Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF58 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:.558,-.1893,1.6532;.146,.6008,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5323,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1941,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5292;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.462; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211468/Gau-1125.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211468/" 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 CONF58 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 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 6 9 7 15 13 17 8 11 13 10 12 26 19 14 25 16 23 18 27 20 21 22 23 24 26 27 0.9825 0.9821 1.8439 1.851 1.77 1.7851 0.9771 0.9621 0.9766 0.9841 0.9619 1.7189 0.9898 0.9617 1.9184 1.6994 0.9891 1.7115 0.9623 1.8185 0.962 1.7985 0.9813 0.971 1.7947 0.9792 0.9688 0.9723 0.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 3 8 2 2 2 10 10 12 5 5 8 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 9 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 6 4 6 8 11 11 10 12 26 12 26 26 8 14 14 16 23 23 18 27 27 20 21 21 23 24 24 26 27 27 25 104.2967 92.5032 94.5284 95.024 93.0647 100.793 112.1532 105.9608 101.5048 118.8513 91.2249 106.2545 102.8193 131.8316 117.4228 106.398 107.7542 103.9918 94.4051 103.933 104.2124 95.009 103.535 102.9884 96.2872 104.0271 102.944 94.096 103.2033 96.1463 102.1856 103.1672 158.7598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 1 1 1 1 7 9 13 19 15 17 4 1 1 1 1 7 9 13 19 15 17 1 2 3 4 6 8 10 14 20 23 27 1 2 3 4 6 8 10 14 20 23 27 6 9 7 15 17 13 19 25 22 22 25 6 9 7 15 17 13 19 25 22 22 25 2 5 10 19 5 2 3 1 1 3 2 2 5 10 19 5 2 3 1 1 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 187.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8267 176.2952 168.463 169.5657 171.9266 173.3078 173.2151 175.6319 171.808 170.4883 169.8371 178.9566 179.1393 177.5906 175.5609 185.4041 186.1814 185.1842 185.0258 179.121 179.121 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 2 2 4 4 6 6 3 3 3 4 4 4 6 6 6 2 2 3 3 2 2 3 3 3 3 11 11 2 2 12 12 26 26 2 10 12 5 5 8 8 4 4 16 16 6 6 18 18 10 10 21 21 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 25 25 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 13 13 13 13 19 19 19 19 19 19 26 26 26 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 22 26 26 8 11 8 11 8 11 10 12 26 10 12 26 10 12 26 16 23 16 23 18 27 18 27 5 14 5 14 20 21 20 21 20 21 25 25 25 26 27 26 27 20 24 20 24 14 26 14 26 23 24 23 24 9 9 33.3007 145.3918 127.0011 -120.9078 -61.9898 50.1012 31.0923 146.9678 -71.9823 -64.7382 51.1373 -167.8129 125.0033 -119.1212 21.9287 -27.2558 76.4237 -131.5699 -27.8904 75.3058 -28.2333 179.647 76.1079 149.921 28.416 32.9714 -88.5336 30.3917 -74.7542 -95.2532 159.6008 122.8482 17.7022 35.7822 -66.3085 167.6099 153.5238 -102.2899 -78.1037 26.0826 -62.6378 33.2913 42.3322 138.2613 -64.6245 33.1251 -169.7044 -71.9548 21.8475 -82.1586 120.5427 16.5366 42.9431 -61.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.1524807400 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00219 0.00278 0.00304 0.00343 0.00407 0.00484 0.00559 0.00721 0.00740 0.00866 0.01067 0.01367 0.01540 0.01599 0.01882 0.02046 0.02247 0.02692 0.02973 0.03136 0.03525 0.03820 0.04313 0.04627 0.04710 0.05122 0.05282 0.05332 0.05369 0.05690 0.05801 0.05845 0.06045 0.06199 0.06256 0.06315 0.06531 0.06784 0.06955 0.07130 0.07389 0.07472 0.07700 0.07926 0.08675 0.08939 0.09104 0.09306 0.10302 0.10374 0.11045 0.11157 0.12035 0.13679 0.14138 0.45269 0.45646 0.47089 0.49002 0.49264 0.49393 0.49651 0.50206 0.50661 0.51149 0.51598 0.53910 0.54352 0.55000 0.55069 0.55092 0.55193 0.61253 0.93392 -1.95318878e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.85489 1.85573 3.46826 3.46132 3.42711 3.43229 1.85506 1.82329 1.85556 1.85914 1.82315 3.34425 1.86767 1.82304 3.48916 3.31750 1.86798 3.31968 1.82397 3.52371 1.82368 3.49443 1.85516 1.84746 3.47209 1.84980 1.84692 1.84811 1.85170 1.82454 1.63986 1.69801 1.69773 1.65901 1.78860 2.08128 1.86021 1.75926 2.15611 1.49716 1.86281 1.82951 2.27835 2.13869 1.86237 1.86973 1.83095 1.60434 1.91726 1.83616 1.61262 1.93201 1.79524 1.66953 1.82160 1.85062 1.58136 1.80913 1.66865 1.84266 1.81047 2.87435 3.33787 3.05176 3.07607 2.97111 2.91158 2.92722 2.96956 2.98505 3.03240 2.95180 2.95352 2.86675 3.10913 3.13294 3.03898 3.09968 3.25463 3.27349 3.24997 3.24379 3.10957 3.16264 0.61333 2.65801 2.28349 -1.95501 -1.10897 0.93571 0.53424 2.59683 -1.28528 -1.18276 0.87983 -3.00227 2.22112 -1.99948 0.40160 -0.55496 1.34954 -2.38403 -0.47953 1.45786 -0.46546 -2.99679 1.36308 2.68355 0.49122 0.48454 -1.70778 0.56933 -1.26452 -1.71485 2.73448 2.07997 0.24612 0.80488 -0.94163 3.10430 2.57350 -1.88050 -1.35346 0.47572 -1.04175 0.57057 0.79805 2.41037 -1.21388 0.48924 -3.06138 -1.35826 0.37350 -1.43398 2.07910 0.27161 0.61789 -1.25943 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00106 0.00034 -0.00041 -0.00004 -0.00010 -0.00001 -0.00005 -0.00004 -0.00001 0.00047 -0.00006 -0.00001 0.00020 0.00011 0.00004 -0.00031 -0.00002 0.00042 -0.00002 0.00069 -0.00003 0.00002 0.00038 -0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00027 0.00013 0.00022 0.00015 0.00029 0.00018 0.00001 0.00011 0.00076 -0.00015 0.00002 0.00020 -0.00079 -0.00044 -0.00001 -0.00032 0.00005 -0.00003 -0.00002 0.00013 -0.00004 -0.00014 -0.00018 -0.00006 -0.00004 -0.00006 -0.00011 0.00002 0.00010 -0.00033 0.00007 -0.00014 -0.00015 0.00034 -0.00027 -0.00007 -0.00064 -0.00023 0.00006 0.00039 0.00005 0.00006 -0.00005 -0.00033 -0.00010 -0.00025 -0.00024 0.00050 -0.00025 0.00003 0.00034 -0.00023 0.00015 -0.00008 -0.00025 0.00001 -0.00048 -0.00022 -0.00037 -0.00010 -0.00011 0.00042 -0.00030 -0.00026 0.00027 -0.00045 0.00012 0.00065 -0.00007 0.00020 0.00014 0.00024 0.00017 0.00025 0.00043 0.00022 0.00040 -0.00064 0.00020 -0.00094 -0.00010 0.00006 0.00013 -0.00097 -0.00090 -0.00006 0.00001 0.00099 0.00092 0.00143 0.00079 0.00088 0.00010 0.00018 -0.00017 -0.00027 -0.00012 -0.00022 -0.00078 -0.00072 -0.00088 -0.00083 0.00018 0.00018 0.00010 0.00010 -0.00108 -0.00077 -0.00002 0.00002 -0.00006 -0.00032 0.00002 -0.00031 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00026 0.00001 -0.00000 -0.00017 0.00001 -0.00001 -0.00002 0.00000 0.00021 0.00000 0.00003 -0.00002 -0.00004 0.00015 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00008 0.00014 0.00016 0.00005 -0.00009 -0.00004 -0.00003 0.00025 0.00025 -0.00005 0.00004 -0.00003 -0.00035 -0.00021 0.00001 0.00002 -0.00002 -0.00012 0.00004 -0.00003 -0.00006 -0.00008 0.00010 -0.00005 0.00005 0.00003 -0.00007 0.00002 0.00012 0.00002 0.00002 -0.00010 0.00022 -0.00008 0.00008 -0.00008 0.00005 -0.00008 -0.00041 -0.00013 -0.00007 0.00004 0.00006 -0.00029 0.00005 0.00020 0.00006 -0.00022 0.00030 -0.00019 0.00002 0.00014 -0.00007 -0.00018 0.00031 0.00024 0.00042 0.00034 0.00012 0.00004 -0.00000 0.00043 0.00005 -0.00019 0.00024 -0.00014 0.00007 0.00051 0.00012 -0.00001 -0.00001 -0.00005 -0.00005 -0.00042 -0.00027 -0.00038 -0.00023 -0.00010 -0.00006 -0.00005 -0.00001 0.00008 0.00005 -0.00029 -0.00033 0.00003 -0.00000 -0.00002 -0.00027 0.00006 0.00006 0.00011 -0.00019 -0.00014 -0.00005 -0.00010 -0.00011 -0.00017 0.00024 0.00039 0.00031 0.00046 -0.00009 -0.00007 -0.00013 -0.00011 0.00003 -0.00004 0.00001 -0.00001 0.00100 0.00002 -0.00038 -0.00035 -0.00009 -0.00001 -0.00003 -0.00002 -0.00000 0.00021 -0.00005 -0.00001 0.00002 0.00012 0.00004 -0.00033 -0.00001 0.00063 -0.00002 0.00072 -0.00005 -0.00002 0.00053 -0.00004 -0.00002 0.00001 -0.00006 -0.00000 -0.00019 0.00026 0.00037 0.00020 0.00020 0.00014 -0.00003 0.00037 0.00101 -0.00020 0.00005 0.00018 -0.00114 -0.00065 -0.00001 -0.00029 0.00003 -0.00015 0.00002 0.00009 -0.00011 -0.00023 -0.00008 -0.00011 0.00001 -0.00003 -0.00017 0.00003 0.00022 -0.00031 0.00010 -0.00024 0.00007 0.00025 -0.00019 -0.00015 -0.00059 -0.00031 -0.00035 0.00026 -0.00002 0.00011 0.00000 -0.00062 -0.00005 -0.00004 -0.00017 0.00029 0.00004 -0.00016 0.00036 -0.00009 0.00008 -0.00026 0.00006 0.00025 -0.00007 0.00012 -0.00025 -0.00006 -0.00011 0.00085 -0.00025 -0.00045 0.00051 -0.00059 0.00019 0.00115 0.00005 0.00020 0.00013 0.00019 0.00012 -0.00018 0.00016 -0.00016 0.00017 -0.00074 0.00014 -0.00099 -0.00011 0.00014 0.00018 -0.00126 -0.00123 -0.00003 0.00001 0.00097 0.00065 0.00148 0.00086 0.00099 -0.00009 0.00004 -0.00022 -0.00038 -0.00023 -0.00039 -0.00054 -0.00033 -0.00058 -0.00037 0.00010 0.00011 -0.00003 -0.00002 -0.00105 -0.00081 1.85491 1.85571 3.46925 3.46133 3.42673 3.43195 1.85497 1.82328 1.85553 1.85913 1.82314 3.34446 1.86763 1.82303 3.48918 3.31762 1.86801 3.31935 1.82396 3.52433 1.82366 3.49516 1.85512 1.84745 3.47262 1.84976 1.84690 