Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF12 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0454;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.4451,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2675;-2.8457,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3926,.4347;-.3203,.1083,-2.0722;.0265,.2266,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211465/Gau-23014.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211465/" 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 CONF12 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 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9773 0.9742 1.7105 1.8126 1.8882 1.8349 0.9785 0.9617 1.8397 0.9787 0.9623 0.9775 0.9815 1.8419 0.9851 1.7891 1.7731 0.9879 1.8053 1.7206 0.9735 1.8891 0.9623 1.744 0.9622 0.9889 0.9724 0.9773 1.9122 0.9614 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 4 4 8 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 103.9829 101.4618 95.4288 163.257 102.0244 93.8219 103.8988 94.1653 94.3043 95.4609 104.1035 92.9141 125.001 102.7044 88.7445 106.3415 123.2174 108.3428 101.8051 103.2002 95.3752 159.9046 104.2337 95.7408 103.9218 90.954 120.073 102.7658 129.9326 103.0294 106.3491 94.8033 98.8508 103.8371 161.763 88.3923 121.9583 111.6315 127.4814 98.3933 106.3508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 9 7 9 13 1 13 17 1 7 9 6 9 7 9 13 1 13 17 2 4 6 9 10 11 12 14 21 24 27 2 4 6 9 10 11 12 14 21 24 27 25 15 17 11 19 9 22 15 19 22 25 25 15 17 11 19 9 22 15 19 22 25 7 6 1 10 4 5 1 6 6 2 4 7 6 1 10 4 5 1 6 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7457 168.3693 189.6262 177.1639 168.7614 175.9318 172.097 178.4683 172.095 171.2998 178.5865 180.4655 185.3636 189.9001 184.5652 177.7676 178.7867 176.015 190.2904 174.7098 183.45 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 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 8 8 8 8 11 11 10 10 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 10 12 10 12 14 16 14 16 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 27 -32.2169 -124.4716 95.8969 72.4442 -19.8105 -159.442 -18.221 115.4945 -115.5965 78.8144 -147.4701 -18.5611 73.7206 -29.5394 172.7523 52.0908 -56.4353 25.5247 -78.6223 127.2333 23.0863 -36.9253 -133.7834 67.4817 -29.3764 -175.8391 -72.0504 -71.6863 32.1024 168.4295 -52.5726 65.1531 -20.9116 118.0863 -124.188 72.957 -148.0451 -30.3194 -25.3748 -129.9291 69.5278 -35.0265 166.1 61.5458 -118.6112 -14.6302 108.6108 -147.4082 -27.7092 76.2718 76.0243 -19.6511 -152.4504 111.8742 -26.0434 -121.7188 62.0819 -41.3997 -37.6584 -169.5351 65.6793 57.3133 -31.9889 -164.5339 162.6617 73.3595 -59.1855 -25.09 75.2633 -56.2215 173.557 55.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 613.9640862915 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00142 0.00249 0.00341 0.00399 0.00446 0.00574 0.00688 0.00801 0.00997 0.01278 0.01479 0.01510 0.01829 0.01952 0.02153 0.02540 0.02671 0.02802 0.03251 0.03674 0.03763 0.03802 0.03955 0.04206 0.04352 0.04408 0.04703 0.04883 0.04946 0.05076 0.05155 0.05258 0.05379 0.05630 0.05739 0.05959 0.06064 0.06187 0.06309 0.06389 0.06656 0.06742 0.06945 0.07119 0.07235 0.07307 0.07754 0.08020 0.08481 0.08897 0.09423 0.10028 0.10775 0.11158 0.12189 0.13894 0.40401 0.41824 0.43437 0.45681 0.47588 0.47791 0.48062 0.48704 0.49670 0.50091 0.50662 0.51074 0.53487 0.54992 0.55011 0.55074 0.55143 0.63290 -7.61347759e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 1.84957 1.84798 3.32499 3.45209 3.51074 3.50597 1.85111 1.82299 3.45126 1.85704 1.82383 1.85664 1.85463 3.44544 1.86335 3.43872 3.39019 1.86631 3.44458 3.33508 1.84849 3.48172 1.82397 3.37229 1.82303 1.86677 1.84584 1.84959 3.52391 1.82292 1.86126 1.82932 1.80193 1.66381 2.91101 1.94218 1.60906 1.83239 1.66553 1.65696 1.69927 1.82049 1.66959 2.20436 1.82662 1.43588 1.86191 2.19082 1.89110 1.84011 1.81046 1.66010 2.87831 1.83635 1.68666 1.93246 1.50341 2.15223 1.77287 2.26272 1.83627 1.86317 1.65392 1.73407 1.82916 2.87079 1.42224 2.15720 1.97618 2.23251 1.76367 1.86170 3.02863 2.94410 2.91684 3.36480 3.10127 2.99049 3.07969 2.96927 3.08391 3.01945 2.92163 3.13776 3.18269 3.18315 3.39127 3.25790 3.02108 3.10528 3.06212 3.35864 3.01165 3.15686 -0.58486 -2.10422 1.70602 1.25584 -0.26352 -2.73647 -0.25743 2.00649 -1.96506 1.44988 -2.56939 -0.25775 1.46991 -0.36665 2.81885 0.65337 -1.21471 0.51669 -1.31129 2.44997 0.62198 -0.73537 -2.42776 1.10799 -0.58440 2.98805 -1.34405 -1.47244 0.47864 2.98754 -0.91095 1.16114 -0.38551 1.99918 -2.21191 1.30890 -2.58960 -0.51750 -0.47507 -2.31818 1.20563 -0.63748 2.94002 1.09691 -2.01869 -0.19230 1.89275 -2.56405 -0.54967 1.27672 1.36792 -0.30176 -2.66335 1.95016 -0.42014 -2.08983 1.26498 -0.60723 -0.81974 -3.10997 0.94233 0.99204 -0.44763 -2.81483 2.86911 1.42944 -0.93777 -0.17203 1.59067 -1.25556 2.82248 0.70186 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00024 -0.00027 0.00027 -0.00026 0.00003 -0.00001 -0.00027 0.00001 0.00000 0.00003 0.00001 -0.00012 -0.00004 -0.00000 0.00034 -0.00000 -0.00019 -0.00007 -0.00003 0.00018 -0.00000 -0.00014 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00000 0.00000 -0.00006 0.00012 0.00029 0.00017 -0.00027 -0.00030 -0.00008 -0.00005 -0.00002 -0.00022 0.00003 0.00014 -0.00000 -0.00014 -0.00017 0.00006 0.00017 0.00001 0.00017 -0.00011 0.00019 0.00014 -0.00003 0.00014 0.00003 0.00002 0.00027 -0.00042 -0.00003 -0.00005 0.00008 0.00002 -0.00017 -0.00001 0.00004 -0.00002 0.00012 0.00031 -0.00020 -0.00030 0.00003 -0.00042 -0.00007 0.00011 -0.00026 -0.00018 0.00049 0.00000 -0.00015 0.00051 -0.00017 0.00007 -0.00005 0.00017 0.00041 0.00006 -0.00007 0.00023 -0.00009 -0.00007 0.00012 0.00029 -0.00035 -0.00028 -0.00025 -0.00002 -0.00027 -0.00024 -0.00000 -0.00003 -0.00030 0.00039 0.00021 -0.00006 0.00062 0.00187 0.00167 -0.00152 -0.00146 -0.00143 0.00044 0.00040 0.00017 0.00013 0.00006 -0.00013 -0.00019 -0.00038 0.00010 0.00013 0.00013 0.00016 -0.00023 -0.00013 -0.00019 -0.00032 -0.00022 -0.00028 -0.00023 -0.00013 -0.00019 -0.00038 -0.00035 -0.00044 -0.00041 -0.00061 -0.00059 0.00017 0.00011 0.00026 0.00020 -0.00007 -0.00013 -0.00012 -0.00012 -0.00028 -0.00028 0.00011 0.00010 -0.00005 -0.00026 0.00037 -0.00002 -0.00006 -0.00055 -0.00049 -0.00016 -0.00048 -0.00043 -0.00010 0.00132 0.00115 -0.00126 -0.00132 -0.00092 -0.00002 0.00001 0.00012 0.00039 0.00011 0.00021 -0.00001 0.00001 0.00021 -0.00001 0.00001 -0.00003 0.00002 0.00039 0.00001 -0.00009 -0.00002 0.00000 0.00022 0.00007 0.00001 0.00015 0.00001 0.00018 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 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0.00004 -0.00008 -0.00001 0.00001 0.00008 0.00001 0.00017 0.00020 0.00024 0.00018 0.00022 0.00026 0.00020 0.00015 0.00016 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00012 0.00012 0.00038 -0.00005 0.00002 -0.00000 -0.00006 0.00001 0.00001 0.00000 0.00002 0.00027 -0.00003 -0.00009 0.00032 -0.00000 0.00003 -0.00000 -0.00002 0.00033 0.00001 0.00004 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00021 0.00025 0.00016 -0.00026 -0.00030 -0.00003 -0.00004 -0.00003 -0.00016 0.00002 0.00012 -0.00002 -0.00009 -0.00023 0.00006 0.00020 0.00001 0.00015 -0.00006 0.00018 0.00011 -0.00000 0.00013 0.00002 0.00002 0.00031 -0.00034 -0.00001 -0.00013 0.00003 0.00015 -0.00019 -0.00001 0.00006 -0.00006 0.00012 0.00033 -0.00023 -0.00026 0.00004 -0.00040 -0.00009 0.00015 -0.00021 -0.00017 0.00026 -0.00000 -0.00006 0.00029 -0.00014 -0.00019 -0.00014 0.00004 0.00018 0.00004 -0.00011 0.00039 -0.00027 -0.00016 0.00006 0.00017 -0.00055 -0.00033 -0.00029 -0.00006 -0.00030 -0.00027 -0.00004 -0.00009 -0.00046 0.00030 0.00014 -0.00023 0.00053 0.00208 0.00179 -0.00175 -0.00173 -0.00169 0.00031 0.00028 0.00002 -0.00001 0.00024 0.00006 0.00005 -0.00014 -0.00014 -0.00007 -0.00013 -0.00006 -0.00029 -0.00014 -0.00016 -0.00036 -0.00021 -0.00024 -0.00028 -0.00013 -0.00016 -0.00035 -0.00034 -0.00044 -0.00042 -0.00053 -0.00051 0.00014 0.00014 0.00025 0.00025 -0.00015 -0.00016 -0.00003 -0.00015 -0.00024 -0.00036 0.00014 0.00003 -0.00006 -0.00025 0.00045 -0.00001 0.00010 -0.00035 -0.00025 0.00002 -0.00027 -0.00017 0.00010 0.00147 0.00131 -0.00125 -0.00127 -0.00090 1.84956 1.84796 3.32487 3.45221 3.51112 3.50592 1.85113 1.82298 3.45120 1.85705 1.82384 1.85664 1.85465 3.44571 1.86332 3.43863 3.39050 1.86631 3.44461 3.33508 1.84846 3.48205 1.82397 3.37233 1.82303 1.86679 1.84585 1.84960 3.52392 1.82292 1.86125 1.82927 1.80213 1.66406 2.91117 1.94191 1.60876 1.83236 1.66548 1.65693 1.69911 1.82050 1.66970 2.20434 1.82653 1.43564 1.86197 2.19103 1.89111 1.84025 1.81040 1.66029 2.87842 1.83634 1.68679 1.93248 1.50343 2.15254 1.77253 2.26271 1.83615 1.86320 1.65407 1.73388 1.82914 2.87085 1.42218 2.15732 1.97650 2.23228 1.76341 1.86174 3.02822 2.94401 2.91699 3.36460 3.10110 2.99075 3.07969 2.96920 