Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF193 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.862,-2.2977,-1.3735;-1.7826,-2.274,-.3979;-2.8099,-2.3312,-1.536;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9042,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9811;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6366;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211458/Gau-22918.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211458/" 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 CONF193 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 2 4 4 5 5 6 7 7 8 9 9 9 10 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 23 9 7 15 7 13 17 8 11 25 10 12 14 15 14 18 16 22 18 21 20 21 26 23 24 26 27 0.9791 0.9623 1.8116 1.7831 1.8062 0.9776 1.8047 0.9772 0.9611 0.9912 0.9621 1.668 0.9907 0.9624 1.8514 1.7058 0.9752 1.7161 0.9782 1.837 0.9871 1.7113 0.9624 0.987 1.7033 0.9796 0.963 0.9873 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 5 5 8 2 2 2 10 10 12 5 5 14 4 4 10 6 6 18 20 20 21 16 16 23 8 8 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 23 23 5 8 11 8 11 11 10 12 14 12 14 14 14 18 18 10 16 16 18 21 21 21 26 26 23 24 24 26 27 27 104.4194 95.7458 102.4707 92.5349 106.1701 118.3273 112.7547 119.9558 106.2358 98.2284 119.0326 111.6864 105.9955 95.0565 120.482 103.4531 102.6233 98.292 99.4951 103.7805 96.3929 104.3992 103.3428 108.7658 104.5223 105.1782 108.3877 95.8641 98.9028 104.1977 105.7573 105.3259 104.7097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 7 7 7 9 9 15 13 17 1 19 1 7 7 7 9 9 15 13 17 1 19 2 4 5 8 10 14 16 18 21 23 26 2 4 5 8 10 14 16 18 21 23 26 9 15 13 25 15 13 22 17 19 22 25 9 15 13 25 15 13 22 17 19 22 25 6 6 3 1 3 4 2 1 4 5 2 6 6 3 1 3 4 2 1 4 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6968 170.4351 176.1771 176.451 168.2698 171.2047 177.5415 180.3292 174.7732 180.0545 170.4393 179.2211 181.6222 179.3995 189.8423 188.877 186.8859 180.0942 180.412 185.9724 179.4775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 23 23 23 2 2 3 3 4 4 8 8 11 11 5 5 8 8 11 11 4 4 5 5 11 11 2 2 10 10 12 12 2 2 12 12 14 14 5 5 14 14 4 4 10 10 6 6 18 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 9 9 9 9 9 9 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 25 25 25 25 10 12 14 10 12 14 16 24 16 24 14 18 14 18 14 18 10 16 10 16 10 16 26 27 26 27 26 27 5 18 5 18 5 18 4 16 4 16 4 16 6 21 6 21 23 24 23 24 20 26 20 26 8 27 8 27 -74.9859 37.4319 -172.197 27.6129 140.0306 -69.5983 -22.5755 76.833 82.9211 -177.6704 -14.722 85.3398 -121.994 -21.9322 108.8845 -151.0537 13.3903 -83.9724 126.9273 29.5646 -112.2867 150.3506 -81.3692 28.5406 17.2387 127.1485 151.6929 -98.3973 106.7157 3.5877 7.5911 -95.537 -102.8604 154.0116 -124.5634 -20.1125 111.3557 -144.1934 -12.6626 91.7883 -95.6851 13.6544 9.9793 119.3189 118.7953 14.0655 19.104 -85.6259 -16.1113 95.6776 -126.6531 -14.8642 112.178 1.1307 0.7837 -110.2636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 602.7938165101 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00097 0.00147 0.00244 0.00310 0.00416 0.00518 0.00553 0.00629 0.00708 0.00801 0.00845 0.00945 0.01005 0.01201 0.01416 0.01615 0.01694 0.01789 0.02098 0.02397 0.02751 0.02978 0.03297 0.03402 0.03628 0.03933 0.04250 0.04456 0.04792 0.04809 0.05083 0.05299 0.05388 0.05494 0.05625 0.06015 0.06101 0.06307 0.06471 0.06691 0.06803 0.06964 0.07218 0.07235 0.07426 0.07729 0.08251 0.08421 0.09120 0.09683 0.10546 0.11957 0.13829 0.14120 0.19321 0.43029 0.45788 0.47861 0.48729 0.49324 0.49732 0.50112 0.50800 0.51389 0.51891 0.52387 0.54326 0.55081 0.55311 0.55474 0.56319 0.57998 0.61941 1.25090 -2.96435341e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D55 D56 1.85764 1.82308 3.50452 3.38115 3.46011 1.85030 