1.84813 1.85164 1.82454 1.63967 1.69827 1.69810 1.65921 1.78880 2.08142 1.86018 1.75963 2.15712 1.49695 1.86287 1.82969 2.27721 2.13804 1.86236 1.86944 1.83099 1.60418 1.91728 1.83625 1.61251 1.93179 1.79515 1.66942 1.82161 1.85059 1.58119 1.80916 1.66887 1.84235 1.81057 2.87411 3.33794 3.05201 3.07588 2.97096 2.91099 2.92691 2.96921 2.98531 3.03238 2.95191 2.95352 2.86613 3.10908 3.13290 3.03881 3.09997 3.25467 3.27333 3.25033 3.24370 3.10965 3.16239 0.61339 2.65826 2.28342 -1.95489 -1.10922 0.93565 0.53413 2.59768 -1.28553 -1.18321 0.88034 -3.00286 2.22131 -1.99833 0.40165 -0.55477 1.34967 -2.38384 -0.47940 1.45768 -0.46531 -2.99695 1.36325 2.68281 0.49136 0.48355 -1.70790 0.56947 -1.26435 -1.71612 2.73325 2.07994 0.24612 0.80585 -0.94098 3.10579 2.57436 -1.87951 -1.35355 0.47577 -1.04197 0.57020 0.79782 2.40998 -1.21442 0.48891 -3.06196 -1.35863 0.37360 -1.43388 2.07907 0.27160 0.61684 -1.26024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.000985 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.611709e-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 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 6 9 7 15 13 17 8 11 13 10 12 26 19 14 25 16 23 18 27 20 21 22 23 24 26 27 0.9816 0.982 1.8353 1.8317 1.8135 1.8163 0.9817 0.9648 0.9819 0.9838 0.9648 1.7697 0.9883 0.9647 1.8464 1.7555 0.9885 1.7567 0.9652 1.8647 0.965 1.8492 0.9817 0.9776 1.8374 0.9789 0.9773 0.978 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 3 8 2 2 2 10 10 12 5 5 8 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 9 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 6 4 6 8 11 11 10 12 26 12 26 26 8 14 14 16 23 23 18 27 27 20 21 21 23 24 24 26 27 27 25 104.5385 93.957 97.2887 97.2726 95.0544 102.4792 119.2486 106.5819 100.7983 123.5361 85.7808 106.7312 104.8233 130.54 122.538 106.7061 107.1275 104.9059 91.9216 109.851 105.2041 92.3963 110.6961 102.8595 95.6568 104.3697 106.0329 90.6052 103.6556 95.6068 105.5768 103.7323 164.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 1 1 1 1 7 9 13 19 15 17 4 1 1 1 1 7 9 13 19 15 1 2 3 4 6 8 10 14 20 23 27 1 2 3 4 6 8 10 14 20 23 6 9 7 15 17 13 19 25 22 22 25 6 9 7 15 17 13 19 25 22 22 2 5 10 19 5 2 3 1 1 3 2 2 5 10 19 5 2 3 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 191.2457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8528 176.2456 170.2322 166.8213 167.7172 170.1432 171.031 173.7436 169.1257 169.2241 164.2527 178.1403 179.5045 174.121 177.5988 186.4763 187.5571 186.2095 185.8556 178.1651 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 2 2 4 4 6 6 3 3 3 4 4 4 6 6 6 2 2 3 3 2 2 3 3 3 3 11 11 2 2 12 12 26 26 2 10 12 5 5 8 8 4 4 16 16 6 6 18 18 10 10 21 21 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 25 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 13 13 13 13 19 19 19 19 19 19 26 26 26 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 22 26 8 11 8 11 8 11 10 12 26 10 12 26 10 12 26 16 23 16 23 18 27 18 27 5 14 5 14 20 21 20 21 20 21 25 25 25 26 27 26 27 20 24 20 24 14 26 14 26 23 24 23 24 9 35.1411 152.2927 130.8344 -112.014 -63.5394 53.6122 30.6098 148.7874 -73.6409 -67.767 50.4107 -172.0176 127.2605 -114.5618 23.0099 -31.7971 77.323 -136.5949 -27.4748 83.529 -26.669 -171.7033 78.0987 153.7558 28.1447 27.7622 -97.8488 32.6203 -72.4519 -98.2539 156.6739 119.1736 14.1015 46.1161 -53.9512 177.8635 147.4509 -107.7449 -77.5474 27.2569 -59.6878 32.6914 45.725 138.1043 -69.5503 28.0311 -175.4043 -77.8228 21.4 -82.1613 119.1236 15.5624 35.4025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271014198 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:.558,-.1893,1.6532;.146,.6009,1.2396;.5642,-.8621,.9377;-1.0428,-.7429,2.3818;1.1205,-.3371,-3.2145;2.2934,.3482,1.2983;.5324,-2.0023,-.4354;.6625,-1.3848,-1.1907;-.5762,1.9505,.3507;-1.1665,1.4746,-.2854;1.2953,-2.5881,-.4382;-1.1366,2.5715,.825;.6952,-.1391,-2.3745;1.1829,.6304,-1.9892;-1.958,-1.0222,2.5794;-2.4412,-.1942,2.6627;3.1391,.6767,.937;3.3866,1.3932,1.5293;-1.9601,.5202,-1.4463;-2.1719,-.2996,-.9504;-1.1659,.2892,-1.9549;-2.3589,-1.8451,-.0573;-2.3087,-1.5646,.8794;-1.4574,-2.1444,-.2474;1.845,1.9646,-1.1462;1.0329,2.1967,-.6644;2.3929,1.5257,-.4619; 0.000000 0.982461 0.000000 0.982134 1.551249 0.000000 1.843926 2.126860 2.163755 0.000000 4.902326 4.654961 4.222155 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0.6231520 0.5320280 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= 1.55D-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 -1.46051725e+00 5.31096140e-01 2.71027608e-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 0.001107651 -0.000305583 0.001683848 -0.000275712 0.001046232 -0.000323478 -0.000202595 -0.001209231 -0.001017289 0.004056840 0.001008475 -0.000937643 0.000950523 -0.000559943 -0.002538224 -0.004088987 -0.002091758 0.001312866 -0.003732812 -0.000704542 0.002168526 0.000177403 0.001208060 -0.001807188 0.002818442 0.000285471 -0.000600336 -0.000684310 0.000100024 -0.000505251 0.002083995 -0.002234851 -0.000022115 -0.001588232 0.002301984 0.001581768 -0.003017427 -0.000091909 0.000435635 0.000477320 0.000859791 -0.000146399 -0.001754876 -0.002634572 0.000606026 -0.002514125 0.002408777 0.001117622 0.002471314 -0.000803502 -0.002080059 0.002282444 0.002554946 0.002124539 -0.002132559 0.001799032 -0.000723439 -0.001062453 -0.002026307 0.000551826 0.003595655 -0.001123373 -0.001931113 -0.002404778 0.000146295 -0.001108921 -0.000405519 0.000041874 0.002191877 0.004482401 -0.001053535 -0.000869078 0.001117510 0.000991136 -0.002150339 -0.003179644 0.000557272 0.001956378 0.001422530 -0.000470262 0.001029962 0.004482401 0.001795026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328662889531 -688.328663839405 -0.000000949875 -688.328663834105 0.000000005300 -688.328663853000 -0.000000018895 -688.328663853268 -0.000000000268 -688.328663853270 -0.000000000001 -688.328663853 6 6.859576712337e+02 -2.849614117266e+03 8.638807411047e+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) PT11797.100S Sat Oct 1 04:23:20 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 -0.838279 0.424870 0.431979 0.401804 0.353006 0.413313 -0.767213 0.416003 -0.768348 0.405283 0.341585 0.346982 -0.771422 0.405439 -0.711473 0.305054 -0.740066 0.319471 -0.732751 0.397160 0.345236 -0.741863 0.407940 0.337214 -0.720143 0.340711 0.398510 -0.00000 -19.13041 -19.12994 -19.12892 -19.12384 -19.12340 -19.12054 -19.11540 -19.11487 -19.11277 -1.03026 -1.02002 -1.01825 -1.01476 -1.01112 -1.00510 -1.00058 -0.99449 -0.99087 -0.54780 -0.54327 -0.53495 -0.53383 -0.53002 -0.52787 -0.52299 -0.52020 -0.51876 -0.43838 -0.43496 -0.41010 -0.40550 -0.40318 -0.40040 -0.39040 -0.38340 -0.37044 -0.33216 -0.32996 -0.32775 -0.32351 -0.32157 -0.31967 -0.31890 -0.31704 -0.31283 0.00456 0.04061 0.04622 0.05138 0.07326 0.08091 0.09587 0.10227 0.10698 0.11847 0.12434 0.13092 0.14186 0.14776 0.15282 0.15622 0.16315 0.16634 0.17102 0.17618 0.18592 0.19535 0.20603 0.20707 0.21242 0.21587 0.21909 0.23202 0.23870 0.23985 0.25168 0.25720 0.25963 0.26153 0.26874 0.27370 0.27482 0.27656 0.28172 0.28470 0.28743 0.29206 0.30258 0.32595 0.32694 0.36598 0.37417 0.41883 0.43494 0.44850 0.45881 0.47905 0.49023 0.50556 0.52202 0.52386 0.53330 0.54021 0.54813 0.55589 0.56767 0.58032 0.58900 0.59794 0.60210 0.62100 0.62642 0.64408 0.65514 0.66483 0.68576 0.69615 0.90393 0.92209 0.95352 0.96869 0.97434 0.98548 0.99224 1.01081 1.01317 1.02090 1.03453 1.04200 1.04823 1.05592 1.06049 1.06276 1.06828 1.07402 1.08122 1.08569 1.10204 1.10700 1.11701 1.12226 1.13129 1.16330 1.20889 1.23325 1.25302 1.26160 1.27435 1.28548 1.28827 1.29811 1.31007 1.31769 1.32230 1.34119 1.35629 1.37450 1.38310 1.39789 1.40325 1.42563 1.42950 1.45001 1.47906 1.48669 1.49119 1.51200 1.53056 1.54628 1.56483 1.57386 1.59217 1.60059 1.60971 1.62989 1.64735 1.66111 1.67201 1.68799 1.69564 1.72096 1.72366 1.75641 1.76364 1.77949 1.78266 1.79603 1.82260 1.86073 2.03216 2.03585 2.04479 2.04980 2.06898 2.18208 2.19481 2.21539 2.28271 2.29568 2.32693 2.35002 2.37186 2.37513 2.40330 2.44237 2.45126 2.50734 2.53603 2.55177 2.56290 2.58072 2.59398 2.66074 2.69172 2.69961 2.70274 2.72154 2.73322 2.74545 2.76851 2.77466 2.80380 2.82816 2.84230 2.88745 3.06535 3.06985 3.07762 3.08718 3.09592 3.10570 3.11941 3.13083 3.13188 3.13969 3.14800 3.15747 3.16943 3.17375 3.17546 3.19350 3.20040 3.21172 3.29751 3.31099 3.31530 3.32199 3.33721 3.34792 3.36070 3.37261 3.38158 3.69020 3.69819 3.70765 3.72048 3.73291 3.74652 3.75904 3.75967 3.78260 3.90589 3.91088 3.91987 3.92337 3.93762 3.94260 3.94438 3.95481 3.96009 5.00367 5.01276 5.02179 5.02504 5.03559 5.03773 5.03985 5.05551 5.22881 5.34317 5.38467 5.39615 5.42036 5.43671 5.45179 5.46743 5.49685 5.51846 5.65723 5.66441 5.67636 5.68192 5.68939 5.69553 5.71895 5.74504 5.78205 49.86788 49.88667 