3.08420 3.01932 2.92144 3.13762 3.18272 3.18333 3.39132 3.25778 3.02147 3.10501 3.06196 3.35870 3.01181 3.15630 -0.58518 -2.10451 1.70595 1.25554 -0.26379 -2.73651 -0.25752 2.00603 -1.96476 1.45002 -2.56962 -0.25722 1.47199 -0.36486 2.81710 0.65164 -1.21640 0.51700 -1.31101 2.44999 0.62198 -0.73513 -2.42770 1.10803 -0.58454 2.98791 -1.34412 -1.47257 0.47859 2.98725 -0.91109 1.16098 -0.38587 1.99897 -2.21215 1.30861 -2.58973 -0.51766 -0.47542 -2.31852 1.20519 -0.63791 2.93950 1.09640 -2.01855 -0.19217 1.89300 -2.56380 -0.54982 1.27656 1.36788 -0.30192 -2.66359 1.94980 -0.42000 -2.08980 1.26493 -0.60748 -0.81929 -3.10998 0.94243 0.99169 -0.44788 -2.81482 2.86884 1.42927 -0.93767 -0.17056 1.59198 -1.25680 2.82121 0.70097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000924 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.749424e-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 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9788 0.9779 1.7595 1.8268 1.8578 1.8553 0.9796 0.9647 1.8263 0.9827 0.9651 0.9825 0.9814 1.8232 0.986 1.8197 1.794 0.9876 1.8228 1.7648 0.9782 1.8424 0.9652 1.7845 0.9647 0.9879 0.9768 0.9788 1.8648 0.9646 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 4 4 8 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 104.8123 103.2428 95.3291 166.7886 111.2785 92.1924 104.988 95.4277 94.9367 97.3612 104.3061 95.6603 126.3005 104.6575 82.2697 106.6794 125.5248 108.3523 105.4303 103.7316 95.1168 164.9149 105.215 96.6386 110.7216 86.139 123.3137 101.5779 129.6443 105.2108 106.7517 94.7626 99.3549 104.803 164.4842 81.4881 123.5986 113.2265 127.9136 101.0507 106.6676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 6 9 7 9 13 1 13 17 1 7 9 6 9 7 9 13 1 13 2 4 6 9 10 11 12 14 21 24 27 2 4 6 9 10 11 12 14 21 24 25 15 17 11 19 9 22 15 19 22 25 25 15 17 11 19 9 22 15 19 22 7 6 1 10 4 5 1 6 6 2 4 7 6 1 10 4 5 1 6 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6844 167.1226 192.789 177.6896 171.3427 176.4532 170.1264 176.6949 173.002 167.3973 179.7805 182.3546 182.381 194.3056 186.6636 173.0952 177.9193 175.4466 192.4357 172.5548 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 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 8 8 8 8 11 11 10 10 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 10 12 10 12 14 16 14 16 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 -33.5098 -120.5628 97.7476 71.9543 -15.0986 -156.7882 -14.7495 114.9632 -112.5897 83.0722 -147.2151 -14.7681 84.2196 -21.0076 161.5084 37.4356 -69.5979 29.6043 -75.1314 140.3727 35.6371 -42.1338 -139.1004 63.4829 -33.4836 171.2028 -77.0083 -84.3647 27.4242 171.1735 -52.1937 66.5286 -22.0882 114.5446 -126.7331 74.9943 -148.3729 -29.6506 -27.2194 -132.8218 69.0773 -36.5251 168.451 62.8485 -115.6622 -11.0182 108.4468 -146.9092 -31.4935 73.1505 78.376 -17.2898 -152.5985 111.7357 -24.0724 -119.7382 72.4781 -34.7917 -46.9677 -178.1884 53.9915 56.8399 -25.6472 -161.2781 164.3877 81.9007 -53.7302 -9.8567 91.1386 -71.9381 161.716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270959487 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:.3128,-2.283,-1.0168;1.1098,-2.0577,-.498;-.4132,-2.2259,-.3696;-2.6829,1.0845,-.3279;-2.3909,-2.1183,1.2584;2.3156,1.384,-.214;-2.0907,2.5885,.5403;-2.2121,2.3476,1.4641;.5186,1.6809,.0453;.2462,1.1618,-.7418;-1.1478,2.3955,.3693;.445,1.042,.7915;-1.7264,-1.5771,.8219;-2.2196,-.9249,.2674;-2.8458,.2536,-.8185;-2.0974,.2119,-1.4398;3.219,1.0196,-.3084;3.7034,1.3927,.4347;-.3203,.1083,-2.0722;.0265,.2265,-2.9619;-.0309,-.7902,-1.7777;.3464,-.2027,2.0504;1.1084,-.7104,1.7229;-.4262,-.697,1.713;2.4428,-1.4374,.5621;3.1953,-1.9839,.8058;2.8133,-.5916,.2217; 0.000000 0.977281 0.000000 0.974231 1.537635 0.000000 4.559488 4.928131 4.013979 0.000000 3.537418 3.917069 2.563829 3.586020 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Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.77536951e+00 -5.53917178e-01 -8.50111449e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000267690 -0.001613984 -0.001625000 0.002546564 0.000358024 0.001505168 -0.002776924 0.000451621 0.002347486 -0.000415437 0.002250472 0.000699457 -0.001915373 -0.001797289 0.001570684 -0.003522201 0.001109762 0.000017010 -0.002572915 0.000955817 -0.001636214 -0.001305204 0.000073778 0.003412081 0.000559668 0.001512240 -0.000470892 -0.000623758 -0.000286520 -0.001248218 0.003906511 -0.000702746 -0.000811640 -0.000046091 -0.000149305 0.000903941 0.002780474 -0.000461667 -0.000288046 -0.000831695 0.000396124 -0.000725871 -0.002240833 -0.000707010 -0.000159229 0.002898590 -0.000161859 -0.001965638 0.000884994 -0.000815216 -0.002155923 0.002836685 0.001504209 0.002082513 -0.001894662 0.001340632 0.000833690 0.000780406 0.000666465 -0.002537882 0.000067330 -0.000978102 -0.000306256 0.000266745 0.001571491 0.001791767 0.002921580 -0.001674880 -0.001351039 -0.002489695 -0.001304192 -0.000684015 -0.003786568 -0.000708903 0.000451655 0.002453025 -0.002077035 0.000844739 0.001251095 0.001248076 -0.000494327 0.003906511 0.001653189 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329221086899 -688.329221426001 -0.000000339103 -688.329221423560 0.000000002441 -688.329221431335 -0.000000007775 -688.329221431388 -0.000000000053 -688.329221431403 -0.000000000015 -688.329221431 6 6.859586701867e+02 -2.847985129545e+03 8.632436027594e+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) PT11772.900S Sat Oct 1 02:03:33 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 -0.717924 0.395121 0.355851 0.401441 0.352339 0.414260 -0.719089 0.306857 -0.819802 0.418329 0.408200 0.394421 -0.774764 0.405839 -0.737533 0.347617 -0.727012 0.315994 -0.768181 0.346135 0.392130 -0.718943 0.347624 0.387263 -0.778437 0.352076 0.420187 -0.00000 -19.12951 -19.12848 -19.12830 -19.12581 -19.12288 -19.11917 -19.11522 -19.11478 -19.11442 -1.02902 -1.02117 -1.01728 -1.01488 -1.00920 -1.00671 -1.00015 -0.99295 -0.99223 -0.54652 -0.54356 -0.53679 -0.53195 -0.52962 -0.52686 -0.52388 -0.52135 -0.51938 -0.44562 -0.43236 -0.41007 -0.40864 -0.40236 -0.39189 -0.39082 -0.38348 -0.36737 -0.33170 -0.32950 -0.32738 -0.32508 -0.32258 -0.31909 -0.31824 -0.31642 -0.31523 0.00539 0.03748 0.04771 0.05233 0.07165 0.08403 0.09533 0.10326 0.10644 0.11764 0.12451 0.13466 0.13932 0.14656 0.15503 0.15647 0.16552 0.16635 0.17161 0.18090 0.18497 0.19501 0.20333 0.20819 0.21063 0.21665 0.21672 0.22733 0.23521 0.24204 0.24939 0.25380 0.26190 0.26434 0.26579 0.26965 0.27540 0.27981 0.28307 0.28620 0.28911 0.29479 0.30095 0.31976 0.33807 0.36058 0.38716 0.40214 0.42837 0.43798 0.45896 0.47465 0.50153 0.50814 0.51425 0.51870 0.53049 0.53803 0.54351 0.56265 0.57291 0.57602 0.58261 0.58965 0.61047 0.61408 0.63255 0.65538 0.66186 0.66692 0.68230 0.69451 0.91599 0.92419 0.95321 0.96135 0.96831 0.98234 0.99222 1.00763 1.01515 1.02359 1.03932 1.04185 1.05209 1.05534 1.06047 1.06422 1.07324 1.07402 1.08395 1.08817 1.09119 1.09654 1.11029 1.11364 1.13465 1.15051 1.21091 1.23836 1.24767 1.25396 1.26840 1.27602 1.29909 1.30011 1.31417 1.31501 1.33277 1.34141 1.35188 1.37611 1.38319 1.39806 1.41106 1.42213 1.44327 1.45989 1.46397 1.48948 1.50489 1.50822 1.52474 1.54773 1.55459 1.57288 1.57737 1.60206 1.60684 1.61900 1.63108 1.66150 1.68060 1.69910 1.71970 1.73147 1.73724 1.74865 1.76076 1.78089 1.79380 1.80685 1.82125 1.84928 2.02802 2.03320 2.04867 2.05900 2.07292 2.14663 2.18879 2.22705 2.29298 2.29622 2.34648 2.35957 2.36523 2.38318 2.41070 2.43737 2.45218 2.51319 2.52382 2.53255 2.55567 2.57788 2.59314 2.67836 2.69855 2.71135 2.71726 2.72753 2.73686 2.74484 2.76062 2.77993 2.81177 2.82802 2.85076 2.87370 3.06562 3.06805 3.07864 3.08954 3.10058 3.10475 3.12135 3.12443 3.13239 3.13925 3.14738 3.15416 3.17104 3.17608 3.18433 3.19293 3.21112 3.21516 3.30202 3.30962 3.31315 3.31740 3.32631 3.33623 3.35623 3.37303 3.39085 3.70227 3.70359 3.70872 3.71303 3.73115 3.73706 3.75183 3.75272 3.79625 3.90337 3.91522 3.92085 3.92614 3.92947 3.94229 3.94478 3.95226 3.96017 4.99352 5.00821 5.01267 5.01785 5.02694 5.03432 5.04313 5.06758 5.23091 5.34255 5.38498 5.40509 5.42287 5.43905 5.45971 5.46284 5.50836 5.51269 5.65080 5.65744 5.66452 5.67610 5.68403 5.68892 5.71086 5.77006 5.79298 49.86640 49.88147 49.90750 49.91475 49.92473 49.93407 49.94800 49.95166 49.99220 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 -0.736218 0.396920 0.365595 0.390994 0.360325 0.408461 -0.731283 0.314097 -0.796299 0.401630 0.408118 0.395947 -0.766187 0.397192 -0.739661 0.358206 -0.733650 0.321397 -0.758810 0.353029 0.386288 -0.732176 0.359235 0.378102 -0.768699 0.356968 0.410478 -0.00000 -1.74469335e+00 -3.13755981e-01 -7.79139615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4346 -0.7975 -1.9804 4.9217 -58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549 1.9624 -3.8198 1.8574 -8.2807 -2.3024 3.4549 -122.1149 -9.5651 41.4941 -10.6590 -11.9752 -59.1733 21.5713 4.6241 -38.6310 6.3419 -1345.7310 -901.9576 -469.9243 -24.2066 6.2946 -162.7572 50.2386 -33.0345 6.0037 -355.1127 -317.6757 -222.3532 -12.1929 0.9881 18.