24776 1.26495 1.26935 1.28945 1.29225 1.30192 1.30902 1.32473 1.34878 1.35832 1.36091 1.38108 1.38826 1.38936 1.39967 1.41057 1.43277 1.43779 1.45952 1.48526 1.49272 1.49969 1.51038 1.52592 1.53606 1.54262 1.55133 1.56764 1.57262 1.58921 1.60210 1.61009 1.61237 1.63459 1.68772 1.70257 1.73134 1.73966 1.75264 1.76289 1.78657 1.79671 1.83778 1.87796 1.89240 1.92498 1.96078 2.00652 2.05589 2.07577 2.07835 2.10046 2.10667 2.13379 2.16138 2.22034 2.23633 2.24316 2.25687 2.27889 2.29598 2.32043 2.34824 2.38170 2.69449 2.70280 2.71895 2.73569 2.74421 2.75580 2.78918 2.79902 2.81055 2.82391 2.82950 2.85834 2.86252 2.90732 2.93650 2.96112 2.99398 3.03692 3.07759 3.10284 3.13922 3.17156 3.18253 3.18793 3.19844 3.21337 3.22416 3.24310 3.25572 3.26414 3.28724 3.30926 3.32628 3.33023 3.34087 3.34601 3.36797 3.37342 3.39205 3.39742 3.40718 3.41351 3.41730 3.43488 3.45024 3.45792 3.46554 3.47308 3.48083 3.48583 3.48935 3.49503 3.50088 3.51395 3.51787 3.52759 3.55020 3.55426 3.58009 3.58733 3.59130 3.62644 3.63870 3.80190 3.83059 3.84202 3.87156 3.89837 3.92683 3.94329 3.96827 4.00508 4.01176 4.02036 4.02804 4.03932 4.05593 4.11684 4.12925 4.13325 4.14860 4.16839 4.18483 4.18973 4.20046 4.21895 4.22614 4.23861 4.26318 4.29076 4.30993 4.33089 4.34232 4.36411 4.37329 4.38818 4.41219 4.42089 4.43303 4.63942 4.64428 4.65102 4.65441 4.66688 4.68840 4.75144 4.77490 4.80824 4.82173 4.84288 4.85580 4.86202 4.88113 4.90338 4.90810 4.91057 4.93193 5.03499 5.03743 5.04954 5.05278 5.05761 5.15788 5.16081 5.16783 5.18199 5.18467 5.19268 5.20438 5.22197 5.23636 5.25478 5.25902 5.27140 5.27766 5.27887 5.28873 5.30062 5.31735 5.33211 5.34581 5.35666 5.36770 5.37406 5.37899 5.39079 5.40017 5.40922 5.41794 5.42098 5.43714 5.44401 5.45039 5.45100 5.46025 5.46528 5.47569 5.48994 5.50888 5.52765 5.54080 5.55843 5.56587 5.57898 5.58507 5.58646 5.59130 5.59913 5.60748 5.61860 5.62998 5.64402 5.67621 5.68196 5.69774 5.71715 5.73140 5.75371 5.76648 5.78028 5.79315 5.81178 5.83871 5.85045 5.87101 5.88851 5.91489 5.94627 5.96748 6.92749 6.95717 6.96894 6.98461 6.98756 6.99803 6.99956 7.00824 7.02159 7.02426 7.04189 7.05687 7.06305 7.08069 7.10560 7.11884 7.13089 7.18195 14.37058 14.37684 14.37896 14.38178 14.38640 14.38689 14.38880 14.39212 14.39600 14.40039 14.40457 14.40782 14.41513 14.42133 14.43690 14.44389 14.44674 14.45347 14.45732 14.46673 14.46926 14.47385 14.47726 14.48521 14.49674 14.51108 14.51738 14.67037 14.67269 14.67294 14.67582 14.68548 14.69247 14.70279 14.71277 14.71832 15.05400 15.05831 15.06161 15.06247 15.07509 15.08211 15.08338 15.08990 15.09341 50.01202 50.02015 50.03144 50.03740 50.04689 50.06824 50.08257 50.09993 50.10665 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 -0.766317 0.467035 0.316944 0.311878 0.449121 0.392737 -0.850223 0.415782 -0.767915 0.297673 0.422897 0.491549 -0.744052 0.315304 -0.747038 0.457854 -0.808805 0.398324 -0.827273 0.396682 0.411745 -0.860509 0.425182 0.418682 -0.832385 0.298373 0.516756 -0.00000 6.5041 3.0229 2.5024 7.5962 -75.4643 -59.1152 -46.5505 10.7655 -9.7817 15.1116 -15.0876 1.2614 13.8262 10.7655 -9.7817 15.1116 85.5138 51.3307 55.1979 33.2615 12.7839 -30.6837 -4.3314 -22.3356 2.9455 -3.8267 -1273.6739 -820.9062 -526.6149 28.2142 -113.0184 103.4132 101.4496 -26.1377 96.1249 -363.7213 -304.0143 -184.6626 23.6186 -19.5552 25.7159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF82 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546559 RMSD=7.179e-09 Dipole=-1.7515232,1.2446748,2.0771724 Quadrupole=16.3494293,-1.028296,-15.3211333,-1.7580893,7.1283893,7.3424745 PG=C01 [X(H18O9)] 0 2.3900561534 -0.641900506 -0.0019280183 0 2.1332260747 0.2876333287 -0.2220056346 0 3.3506066049 -0.6484350465 0.0878454414 0 -3.0755806208 1.0612092559 -0.7745748523 0 -1.8554346326 -0.9512734518 -0.3988181237 0 -0.0526109561 -2.0305962599 -1.3705811921 0 1.4387867487 1.8094442105 -0.7196610352 0 0.9271210899 1.4847727266 -1.4918507224 0 -0.6693723009 2.1641090799 1.088545825 0 -0.9580551531 3.0392402834 1.3751857166 0 0.7526816832 2.0022832394 -0.0482640794 0 -0.5645321705 1.6218575842 1.9092976455 0 -1.5120228697 -1.8593704467 -0.2385874543 0 -2.2824170565 -2.4378216683 -0.1868434367 0 -2.1584373782 0.7644117337 -0.7324530339 0 -1.7167053376 1.3212689616 -0.0500107891 0 0.746583664 -1.9009545355 -1.9179442651 0 1.4118511354 -1.5588955945 -1.2884874477 0 -0.1645166058 0.65309179 -2.7233582957 0 -0.9524432237 0.722772978 -2.1496834623 0 0.1683665289 -0.2532938561 -2.5537907119 0 0.4536562366 -1.6548785602 1.7363551013 0 -0.2739086247 -1.7808140588 1.0929170289 0 1.1983957473 -1.3239101812 1.1937733737 0 -0.3684632092 0.4895973431 3.2017327165 0 0.3651799319 0.754279243 3.7704039062 0 -0.0429997561 -0.3054643694 2.7106947098