49.90315 49.91623 49.92804 49.93612 49.94371 49.94806 49.98718 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 -0.800426 0.408239 0.416344 0.399007 0.359463 0.406686 -0.747145 0.391689 -0.762887 0.393513 0.349814 0.355993 -0.758970 0.400370 -0.717428 0.310051 -0.744695 0.324283 -0.739921 0.384297 0.361327 -0.757800 0.393121 0.361244 -0.734444 0.359170 0.389102 -0.00000 -1.43896640e+00 5.99097859e-01 2.58820328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6575 1.5228 0.6579 4.0161 -86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684 -21.2545 1.7325 19.5220 3.4418 8.2690 15.7684 -34.7380 -0.5727 2.2135 -59.0089 16.7756 20.1694 13.2983 7.9505 -8.9358 -7.4292 -1730.5439 -839.9060 -337.3345 -43.4983 109.7107 -12.2059 101.0847 16.1414 59.1127 -366.0173 -345.6908 -243.0507 72.5551 17.1811 52.7872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3286639 6.191E-9 1.732E-5 -7.5476951,2.4989764,5.0487187,-12.6094273,-4.7874227,13.6575686 C01 [X(H18O9)] 1.2572923 0.9372046 0.1933754 0.000004865 0.000012062 -0.000007426 0.000011726 0.000001138 -0.000002311 0.000009958 -0.000014025 -0.000030498 0.000006538 -0.000001374 -0.000001418 0.000001628 -0.000014663 0.000002994 -0.000020985 -0.000008666 0.000006280 -0.000016352 0.000000718 0.000024613 0.000015369 0.000018018 -0.000027935 -0.000024502 -0.000067357 0.000038034 -0.000003293 0.000013119 -0.000021685 0.000006950 0.000004609 -0.000003992 0.000019845 0.000030132 -0.000018378 -0.000007104 0.000008961 0.000020369 0.000000079 0.000006183 -0.000003489 -0.000000176 -0.000003065 0.000019064 0.000002989 0.000000393 0.000005148 0.000013725 -0.000003735 0.000002206 -0.000004209 0.000008607 -0.000005655 0.000025010 -0.000029827 0.000004398 -0.000001309 0.000014008 -0.000017451 -0.000027333 0.000016852 0.000016052 0.000034202 -0.000016042 0.000015028 0.000004707 -0.000010135 -0.000021257 -0.000030453 0.000010710 0.000001841 -0.000017519 -0.000022934 0.000009245 -0.000004002 0.000042309 0.000001554 -0.000000355 0.000004004 -0.000005331 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:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8208,.8931;-1.0253,-.6749,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF58 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:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8207,.8931;-1.0253,-.6748,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; Optimization 9Agua-solo CONF58 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/CONF58/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 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 13 14 15 15 17 17 19 19 20 22 22 25 25 2 3 4 6 9 7 15 13 17 8 11 13 10 12 26 19 14 25 16 23 18 27 20 21 22 23 24 26 27 0.9816 0.982 1.8353 1.8317 1.8135 1.8163 0.9817 0.9648 0.9819 0.9838 0.9648 1.7697 0.9883 0.9647 1.8464 1.7555 0.9885 1.7567 0.9652 1.8647 0.965 1.8492 0.9817 0.9776 1.8374 0.9789 0.9773 0.978 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 3 8 2 2 2 10 10 12 5 5 8 4 4 16 6 6 18 10 10 20 20 20 23 14 14 26 9 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 6 4 6 8 11 11 10 12 26 12 26 26 8 14 14 16 23 23 18 27 27 20 21 21 23 24 24 26 27 27 25 104.5385 93.957 97.2887 97.2726 95.0544 102.4792 119.2486 106.5819 100.7983 123.5361 85.7808 106.7312 104.8233 130.54 122.538 106.7061 107.1275 104.9059 91.9216 109.851 105.2041 92.3963 110.6961 102.8595 95.6568 104.3697 106.0329 90.6052 103.6556 95.6068 105.5768 103.7323 164.6881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 1 1 1 1 7 9 13 19 15 17 4 1 1 1 1 7 9 13 19 15 17 1 2 3 4 6 8 10 14 20 23 27 1 2 3 4 6 8 10 14 20 23 27 6 9 7 15 17 13 19 25 22 22 25 6 9 7 15 17 13 19 25 22 22 25 2 5 10 19 5 2 3 1 1 3 2 2 5 10 19 5 2 3 1 1 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 191.2457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8528 176.2456 170.2322 166.8213 167.7172 170.1432 171.031 173.7436 169.1257 169.2241 164.2527 178.1403 179.5045 174.121 177.5988 186.4763 187.5571 186.2095 185.8556 178.1651 181.2062 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 2 2 4 4 6 6 3 3 3 4 4 4 6 6 6 2 2 3 3 2 2 3 3 3 3 11 11 2 2 12 12 26 26 2 10 12 5 5 8 8 4 4 16 16 6 6 18 18 10 10 21 21 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 25 25 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 13 13 13 13 19 19 19 19 19 19 26 26 26 25 25 25 25 22 22 22 22 25 25 25 25 22 22 22 22 26 26 8 11 8 11 8 11 10 12 26 10 12 26 10 12 26 16 23 16 23 18 27 18 27 5 14 5 14 20 21 20 21 20 21 25 25 25 26 27 26 27 20 24 20 24 14 26 14 26 23 24 23 24 9 9 35.1411 152.2927 130.8344 -112.014 -63.5394 53.6122 30.6098 148.7874 -73.6409 -67.767 50.4107 -172.0176 127.2605 -114.5618 23.0099 -31.7971 77.323 -136.5949 -27.4748 83.529 -26.669 -171.7033 78.0987 153.7558 28.1447 27.7622 -97.8488 32.6203 -72.4519 -98.2539 156.6739 119.1736 14.1015 46.1161 -53.9512 177.8635 147.4509 -107.7449 -77.5474 27.2569 -59.6878 32.6914 45.725 138.1043 -69.5503 28.0311 -175.4043 -77.8228 21.4 -82.1613 119.1236 15.5624 35.4025 -72.1603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00091 0.00116 0.00131 0.00162 0.00195 0.00223 0.00306 0.00327 0.00367 0.00450 0.00478 0.00550 0.00605 0.00658 0.00695 0.00761 0.00806 0.00860 0.00901 0.00923 0.00966 0.01018 0.01088 0.01136 0.01155 0.01161 0.01232 0.01310 0.01336 0.01426 0.01457 0.01515 0.01564 0.01577 0.01654 0.01809 0.01830 0.01864 0.01931 0.02063 0.02086 0.02376 0.02791 0.03826 0.03878 0.04483 0.04765 0.05436 0.05675 0.06162 0.06259 0.06555 0.07230 0.08616 0.11012 0.40352 0.40806 0.42871 0.43617 0.44313 0.44418 0.44913 0.45376 0.45563 0.46021 0.46724 0.46750 0.47270 0.52664 0.52675 0.52798 0.52823 0.52846 0.63234 Angle between quadratic step and forces= 59.58 degrees. 1 2 3 0.00231159 0.00001671 0.00000000 0.00001548 0.00000720 0.00000720 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 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 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 1.85489 1.85573 3.46826 3.46132 3.42711 3.43229 1.85506 1.82329 1.85556 1.85914 1.82315 3.34425 1.86767 1.82304 3.48916 3.31750 1.86798 3.31968 1.82397 3.52371 1.82368 3.49443 1.85516 1.84746 3.47209 1.84980 1.84692 1.84811 1.85170 1.82454 1.63986 1.69801 1.69773 1.65901 1.78860 2.08128 1.86021 1.75926 2.15611 1.49716 1.86281 1.82951 2.27835 2.13869 1.86237 1.86973 1.83095 1.60434 1.91726 1.83616 1.61262 1.93201 1.79524 1.66953 1.82160 1.85062 1.58136 1.80913 1.66865 1.84266 1.81047 2.87435 3.33787 3.05176 3.07607 2.97111 2.91158 2.92722 2.96956 2.98505 3.03240 2.95180 2.95352 2.86675 3.10913 3.13294 3.03898 3.09968 3.25463 3.27349 3.24997 3.24379 3.10957 3.16264 0.61333 2.65801 2.28349 -1.95501 -1.10897 0.93571 0.53424 2.59683 -1.28528 -1.18276 0.87983 -3.00227 2.22112 -1.99948 0.40160 -0.55496 1.34954 -2.38403 -0.47953 1.45786 -0.46546 -2.99679 1.36308 2.68355 0.49122 0.48454 -1.70778 0.56933 -1.26452 -1.71485 2.73448 2.07997 0.24612 0.80488 -0.94163 3.10430 2.57350 -1.88050 -1.35346 0.47572 -1.04175 0.57057 0.79805 2.41037 -1.21388 0.48924 -3.06138 -1.35826 0.37350 -1.43398 2.07910 0.27161 0.61789 -1.25943 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00015 -0.00014 -0.00192 0.00001 -0.00199 0.00001 0.00000 0.00012 0.00022 0.00000 -0.00229 -0.00005 -0.00001 -0.00165 0.00040 0.00007 -0.00089 0.00000 0.00220 0.00000 0.00114 -0.00010 -0.00012 0.00129 -0.00012 -0.00007 0.00019 -0.00005 0.00008 0.00026 0.00046 0.00077 0.00087 -0.00050 -0.00108 0.00004 0.00253 0.00981 -0.00006 0.00035 -0.00001 -0.01050 -0.00337 0.00013 -0.00026 -0.00005 -0.00101 -0.00004 -0.00004 -0.00085 -0.00183 -0.00026 -0.00022 0.00007 0.00106 -0.00039 0.00002 -0.00006 0.00047 0.00015 0.00006 0.00072 -0.00136 0.00062 -0.00001 0.00059 0.00052 -0.00228 -0.00032 -0.00029 -0.00001 0.00017 -0.00193 -0.00025 0.00049 0.00041 -0.00041 0.00030 -0.00088 0.00054 0.00003 -0.00059 -0.00038 0.00085 0.00008 0.00132 0.00055 0.00007 -0.00070 -0.00031 0.00797 -0.00014 -0.00115 0.00712 -0.00099 0.00055 0.00882 0.00071 0.00017 -0.00013 0.00001 -0.00029 -0.00396 -0.00168 -0.00376 -0.00147 -0.00295 -0.00007 -0.00153 0.00136 0.00005 0.00014 -0.01323 -0.01313 0.00016 0.00025 -0.00089 -0.00349 0.00654 0.00414 0.00427 -0.00022 -0.00009 0.00020 -0.00006 -0.00023 -0.00050 0.00093 0.00103 0.00147 0.00157 -0.00050 -0.00042 -0.00081 -0.00073 0.00148 0.00098 -0.00015 0.00015 -0.00014 -0.00192 0.00001 -0.00199 0.00001 0.00000 0.00012 0.00022 0.00000 -0.00229 -0.00005 -0.00001 -0.00165 0.00040 0.00007 -0.00089 0.00000 0.00219 0.00000 0.00114 -0.00010 -0.00012 0.00128 -0.00012 -0.00007 0.00019 -0.00004 0.00008 0.00026 0.00046 0.00077 0.00087 -0.00050 -0.00108 0.00004 0.00251 0.00981 -0.00005 0.00029 -0.00002 -0.01049 -0.00338 0.00012 -0.00026 -0.00005 -0.00101 -0.00003 -0.00004 -0.00085 -0.00184 -0.00026 -0.00022 0.00007 0.00106 -0.00039 0.00002 -0.00006 0.00047 0.00015 0.00006 0.00072 -0.00137 0.00061 -0.00001 0.00059 0.00052 -0.00228 -0.00031 -0.00029 -0.00001 0.00017 -0.00193 -0.00024 0.00049 0.00041 -0.00041 0.00030 -0.00088 0.00054 0.00003 -0.00059 -0.00038 0.00085 0.00008 0.00132 0.00055 0.00007 -0.00070 -0.00032 0.00798 -0.00015 -0.00116 0.00714 -0.00099 0.00054 0.00884 0.00071 0.00017 -0.00012 0.00001 -0.00029 -0.00396 -0.00168 -0.00376 -0.00147 -0.00295 -0.00007 -0.00153 0.00135 0.00005 0.00015 -0.01323 -0.01314 0.00016 0.00026 -0.00088 -0.00347 0.00652 0.00414 0.00427 -0.00022 -0.00009 0.00021 -0.00006 -0.00023 -0.00050 0.00093 0.00103 0.00147 0.00157 -0.00050 -0.00042 -0.00081 -0.00073 0.00148 0.00098 1.85475 1.85588 3.46811 3.45940 3.42712 3.43031 1.85507 1.82329 1.85568 1.85936 1.82315 3.34197 1.86763 1.82304 3.48751 3.31790 1.86804 3.31879 1.82398 3.52590 1.82368 3.49557 1.85506 1.84734 3.47338 1.84968 1.84685 1.84831 1.85166 1.82462 1.64012 1.69846 1.69850 1.65988 1.78810 2.08020 1.86025 1.76177 2.16592 1.49710 1.86310 1.82949 2.26786 2.13532 1.86249 1.86947 1.83091 1.60332 1.91723 1.83612 1.61177 1.93018 1.79498 1.66931 1.82166 1.85168 1.58097 1.80915 1.66860 1.84313 1.81062 2.87441 3.33858 3.05039 3.07668 2.97110 2.91217 2.92773 2.96728 2.98474 3.03211 2.95179 2.95368 2.86482 3.10889 3.13344 3.03940 3.09927 3.25493 3.27261 3.25051 3.24382 3.10898 3.16226 0.61418 2.65809 2.28481 -1.95446 -1.10890 0.93501 0.53392 2.60481 -1.28542 -1.18392 0.88697 -3.00326 2.22165 -1.99064 0.40231 -0.55480 1.34942 -2.38402 -0.47981 1.45389 -0.46714 -3.00055 1.36161 2.68059 0.49115 0.48301 -1.70643 0.56938 -1.26438 -1.72808 2.72134 2.08013 0.24637 0.80399 -0.94510 3.11082 2.57764 -1.87623 -1.35368 0.47563 -1.04154 0.57051 0.79782 2.40987 -1.21295 0.49026 -3.05991 -1.35669 0.37300 -1.43441 2.07829 0.27088 0.61937 -1.25846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.013944 0.002313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.329363e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.4640806516 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) -0.0267846680 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981568 0.000000 0.982009 1.552984 0.000000 1.835324 2.140216 2.188393 0.000000 4.971134 4.699900 4.308009 6.140172 0.000000 1.831651 2.185089 2.153190 3.614956 4.899394 0.000000 2.796911 3.152055 1.816292 3.538938 3.408158 3.486883 0.000000 3.143200 3.249404 2.244784 4.119329 2.428897 3.566050 0.983815 0.000000 2.792229 1.813550 3.131818 3.466823 4.562850 3.531394 4.235872 3.973627 0.000000 3.108001 2.222021 3.179994 3.546883 4.123212 4.068706 3.910228 3.594733 0.988331 0.000000 3.389368 3.900645 2.437630 4.190093 3.753254 3.767693 0.964768 1.562184 5.105740 4.840244 0.000000 3.440512 2.480476 3.918751 3.793867 5.439278 4.238392 5.115686 4.903684 0.964713 1.567303 6.000783 0.000000 4.058263 3.757298 3.425387 5.197008 0.964843 4.162076 2.735077 1.769703 3.692013 3.259472 3.264369 4.595701 0.000000 3.783249 3.394973 3.343085 5.148631 1.567279 3.590906 3.142404 2.267006 3.239163 3.053096 3.672907 4.143801 0.988491 0.000000 2.804521 3.018672 3.033139 0.981657 6.755341 4.594617 4.095326 4.722436 4.078035 4.019451 4.744116 4.275738 5.824357 5.881543 0.000000 3.224278 3.183595 3.616769 1.543608 7.123559 4.978826 4.795398 5.299281 3.881279 3.874081 5.526730 3.861731 6.175383 6.162856 0.965204 0.000000 2.796128 3.037221 2.996412 4.595246 4.917331 0.981920 4.034559 3.961399 4.104213 4.667493 4.186460 4.817526 4.321961 3.640533 5.574523 5.946920 0.000000 3.279979 3.467565 3.699089 4.971392 5.774358 1.546776 4.927433 4.887694 4.437161 5.144721 5.098396 5.006123 5.175502 4.421578 5.946936 6.228534 0.965049 0.000000 4.031181 3.417118 3.683027 4.208126 3.542507 5.116062 3.586852 3.187727 2.729131 1.755547 4.507681 3.251988 2.827034 3.162598 4.459205 4.489459 5.696977 6.365664 0.000000 3.735985 3.303948 3.309882 3.611916 3.957573 5.064097 3.138722 2.995450 3.088007 2.193819 4.062523 3.615304 3.190717 3.625711 3.745864 3.889369 5.753821 6.449208 0.981709 0.000000 3.954779 3.424919 3.464797 4.495042 2.568158 4.758017 3.100267 2.489746 2.925035 2.091905 3.950807 3.644044 1.867851 2.318681 4.893230 5.061594 5.221564 5.967750 0.977636 1.547871 0.000000 3.659155 3.674831 3.122460 2.969829 5.001163 5.242575 2.800399 3.217524 4.240776 3.588187 3.547858 4.756411 4.240976 4.746254 2.831668 3.316320 6.059149 6.770287 2.812096 1.837351 3.126006 0.000000 3.216968 3.283197 2.903948 2.136209 5.589805 4.959205 3.130457 3.663556 4.021294 3.539247 3.877615 4.432372 4.742855 5.081693 1.864665 2.372956 5.857019 6.468365 3.224048 2.308142 3.637154 0.978872 0.000000 3.222160 3.382338 2.490535 2.967441 4.387287 4.616518 1.845518 2.361505 4.192188 3.623205 2.571283 4.865353 3.641089 4.162321 3.100643 3.737478 5.374780 6.151879 2.940307 2.090216 2.946647 0.977348 1.537895 0.000000 3.644487 3.121822 3.647038 5.224398 3.241373 2.961822 4.222850 3.586514 2.801575 3.153720 4.747561 3.557579 2.733949 1.756699 6.075516 6.206537 2.817597 3.300816 4.085532 4.600366 3.527796 5.724914 5.787209 5.220089 0.000000 3.212785 2.491058 3.357898 4.599970 3.623461 2.961491 4.181341 3.647498 1.846382 2.306437 4.857035 2.579791 2.934872 2.092401 5.402254 5.426021 3.102075 3.507979 3.519697 4.037225 3.170521 5.226348 5.199639 4.858139 0.977980 0.000000 3.206923 2.905873 3.269137 4.948908 3.685739 2.129658 4.019374 3.543098 3.131785 3.604757 4.424869 3.905508 3.137596 2.229490 5.870560 6.088145 1.849173 2.368991 4.607588 4.953239 4.056829 5.797750 5.771462 5.205360 0.979879 1.539994 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:.0945,1.6754,-.1516;-.0696,1.1675,.6722;.2169,.9896,-.8437;1.8707,1.9496,.2204;-1.7108,-2.8527,-1.126;-1.6566,2.0145,-.5682;.4289,-.3619,-2.0385;-.2076,-1.0368,-1.7112;-.3715,.0866,2.0968;.1689,-.7027,1.8481;.2146,-.2085,-2.9666;-.1274,.3164,3.0014;-1.2149,-2.1205,-.7402;-1.8689,-1.5567,-.2589;2.8404,1.9105,.3683;2.947,1.9466,1.3269;-2.6144,1.9684,-.7794;-3.0124,2.7141,-.3136;.9538,-2.0681,1.0726;1.6651,-1.6417,.5472;.2404,-2.2344,.4252;2.7966,-.7519,-.5948;2.9209,.1402,-.2115;2.0692,-.6284,-1.2358;-2.7635,-.4091,.7253;-2.0285,-.2182,1.3415;-2.8309,.4051,.1842; 0.8637903 0.6231520 0.5320280 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= 1.55D-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 -688.328663853288 -688.328663853 1 6.859576771663e+02 -2.849614140588e+03 8.638807584936e+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= 3.93D+01 1.32D+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= 1.35D+00 1.51D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.69D-02 1.60D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 5.64D-05 6.25D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 1.08D-07 3.07D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 1.21D-10 8.21D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 8.20D-14 2.38D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 9.11D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.727 -0.103 98.804 1.044 1.241 98.092 93.999 0.199 90.999 2.054 1.788 92.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4456.900S Sat Oct 1 04:32:41 2022 -19.13041 -19.12994 -19.12892 -19.12384 -19.12340 -19.12054 -19.11539 -19.11487 -19.11277 -1.03026 -1.02002 -1.01825 -1.01476 -1.01112 -1.00510 -1.00058 -0.99449 -0.99087 -0.54780 -0.54327 -0.53495 -0.53383 -0.53002 -0.52787 -0.52299 -0.52020 -0.51876 -0.43838 -0.43496 -0.41010 -0.40550 -0.40318 -0.40040 -0.39040 -0.38340 -0.37044 -0.33216 -0.32996 -0.32775 -0.32351 -0.32157 -0.31967 -0.31890 -0.31704 -0.31283 0.00456 0.04061 0.04622 0.05138 0.07326 0.08091 0.09587 0.10227 0.10698 0.11847 0.12434 0.13092 0.14186 0.14776 0.15282 0.15622 0.16315 0.16634 0.17102 0.17618 0.18592 0.19535 0.20603 0.20707 0.21242 0.21587 0.21909 0.23202 0.23870 0.23985 0.25168 0.25720 0.25963 0.26153 0.26874 0.27370 0.27482 0.27656 0.28172 0.28470 0.28743 0.29206 0.30258 0.32595 0.32694 0.36598 0.37417 0.41883 0.43494 0.44850 0.45881 0.47905 0.49023 0.50556 0.52202 0.52386 0.53330 0.54021 0.54813 0.55589 0.56767 0.58032 0.58900 0.59794 0.60210 0.62100 0.62642 0.64408 0.65514 0.66483 0.68576 0.69615 0.90393 0.92209 0.95352 0.96869 0.97434 0.98548 0.99224 1.01081 1.01317 1.02090 1.03453 1.04200 1.04823 1.05592 1.06049 1.06276 1.06828 1.07402 1.08122 1.08569 1.10204 1.10700 1.11701 1.12226 1.13129 1.16330 1.20889 1.23325 1.25302 1.26160 1.27435 1.28548 1.28827 1.29811 1.31007 1.31769 1.32230 1.34119 1.35629 1.37450 1.38310 1.39789 1.40325 1.42563 1.42950 1.45001 1.47906 1.48669 1.49119 1.51200 1.53056 1.54628 1.56483 1.57386 1.59217 1.60059 1.60971 1.62989 1.64735 1.66111 1.67201 1.68799 1.69564 1.72096 1.72366 1.75641 1.76364 1.77949 1.78266 1.79603 1.82260 1.86073 2.03216 2.03585 2.04479 2.04980 2.06898 2.18208 2.19481 2.21539 2.28271 2.29568 