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3292214 4.301E-9 1.296E-5 4.6287758,-5.6680644,1.0392886,4.3011345,-2.0670163,-1.841726 C01 [X(H18O9)] 1.5422802 -0.7849126 0.8687578 -0.000009395 0.000007016 -0.000029762 -0.000004549 -0.000019636 -0.000010089 0.000023146 0.000014125 0.000003293 0.000001110 0.000002689 0.000001308 -0.000009516 -0.000010817 -0.000018030 0.000004562 -0.000000023 0.000012478 0.000015697 0.000010187 0.000010943 -0.000009339 -0.000009762 0.000015260 0.000012704 0.000000433 0.000019991 -0.000003208 -0.000009004 -0.000006376 -0.000023224 0.000004125 0.000008815 -0.000008432 0.000000488 0.000000278 -0.000015682 -0.000008286 -0.000015706 -0.000003645 0.000000606 -0.000016027 0.000006906 0.000027972 -0.000002759 -0.000005873 -0.000023739 -0.000002240 -0.000004038 -0.000004207 0.000015333 0.000008583 -0.000000287 0.000020498 0.000014569 0.000050888 -0.000007808 0.000014682 0.000012528 -0.000005144 -0.000001555 0.000000164 -0.000000877 0.000011120 -0.000008672 0.000016948 -0.000007231 -0.000020409 -0.000005803 -0.000006783 -0.000003575 -0.000011622 -0.000000013 0.000002390 -0.000014169 -0.000003681 -0.000017533 0.000004928 0.000003084 0.000002339 0.000016339 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:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF12 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:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; Optimization 9Agua-solo CONF12 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/CONF12/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 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9788 0.9779 1.7595 1.8268 1.8578 1.8553 0.9796 0.9647 1.8263 0.9827 0.9651 0.9825 0.9814 1.8232 0.986 1.8197 1.794 0.9876 1.8228 1.7648 0.9782 1.8424 0.9652 1.7845 0.9647 0.9879 0.9768 0.9788 1.8648 0.9646 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 4 4 8 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 104.8123 103.2428 95.3291 166.7886 111.2785 92.1924 104.988 95.4277 94.9367 97.3612 104.3061 95.6603 126.3005 104.6575 82.2697 106.6794 125.5248 108.3523 105.4303 103.7316 95.1168 164.9149 105.215 96.6386 110.7216 86.139 123.3137 101.5779 129.6443 105.2108 106.7517 94.7626 99.3549 104.803 164.4842 81.4881 123.5986 113.2265 127.9136 101.0507 106.6676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 7 9 6 9 7 9 13 1 13 17 1 7 9 6 9 7 9 13 1 13 17 2 4 6 9 10 11 12 14 21 24 27 2 4 6 9 10 11 12 14 21 24 27 25 15 17 11 19 9 22 15 19 22 25 25 15 17 11 19 9 22 15 19 22 25 7 6 1 10 4 5 1 6 6 2 4 7 6 1 10 4 5 1 6 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6844 167.1226 192.789 177.6896 171.3427 176.4532 170.1264 176.6949 173.002 167.3973 179.7805 182.3546 182.381 194.3056 186.6636 173.0952 177.9193 175.4466 192.4357 172.5548 180.8745 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 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 8 8 8 8 11 11 10 10 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 10 12 10 12 14 16 14 16 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 27 -33.5098 -120.5628 97.7476 71.9543 -15.0986 -156.7882 -14.7495 114.9632 -112.5897 83.0722 -147.2151 -14.7681 84.2196 -21.0076 161.5084 37.4356 -69.5979 29.6043 -75.1314 140.3727 35.6371 -42.1338 -139.1004 63.4829 -33.4836 171.2028 -77.0083 -84.3647 27.4242 171.1735 -52.1937 66.5286 -22.0882 114.5446 -126.7331 74.9943 -148.3729 -29.6506 -27.2194 -132.8218 69.0773 -36.5251 168.451 62.8485 -115.6622 -11.0182 108.4468 -146.9092 -31.4935 73.1505 78.376 -17.2898 -152.5985 111.7357 -24.0724 -119.7382 72.4781 -34.7917 -46.9677 -178.1884 53.9915 56.8399 -25.6472 -161.2781 164.3877 81.9007 -53.7302 -9.8567 91.1386 -71.9381 161.716 40.2139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00027 0.00030 0.00044 0.00085 0.00097 0.00122 0.00171 0.00194 0.00278 0.00319 0.00332 0.00395 0.00414 0.00454 0.00500 0.00546 0.00587 0.00645 0.00713 0.00775 0.00796 0.00856 0.00886 0.00896 0.00963 0.00975 0.01025 0.01042 0.01069 0.01113 0.01127 0.01223 0.01232 0.01288 0.01311 0.01348 0.01420 0.01481 0.01495 0.01526 0.01570 0.01624 0.01671 0.01707 0.01891 0.01949 0.02026 0.03230 0.03578 0.03938 0.04070 0.04407 0.05055 0.05113 0.05432 0.06281 0.34657 0.36012 0.38155 0.40576 0.41873 0.42980 0.43164 0.44024 0.44581 0.45222 0.45882 0.46280 0.47603 0.52640 0.52690 0.52803 0.52829 0.52867 Angle between quadratic step and forces= 74.73 degrees. 1 2 3 0.00085991 0.00000244 0.00000000 0.00000457 0.00000148 0.00000148 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 1.84957 1.84798 3.32499 3.45209 3.51074 3.50597 1.85111 1.82299 3.45126 1.85704 1.82383 1.85664 1.85463 3.44544 1.86335 3.43872 3.39019 1.86631 3.44458 3.33508 1.84849 3.48172 1.82397 3.37229 1.82303 1.86677 1.84584 1.84959 3.52391 1.82292 1.86126 1.82932 1.80193 1.66381 2.91101 1.94218 1.60906 1.83239 1.66553 1.65696 1.69927 1.82049 1.66959 2.20436 1.82662 1.43588 1.86191 2.19082 1.89110 1.84011 1.81046 1.66010 2.87831 1.83635 1.68666 1.93246 1.50341 2.15223 1.77287 2.26272 1.83627 1.86317 1.65392 1.73407 1.82916 2.87079 1.42224 2.15720 1.97618 2.23251 1.76367 1.86170 3.02863 2.94410 2.91684 3.36480 3.10127 2.99049 3.07969 2.96927 3.08391 3.01945 2.92163 3.13776 3.18269 3.18315 3.39127 3.25790 3.02108 3.10528 3.06212 3.35864 3.01165 3.15686 -0.58486 -2.10422 1.70602 1.25584 -0.26352 -2.73647 -0.25743 2.00649 -1.96506 1.44988 -2.56939 -0.25775 1.46991 -0.36665 2.81885 0.65337 -1.21471 0.51669 -1.31129 2.44997 0.62198 -0.73537 -2.42776 1.10799 -0.58440 2.98805 -1.34405 -1.47244 0.47864 2.98754 -0.91095 1.16114 -0.38551 1.99918 -2.21191 1.30890 -2.58960 -0.51750 -0.47507 -2.31818 1.20563 -0.63748 2.94002 1.09691 -2.01869 -0.19230 1.89275 -2.56405 -0.54967 1.27672 1.36792 -0.30176 -2.66335 1.95016 -0.42014 -2.08983 1.26498 -0.60723 -0.81974 -3.10997 0.94233 0.99204 -0.44763 -2.81483 2.86911 1.42944 -0.93777 -0.17203 1.59067 -1.25556 2.82248 0.70186 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 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 0.00001 -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 -0.00009 0.00001 0.00012 0.00106 0.00012 0.00023 -0.00000 0.00001 0.00061 -0.00003 0.00001 -0.00008 0.00005 0.00110 -0.00006 -0.00056 0.00079 -0.00002 0.00120 0.00021 -0.00005 0.00118 0.00001 0.00010 0.00002 0.00003 0.00008 -0.00006 -0.00056 0.00001 -0.00000 -0.00015 0.00061 0.00034 0.00083 -0.00106 -0.00028 0.00003 0.00017 -0.00041 -0.00012 0.00004 0.00025 -0.00080 -0.00046 -0.00066 0.00004 0.00119 0.00051 0.00016 0.00011 0.00002 -0.00015 0.00007 0.00053 0.00091 0.00069 0.00044 -0.00019 0.00055 -0.00162 -0.00013 -0.00011 -0.00043 -0.00003 0.00110 -0.00006 0.00275 0.00143 -0.00401 -0.00084 0.00010 -0.00183 0.00080 -0.00013 0.00005 -0.00009 0.00013 -0.00008 -0.00026 0.00000 -0.00064 -0.00056 -0.00023 -0.00051 0.00002 -0.00014 -0.00033 -0.00010 -0.00064 -0.00004 -0.00044 0.00022 -0.00109 -0.00173 -0.00229 -0.00147 -0.00172 -0.00228 -0.00146 -0.00004 -0.00446 0.00126 0.00008 -0.00434 0.00138 0.00776 0.00705 -0.00739 -0.00630 -0.00671 0.00021 0.00015 -0.00099 -0.00105 0.00001 -0.00021 -0.00008 -0.00030 -0.00095 0.00025 -0.00093 0.00027 -0.00104 0.00056 0.00051 -0.00095 0.00065 0.00060 -0.00069 0.00090 0.00085 -0.00156 -0.00145 -0.00157 -0.00145 -0.00152 -0.00141 0.00088 0.00099 0.00226 0.00237 0.00009 0.00020 0.00022 0.00046 -0.00112 -0.00088 0.00101 0.00125 -0.00674 -0.00693 0.00742 0.00572 0.00743 -0.00058 -0.00033 0.00490 -0.00007 0.00018 0.00541 0.00424 0.00376 -0.00415 -0.00619 -0.00263 -0.00009 0.00001 0.00012 0.00106 0.00012 0.00023 -0.00000 0.00001 0.00061 -0.00003 0.00001 -0.00008 0.00005 0.00110 -0.00006 -0.00056 0.00079 -0.00002 0.00120 0.00021 -0.00005 0.00118 0.00001 0.00011 0.00002 0.00003 0.00008 -0.00006 -0.00057 0.00001 -0.00000 -0.00015 0.00060 0.00034 0.00083 -0.00106 -0.00028 0.00003 0.00017 -0.00041 -0.00012 0.00004 0.00026 -0.00080 -0.00046 -0.00065 0.00003 0.00119 0.00051 0.00016 0.00011 0.00002 -0.00016 0.00007 0.00053 0.00091 0.00069 0.00044 -0.00019 0.00055 -0.00162 -0.00013 -0.00011 -0.00043 -0.00003 0.00110 -0.00006 0.00275 0.00143 -0.00401 -0.00085 0.00009 -0.00182 0.00080 -0.00013 0.00005 -0.00009 0.00013 -0.00008 -0.00026 0.00000 -0.00064 -0.00056 -0.00023 -0.00051 0.00002 -0.00014 -0.00033 -0.00010 -0.00064 -0.00004 -0.00043 0.00022 -0.00108 -0.00173 -0.00229 -0.00148 -0.00172 -0.00227 -0.00146 -0.00003 -0.00447 0.00126 0.00008 -0.00435 0.00138 0.00776 0.00705 -0.00739 -0.00630 -0.00671 0.00021 0.00015 -0.00099 -0.00105 0.00001 -0.00021 -0.00008 -0.00030 -0.00095 0.00025 -0.00093 0.00027 -0.00104 0.00056 0.00051 -0.00095 0.00065 0.00060 -0.00070 0.00090 0.00085 -0.00156 -0.00145 -0.00156 -0.00145 -0.00152 -0.00141 0.00088 0.00099 0.00226 0.00237 0.00009 0.00020 0.00022 0.00046 -0.00113 -0.00088 0.00101 0.00125 -0.00674 -0.00693 0.00742 0.00572 0.00743 -0.00058 -0.00033 0.00490 -0.00007 0.00018 0.00541 0.00424 0.00376 -0.00415 -0.00619 -0.00264 1.84948 1.84800 3.32511 3.45316 3.51085 3.50619 1.85111 1.82300 3.45187 1.85701 1.82385 1.85656 1.85468 3.44654 1.86329 3.43816 3.39098 1.86629 3.44578 3.33530 1.84844 3.48290 1.82398 3.37240 1.82305 1.86680 1.84592 1.84953 3.52334 1.82293 1.86125 1.82917 1.80253 1.66415 2.91184 1.94112 1.60878 1.83241 1.66569 1.65655 1.69915 1.82052 1.66984 2.20356 1.82615 1.43522 1.86194 2.19201 1.89162 1.84027 1.81057 1.66012 2.87815 1.83641 1.68719 1.93337 1.50410 2.15267 1.77268 2.26327 1.83465 1.86304 1.65381 1.73364 1.82912 2.87189 1.42217 2.15995 1.97760 2.22850 1.76282 1.86179 3.02680 2.94490 2.91671 3.36485 3.10118 2.99063 3.07961 2.96901 3.08391 3.01882 2.92107 3.13753 3.18217 3.18317 3.39114 3.25757 3.02098 3.10464 3.06208 3.35820 3.01187 3.15577 -0.58659 -2.10650 1.70454 1.25412 -0.26579 -2.73793 -0.25746 2.00202 -1.96380 1.44996 -2.57374 -0.25637 1.47767 -0.35961 2.81146 0.64707 -1.22142 0.51690 -1.31114 2.44898 0.62094 -0.73536 -2.42797 1.10790 -0.58470 2.98711 -1.34380 -1.47337 0.47891 2.98650 -0.91039 1.16165 -0.38646 1.99983 -2.21131 1.30820 -2.58869 -0.51665 -0.47663 -2.31962 1.20406 -0.63893 2.93850 1.09551 -2.01781 -0.19132 1.89501 -2.56168 -0.54957 1.27692 1.36814 -0.30130 -2.66447 1.94927 -0.41913 -2.08857 1.25824 -0.61416 -0.81232 -3.10426 0.94976 0.99147 -0.44796 -2.80993 2.86904 1.42962 -0.93235 -0.16779 1.59443 -1.25971 2.81629 0.69923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005099 0.000861 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.027621e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.4706108912 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) -0.0266864822 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978751 0.000000 0.977911 1.550372 0.000000 4.618477 4.983430 4.062345 0.000000 3.523456 3.952855 2.550307 3.693701 0.000000 4.241716 3.651402 4.502976 4.960335 6.123046 0.000000 5.719687 5.801215 5.243448 1.855277 4.967804 4.579259 0.000000 6.081667 6.101833 5.505490 2.381836 4.894247 4.964767 0.965130 0.000000 4.047977 3.771455 3.956821 3.216382 4.968301 1.826326 2.793853 3.224191 0.000000 3.442843 3.344277 3.439603 2.918150 4.708150 2.153545 3.024012 3.627601 0.981428 0.000000 5.113154 5.080950 4.740904 2.132323 4.881444 3.598652 0.982489 1.545062 1.823249 2.178524 0.000000 3.676290 3.322429 3.446925 3.289651 4.300295 2.148880 3.039912 3.226971 0.986042 1.553621 2.156652 0.000000 2.818706 3.196347 1.857802 3.143747 0.964682 5.181234 4.361226 4.393806 4.052789 3.764546 4.139115 3.412838 0.000000 3.160022 3.637875 2.314163 2.234767 1.566167 5.142599 3.671633 3.826424 3.780691 3.404292 3.571964 3.337034 0.987609 0.000000 4.093217 4.623943 3.533606 0.979566 3.247610 5.241033 2.821862 3.324123 3.652580 3.135161 2.960938 3.659179 2.741073 1.764849 0.000000 3.524479 4.054602 3.172192 1.539896 3.620123 4.622433 3.091019 3.745553 3.217735 2.500879 2.959800 3.360256 2.933070 2.092715 0.978178 0.000000 4.448480 3.739447 4.864259 5.864525 6.714531 0.982705 5.560321 5.930466 2.792393 3.004907 4.579696 2.993219 5.784765 5.851049 6.066246 5.392130 0.000000 5.285772 4.514472 5.636275 6.459282 7.323529 1.547637 5.917755 6.189636 3.268133 3.699931 4.942543 3.419386 6.418685 6.517187 6.761258 6.156996 0.965202 0.000000 2.731963 3.096962 2.920478 3.130292 4.546164 3.508915 4.081824 4.799778 2.796420 1.819694 3.528593 3.119771 3.678222 3.229547 2.798522 1.842449 4.074254 4.961183 0.000000 3.257328 3.624467 3.642121 3.896244 5.420263 3.855543 4.781076 5.574143 3.447747 2.483995 4.237836 3.909913 4.581348 4.131787 3.545578 2.567750 4.289579 5.205425 0.964707 0.000000 1.759510 2.200642 2.090885 3.610150 4.108598 3.587995 4.664166 5.255513 3.117777 2.238010 4.066365 3.169301 3.250065 3.048632 3.157038 2.307712 4.011509 4.926333 0.987852 1.567118 0.000000 3.535264 3.077109 3.069229 4.113306 3.481103 3.410787 4.169498 4.017521 2.778450 3.140404 3.524554 1.794010 2.791479 3.211900 4.302699 4.223620 3.945535 4.258271 4.208208 5.080374 3.872165 0.000000 3.075187 2.409571 2.836751 4.721655 3.872075 3.124624 4.890786 4.858009 2.999880 3.240249 4.145125 2.112711 3.144624 3.663910 4.788247 4.537426 3.444890 3.809240 4.143896 4.924600 3.652279 0.976775 0.000000 3.099738 2.897378 2.421363 3.617099 2.509315 3.985666 4.069156 3.954867 3.089382 3.203864 3.568107 2.178827 1.822793 2.330572 3.650435 3.665559 4.563229 5.013983 3.913295 4.837807 3.522190 0.978761 1.549382 0.000000 2.801451 1.826769 3.157212 5.883961 5.090773 2.959904 6.176891 6.349339 3.722189 3.714836 5.314286 3.198286 4.328472 4.826905 5.794426 5.265924 2.754068 3.253309 4.222205 4.715393 3.564624 2.818088 1.864771 3.210223 0.000000 3.455510 2.493577 3.863398 6.832009 5.762238 3.684471 7.108459 7.240507 4.633993 4.660713 6.241549 4.103607 5.081637 5.667761 6.722060 6.199185 3.276997 3.622023 5.112762 5.538951 4.408095 3.546302 2.572665 3.969138 0.964649 0.000000 3.300918 2.392972 3.720192 5.866443 5.681647 2.134423 5.950391 6.192758 3.280919 3.347590 5.021077 2.966903 4.835903 5.175369 5.879739 5.277218 1.784540 2.309781 4.070188 4.469770 3.596241 3.096034 2.269707 3.626453 0.984935 1.563863 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:-.8878,-2.1407,.9136;-1.62,-1.6821,.4537;-.1921,-2.245,.2343;2.9068,.3805,.1553;1.71,-2.7557,-1.386;-1.7907,1.9634,.3366;2.6875,2.0537,-.6156;2.7913,2.0139,-1.5743;-.021,1.6993,-.0292;.1532,1.1372,.7562;1.7169,2.038,-.4642;-.1803,1.0557,-.759;1.2336,-2.0452,-.9399;1.9051,-1.5289,-.4321;2.8399,-.4738,.6299;2.1139,-.3281,1.2691;-2.7496,1.8817,.5355;-3.1833,2.5242,-.0395;.4754,-.0765,2.0732;.2626,.0795,3.0011;-.0778,-.8401,1.7787;-.5468,-.1792,-2.0077;-1.3943,-.4518,-1.6058;.0912,-.8711,-1.7393;-2.8472,-.6842,-.4602;-3.7322,-.9979,-.6813;-2.952,.2269,-.101; 0.8841548 0.6167048 0.5177653 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.54D-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 -688.329221431412 -688.329221431 1 6.859586669266e+02 -2.847985121707e+03 8.632435981820e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.96D+01 1.30D+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= 1.18D+00 1.33D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.18D-02 1.17D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D-05 7.55D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.10D-08 2.13D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.09D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.54D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.113 0.226 99.078 -0.668 1.746 96.811 95.958 -0.159 91.172 -1.098 1.610 90.427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4553.600S Sat Oct 1 02:13:41 2022 -19.12951 -19.12848 -19.12830 -19.12581 -19.12288 -19.11917 -19.11522 -19.11478 -19.11442 -1.02902 -1.02117 -1.01727 -1.01488 -1.00920 -1.00671 -1.00015 -0.99295 -0.99223 -0.54652 -0.54356 -0.53679 -0.53195 -0.52962 -0.52686 -0.52388 -0.52135 -0.51938 -0.44562 -0.43236 -0.41007 -0.40864 -0.40236 -0.39189 -0.39082 -0.38348 -0.36737 -0.33170 -0.32950 -0.32738 -0.32508 -0.32258 -0.31909 -0.31824 -0.31642 -0.31523 0.00539 0.03748 0.04771 0.05233 0.07165 0.08403 0.09533 0.10326 0.10644 0.11764 0.12451 0.13466 0.13932 0.14656 0.15503 0.15647 0.16552 0.16635 0.17161 0.18090 0.18497 0.19501 0.20333 0.20819 0.21063 0.21665 0.21672 0.22733 0.23521 0.24204 0.24939 0.25380 0.26190 0.26434 0.26579 0.26965 0.27540 0.27981 0.28307 0.28620 0.28911 0.29479 0.30095 0.31976 0.33807 0.36058 0.38716 0.40214 0.42837 0.43798 0.45896 0.47465 0.50153 0.50814 0.51425 0.51870 0.53049 0.53803 0.54351 0.56265 0.57291 0.57602 0.58261 0.58965 0.61047 0.61408 0.63255 0.65538 0.66186 0.66692 0.68230 0.69451 0.91599 0.92419 0.95321 0.96135 0.96831 0.98234 0.99222 1.00763 1.01515 1.02359 1.03932 1.04185 1.05209 1.05534 1.06047 1.06422 1.07324 1.07402 1.08395 1.08817 1.09119 1.09654 1.11029 1.11364 1.13465 1.15051 1.21091 1.23836 1.24767 1.25396 1.26840 1.27602 1.29909 1.30011 1.31417 1.31501 1.33277 1.34141 1.35188 1.37611 1.38319 1.39806 1.41106 1.42213 1.44327 1.45989 1.46397 1.48948 1.50489 1.50822 1.52474 1.54773 1.55459 1.57288 1.57737 1.60206 1.60684 1.61900 1.63108 1.66150 1.68060 1.69910 1.71970 1.73147 1.73724 1.74865 1.76076 1.78089 1.79380 1.80685 1.82125 1.84928 2.02802 2.03320 2.04867 2.05900 2.07292 2.14663 2.18879 2.22705 2.29298 2.29622 2.34648 2.35957 2.36523 2.38318 2.41070 2.43737 2.45218 2.51319 2.52382 2.53255 2.55567 2.57788 2.59314 2.67836 2.69855 2.71135 2.71726 2.72753 2.73686 2.74484 2.76062 2.77993 2.81177 2.82802 2.85076 2.87370 3.06562 3.06805 3.07864 3.08954 3.10058 3.10475 3.12135 3.12443 3.13239 3.13925 3.14738 3.15416 