2.32693 2.35002 2.37186 2.37513 2.40330 2.44237 2.45126 2.50734 2.53603 2.55177 2.56290 2.58072 2.59398 2.66074 2.69172 2.69961 2.70274 2.72154 2.73322 2.74545 2.76851 2.77466 2.80380 2.82816 2.84230 2.88745 3.06535 3.06985 3.07762 3.08718 3.09592 3.10570 3.11941 3.13083 3.13188 3.13969 3.14800 3.15747 3.16943 3.17375 3.17546 3.19350 3.20040 3.21172 3.29751 3.31099 3.31530 3.32199 3.33721 3.34792 3.36070 3.37261 3.38158 3.69020 3.69819 3.70765 3.72048 3.73291 3.74652 3.75904 3.75967 3.78260 3.90589 3.91088 3.91987 3.92337 3.93762 3.94260 3.94438 3.95481 3.96009 5.00367 5.01276 5.02179 5.02504 5.03559 5.03773 5.03985 5.05551 5.22881 5.34317 5.38467 5.39615 5.42036 5.43671 5.45179 5.46743 5.49685 5.51846 5.65723 5.66441 5.67636 5.68192 5.68939 5.69553 5.71895 5.74504 5.78205 49.86788 49.88667 49.90315 49.91623 49.92804 49.93612 49.94371 49.94806 49.98718 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 -0.800426 0.408239 0.416344 0.399007 0.359463 0.406686 -0.747145 0.391689 -0.762887 0.393513 0.349814 0.355993 -0.758970 0.400370 -0.717428 0.310051 -0.744695 0.324283 -0.739921 0.384297 0.361327 -0.757799 0.393121 0.361244 -0.734444 0.359170 0.389102 -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 0.024158 -0.005642 -0.013381 0.000863 -0.008369 -0.013726 0.005704 -0.003435 0.013828 -0.00000 -1.43896652e+00 5.99097906e-01 2.58820421e-01 1.01726547e+02 -1.03200355e-01 9.88043801e+01 1.04383115e+00 1.24131776e+00 9.80917423e+01 -0.0008 -0.0006 0.0007 6.9510 13.5724 14.3082 46.1039 52.5782 56.4519 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 46.0968 52.5578 56.4036 60.5054 67.6849 76.9237 87.1743 96.7777 149.8078 169.1788 174.8213 176.6634 183.7444 188.7526 205.6724 209.7685 215.6900 232.4676 235.3952 243.0915 247.0379 249.6352 256.9549 265.3357 271.5419 284.0836 401.8564 407.4007 422.9219 455.8534 479.4448 500.9625 520.1325 538.5549 595.5120 607.3873 628.9657 667.1789 697.4762 706.7613 721.5480 729.1018 755.8756 771.3751 810.7460 823.8346 856.6753 875.7745 1590.9931 1605.2692 1611.2056 1618.1125 1628.4004 1647.0665 1655.5099 1658.4419 1659.5389 3299.1991 3312.5202 3404.9974 3426.2444 3437.9518 3455.0355 3484.8523 3501.1523 3519.5609 3533.8469 3557.2685 3562.5688 3572.1854 3829.0058 3829.9181 3834.1010 3834.9234 3836.4835 5.5782 5.3944 6.3509 6.4503 7.0513 6.5039 6.3980 7.1563 4.6624 3.6339 3.5895 2.9527 4.2475 4.0780 5.5485 5.1922 5.4776 5.1848 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8208,.8931;-1.0253,-.6749,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; 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:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8207,.8931;-1.0253,-.6748,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; 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 CONF58 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 45 611.4640806516 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) -0.0267846680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981568 0.000000 0.982009 1.552984 0.000000 1.835324 2.140216 2.188393 0.000000 4.971134 4.699900 4.308009 6.140172 0.000000 1.831651 2.185089 2.153190 3.614956 4.899394 0.000000 2.796911 3.152055 1.816292 3.538938 3.408158 3.486883 0.000000 3.143200 3.249404 2.244784 4.119329 2.428897 3.566050 0.983815 0.000000 2.792229 1.813550 3.131818 3.466823 4.562850 3.531394 4.235872 3.973627 0.000000 3.108001 2.222021 3.179994 3.546883 4.123212 4.068706 3.910228 3.594733 0.988331 0.000000 3.389368 3.900645 2.437630 4.190093 3.753254 3.767693 0.964768 1.562184 5.105740 4.840244 0.000000 3.440512 2.480476 3.918751 3.793867 5.439278 4.238392 5.115686 4.903684 0.964713 1.567303 6.000783 0.000000 4.058263 3.757298 3.425387 5.197008 0.964843 4.162076 2.735077 1.769703 3.692013 3.259472 3.264369 4.595701 0.000000 3.783249 3.394973 3.343085 5.148631 1.567279 3.590906 3.142404 2.267006 3.239163 3.053096 3.672907 4.143801 0.988491 0.000000 2.804521 3.018672 3.033139 0.981657 6.755341 4.594617 4.095326 4.722436 4.078035 4.019451 4.744116 4.275738 5.824357 5.881543 0.000000 3.224278 3.183595 3.616769 1.543608 7.123559 4.978826 4.795398 5.299281 3.881279 3.874081 5.526730 3.861731 6.175383 6.162856 0.965204 0.000000 2.796128 3.037221 2.996412 4.595246 4.917331 0.981920 4.034559 3.961399 4.104213 4.667493 4.186460 4.817526 4.321961 3.640533 5.574523 5.946920 0.000000 3.279979 3.467565 3.699089 4.971392 5.774358 1.546776 4.927433 4.887694 4.437161 5.144721 5.098396 5.006123 5.175502 4.421578 5.946936 6.228534 0.965049 0.000000 4.031181 3.417118 3.683027 4.208126 3.542507 5.116062 3.586852 3.187727 2.729131 1.755547 4.507681 3.251988 2.827034 3.162598 4.459205 4.489459 5.696977 6.365664 0.000000 3.735985 3.303948 3.309882 3.611916 3.957573 5.064097 3.138722 2.995450 3.088007 2.193819 4.062523 3.615304 3.190717 3.625711 3.745864 3.889369 5.753821 6.449208 0.981709 0.000000 3.954779 3.424919 3.464797 4.495042 2.568158 4.758017 3.100267 2.489746 2.925035 2.091905 3.950807 3.644044 1.867851 2.318681 4.893230 5.061594 5.221564 5.967750 0.977636 1.547871 0.000000 3.659155 3.674831 3.122460 2.969829 5.001163 5.242575 2.800399 3.217524 4.240776 3.588187 3.547858 4.756411 4.240976 4.746254 2.831668 3.316320 6.059149 6.770287 2.812096 1.837351 3.126006 0.000000 3.216968 3.283197 2.903948 2.136209 5.589805 4.959205 3.130457 3.663556 4.021294 3.539247 3.877615 4.432372 4.742855 5.081693 1.864665 2.372956 5.857019 6.468365 3.224048 2.308142 3.637154 0.978872 0.000000 3.222160 3.382338 2.490535 2.967441 4.387287 4.616518 1.845518 2.361505 4.192188 3.623205 2.571283 4.865353 3.641089 4.162321 3.100643 3.737478 5.374780 6.151879 2.940307 2.090216 2.946647 0.977348 1.537895 0.000000 3.644487 3.121822 3.647038 5.224398 3.241373 2.961822 4.222850 3.586514 2.801575 3.153720 4.747561 3.557579 2.733949 1.756699 6.075516 6.206537 2.817597 3.300816 4.085532 4.600366 3.527796 5.724914 5.787209 5.220089 0.000000 3.212785 2.491058 3.357898 4.599970 3.623461 2.961491 4.181341 3.647498 1.846382 2.306437 4.857035 2.579791 2.934872 2.092401 5.402254 5.426021 3.102075 3.507979 3.519697 4.037225 3.170521 5.226348 5.199639 4.858139 0.977980 0.000000 3.206923 2.905873 3.269137 4.948908 3.685739 2.129658 4.019374 3.543098 3.131785 3.604757 4.424869 3.905508 3.137596 2.229490 5.870560 6.088145 1.849173 2.368991 4.607588 4.953239 4.056829 5.797750 5.771462 5.205360 0.979879 1.539994 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:.0945,1.6754,-.1516;-.0696,1.1675,.6722;.2169,.9896,-.8437;1.8707,1.9496,.2204;-1.7108,-2.8527,-1.126;-1.6566,2.0145,-.5682;.4289,-.3619,-2.0385;-.2076,-1.0368,-1.7112;-.3715,.0866,2.0968;.1689,-.7027,1.8481;.2146,-.2085,-2.9666;-.1274,.3164,3.0014;-1.2149,-2.1205,-.7402;-1.8689,-1.5567,-.2589;2.8404,1.9105,.3683;2.947,1.9466,1.3269;-2.6144,1.9684,-.7794;-3.0124,2.7141,-.3136;.9538,-2.0681,1.0726;1.6651,-1.6417,.5472;.2404,-2.2344,.4252;2.7966,-.7519,-.5948;2.9209,.1402,-.2115;2.0692,-.6284,-1.2358;-2.7635,-.4091,.7253;-2.0285,-.2182,1.3415;-2.8309,.4051,.1842; 0.8637903 0.6231520 0.5320280 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= 1.55D-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 -688.328663853278 -688.328663853 1 6.859576683781e+02 -2.849614137995e+03 8.638807646889e+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. PT78S Sat Oct 1 04:32:51 2022 -19.13041 -19.12994 -19.12892 -19.12384 -19.12340 -19.12054 -19.11540 -19.11487 -19.11277 -1.03026 -1.02002 -1.01825 -1.01476 -1.01112 -1.00510 -1.00058 -0.99449 -0.99087 -0.54780 -0.54327 -0.53495 -0.53383 -0.53002 -0.52787 -0.52299 -0.52020 -0.51876 -0.43838 -0.43496 -0.41010 -0.40550 -0.40318 -0.40040 -0.39040 -0.38340 -0.37044 -0.33216 -0.32996 -0.32775 -0.32351 -0.32157 -0.31967 -0.31890 -0.31704 -0.31283 0.00456 0.04061 0.04622 0.05138 0.07326 0.08091 0.09587 0.10227 0.10698 0.11847 0.12434 0.13092 0.14186 0.14776 0.15282 0.15622 0.16315 0.16634 0.17102 0.17618 0.18592 0.19535 0.20603 0.20707 0.21242 0.21587 0.21909 0.23202 0.23870 0.23985 0.25168 0.25720 0.25963 0.26153 0.26874 0.27370 0.27482 0.27656 0.28172 0.28470 0.28743 0.29206 0.30258 0.32595 0.32694 0.36598 0.37417 0.41883 0.43494 0.44850 0.45881 0.47905 0.49023 0.50556 0.52202 0.52386 0.53330 0.54021 0.54813 0.55589 0.56767 0.58032 0.58900 0.59794 0.60210 0.62100 0.62642 0.64408 0.65514 0.66483 0.68576 0.69615 0.90393 0.92209 0.95352 0.96869 0.97434 0.98548 0.99224 1.01081 1.01317 1.02090 1.03453 1.04200 1.04823 1.05592 1.06049 1.06276 1.06828 1.07402 1.08122 1.08569 1.10204 1.10700 1.11701 1.12226 1.13129 1.16330 1.20889 1.23325 1.25302 1.26160 1.27435 1.28548 1.28827 1.29811 1.31007 1.31769 1.32230 1.34119 1.35629 1.37450 1.38310 1.39789 1.40325 1.42563 1.42950 1.45001 1.47906 1.48669 1.49119 1.51200 1.53056 1.54628 1.56483 1.57386 1.59217 1.60059 1.60971 1.62989 1.64735 1.66111 