3.17104 3.17608 3.18433 3.19293 3.21112 3.21516 3.30202 3.30962 3.31315 3.31740 3.32631 3.33623 3.35623 3.37303 3.39085 3.70227 3.70359 3.70872 3.71303 3.73115 3.73706 3.75183 3.75272 3.79625 3.90337 3.91522 3.92085 3.92614 3.92947 3.94229 3.94478 3.95226 3.96017 4.99352 5.00821 5.01267 5.01785 5.02694 5.03432 5.04313 5.06758 5.23091 5.34255 5.38498 5.40509 5.42287 5.43905 5.45971 5.46284 5.50836 5.51269 5.65080 5.65744 5.66452 5.67610 5.68403 5.68892 5.71086 5.77006 5.79298 49.86640 49.88147 49.90750 49.91475 49.92473 49.93407 49.94800 49.95166 49.99220 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 -0.736218 0.396920 0.365595 0.390994 0.360325 0.408461 -0.731282 0.314097 -0.796299 0.401630 0.408118 0.395947 -0.766187 0.397192 -0.739660 0.358206 -0.733650 0.321397 -0.758810 0.353029 0.386288 -0.732176 0.359235 0.378102 -0.768699 0.356968 0.410478 -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 0.026297 -0.009068 0.001278 -0.008670 0.009539 -0.003792 -0.019493 0.005161 -0.001253 -0.00000 -1.74469338e+00 -3.13755940e-01 -7.79139498e-01 1.03112778e+02 2.25896101e-01 9.90782020e+01 -6.68019221e-01 1.74649624e+00 9.68113251e+01 -12.9662 -8.0422 -0.0009 -0.0001 0.0009 5.4841 44.0667 51.3258 55.5761 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 43.8281 51.1142 55.5499 59.8339 66.7438 75.8576 88.9678 95.8703 132.5879 151.1207 164.9769 179.8264 184.9301 190.5353 200.2042 209.2012 211.3860 223.5743 228.2909 234.7359 239.9919 244.9194 248.4596 264.5365 265.5915 281.0821 400.0590 406.8201 420.8512 466.1462 474.5293 490.8798 522.1526 541.6576 574.1618 610.5886 622.2953 661.8025 696.0893 710.2749 725.4863 733.4482 742.9192 753.7396 792.8888 826.3151 854.4924 929.6441 1596.0381 1604.2751 1606.3943 1623.1952 1624.0715 1628.0747 1649.4764 1657.2475 1665.3070 3314.3432 3328.1497 3352.6831 3380.7634 3430.6814 3452.7483 3500.5752 3511.9382 3521.3356 3527.0923 3553.6705 3558.3596 3582.9641 3828.6027 3830.0010 3834.6472 3835.6306 3837.1287 5.9083 6.0860 6.1429 5.8417 6.2446 6.6228 6.3031 6.5901 1.3043 4.8082 2.1855 4.6677 3.5979 4.4805 4.3270 5.5549 5.6451 5.9882 1.7528 5.1894 6.5819 4.0459 4.9134 1.3153 1.2744 1.1601 1.0521 1.0557 1.0575 1.0848 1.0968 1.0381 1.0396 1.0347 1.0446 1.0359 1.0410 1.0468 1.0473 1.0355 1.0420 1.0511 1.0505 1.0562 1.0374 1.0364 1.0294 1.0294 1.0775 1.0752 1.0741 1.0728 1.0717 1.0722 1.0678 1.0689 1.0682 1.0651 1.0662 1.0620 1.0647 1.0650 1.0734 1.0575 1.0516 1.0587 1.0658 1.0762 1.0697 1.0805 1.0672 1.0673 1.0672 1.0671 1.0675 0.0067 0.0094 0.0112 0.0123 0.0164 0.0225 0.0294 0.0357 0.0135 0.0647 0.0350 0.0889 0.0725 0.0958 0.1022 0.1432 0.1486 0.1764 0.0538 0.1685 0.2234 0.1430 0.1787 0.0542 0.0530 0.0540 0.0992 0.1029 0.1104 0.1389 0.1455 0.1474 0.1670 0.1789 0.2029 0.2275 0.2375 0.2701 0.2990 0.3078 0.3231 0.3331 0.3416 0.3535 0.3843 0.4169 0.4428 0.5242 1.6172 1.6304 1.6330 1.6654 1.6655 1.6744 1.7118 1.7297 1.7454 6.8935 6.9580 7.0333 7.1696 7.3852 7.5392 7.6351 7.6421 7.7343 7.8122 8.0073 7.9801 8.1727 9.2168 9.2242 9.2461 9.2497 9.2606 4.3032 1.4232 4.3973 2.9914 5.3839 3.8694 9.7286 2.3054 63.2860 4.4890 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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:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; 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 CONF12 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 45 610.4706108912 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) -0.0266864822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978751 0.000000 0.977911 1.550372 0.000000 4.618477 4.983430 4.062345 0.000000 3.523456 3.952855 2.550307 3.693701 0.000000 4.241716 3.651402 4.502976 4.960335 6.123046 0.000000 5.719687 5.801215 5.243448 1.855277 4.967804 4.579259 0.000000 6.081667 6.101833 5.505490 2.381836 4.894247 4.964767 0.965130 0.000000 4.047977 3.771455 3.956821 3.216382 4.968301 1.826326 2.793853 3.224191 0.000000 3.442843 3.344277 3.439603 2.918150 4.708150 2.153545 3.024012 3.627601 0.981428 0.000000 5.113154 5.080950 4.740904 2.132323 4.881444 3.598652 0.982489 1.545062 1.823249 2.178524 0.000000 3.676290 3.322429 3.446925 3.289651 4.300295 2.148880 3.039912 3.226971 0.986042 1.553621 2.156652 0.000000 2.818706 3.196347 1.857802 3.143747 0.964682 5.181234 4.361226 4.393806 4.052789 3.764546 4.139115 3.412838 0.000000 3.160022 3.637875 2.314163 2.234767 1.566167 5.142599 3.671633 3.826424 3.780691 3.404292 3.571964 3.337034 0.987609 0.000000 4.093217 4.623943 3.533606 0.979566 3.247610 5.241033 2.821862 3.324123 3.652580 3.135161 2.960938 3.659179 2.741073 1.764849 0.000000 3.524479 4.054602 3.172192 1.539896 3.620123 4.622433 3.091019 3.745553 3.217735 2.500879 2.959800 3.360256 2.933070 2.092715 0.978178 0.000000 4.448480 3.739447 4.864259 5.864525 6.714531 0.982705 5.560321 5.930466 2.792393 3.004907 4.579696 2.993219 5.784765 5.851049 6.066246 5.392130 0.000000 5.285772 4.514472 5.636275 6.459282 7.323529 1.547637 5.917755 6.189636 3.268133 3.699931 4.942543 3.419386 6.418685 6.517187 6.761258 6.156996 0.965202 0.000000 2.731963 3.096962 2.920478 3.130292 4.546164 3.508915 4.081824 4.799778 2.796420 1.819694 3.528593 3.119771 3.678222 3.229547 2.798522 1.842449 4.074254 4.961183 0.000000 3.257328 3.624467 3.642121 3.896244 5.420263 3.855543 4.781076 5.574143 3.447747 2.483995 4.237836 3.909913 4.581348 4.131787 3.545578 2.567750 4.289579 5.205425 0.964707 0.000000 1.759510 2.200642 2.090885 3.610150 4.108598 3.587995 4.664166 5.255513 3.117777 2.238010 4.066365 3.169301 3.250065 3.048632 3.157038 2.307712 4.011509 4.926333 0.987852 1.567118 0.000000 3.535264 3.077109 3.069229 4.113306 3.481103 3.410787 4.169498 4.017521 2.778450 3.140404 3.524554 1.794010 2.791479 3.211900 4.302699 4.223620 3.945535 4.258271 4.208208 5.080374 3.872165 0.000000 3.075187 2.409571 2.836751 4.721655 3.872075 3.124624 4.890786 4.858009 2.999880 3.240249 4.145125 2.112711 3.144624 3.663910 4.788247 4.537426 3.444890 3.809240 4.143896 4.924600 3.652279 0.976775 0.000000 3.099738 2.897378 2.421363 3.617099 2.509315 3.985666 4.069156 3.954867 3.089382 3.203864 3.568107 2.178827 1.822793 2.330572 3.650435 3.665559 4.563229 5.013983 3.913295 4.837807 3.522190 0.978761 1.549382 0.000000 2.801451 1.826769 3.157212 5.883961 5.090773 2.959904 6.176891 6.349339 3.722189 3.714836 5.314286 3.198286 4.328472 4.826905 5.794426 5.265924 2.754068 3.253309 4.222205 4.715393 3.564624 2.818088 1.864771 3.210223 0.000000 3.455510 2.493577 3.863398 6.832009 5.762238 3.684471 7.108459 7.240507 4.633993 4.660713 6.241549 4.103607 5.081637 5.667761 6.722060 6.199185 3.276997 3.622023 5.112762 5.538951 4.408095 3.546302 2.572665 3.969138 0.964649 0.000000 3.300918 2.392972 3.720192 5.866443 5.681647 2.134423 5.950391 6.192758 3.280919 3.347590 5.021077 2.966903 4.835903 5.175369 5.879739 5.277218 1.784540 2.309781 4.070188 4.469770 3.596241 3.096034 2.269707 3.626453 0.984935 1.563863 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:-.8878,-2.1407,.9136;-1.62,-1.6821,.4537;-.1921,-2.245,.2343;2.9068,.3805,.1553;1.71,-2.7557,-1.386;-1.7907,1.9634,.3366;2.6875,2.0537,-.6156;2.7913,2.0139,-1.5743;-.021,1.6993,-.0292;.1532,1.1372,.7562;1.7169,2.038,-.4642;-.1803,1.0557,-.759;1.2336,-2.0452,-.9399;1.9051,-1.5289,-.4321;2.8399,-.4738,.6299;2.1139,-.3281,1.2691;-2.7496,1.8817,.5355;-3.1833,2.5242,-.0395;.4754,-.0765,2.0732;.2626,.0795,3.0011;-.0778,-.8401,1.7787;-.5468,-.1792,-2.0077;-1.3943,-.4518,-1.6058;.0912,-.8711,-1.7393;-2.8472,-.6842,-.4602;-3.7322,-.9979,-.6813;-2.952,.2269,-.101; 0.8841548 0.6167048 0.5177653 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.54D-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 -688.329221431401 -688.329221431 1 6.859586717539e+02 -2.847985123142e+03 8.632435947898e+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. PT117.800S Sat Oct 1 02:13:58 2022 -19.12951 -19.12848 -19.12830 -19.12581 -19.12288 -19.11917 -19.11522 -19.11478 -19.11442 -1.02902 -1.02117 -1.01728 -1.01488 -1.00920 -1.00671 -1.00015 -0.99295 -0.99223 -0.54652 -0.54356 -0.53679 -0.53195 -0.52962 -0.52686 -0.52388 -0.52135 -0.51938 -0.44562 -0.43236 -0.41007 -0.40864 -0.40236 -0.39189 -0.39082 -0.38348 -0.36737 -0.33170 -0.32950 -0.32738 -0.32508 -0.32258 -0.31909 -0.31824 -0.31642 -0.31523 0.00539 0.03748 0.04771 0.05233 0.07165 0.08403 0.09533 0.10326 0.10644 0.11764 0.12451 0.13466 0.13932 0.14656 0.15503 0.15647 0.16552 0.16635 0.17161 0.18090 0.18497 0.19501 0.20333 0.20819 0.21063 0.21665 0.21672 0.22733 0.23521 0.24204 0.24939 0.25380 0.26190 0.26434 0.26579 0.26965 0.27540 0.27981 0.28307 0.28620 0.28911 0.29479 0.30095 0.31976 0.33807 0.36058 0.38716 0.40214 0.42837 0.43798 0.45896 0.47465 0.50153 0.50814 0.51425 0.51870 0.53049 0.53803 0.54351 0.56265 0.57291 0.57602 0.58261 0.58965 0.61047 0.61408 0.63255 0.65538 0.66186 0.66692 