1.67201 1.68799 1.69564 1.72096 1.72366 1.75641 1.76364 1.77949 1.78266 1.79603 1.82260 1.86073 2.03216 2.03585 2.04479 2.04980 2.06898 2.18208 2.19481 2.21539 2.28271 2.29568 2.32693 2.35002 2.37186 2.37513 2.40330 2.44237 2.45126 2.50734 2.53603 2.55177 2.56290 2.58072 2.59398 2.66074 2.69172 2.69961 2.70274 2.72154 2.73322 2.74545 2.76851 2.77466 2.80380 2.82816 2.84230 2.88745 3.06535 3.06985 3.07762 3.08718 3.09592 3.10570 3.11941 3.13083 3.13188 3.13969 3.14800 3.15747 3.16943 3.17375 3.17546 3.19350 3.20040 3.21172 3.29751 3.31099 3.31530 3.32199 3.33721 3.34792 3.36070 3.37261 3.38158 3.69020 3.69819 3.70765 3.72048 3.73291 3.74652 3.75904 3.75967 3.78260 3.90589 3.91088 3.91987 3.92337 3.93762 3.94260 3.94438 3.95481 3.96009 5.00367 5.01276 5.02179 5.02504 5.03559 5.03773 5.03985 5.05551 5.22881 5.34317 5.38467 5.39615 5.42036 5.43671 5.45179 5.46743 5.49685 5.51846 5.65723 5.66441 5.67636 5.68192 5.68939 5.69553 5.71895 5.74504 5.78205 49.86788 49.88667 49.90315 49.91623 49.92804 49.93612 49.94371 49.94806 49.98718 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 -0.800426 0.408239 0.416344 0.399007 0.359463 0.406686 -0.747145 0.391689 -0.762887 0.393513 0.349814 0.355993 -0.758970 0.400370 -0.717428 0.310051 -0.744694 0.324283 -0.739920 0.384297 0.361327 -0.757800 0.393121 0.361244 -0.734444 0.359170 0.389102 -0.00000 -3.6575 1.5228 0.6579 4.0161 -86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684 -21.2545 1.7325 19.5220 3.4418 8.2690 15.7684 -34.7380 -0.5727 2.2135 -59.0089 16.7756 20.1694 13.2983 7.9505 -8.9358 -7.4292 -1730.5439 -839.9060 -337.3346 -43.4983 109.7107 -12.2059 101.0847 16.1414 59.1127 -366.0173 -345.6908 -243.0507 72.5551 17.1811 52.7872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286639 RMSD=1.564e-09 Dipole=1.2572923,0.9372046,0.1933755 Quadrupole=-7.5476944,2.4989757,5.0487186,-12.6094278,-4.7874221,13.6575679 PG=C01 [X(H18O9)] 0 0.5293209523 -0.142653846 1.603397897 0 0.1203065379 0.6467086349 1.1873583416 0 0.5347292254 -0.820750287 0.893117261 0 -1.025328785 -0.6748502585 2.4208596599 0 1.0466436071 -0.2083883076 -3.3403085656 0 2.2776264383 0.3506633458 1.3688531087 0 0.490457196 -1.9950498806 -0.4917935458 0 0.6506755761 -1.4134062411 -1.2689120746 0 -0.6360324291 2.0164974763 0.2705203238 0 -1.2155627795 1.5208470358 -0.3581874103 0 1.1489360036 -2.6988814123 -0.5342624727 0 -1.1872059373 2.6930631257 0.6817851056 0 0.6879854287 -0.0973826 -2.4515096229 0 1.181729073 0.6521916592 -2.037420065 0 -1.907864041 -1.0173857703 2.6805748906 0 -2.4317876268 -0.2307157279 2.8762102354 0 3.1530401443 0.6304669174 1.0231252886 0 3.4999116303 1.2458305394 1.6806411139 0 -1.933197416 0.4343111022 -1.5356366339 0 -2.1411716773 -0.3617236347 -1.0000730484 0 -1.0941429194 0.2117631051 -1.9853386941 0 -2.2625547905 -1.891320828 0.0105986633 0 -2.2625615149 -1.5988341752 0.9447512315 0 -1.3234979814 -2.0957094381 -0.1671822405 0 1.8239452391 1.9698888849 -1.069316096 0 0.9893165324 2.1551569894 -0.5944318317 0 2.3889640392 1.5462325646 -0.390027954 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:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8207,.8931;-1.0253,-.6748,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; 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 CONF58 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 45 611.4640806516 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) -0.0267846680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981568 0.000000 0.982009 1.552984 0.000000 1.835324 2.140216 2.188393 0.000000 4.971134 4.699900 4.308009 6.140172 0.000000 1.831651 2.185089 2.153190 3.614956 4.899394 0.000000 2.796911 3.152055 1.816292 3.538938 3.408158 3.486883 0.000000 3.143200 3.249404 2.244784 4.119329 2.428897 3.566050 0.983815 0.000000 2.792229 1.813550 3.131818 3.466823 4.562850 3.531394 4.235872 3.973627 0.000000 3.108001 2.222021 3.179994 3.546883 4.123212 4.068706 3.910228 3.594733 0.988331 0.000000 3.389368 3.900645 2.437630 4.190093 3.753254 3.767693 0.964768 1.562184 5.105740 4.840244 0.000000 3.440512 2.480476 3.918751 3.793867 5.439278 4.238392 5.115686 4.903684 0.964713 1.567303 6.000783 0.000000 4.058263 3.757298 3.425387 5.197008 0.964843 4.162076 2.735077 1.769703 3.692013 3.259472 3.264369 4.595701 0.000000 3.783249 3.394973 3.343085 5.148631 1.567279 3.590906 3.142404 2.267006 3.239163 3.053096 3.672907 4.143801 0.988491 0.000000 2.804521 3.018672 3.033139 0.981657 6.755341 4.594617 4.095326 4.722436 4.078035 4.019451 4.744116 4.275738 5.824357 5.881543 0.000000 3.224278 3.183595 3.616769 1.543608 7.123559 4.978826 4.795398 5.299281 3.881279 3.874081 5.526730 3.861731 6.175383 6.162856 0.965204 0.000000 2.796128 3.037221 2.996412 4.595246 4.917331 0.981920 4.034559 3.961399 4.104213 4.667493 4.186460 4.817526 4.321961 3.640533 5.574523 5.946920 0.000000 3.279979 3.467565 3.699089 4.971392 5.774358 1.546776 4.927433 4.887694 4.437161 5.144721 5.098396 5.006123 5.175502 4.421578 5.946936 6.228534 0.965049 0.000000 4.031181 3.417118 3.683027 4.208126 3.542507 5.116062 3.586852 3.187727 2.729131 1.755547 4.507681 3.251988 2.827034 3.162598 4.459205 4.489459 5.696977 6.365664 0.000000 3.735985 3.303948 3.309882 3.611916 3.957573 5.064097 3.138722 2.995450 3.088007 2.193819 4.062523 3.615304 3.190717 3.625711 3.745864 3.889369 5.753821 6.449208 0.981709 0.000000 3.954779 3.424919 3.464797 4.495042 2.568158 4.758017 3.100267 2.489746 2.925035 2.091905 3.950807 3.644044 1.867851 2.318681 4.893230 5.061594 5.221564 5.967750 0.977636 1.547871 0.000000 3.659155 3.674831 3.122460 2.969829 5.001163 5.242575 2.800399 3.217524 4.240776 3.588187 3.547858 4.756411 4.240976 4.746254 2.831668 3.316320 6.059149 6.770287 2.812096 1.837351 3.126006 0.000000 3.216968 3.283197 2.903948 2.136209 5.589805 4.959205 3.130457 3.663556 4.021294 3.539247 3.877615 4.432372 4.742855 5.081693 1.864665 2.372956 5.857019 6.468365 3.224048 2.308142 3.637154 0.978872 0.000000 3.222160 3.382338 2.490535 2.967441 4.387287 4.616518 1.845518 2.361505 4.192188 3.623205 2.571283 4.865353 3.641089 4.162321 3.100643 3.737478 5.374780 6.151879 2.940307 2.090216 2.946647 0.977348 1.537895 0.000000 3.644487 3.121822 3.647038 5.224398 3.241373 2.961822 4.222850 3.586514 2.801575 3.153720 4.747561 3.557579 2.733949 1.756699 6.075516 6.206537 2.817597 3.300816 4.085532 4.600366 3.527796 5.724914 5.787209 5.220089 0.000000 3.212785 2.491058 3.357898 4.599970 3.623461 2.961491 4.181341 3.647498 1.846382 2.306437 4.857035 2.579791 2.934872 2.092401 5.402254 5.426021 3.102075 3.507979 3.519697 4.037225 3.170521 5.226348 5.199639 4.858139 0.977980 0.000000 3.206923 2.905873 3.269137 4.948908 3.685739 2.129658 4.019374 3.543098 3.131785 3.604757 4.424869 3.905508 3.137596 2.229490 5.870560 6.088145 1.849173 2.368991 4.607588 4.953239 4.056829 5.797750 5.771462 5.205360 0.979879 1.539994 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:.0945,1.6754,-.1516;-.0696,1.1675,.6722;.2169,.9896,-.8437;1.8707,1.9496,.2204;-1.7108,-2.8527,-1.126;-1.6566,2.0145,-.5682;.4289,-.3619,-2.0385;-.2076,-1.0368,-1.7112;-.3715,.0866,2.0968;.1689,-.7027,1.8481;.2146,-.2085,-2.9666;-.1274,.3164,3.0014;-1.2149,-2.1205,-.7402;-1.8689,-1.5567,-.2589;2.8404,1.9105,.3683;2.947,1.9466,1.3269;-2.6144,1.9684,-.7794;-3.0124,2.7141,-.3136;.9538,-2.0681,1.0726;1.6651,-1.6417,.5472;.2404,-2.2344,.4252;2.7966,-.7519,-.5948;2.9209,.1402,-.2115;2.0692,-.6284,-1.2358;-2.7635,-.4091,.7253;-2.0285,-.2182,1.3415;-2.8309,.4051,.1842; 0.8637903 0.6231520 0.5320280 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= 1.55D-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 -688.328663853278 -688.328663853 1 6.859576683781e+02 -2.849614137995e+03 8.638807646889e+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 7.8096 158.76 0.0169 0.000 45 46 0.68496 -688.041664849 2 Singlet-A 7.8687 157.57 0.0573 0.000 40 46 -0.12784 42 46 -0.12103 44 46 0.66525 3 Singlet-A 7.9501 155.95 0.0643 0.000 42 46 0.14968 43 46 0.66272 4 Singlet-A 7.9580 155.80 0.0280 0.000 40 46 0.13100 41 46 0.13459 42 46 0.63139 43 46 -0.11570 44 46 0.14624 5 Singlet-A 8.0157 154.68 0.0546 0.000 40 46 -0.16619 41 46 0.62627 43 46 0.11852 6 Singlet-A 8.0281 154.44 0.0175 0.000 40 46 0.62183 41 46 0.14170 41 47 -0.11183 41 48 0.10010 42 46 -0.16537 7 Singlet-A 8.1164 152.76 0.0499 0.000 38 46 0.11036 39 46 0.66326 8 Singlet-A 8.1919 151.35 0.1702 0.000 37 46 -0.10685 38 46 0.65585 39 46 -0.11130 9 Singlet-A 8.2499 150.28 0.1692 0.000 37 46 0.66197 38 46 0.10453 10 Singlet-A 8.8315 140.39 0.0071 0.000 40 47 0.11502 41 47 -0.10149 42 47 -0.12029 44 47 0.13056 45 47 0.61407 11 Singlet-A 8.9244 138.93 0.0444 0.000 40 47 0.16691 40 48 -0.12432 41 46 0.17597 41 48 -0.31432 41 49 -0.16156 42 47 -0.15838 44 47 0.37336 44 48 -0.17912 45 47 -0.19244 12 Singlet-A 8.9385 138.71 0.0143 0.000 40 46 0.13565 40 47 -0.12976 41 47 0.31518 41 48 -0.27308 41 49 -0.11546 42 47 0.28140 43 47 -0.10121 44 47 -0.15709 44 48 -0.17949 45 47 0.22917 13 Singlet-A 9.0046 137.69 0.0095 0.000 42 47 0.10293 43 47 0.49574 44 47 -0.16742 45 48 -0.38795 45 49 0.10228 14 Singlet-A 9.0229 137.41 0.0209 0.000 40 47 -0.26372 42 47 0.28472 44 47 0.44883 44 48 0.17688 45 48 -0.20284 15 Singlet-A 9.0471 137.04 0.0068 0.000 42 47 0.16383 43 47 0.38788 43 48 0.12145 44 47 0.14648 45 48 0.46637 45 49 -0.13332 45 51 -0.10227 16 Singlet-A 9.0740 136.64 0.0366 0.000 40 47 0.32565 40 48 0.14087 41 47 -0.19481 41 48 0.10096 42 47 0.38613 44 48 -0.30110 17 Singlet-A 9.1211 135.93 0.0095 0.000 36 46 -0.11604 39 47 0.18992 40 47 0.22512 41 48 -0.16918 42 47 0.18345 42 48 0.24627 43 48 -0.21736 44 48 0.39567 44 49 0.11629 18 Singlet-A 9.1396 135.66 0.0155 0.000 37 47 -0.12543 38 47 -0.12485 39 46 0.11651 39 47 0.43341 39 48 0.21668 40 47 -0.12940 41 47 -0.17885 43 47 0.11474 44 48 -0.20627 45 49 -0.11146 19 Singlet-A 9.1608 135.34 0.0313 0.000 38 47 -0.22976 38 49 0.13957 39 49 0.10209 40 48 -0.13311 41 47 -0.18543 42 47 0.12260 43 49 -0.21895 44 49 -0.12256 45 48 0.12884 45 49 0.41392 20 Singlet-A 9.1789 135.08 0.0105 0.000 36 46 -0.11519 38 47 0.11869 40 47 -0.16171 40 48 0.21087 41 47 0.10181 42 47 -0.10949 42 48 0.25970 43 48 -0.22270 43 49 -0.11465 44 47 0.10353 44 48 -0.19906 44 49 0.13294 45 49 0.32172 PT3889.300S Sat Oct 1 04:40:59 2022 -19.13041 -19.12994 -19.12892 -19.12384 -19.12340 -19.12054 -19.11540 -19.11487 -19.11277 -1.03026 -1.02002 -1.01825 -1.01476 -1.01112 -1.00510 -1.00058 -0.99449 -0.99087 -0.54780 -0.54327 -0.53495 -0.53383 -0.53002 -0.52787 -0.52299 -0.52020 -0.51876 -0.43838 -0.43496 -0.41010 -0.40550 -0.40318 -0.40040 -0.39040 -0.38340 -0.37044 -0.33216 -0.32996 -0.32775 -0.32351 -0.32157 -0.31967 -0.31890 -0.31704 -0.31283 0.00456 0.04061 0.04622 0.05138 0.07326 0.08091 0.09587 0.10227 0.10698 0.11847 0.12434 0.13092 0.14186 0.14776 0.15282 0.15622 0.16315 0.16634 0.17102 0.17618 0.18592 0.19535 0.20603 0.20707 0.21242 0.21587 0.21909 0.23202 0.23870 0.23985 0.25168 0.25720 0.25963 0.26153 0.26874 0.27370 0.27482 0.27656 0.28172 0.28470 0.28743 0.29206 0.30258 0.32595 0.32694 0.36598 0.37417 0.41883 0.43494 0.44850 0.45881 0.47905 0.49023 0.50556 0.52202 0.52386 0.53330 0.54021 0.54813 0.55589 0.56767 0.58032 0.58900 0.59794 0.60210 0.62100 0.62642 0.64408 0.65514 0.66483 0.68576 0.69615 0.90393 0.92209 0.95352 0.96869 0.97434 0.98548 0.99224 1.01081 1.01317 1.02090 1.03453 1.04200 1.04823 1.05592 1.06049 1.06276 1.06828 1.07402 1.08122 1.08569 1.10204 1.10700 1.11701 1.12226 1.13129 1.16330 1.20889 1.23325 1.25302 1.26160 1.27435 1.28548 1.28827 1.29811 1.31007 1.31769 1.32230 1.34119 1.35629 1.37450 1.38310 1.39789 1.40325 1.42563 1.42950 1.45001 1.47906 1.48669 1.49119 1.51200 1.53056 1.54628 1.56483 1.57386 1.59217 1.60059 1.60971 1.62989 1.64735 1.66111 1.67201 1.68799 1.69564 1.72096 1.72366 1.75641 1.76364 1.77949 1.78266 1.79603 1.82260 1.86073 2.03216 2.03585 2.04479 2.04980 2.06898 2.18208 2.19481 2.21539 2.28271 2.29568 2.32693 2.35002 2.37186 2.37513 2.40330 2.44237 2.45126 2.50734 2.53603 2.55177 2.56290 2.58072 2.59398 2.66074 2.69172 2.69961 2.70274 2.72154 2.73322 2.74545 2.76851 2.77466 2.80380 2.82816 2.84230 2.88745 3.06535 3.06985 3.07762 3.08718 3.09592 3.10570 3.11941 3.13083 3.13188 3.13969 3.14800 3.15747 3.16943 3.17375 3.17546 3.19350 3.20040 3.21172 3.29751 3.31099 3.31530 3.32199 3.33721 3.34792 3.36070 3.37261 3.38158 3.69020 3.69819 3.70765 3.72048 3.73291 3.74652 3.75904 3.75967 3.78260 3.90589 3.91088 3.91987 3.92337 3.93762 3.94260 3.94438 3.95481 3.96009 5.00367 5.01276 5.02179 5.02504 5.03559 5.03773 5.03985 5.05551 5.22881 5.34317 5.38467 5.39615 5.42036 5.43671 5.45179 5.46743 5.49685 5.51846 5.65723 5.66441 5.67636 5.68192 5.68939 5.69553 5.71895 5.74504 5.78205 49.86788 49.88667 49.90315 49.91623 49.92804 49.93612 49.94371 49.94806 49.98718 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 -0.800426 0.408239 0.416344 0.399007 0.359463 0.406686 -0.747145 0.391689 -0.762887 0.393513 0.349814 0.355993 -0.758970 0.400370 -0.717428 0.310051 -0.744694 0.324283 -0.739920 0.384297 0.361327 -0.757800 0.393121 0.361244 -0.734444 0.359170 0.389102 -0.00000 -3.6575 1.5228 0.6579 4.0161 -86.2634 -63.2764 -45.4869 3.4418 8.2690 15.7684 -21.2545 1.7325 19.5220 3.4418 8.2690 15.7684 -34.7380 -0.5727 2.2135 -59.0089 16.7756 20.1694 13.2983 7.9505 -8.9358 -7.4292 -1730.5439 -839.9060 -337.3346 -43.4983 109.7107 -12.2059 101.0847 16.1414 59.1127 -366.0173 -345.6908 -243.0507 72.5551 17.1811 52.7872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286639 RMSD=1.564e-09 PG=C01 [X(H18O9)] 0 0.5293209523 -0.142653846 1.603397897 0 0.1203065379 0.6467086349 1.1873583416 0 0.5347292254 -0.820750287 0.893117261 0 -1.025328785 -0.6748502585 2.4208596599 0 1.0466436071 -0.2083883076 -3.3403085656 0 2.2776264383 0.3506633458 1.3688531087 0 0.490457196 -1.9950498806 -0.4917935458 0 0.6506755761 -1.4134062411 -1.2689120746 0 -0.6360324291 2.0164974763 0.2705203238 0 -1.2155627795 1.5208470358 -0.3581874103 0 1.1489360036 -2.6988814123 -0.5342624727 0 -1.1872059373 2.6930631257 0.6817851056 0 0.6879854287 -0.0973826 -2.4515096229 0 1.181729073 0.6521916592 -2.037420065 0 -1.907864041 -1.0173857703 2.6805748906 0 -2.4317876268 -0.2307157279 2.8762102354 0 3.1530401443 0.6304669174 1.0231252886 0 3.4999116303 1.2458305394 1.6806411139 0 -1.933197416 0.4343111022 -1.5356366339 0 -2.1411716773 -0.3617236347 -1.0000730484 0 -1.0941429194 0.2117631051 -1.9853386941 0 -2.2625547905 -1.891320828 0.0105986633 0 -2.2625615149 -1.5988341752 0.9447512315 0 -1.3234979814 -2.0957094381 -0.1671822405 0 1.8239452391 1.9698888849 -1.069316096 0 0.9893165324 2.1551569894 -0.5944318317 0 2.3889640392 1.5462325646 -0.390027954 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:.5293,-.1427,1.6034;.1203,.6467,1.1874;.5347,-.8207,.8931;-1.0253,-.6748,2.4209;1.0466,-.2084,-3.3403;2.2776,.3507,1.3689;.4905,-1.995,-.4918;.6507,-1.4134,-1.2689;-.636,2.0165,.2705;-1.2156,1.5208,-.3582;1.1489,-2.6989,-.5343;-1.1872,2.6931,.6818;.688,-.0974,-2.4515;1.1817,.6522,-2.0374;-1.9079,-1.0174,2.6806;-2.4318,-.2307,2.8762;3.153,.6305,1.0231;3.4999,1.2458,1.6806;-1.9332,.4343,-1.5356;-2.1412,-.3617,-1.0001;-1.0941,.2118,-1.9853;-2.2626,-1.8913,.0106;-2.2626,-1.5988,.9448;-1.3235,-2.0957,-.1672;1.8239,1.9699,-1.0693;.9893,2.1552,-.5944;2.389,1.5462,-.39; 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 CONF58 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 45 611.4640806516 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) -0.0267846680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981568 0.000000 0.982009 1.552984 0.000000 1.835324 2.140216 2.188393 0.000000 4.971134 4.699900 4.308009 6.140172 0.000000 1.831651 2.185089 2.153190 3.614956 4.899394 0.000000 2.796911 3.152055 1.816292 3.538938 3.408158 3.486883 0.000000 3.143200 3.249404 2.244784 4.119329 2.428897 3.566050 0.983815 0.000000 2.792229 1.813550 3.131818 3.466823 4.562850 3.531394 4.235872 3.973627 0.000000 3.108001 2.222021 3.179994 3.546883 4.123212 4.068706 3.910228 3.594733 0.988331 0.000000 3.389368 3.900645 2.437630 4.190093 3.753254 3.767693 0.964768 1.562184 5.105740 4.840244 0.000000 3.440512 2.480476 3.918751 3.793867 5.439278 4.238392 5.115686 4.903684 0.964713 1.567303 6.000783 0.000000 4.058263 3.757298 3.425387 5.197008 0.964843 4.162076 2.735077 1.769703 3.692013 3.259472 3.264369 4.595701 0.000000 3.783249 3.394973 3.343085 5.148631 1.567279 3.590906 3.142404 2.267006 3.239163 3.053096 3.672907 4.143801 0.988491 0.000000 2.804521 3.018672 3.033139 0.981657 6.755341 4.594617 4.095326 4.722436 4.078035 4.019451 4.744116 4.275738 5.824357 5.881543 0.000000 3.224278 3.183595 3.616769 1.543608 7.123559 4.978826 4.795398 5.299281 3.881279 3.874081 5.526730 3.861731 6.175383 6.162856 0.965204 0.000000 2.796128 3.037221 2.996412 4.595246 4.917331 0.981920 4.034559 3.961399 4.104213 4.667493 4.186460 4.817526 4.321961 3.640533 5.574523 5.946920 0.000000 3.279979 3.467565 3.699089 4.971392 5.774358 1.546776 4.927433 4.887694 4.437161 5.144721 5.098396 5.006123 5.175502 4.421578 5.946936 6.228534 0.965049 0.000000 4.031181 3.417118 3.683027 4.208126 3.542507 5.116062 3.586852 3.187727 2.729131 1.755547 4.507681 3.251988 2.827034 3.162598 4.459205 4.489459 5.696977 6.365664 0.000000 3.735985 3.303948 3.309882 3.611916 3.957573 5.064097 3.138722 2.995450 3.088007 2.193819 4.062523 3.615304 3.190717 3.625711 3.745864 3.889369 5.753821 6.449208 0.981709 0.000000 3.954779 3.424919 3.464797 4.495042 2.568158 4.758017 3.100267 2.489746 2.925035 2.091905 3.950807 3.644044 1.867851 2.318681 4.893230 5.061594 5.221564 5.967750 0.977636 1.547871 0.000000 3.659155 3.674831 3.122460 2.969829 5.001163 5.242575 2.800399 3.217524 4.240776 3.588187 3.547858 4.756411 4.240976 4.746254 2.831668 3.316320 6.059149 6.770287 2.812096 1.837351 3.126006 0.000000 3.216968 3.283197 2.903948 2.136209 5.589805 4.959205 3.130457 3.663556 4.021294 3.539247 3.877615 4.432372 4.742855 5.081693 1.864665 2.372956 5.857019 6.468365 3.224048 2.308142 3.637154 0.978872 0.000000 3.222160 3.382338 2.490535 2.967441 4.387287 4.616518 1.845518 2.361505 4.192188 3.623205 2.571283 4.865353 3.641089 4.162321 3.100643 3.737478 5.374780 6.151879 2.940307 2.090216 2.946647 0.977348 1.537895 0.000000 3.644487 3.121822 3.647038 5.224398 3.241373 2.961822 4.222850 3.586514 2.801575 3.153720 4.747561 3.557579 2.733949 1.756699 6.075516 6.206537 2.817597 3.300816 4.085532 4.600366 3.527796 5.724914 5.787209 5.220089 0.000000 3.212785 2.491058 3.357898 4.599970 3.623461 2.961491 4.181341 3.647498 1.846382 2.306437 4.857035 2.579791 2.934872 2.092401 5.402254 5.426021 3.102075 3.507979 3.519697 4.037225 3.170521 5.226348 5.199639 4.858139 0.977980 0.000000 3.206923 2.905873 3.269137 4.948908 3.685739 2.129658 4.019374 3.543098 3.131785 3.604757 4.424869 3.905508 3.137596 2.229490 5.870560 6.088145 1.849173 2.368991 4.607588 4.953239 4.056829 5.797750 5.771462 5.205360 0.979879 1.539994 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:.0945,1.6754,-.1516;-.0696,1.1675,.6722;.2169,.9896,-.8437;1.8707,1.9496,.2204;-1.7108,-2.8527,-1.126;-1.6566,2.0145,-.5682;.4289,-.3619,-2.0385;-.2076,-1.0368,-1.7112;-.3715,.0866,2.0968;.1689,-.7027,1.8481;.2146,-.2085,-2.9666;-.1274,.3164,3.0014;-1.2149,-2.1205,-.7402;-1.8689,-1.5567,-.2589;2.8404,1.9105,.3683;2.947,1.9466,1.3269;-2.6144,1.9684,-.7794;-3.0124,2.7141,-.3136;.9538,-2.0681,1.0726;1.6651,-1.6417,.5472;.2404,-2.2344,.4252;2.7966,-.7519,-.5948;2.9209,.1402,-.2115;2.0692,-.6284,-1.2358;-2.7635,-.4091,.7253;-2.0285,-.2182,1.3415;-2.8309,.4051,.1842; 0.8637903 0.6231520 0.5320280 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= 9.79D-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 -688.335719317003 -688.353053776712 -0.017334459710 -688.353130353262 -0.000076576549 -688.353144706807 -0.000014353546 -688.353152358518 -0.000007651711 -688.353152417561 -0.000000059043 -688.353152427845 -0.000000010284 -688.353152428216 -0.000000000371 -688.353152428 8 6.858943143997e+02 -2.849835420149e+03 8.641409122463e+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. PT1097.900S Sat Oct 1 04:43:17 2022 -19.13017 -19.12965 -19.12853 -19.12358 -19.12317 -19.12027 -19.11525 -19.11469 -19.11264 -1.02930 -1.01910 -1.01723 -1.01362 -1.01006 -1.00394 -0.99947 -0.99332 -0.98975 -0.54681 -0.54218 -0.53392 -0.53256 -0.52885 -0.52668 -0.52181 -0.51911 -0.51765 -0.43841 -0.43491 -0.41024 -0.40570 -0.40322 -0.40057 -0.39056 -0.38352 -0.37061 -0.33242 -0.33015 -0.32798 -0.32370 -0.32182 -0.31984 -0.31911 -0.31709 -0.31308 0.00358 0.03887 0.04456 0.04978 0.07156 0.07925 0.09475 0.10130 0.10619 0.11743 0.12328 0.12975 0.14064 0.14604 0.15073 0.15446 0.16130 0.16453 0.16934 0.17395 0.18412 0.19301 0.20266 0.20426 0.20883 0.21173 0.21516 0.22838 0.23413 0.23748 0.24710 0.24985 0.25608 0.25775 0.26593 0.27022 0.27236 0.27277 0.27910 0.28122 0.28459 0.28764 0.29158 0.31008 0.31572 0.34826 0.35899 0.39632 0.41742 0.43311 0.44722 0.45940 0.46584 0.48757 0.49303 0.49788 0.50603 0.51219 0.51664 0.52098 0.52848 0.53615 0.54612 0.54957 0.55451 0.56370 0.57034 0.57786 0.58848 0.59197 0.62114 0.62548 0.63253 0.64305 0.67066 0.67681 0.68557 0.69145 0.69839 0.70568 0.71124 0.71734 0.72367 0.72728 0.73909 0.75177 0.77268 0.78281 0.80286 0.81137 0.82697 0.83977 0.84093 0.85724 0.86676 0.87326 0.88422 0.88899 0.89532 0.90327 0.90581 0.91252 0.91783 0.92821 0.93662 0.94194 0.94323 0.95401 0.96126 0.97162 0.98231 0.98539 0.99508 1.00411 1.01143 1.01912 1.02108 1.02611 1.03628 1.04867 1.05600 1.06724 1.06934 1.07344 1.07640 1.07871 1.09382 1.10058 1.10357 1.10589 1.11974 1.12870 1.13370 1.13836 1.16175 1.18265 1.18557 1.20373 1.21144 1.22121 1.22936 1.24713 1.24827 1.26512 1.27016 1.28031 1.28947 1.29751 1.31885 1.32275 1.33097 1.33982 1.34550 1.35170 1.36663 1.37483 1.38884 1.39481 1.42009 1.42771 1.44131 1.45736 1.47170 1.48455 1.49620 1.50066 1.52509 1.53252 1.54236 1.54951 1.56236 1.57679 1.58542 1.60820 1.61607 1.63514 1.64165 1.64794 1.69122 1.70867 1.72889 1.75421 1.76838 1.79476 1.83589 1.85104 1.86454 1.90925 1.91938 1.97027 1.99343 2.00496 2.04886 2.06891 2.08365 2.13732 2.14924 2.17259 2.19089 2.21155 2.25373 2.27055 2.30252 2.31166 2.33416 2.34814 2.36769 2.69324 2.71289 2.72666 2.72843 2.74470 2.75481 2.76739 2.78408 2.78588 2.80299 2.83209 2.84114 2.85904 2.88154 2.95428 2.96118 3.01235 3.03578 3.10495 3.13042 3.15676 3.17154 3.17750 3.19648 3.19971 3.21894 3.23199 3.25112 3.25706 3.27353 3.29017 3.29820 3.31158 3.33202 3.34048 3.34834 3.35885 3.37598 3.38657 3.39426 3.40600 3.41455 3.42002 3.43268 3.44726 3.45736 3.46212 3.47375 3.48568 3.49364 3.49915 3.51059 3.51430 3.51974 3.54397 3.54807 3.55674 3.57350 3.58556 3.59650 3.61196 3.62633 3.79210 3.80481 3.82937 3.83969 3.85338 3.87171 3.92798 3.94000 3.95184 4.00351 4.01797 4.02386 4.03627 4.05730 4.08019 4.12622 4.13217 4.14703 4.15883 4.17602 4.18880 4.19211 4.20168 4.20603 4.22006 4.24037 4.24892 4.28330 4.32703 4.34059 4.34959 4.35862 4.37370 4.39144 4.40248 4.42143 4.43293 4.63798 4.64465 4.65026 4.66123 4.66777 4.73689 4.74391 4.76238 4.79729 4.83605 4.84860 4.86916 4.87867 4.88908 4.89785 4.90839 4.92799 4.94036 5.01414 5.02116 5.02804 5.04983 5.05132 5.05526 5.15778 5.16045 5.17977 5.18261 5.19598 5.20430 5.21501 5.22928 5.23954 5.24393 5.25560 5.26685 5.27554 5.28649 5.29463 5.30266 5.31366 5.31859 5.32443 5.34682 5.35324 5.37012 5.37621 5.39069 5.39866 5.40835 5.41007 5.41337 5.42654 5.42906 5.43986 5.45312 5.46364 5.47646 5.48664 5.50219 5.51633 5.54905 5.55292 5.57429 5.58975 5.59466 5.60388 5.60838 5.60985 5.61378 5.61947 5.62786 5.64520 5.66726 5.67681 5.71162 5.73013 5.73657 5.74886 5.77100 5.78873 5.80013 5.82717 5.83938 5.86416 5.87857 5.89569 5.92088 5.94932 5.96673 6.93299 6.94135 6.95591 6.96163 6.98127 6.98727 6.99645 7.00914 7.01259 7.03139 7.04016 7.05632 7.06841 7.07407 7.09626 7.11769 7.12051 7.18094 14.35360 14.35824 14.36534 14.37281 14.37599 14.37773 14.38271 14.38556 14.39235 14.39758 14.39915 14.40675 14.41664 14.41966 14.42489 14.43265 14.44327 14.46042 14.46571 14.46919 14.47876 14.48402 14.48705 14.49714 14.50812 14.52616 14.52850 14.67567 14.67812 14.67932 14.68270 14.68858 14.69825 14.70087 14.70625 14.80785 15.06107 15.06574 15.06966 15.06985 15.07404 15.07841 15.08082 15.08655 15.09281 50.00570 50.02263 50.03115 50.03808 50.05157 50.05954 50.06393 50.09438 50.10980 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 -0.848166 0.425461 0.438764 0.458489 0.316627 0.468366 -0.722426 0.424197 -0.746117 0.445480 0.307762 0.317995 -0.753924 0.458535 -0.755930 0.284973 -0.777556 0.294176 -0.825752 0.423166 0.390160 -0.826888 0.423253 0.388971 -0.809765 0.383139 0.417012 -0.00000 -3.5434 1.4015 0.5871 3.8555 -84.3729 -62.6387 -45.2353 3.4553 8.1400 15.1387 -20.2906 1.4436 18.8470 3.4553 8.1400 15.1387 -33.1503 -1.5340 2.2688 -57.0602 16.2018 19.1411 12.7985 7.6566 -8.7681 -7.3617 -1696.3647 -835.9153 -336.6953 -41.2321 107.4872 -10.7525 97.6354 16.4732 57.0113 -360.6154 -342.8485 -241.0790 69.1523 17.0459 50.9154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3531524 RMSD=7.176e-09 Dipole=1.2181329,0.8901165,0.1571207 Quadrupole=-7.1303629,2.3494885,4.7808744,-12.1974652,-4.7849328,13.0827149 PG=C01 [X(H18O9)] 0 0.5293209523 -0.142653846 1.603397897 0 0.1203065379 0.6467086349 1.1873583416 0 0.5347292254 -0.820750287 0.893117261 0 -1.025328785 -0.6748502585 2.4208596599 0 1.0466436071 -0.2083883076 -3.3403085656 0 2.2776264383 0.3506633458 1.3688531087 0 0.490457196 -1.9950498806 -0.4917935458 0 0.6506755761 -1.4134062411 -1.2689120746 0 -0.6360324291 2.0164974763 0.2705203238 0 -1.2155627795 1.5208470358 -0.3581874103 0 1.1489360036 -2.6988814123 -0.5342624727 0 -1.1872059373 2.6930631257 0.6817851056 0 0.6879854287 -0.0973826 -2.4515096229 0 1.181729073 0.6521916592 -2.037420065 0 -1.907864041 -1.0173857703 2.6805748906 0 -2.4317876268 -0.2307157279 2.8762102354 0 3.1530401443 0.6304669174 1.0231252886 0 3.4999116303 1.2458305394 1.6806411139 0 -1.933197416 0.4343111022 -1.5356366339 0 -2.1411716773 -0.3617236347 -1.0000730484 0 -1.0941429194 0.2117631051 -1.9853386941 0 -2.2625547905 -1.891320828 0.0105986633 0 -2.2625615149 -1.5988341752 0.9447512315 0 -1.3234979814 -2.0957094381 -0.1671822405 0 1.8239452391 1.9698888849 -1.069316096 0 0.9893165324 2.1551569894 -0.5944318317 0 2.3889640392 1.5462325646 -0.390027954