0.68230 0.69451 0.91599 0.92419 0.95321 0.96135 0.96831 0.98234 0.99222 1.00763 1.01515 1.02359 1.03932 1.04185 1.05209 1.05534 1.06047 1.06422 1.07324 1.07402 1.08395 1.08817 1.09119 1.09654 1.11029 1.11364 1.13465 1.15051 1.21091 1.23836 1.24767 1.25396 1.26840 1.27602 1.29909 1.30011 1.31417 1.31501 1.33277 1.34141 1.35188 1.37611 1.38319 1.39806 1.41106 1.42213 1.44327 1.45989 1.46397 1.48948 1.50489 1.50822 1.52474 1.54773 1.55459 1.57288 1.57737 1.60206 1.60684 1.61900 1.63108 1.66150 1.68060 1.69910 1.71970 1.73147 1.73724 1.74865 1.76076 1.78089 1.79380 1.80685 1.82125 1.84928 2.02802 2.03320 2.04867 2.05900 2.07292 2.14663 2.18879 2.22705 2.29298 2.29622 2.34648 2.35957 2.36523 2.38318 2.41070 2.43737 2.45218 2.51319 2.52382 2.53255 2.55567 2.57788 2.59314 2.67836 2.69855 2.71135 2.71726 2.72753 2.73686 2.74484 2.76062 2.77993 2.81177 2.82802 2.85076 2.87370 3.06562 3.06805 3.07864 3.08954 3.10058 3.10475 3.12135 3.12443 3.13239 3.13925 3.14738 3.15416 3.17104 3.17608 3.18433 3.19293 3.21112 3.21516 3.30202 3.30962 3.31315 3.31740 3.32631 3.33623 3.35623 3.37303 3.39085 3.70227 3.70359 3.70872 3.71303 3.73115 3.73706 3.75183 3.75272 3.79625 3.90337 3.91522 3.92085 3.92614 3.92947 3.94229 3.94478 3.95226 3.96017 4.99352 5.00821 5.01267 5.01785 5.02694 5.03432 5.04313 5.06758 5.23091 5.34255 5.38498 5.40509 5.42287 5.43905 5.45971 5.46284 5.50836 5.51269 5.65080 5.65744 5.66452 5.67610 5.68403 5.68892 5.71086 5.77006 5.79298 49.86640 49.88147 49.90750 49.91475 49.92473 49.93407 49.94800 49.95166 49.99220 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 -0.736218 0.396920 0.365595 0.390994 0.360325 0.408461 -0.731283 0.314097 -0.796299 0.401630 0.408118 0.395947 -0.766187 0.397192 -0.739661 0.358206 -0.733650 0.321397 -0.758810 0.353029 0.386288 -0.732176 0.359235 0.378102 -0.768699 0.356968 0.410478 -0.00000 -4.4346 -0.7975 -1.9804 4.9217 -58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549 1.9624 -3.8198 1.8574 -8.2807 -2.3024 3.4549 -122.1149 -9.5651 41.4941 -10.6590 -11.9752 -59.1733 21.5713 4.6241 -38.6310 6.3419 -1345.7310 -901.9575 -469.9243 -24.2066 6.2946 -162.7573 50.2386 -33.0345 6.0037 -355.1127 -317.6757 -222.3532 -12.1929 0.9881 18.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3292214 RMSD=8.439e-10 Dipole=1.5422802,-0.7849126,0.8687579 Quadrupole=4.6287754,-5.668064,1.0392886,4.3011345,-2.0670163,-1.8417258 PG=C01 [X(H18O9)] 0 0.3395645134 -2.2911431525 -0.936749466 0 1.1368116135 -2.0542401629 -0.4207762341 0 -0.4008064673 -2.2136620326 -0.302591066 0 -2.6786730098 1.1499152082 -0.320558865 0 -2.4704171308 -2.2154091584 1.1876349597 0 2.272942129 1.4074606016 -0.1787656213 0 -2.0680360843 2.6900824592 0.514342667 0 -2.2401853706 2.6656199088 1.4636799982 0 0.477589226 1.6258926146 0.0751285186 0 0.2096833244 1.1434122185 -0.7364377464 0 -1.1296768455 2.4149539709 0.4190971375 0 0.4107437975 0.9524140788 0.7922322284 0 -1.79297841 -1.6535543072 0.7926561943 0 -2.2668990808 -0.9675581534 0.2633365431 0 -2.8133532843 0.3163917329 -0.8171971368 0 -2.0353454828 0.2699911445 -1.4082827687 0 3.1853426299 1.0726851063 -0.3242330578 0 3.7377575129 1.5655857943 0.2950413469 0 -0.3412240551 0.0814671759 -2.1075900047 0 -0.0350505759 0.1879096492 -3.0162081889 0 -0.0336951733 -0.8074644551 -1.8058001245 0 0.3507890053 -0.3538745386 2.0204373141 0 1.1179326154 -0.839340345 1.6600156893 0 -0.4310771715 -0.8436800815 1.6937135781 0 2.5255812091 -1.4386398586 0.5938379628 0 3.2775712563 -1.9830302449 0.855939766 0 2.8942715663 -0.5845326383 0.2703167823 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; 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 CONF12 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 45 610.4706108912 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) -0.0266864822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978751 0.000000 0.977911 1.550372 0.000000 4.618477 4.983430 4.062345 0.000000 3.523456 3.952855 2.550307 3.693701 0.000000 4.241716 3.651402 4.502976 4.960335 6.123046 0.000000 5.719687 5.801215 5.243448 1.855277 4.967804 4.579259 0.000000 6.081667 6.101833 5.505490 2.381836 4.894247 4.964767 0.965130 0.000000 4.047977 3.771455 3.956821 3.216382 4.968301 1.826326 2.793853 3.224191 0.000000 3.442843 3.344277 3.439603 2.918150 4.708150 2.153545 3.024012 3.627601 0.981428 0.000000 5.113154 5.080950 4.740904 2.132323 4.881444 3.598652 0.982489 1.545062 1.823249 2.178524 0.000000 3.676290 3.322429 3.446925 3.289651 4.300295 2.148880 3.039912 3.226971 0.986042 1.553621 2.156652 0.000000 2.818706 3.196347 1.857802 3.143747 0.964682 5.181234 4.361226 4.393806 4.052789 3.764546 4.139115 3.412838 0.000000 3.160022 3.637875 2.314163 2.234767 1.566167 5.142599 3.671633 3.826424 3.780691 3.404292 3.571964 3.337034 0.987609 0.000000 4.093217 4.623943 3.533606 0.979566 3.247610 5.241033 2.821862 3.324123 3.652580 3.135161 2.960938 3.659179 2.741073 1.764849 0.000000 3.524479 4.054602 3.172192 1.539896 3.620123 4.622433 3.091019 3.745553 3.217735 2.500879 2.959800 3.360256 2.933070 2.092715 0.978178 0.000000 4.448480 3.739447 4.864259 5.864525 6.714531 0.982705 5.560321 5.930466 2.792393 3.004907 4.579696 2.993219 5.784765 5.851049 6.066246 5.392130 0.000000 5.285772 4.514472 5.636275 6.459282 7.323529 1.547637 5.917755 6.189636 3.268133 3.699931 4.942543 3.419386 6.418685 6.517187 6.761258 6.156996 0.965202 0.000000 2.731963 3.096962 2.920478 3.130292 4.546164 3.508915 4.081824 4.799778 2.796420 1.819694 3.528593 3.119771 3.678222 3.229547 2.798522 1.842449 4.074254 4.961183 0.000000 3.257328 3.624467 3.642121 3.896244 5.420263 3.855543 4.781076 5.574143 3.447747 2.483995 4.237836 3.909913 4.581348 4.131787 3.545578 2.567750 4.289579 5.205425 0.964707 0.000000 1.759510 2.200642 2.090885 3.610150 4.108598 3.587995 4.664166 5.255513 3.117777 2.238010 4.066365 3.169301 3.250065 3.048632 3.157038 2.307712 4.011509 4.926333 0.987852 1.567118 0.000000 3.535264 3.077109 3.069229 4.113306 3.481103 3.410787 4.169498 4.017521 2.778450 3.140404 3.524554 1.794010 2.791479 3.211900 4.302699 4.223620 3.945535 4.258271 4.208208 5.080374 3.872165 0.000000 3.075187 2.409571 2.836751 4.721655 3.872075 3.124624 4.890786 4.858009 2.999880 3.240249 4.145125 2.112711 3.144624 3.663910 4.788247 4.537426 3.444890 3.809240 4.143896 4.924600 3.652279 0.976775 0.000000 3.099738 2.897378 2.421363 3.617099 2.509315 3.985666 4.069156 3.954867 3.089382 3.203864 3.568107 2.178827 1.822793 2.330572 3.650435 3.665559 4.563229 5.013983 3.913295 4.837807 3.522190 0.978761 1.549382 0.000000 2.801451 1.826769 3.157212 5.883961 5.090773 2.959904 6.176891 6.349339 3.722189 3.714836 5.314286 3.198286 4.328472 4.826905 5.794426 5.265924 2.754068 3.253309 4.222205 4.715393 3.564624 2.818088 1.864771 3.210223 0.000000 3.455510 2.493577 3.863398 6.832009 5.762238 3.684471 7.108459 7.240507 4.633993 4.660713 6.241549 4.103607 5.081637 5.667761 6.722060 6.199185 3.276997 3.622023 5.112762 5.538951 4.408095 3.546302 2.572665 3.969138 0.964649 0.000000 3.300918 2.392972 3.720192 5.866443 5.681647 2.134423 5.950391 6.192758 3.280919 3.347590 5.021077 2.966903 4.835903 5.175369 5.879739 5.277218 1.784540 2.309781 4.070188 4.469770 3.596241 3.096034 2.269707 3.626453 0.984935 1.563863 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:-.8878,-2.1407,.9136;-1.62,-1.6821,.4537;-.1921,-2.245,.2343;2.9068,.3805,.1553;1.71,-2.7557,-1.386;-1.7907,1.9634,.3366;2.6875,2.0537,-.6156;2.7913,2.0139,-1.5743;-.021,1.6993,-.0292;.1532,1.1372,.7562;1.7169,2.038,-.4642;-.1803,1.0557,-.759;1.2336,-2.0452,-.9399;1.9051,-1.5289,-.4321;2.8399,-.4738,.6299;2.1139,-.3281,1.2691;-2.7496,1.8817,.5355;-3.1833,2.5242,-.0395;.4754,-.0765,2.0732;.2626,.0795,3.0011;-.0778,-.8401,1.7787;-.5468,-.1792,-2.0077;-1.3943,-.4518,-1.6058;.0912,-.8711,-1.7393;-2.8472,-.6842,-.4602;-3.7322,-.9979,-.6813;-2.952,.2269,-.101; 0.8841548 0.6167048 0.5177653 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.54D-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 -688.329221431401 -688.329221431 1 6.859586717539e+02 -2.847985123142e+03 8.632435947898e+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 7.8445 158.05 0.0184 0.000 45 46 0.69143 -688.040940558 2 Singlet-A 7.9092 156.76 0.0341 0.000 43 46 0.34673 44 46 0.57941 44 47 -0.11111 3 Singlet-A 7.9296 156.36 0.0460 0.000 41 46 -0.10199 42 46 -0.13807 43 46 0.57104 44 46 -0.32797 44 47 0.12328 4 Singlet-A 7.9649 155.66 0.0640 0.000 42 46 0.67156 5 Singlet-A 8.0532 153.96 0.1321 0.000 40 47 0.10726 41 46 0.64412 43 46 0.13402 6 Singlet-A 8.0779 153.49 0.0187 0.000 39 46 0.14395 40 46 0.64813 41 47 0.12181 7 Singlet-A 8.1498 152.13 0.0250 0.000 37 47 -0.10006 39 46 0.65108 40 46 -0.13493 8 Singlet-A 8.2138 150.95 0.1608 0.000 38 46 0.66485 9 Singlet-A 8.2743 149.84 0.1389 0.000 37 46 0.65997 37 47 0.11124 39 47 -0.14119 10 Singlet-A 8.8370 140.30 0.0010 0.000 42 47 0.13377 44 47 -0.13722 45 47 0.66848 11 Singlet-A 8.8460 140.16 0.0201 0.000 41 46 0.14876 41 47 0.14987 41 48 0.12627 41 49 0.10563 43 47 0.12835 44 46 0.16843 44 47 0.50814 44 48 0.18790 44 49 0.14833 45 47 0.14019 12 Singlet-A 8.9247 138.92 0.0194 0.000 40 46 0.15204 40 47 -0.22981 41 47 -0.26560 42 47 0.12779 43 47 0.50343 13 Singlet-A 8.9821 138.03 0.0090 0.000 41 47 -0.25698 42 47 0.45553 43 47 -0.30180 44 47 0.23693 44 48 -0.10096 14 Singlet-A 8.9936 137.86 0.0193 0.000 41 47 0.34208 42 47 0.47381 43 47 0.11236 44 47 -0.22912 44 48 0.10246 15 Singlet-A 9.0540 136.94 0.0279 0.000 37 46 0.13807 38 47 0.12469 39 47 0.16682 39 48 -0.10709 40 47 0.46073 43 47 0.20592 44 47 0.13177 44 48 -0.13471 45 48 -0.23636 16 Singlet-A 9.0805 136.54 0.0124 0.000 37 46 -0.11436 39 47 -0.29712 39 48 0.11877 40 47 0.25766 43 47 0.17428 44 47 0.10711 45 48 0.44080 17 Singlet-A 9.1048 136.17 0.0238 0.000 37 46 0.13099 37 47 -0.14078 39 47 0.38292 39 48 -0.13439 45 48 0.47045 18 Singlet-A 9.1272 135.84 0.0048 0.000 37 47 0.39068 37 50 -0.10837 39 46 0.16319 39 48 -0.23951 40 48 -0.16132 42 48 0.12901 43 48 0.29093 44 48 -0.13395 19 Singlet-A 9.1452 135.57 0.0011 0.000 36 46 0.21309 38 49 0.13141 39 47 0.14547 39 48 -0.11543 41 47 -0.12422 41 48 -0.21265 42 49 0.12921 44 48 0.46458 45 49 -0.12443 20 Singlet-A 9.1728 135.16 0.0604 0.000 37 47 -0.16596 40 48 0.12003 40 49 0.10151 41 47 -0.22114 41 49 -0.10356 42 48 0.10439 43 48 0.36664 43 49 0.16857 44 48 0.26975 44 49 0.13898 45 49 0.23920 PT3915S Sat Oct 1 02:22:27 2022 -19.12951 -19.12848 -19.12830 -19.12581 -19.12288 -19.11917 -19.11522 -19.11478 -19.11442 -1.02902 -1.02117 -1.01728 -1.01488 -1.00920 -1.00671 -1.00015 -0.99295 -0.99223 -0.54652 -0.54356 -0.53679 -0.53195 -0.52962 -0.52686 -0.52388 -0.52135 -0.51938 -0.44562 -0.43236 -0.41007 -0.40864 -0.40236 -0.39189 -0.39082 -0.38348 -0.36737 -0.33170 -0.32950 -0.32738 -0.32508 -0.32258 -0.31909 -0.31824 -0.31642 -0.31523 0.00539 0.03748 0.04771 0.05233 0.07165 0.08403 0.09533 0.10326 0.10644 0.11764 0.12451 0.13466 0.13932 0.14656 0.15503 0.15647 0.16552 0.16635 0.17161 0.18090 0.18497 0.19501 0.20333 0.20819 0.21063 0.21665 0.21672 0.22733 0.23521 0.24204 0.24939 0.25380 0.26190 0.26434 0.26579 0.26965 0.27540 0.27981 0.28307 0.28620 0.28911 0.29479 0.30095 0.31976 0.33807 0.36058 0.38716 0.40214 0.42837 0.43798 0.45896 0.47465 0.50153 0.50814 0.51425 0.51870 0.53049 0.53803 0.54351 0.56265 0.57291 0.57602 0.58261 0.58965 0.61047 0.61408 0.63255 0.65538 0.66186 0.66692 0.68230 0.69451 0.91599 0.92419 0.95321 0.96135 0.96831 0.98234 0.99222 1.00763 1.01515 1.02359 1.03932 1.04185 1.05209 1.05534 1.06047 1.06422 1.07324 1.07402 1.08395 1.08817 1.09119 1.09654 1.11029 1.11364 1.13465 1.15051 1.21091 1.23836 1.24767 1.25396 1.26840 1.27602 1.29909 1.30011 1.31417 1.31501 1.33277 1.34141 1.35188 1.37611 1.38319 1.39806 1.41106 1.42213 1.44327 1.45989 1.46397 1.48948 1.50489 1.50822 1.52474 1.54773 1.55459 1.57288 1.57737 1.60206 1.60684 1.61900 1.63108 1.66150 1.68060 1.69910 1.71970 1.73147 1.73724 1.74865 1.76076 1.78089 1.79380 1.80685 1.82125 1.84928 2.02802 2.03320 2.04867 2.05900 2.07292 2.14663 2.18879 2.22705 2.29298 2.29622 2.34648 2.35957 2.36523 2.38318 2.41070 2.43737 2.45218 2.51319 2.52382 2.53255 2.55567 2.57788 2.59314 2.67836 2.69855 2.71135 2.71726 2.72753 2.73686 2.74484 2.76062 2.77993 2.81177 2.82802 2.85076 2.87370 3.06562 3.06805 3.07864 3.08954 3.10058 3.10475 3.12135 3.12443 3.13239 3.13925 3.14738 3.15416 3.17104 3.17608 3.18433 3.19293 3.21112 3.21516 3.30202 3.30962 3.31315 3.31740 3.32631 3.33623 3.35623 3.37303 3.39085 3.70227 3.70359 3.70872 3.71303 3.73115 3.73706 3.75183 3.75272 3.79625 3.90337 3.91522 3.92085 3.92614 3.92947 3.94229 3.94478 3.95226 3.96017 4.99352 5.00821 5.01267 5.01785 5.02694 5.03432 5.04313 5.06758 5.23091 5.34255 5.38498 5.40509 5.42287 5.43905 5.45971 5.46284 5.50836 5.51269 5.65080 5.65744 5.66452 5.67610 5.68403 5.68892 5.71086 5.77006 5.79298 49.86640 49.88147 49.90750 49.91475 49.92473 49.93407 49.94800 49.95166 49.99220 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 -0.736218 0.396920 0.365595 0.390994 0.360325 0.408461 -0.731283 0.314097 -0.796299 0.401630 0.408118 0.395947 -0.766187 0.397192 -0.739661 0.358206 -0.733650 0.321397 -0.758810 0.353029 0.386288 -0.732176 0.359235 0.378102 -0.768699 0.356968 0.410478 -0.00000 -4.4346 -0.7975 -1.9804 4.9217 -58.9682 -64.7504 -59.0731 -8.2807 -2.3024 3.4549 1.9624 -3.8198 1.8574 -8.2807 -2.3024 3.4549 -122.1149 -9.5651 41.4941 -10.6590 -11.9752 -59.1733 21.5713 4.6241 -38.6310 6.3419 -1345.7310 -901.9575 -469.9243 -24.2066 6.2946 -162.7573 50.2386 -33.0345 6.0037 -355.1127 -317.6757 -222.3532 -12.1929 0.9881 18.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3292214 RMSD=8.439e-10 PG=C01 [X(H18O9)] 0 0.3395645134 -2.2911431525 -0.936749466 0 1.1368116135 -2.0542401629 -0.4207762341 0 -0.4008064673 -2.2136620326 -0.302591066 0 -2.6786730098 1.1499152082 -0.320558865 0 -2.4704171308 -2.2154091584 1.1876349597 0 2.272942129 1.4074606016 -0.1787656213 0 -2.0680360843 2.6900824592 0.514342667 0 -2.2401853706 2.6656199088 1.4636799982 0 0.477589226 1.6258926146 0.0751285186 0 0.2096833244 1.1434122185 -0.7364377464 0 -1.1296768455 2.4149539709 0.4190971375 0 0.4107437975 0.9524140788 0.7922322284 0 -1.79297841 -1.6535543072 0.7926561943 0 -2.2668990808 -0.9675581534 0.2633365431 0 -2.8133532843 0.3163917329 -0.8171971368 0 -2.0353454828 0.2699911445 -1.4082827687 0 3.1853426299 1.0726851063 -0.3242330578 0 3.7377575129 1.5655857943 0.2950413469 0 -0.3412240551 0.0814671759 -2.1075900047 0 -0.0350505759 0.1879096492 -3.0162081889 0 -0.0336951733 -0.8074644551 -1.8058001245 0 0.3507890053 -0.3538745386 2.0204373141 0 1.1179326154 -0.839340345 1.6600156893 0 -0.4310771715 -0.8436800815 1.6937135781 0 2.5255812091 -1.4386398586 0.5938379628 0 3.2775712563 -1.9830302449 0.855939766 0 2.8942715663 -0.5845326383 0.2703167823 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3396,-2.2911,-.9367;1.1368,-2.0542,-.4208;-.4008,-2.2137,-.3026;-2.6787,1.1499,-.3206;-2.4704,-2.2154,1.1876;2.2729,1.4075,-.1788;-2.068,2.6901,.5143;-2.2402,2.6656,1.4637;.4776,1.6259,.0751;.2097,1.1434,-.7364;-1.1297,2.415,.4191;.4107,.9524,.7922;-1.793,-1.6536,.7927;-2.2669,-.9676,.2633;-2.8134,.3164,-.8172;-2.0353,.27,-1.4083;3.1853,1.0727,-.3242;3.7378,1.5656,.295;-.3412,.0815,-2.1076;-.0351,.1879,-3.0162;-.0337,-.8075,-1.8058;.3508,-.3539,2.0204;1.1179,-.8393,1.66;-.4311,-.8437,1.6937;2.5256,-1.4386,.5938;3.2776,-1.983,.8559;2.8943,-.5845,.2703; 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 CONF12 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 45 610.4706108912 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) -0.0266864822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978751 0.000000 0.977911 1.550372 0.000000 4.618477 4.983430 4.062345 0.000000 3.523456 3.952855 2.550307 3.693701 0.000000 4.241716 3.651402 4.502976 4.960335 6.123046 0.000000 5.719687 5.801215 5.243448 1.855277 4.967804 4.579259 0.000000 6.081667 6.101833 5.505490 2.381836 4.894247 4.964767 0.965130 0.000000 4.047977 3.771455 3.956821 3.216382 4.968301 1.826326 2.793853 3.224191 0.000000 3.442843 3.344277 3.439603 2.918150 4.708150 2.153545 3.024012 3.627601 0.981428 0.000000 5.113154 5.080950 4.740904 2.132323 4.881444 3.598652 0.982489 1.545062 1.823249 2.178524 0.000000 3.676290 3.322429 3.446925 3.289651 4.300295 2.148880 3.039912 3.226971 0.986042 1.553621 2.156652 0.000000 2.818706 3.196347 1.857802 3.143747 0.964682 5.181234 4.361226 4.393806 4.052789 3.764546 4.139115 3.412838 0.000000 3.160022 3.637875 2.314163 2.234767 1.566167 5.142599 3.671633 3.826424 3.780691 3.404292 3.571964 3.337034 0.987609 0.000000 4.093217 4.623943 3.533606 0.979566 3.247610 5.241033 2.821862 3.324123 3.652580 3.135161 2.960938 3.659179 2.741073 1.764849 0.000000 3.524479 4.054602 3.172192 1.539896 3.620123 4.622433 3.091019 3.745553 3.217735 2.500879 2.959800 3.360256 2.933070 2.092715 0.978178 0.000000 4.448480 3.739447 4.864259 5.864525 6.714531 0.982705 5.560321 5.930466 2.792393 3.004907 4.579696 2.993219 5.784765 5.851049 6.066246 5.392130 0.000000 5.285772 4.514472 5.636275 6.459282 7.323529 1.547637 5.917755 6.189636 3.268133 3.699931 4.942543 3.419386 6.418685 6.517187 6.761258 6.156996 0.965202 0.000000 2.731963 3.096962 2.920478 3.130292 4.546164 3.508915 4.081824 4.799778 2.796420 1.819694 3.528593 3.119771 3.678222 3.229547 2.798522 1.842449 4.074254 4.961183 0.000000 3.257328 3.624467 3.642121 3.896244 5.420263 3.855543 4.781076 5.574143 3.447747 2.483995 4.237836 3.909913 4.581348 4.131787 3.545578 2.567750 4.289579 5.205425 0.964707 0.000000 1.759510 2.200642 2.090885 3.610150 4.108598 3.587995 4.664166 5.255513 3.117777 2.238010 4.066365 3.169301 3.250065 3.048632 3.157038 2.307712 4.011509 4.926333 0.987852 1.567118 0.000000 3.535264 3.077109 3.069229 4.113306 3.481103 3.410787 4.169498 4.017521 2.778450 3.140404 3.524554 1.794010 2.791479 3.211900 4.302699 4.223620 3.945535 4.258271 4.208208 5.080374 3.872165 0.000000 3.075187 2.409571 2.836751 4.721655 3.872075 3.124624 4.890786 4.858009 2.999880 3.240249 4.145125 2.112711 3.144624 3.663910 4.788247 4.537426 3.444890 3.809240 4.143896 4.924600 3.652279 0.976775 0.000000 3.099738 2.897378 2.421363 3.617099 2.509315 3.985666 4.069156 3.954867 3.089382 3.203864 3.568107 2.178827 1.822793 2.330572 3.650435 3.665559 4.563229 5.013983 3.913295 4.837807 3.522190 0.978761 1.549382 0.000000 2.801451 1.826769 3.157212 5.883961 5.090773 2.959904 6.176891 6.349339 3.722189 3.714836 5.314286 3.198286 4.328472 4.826905 5.794426 5.265924 2.754068 3.253309 4.222205 4.715393 3.564624 2.818088 1.864771 3.210223 0.000000 3.455510 2.493577 3.863398 6.832009 5.762238 3.684471 7.108459 7.240507 4.633993 4.660713 6.241549 4.103607 5.081637 5.667761 6.722060 6.199185 3.276997 3.622023 5.112762 5.538951 4.408095 3.546302 2.572665 3.969138 0.964649 0.000000 3.300918 2.392972 3.720192 5.866443 5.681647 2.134423 5.950391 6.192758 3.280919 3.347590 5.021077 2.966903 4.835903 5.175369 5.879739 5.277218 1.784540 2.309781 4.070188 4.469770 3.596241 3.096034 2.269707 3.626453 0.984935 1.563863 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:-.8878,-2.1407,.9136;-1.62,-1.6821,.4537;-.1921,-2.245,.2343;2.9068,.3805,.1553;1.71,-2.7557,-1.386;-1.7907,1.9634,.3366;2.6875,2.0537,-.6156;2.7913,2.0139,-1.5743;-.021,1.6993,-.0292;.1532,1.1372,.7562;1.7169,2.038,-.4642;-.1803,1.0557,-.759;1.2336,-2.0452,-.9399;1.9051,-1.5289,-.4321;2.8399,-.4738,.6299;2.1139,-.3281,1.2691;-2.7496,1.8817,.5355;-3.1833,2.5242,-.0395;.4754,-.0765,2.0732;.2626,.0795,3.0011;-.0778,-.8401,1.7787;-.5468,-.1792,-2.0077;-1.3943,-.4518,-1.6058;.0912,-.8711,-1.7393;-2.8472,-.6842,-.4602;-3.7322,-.9979,-.6813;-2.952,.2269,-.101; 0.8841548 0.6167048 0.5177653 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= 9.25D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336266116943 -688.353565949239 -0.017299832296 -688.353641691631 -0.000075742393 -688.353655883749 -0.000014192118 -688.353663485592 -0.000007601843 -688.353663540406 -0.000000054814 -688.353663559920 -0.000000019513 -688.353663560205 -0.000000000285 -688.353663560 8 6.858961372815e+02 -2.848195859146e+03 8.634924231367e+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. PT1139.900S Sat Oct 1 02:24:57 2022 -19.12919 -19.12814 -19.12799 -19.12558 -19.12267 -19.11881 -19.11518 -19.11466 -19.11429 -1.02801 -1.02022 -1.01629 -1.01387 -1.00811 -1.00555 -0.99909 -0.99188 -0.99105 -0.54546 -0.54250 -0.53571 -0.53074 -0.52842 -0.52575 -0.52274 -0.52027 -0.51828 -0.44568 -0.43239 -0.41025 -0.40860 -0.40251 -0.39212 -0.39093 -0.38357 -0.36760 -0.33201 -0.32972 -0.32762 -0.32527 -0.32281 -0.31934 -0.31828 -0.31667 -0.31542 0.00443 0.03577 0.04618 0.05036 0.06961 0.08293 0.09377 0.10218 0.10539 0.11681 0.12336 0.13355 0.13785 0.14506 0.15341 0.15447 0.16387 0.16427 0.17008 0.17886 0.18281 0.19231 0.20162 0.20481 0.20616 0.21256 0.21425 0.22181 0.23111 0.23838 0.24418 0.25140 0.25826 0.25986 0.26254 0.26644 0.27211 0.27658 0.28107 0.28342 0.28397 0.29106 0.29492 0.30652 0.32265 0.34937 0.36485 0.37950 0.40650 0.42378 0.44789 0.45586 0.47255 0.48614 0.48710 0.50047 0.50423 0.50638 0.51825 0.52204 0.53033 0.53700 0.54433 0.55063 0.55389 0.56148 0.57407 0.57989 0.58533 0.60067 0.60945 0.62104 0.63983 0.65697 0.66112 0.67169 0.68566 0.69213 0.70106 0.70702 0.71894 0.72112 0.73201 0.74142 0.74583 0.75852 0.77255 0.78361 0.79172 0.81191 0.82394 0.83860 0.84708 0.85603 0.86084 0.86949 0.87442 0.87573 0.88596 0.89431 0.89975 0.90720 0.92229 0.93244 0.93583 0.94280 0.94710 0.95337 0.96523 0.97235 0.98359 0.99099 0.99179 1.00890 1.01110 1.01870 1.02267 1.02880 1.03793 1.04139 1.04357 1.05377 1.06726 1.07108 1.07603 1.08867 1.09371 1.10059 1.10622 1.11236 1.12414 1.13523 1.14067 1.16310 1.16617 1.17478 1.18194 1.19993 1.20590 1.21065 1.22360 1.23112 1.25036 1.25886 1.27309 1.28470 1.29030 1.29765 1.31112 1.32280 1.32725 1.33561 1.34673 1.36597 1.37704 1.38495 1.38737 1.39988 1.41055 1.43087 1.43919 1.45158 1.45654 1.47449 1.48529 1.52040 1.53467 1.54262 1.55110 1.55233 1.56130 1.56513 1.59287 1.59913 1.61297 1.63086 1.64225 1.64789 1.70467 1.71063 1.73638 1.76388 1.78331 1.80660 1.82110 1.86005 1.87396 1.90748 1.93223 1.95617 1.99276 2.00910 2.01932 2.05257 2.07358 2.11462 2.13784 2.18431 2.20077 2.21739 2.26652 2.27554 2.30712 2.31679 2.33750 2.34795 2.37338 2.69893 2.71132 2.71721 2.73384 2.73786 2.75262 2.76410 2.76518 2.80361 2.81151 2.84875 2.85274 2.86268 2.88519 2.93907 2.96366 3.02191 3.06950 3.11011 3.13107 3.14486 3.15846 3.17355 3.18836 3.20871 3.21576 3.22790 3.25767 3.26697 3.27375 3.27672 3.30084 3.32143 3.33186 3.34265 3.36291 3.36794 3.37841 3.38987 3.40466 3.41885 3.41954 3.42941 3.43572 3.44491 3.45480 3.46377 3.46450 3.47897 3.48676 3.49280 3.50427 3.51283 3.52880 3.53298 3.54588 3.56018 3.56673 3.58373 3.59299 3.59899 3.61753 3.79918 3.82993 3.83161 3.84595 3.85540 3.86374 3.88211 3.94127 3.95540 3.99318 4.02007 4.02467 4.04281 4.05290 4.05921 4.11390 4.12846 4.14880 4.15447 4.17426 4.18668 4.19435 4.20650 4.21149 4.22937 4.22970 4.24858 4.25881 4.31337 4.34193 4.35494 4.36127 4.39563 4.39681 4.40889 4.41582 4.44690 4.63413 4.64310 4.64924 4.65897 4.66568 4.67951 4.74638 4.79666 4.80445 4.82983 4.85504 4.86049 4.87396 4.88838 4.89767 4.91906 4.93096 4.94431 5.01509 5.01978 5.04844 5.05365 5.05411 5.06013 5.14426 5.16149 5.16751 5.16785 5.19230 5.20308 5.20885 5.22214 5.24240 5.25615 5.26126 5.27800 5.29298 5.29912 5.30516 5.31299 5.32170 5.32244 5.33272 5.33782 5.35269 5.35957 5.37125 5.37737 5.38504 5.39279 5.39888 5.40768 5.42731 5.43904 5.45129 5.45379 5.46621 5.47418 5.48668 5.51881 5.54290 5.54708 5.55914 5.56806 5.58616 5.58921 5.59450 5.59759 5.60510 5.61025 5.61560 5.63475 5.65479 5.66109 5.69147 5.71468 5.72738 5.74194 5.74680 5.77070 5.78226 5.79578 5.82535 5.83859 5.85719 5.87409 5.90154 5.92541 5.95611 5.97386 6.92382 6.94450 6.94739 6.96732 6.98406 6.98652 7.00513 7.00663 7.02342 7.02580 7.04403 7.04922 7.06428 7.07337 7.10086 7.11369 7.12858 7.17384 14.35698 14.36165 14.37146 14.37341 14.37531 14.38089 14.38254 14.38916 14.39201 14.39900 14.40410 14.41022 14.41533 14.42065 14.42951 14.43664 14.44271 14.45752 14.46181 14.46934 14.47655 14.48004 14.48796 14.49364 14.50755 14.51749 14.53006 14.67106 14.67735 14.68325 14.68535 14.68859 14.69760 14.71093 14.71530 14.80748 15.06490 15.06554 15.06664 15.06942 15.07095 15.07637 15.07938 15.08675 15.08976 50.00888 50.02138 50.02908 50.03502 50.04997 50.06419 50.06644 50.09788 50.10423 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 -0.830742 0.424699 0.399379 0.422614 0.317609 0.476053 -0.770922 0.286172 -0.857376 0.412162 0.471205 0.450541 -0.747236 0.450254 -0.818632 0.384970 -0.779784 0.293633 -0.741257 0.315223 0.443941 -0.794516 0.380800 0.390892 -0.728676 0.304094 0.444900 -0.00000 -4.2626 -0.7708 -1.8263 4.7010 -57.9344 -64.0285 -58.4276 -8.0143 -2.3442 3.3661 2.1957 -3.8983 1.7026 -8.0143 -2.3442 3.3661 -117.8295 -9.8787 40.5697 -9.8482 -11.3602 -57.0798 20.7786 4.5417 -37.1478 6.3056 -1326.2864 -895.6923 -464.4723 -22.4451 5.8266 -157.8107 48.9337 -32.8586 5.3622 -350.1683 -315.7480 -220.7161 -11.2328 0.3310 17.5078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3536636 RMSD=8.420e-09 Dipole=1.4839976,-0.7556197,0.8046797 Quadrupole=4.6836397,-5.6086316,0.9249919,4.0676027,-2.0717003,-1.7820969 PG=C01 [X(H18O9)] 0 0.3395645134 -2.2911431525 -0.936749466 0 1.1368116135 -2.0542401629 -0.4207762341 0 -0.4008064673 -2.2136620326 -0.302591066 0 -2.6786730098 1.1499152082 -0.320558865 0 -2.4704171308 -2.2154091584 1.1876349597 0 2.272942129 1.4074606016 -0.1787656213 0 -2.0680360843 2.6900824592 0.514342667 0 -2.2401853706 2.6656199088 1.4636799982 0 0.477589226 1.6258926146 0.0751285186 0 0.2096833244 1.1434122185 -0.7364377464 0 -1.1296768455 2.4149539709 0.4190971375 0 0.4107437975 0.9524140788 0.7922322284 0 -1.79297841 -1.6535543072 0.7926561943 0 -2.2668990808 -0.9675581534 0.2633365431 0 -2.8133532843 0.3163917329 -0.8171971368 0 -2.0353454828 0.2699911445 -1.4082827687 0 3.1853426299 1.0726851063 -0.3242330578 0 3.7377575129 1.5655857943 0.2950413469 0 -0.3412240551 0.0814671759 -2.1075900047 0 -0.0350505759 0.1879096492 -3.0162081889 0 -0.0336951733 -0.8074644551 -1.8058001245 0 0.3507890053 -0.3538745386 2.0204373141 0 1.1179326154 -0.839340345 1.6600156893 0 -0.4310771715 -0.8436800815 1.6937135781 0 2.5255812091 -1.4386398586 0.5938379628 0 3.2775712563 -1.9830302449 0.855939766 0 2.8942715663 -0.5845326383 0.2703167823