3.43058 1.85163 1.84721 1.86636 1.82357 3.29531 1.87070 1.82323 3.56067 3.29960 1.84521 3.42736 1.85679 3.44468 1.85835 3.26318 1.82400 1.87361 3.32364 1.84750 1.84850 1.86114 1.82399 1.85952 1.78165 2.22928 1.53265 1.91169 2.09977 1.96643 2.08525 1.85444 1.75029 2.14953 1.74025 1.85922 1.63535 2.21173 1.81417 1.80945 1.67370 1.77617 1.83281 1.73123 1.80786 1.77188 1.84262 1.85103 2.03220 1.93708 1.68410 1.79867 1.81227 1.76913 1.91132 1.83573 2.91984 3.04245 3.02756 3.01854 3.01948 2.92220 3.01152 3.00751 3.02706 2.91436 3.02848 2.90293 3.09524 3.15796 3.15884 3.33801 3.31149 3.13166 3.12207 3.22340 3.14117 3.11521 -2.34722 -0.30651 2.28949 0.04053 2.08125 -1.60595 0.13734 1.93989 2.27342 -2.20721 -0.33684 1.37931 -2.24566 -0.52952 1.81214 -2.75491 0.27082 -1.50310 2.23546 0.46154 -1.86342 2.64584 -0.81384 1.10567 0.82047 2.73997 -3.13069 -1.21118 1.90937 0.09833 0.15855 -1.65249 -1.79549 2.67665 -1.93031 -0.07312 2.08104 -2.34495 -0.19151 1.66568 -1.81171 0.01492 0.02455 1.85118 1.84742 0.01000 0.03861 -1.79881 -1.73896 2.26747 2.68148 0.40473 -2.96885 1.34028 -0.84639 -2.82045 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00010 0.00018 -0.00001 0.00002 0.00012 0.00000 0.00001 0.00001 0.00001 0.00035 -0.00004 0.00000 -0.00009 0.00026 -0.00001 -0.00008 -0.00000 -0.00016 -0.00001 -0.00025 0.00000 0.00003 -0.00018 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00019 -0.00052 0.00018 0.00012 0.00014 -0.00026 -0.00007 -0.00008 0.00008 -0.00021 -0.00001 0.00000 0.00034 -0.00002 -0.00002 0.00001 -0.00001 -0.00016 -0.00004 -0.00009 -0.00001 0.00009 -0.00001 -0.00006 -0.00015 -0.00009 0.00009 0.00002 -0.00005 -0.00041 -0.00001 0.00004 -0.00011 0.00012 -0.00011 0.00030 0.00003 -0.00013 -0.00001 0.00010 0.00021 0.00012 0.00007 -0.00002 -0.00004 -0.00003 0.00004 0.00019 0.00003 0.00020 -0.00008 -0.00006 0.00000 -0.00018 0.00096 0.00097 0.00061 0.00014 0.00015 -0.00021 0.00002 0.00007 -0.00065 -0.00060 0.00001 -0.00002 -0.00016 -0.00019 0.00028 0.00025 -0.00011 0.00001 -0.00031 -0.00018 -0.00020 -0.00007 0.00041 0.00032 0.00067 0.00057 0.00022 0.00012 0.00009 0.00008 -0.00004 -0.00004 -0.00033 -0.00034 0.00016 0.00007 0.00032 0.00022 0.00017 0.00008 -0.00021 -0.00011 -0.00022 -0.00012 -0.00032 -0.00029 -0.00009 -0.00006 0.00009 0.00046 0.00005 0.00041 -0.00012 -0.00001 -0.00044 -0.00032 0.00000 -0.00000 -0.00004 -0.00004 -0.00007 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00023 0.00002 -0.00000 -0.00001 -0.00009 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00007 0.00000 -0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00006 0.00004 0.00010 -0.00010 -0.00007 -0.00003 0.00005 -0.00005 0.00002 -0.00005 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00009 0.00001 -0.00008 0.00000 0.00007 -0.00008 -0.00008 0.00006 -0.00007 0.00001 0.00011 0.00001 -0.00004 0.00003 -0.00008 0.00002 -0.00015 0.00008 -0.00002 0.00005 0.00003 -0.00005 -0.00007 0.00001 0.00008 0.00002 0.00005 -0.00008 -0.00002 -0.00003 -0.00015 0.00001 -0.00008 0.00004 0.00024 0.00009 0.00008 0.00008 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 -0.00008 -0.00014 -0.00002 0.00000 -0.00014 -0.00012 -0.00013 -0.00011 0.00006 0.00016 -0.00000 0.00010 0.00011 0.00021 -0.00008 -0.00009 -0.00007 -0.00008 -0.00006 -0.00008 0.00003 0.00001 0.00009 0.00006 0.00006 0.00003 -0.00008 -0.00008 -0.00009 -0.00009 -0.00013 -0.00013 -0.00001 -0.00008 -0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00011 -0.00001 0.00012 -0.00008 -0.00010 -0.00006 -0.00008 -0.00000 0.00000 0.00005 0.00014 -0.00008 0.00002 0.00011 0.00001 0.00000 0.00002 0.00000 0.00012 -0.00002 -0.00000 -0.00010 0.00017 -0.00000 -0.00013 0.00000 -0.00018 -0.00000 -0.00019 0.00001 0.00002 -0.00014 0.00001 -0.00001 0.00002 -0.00000 -0.00004 -0.00023 -0.00058 0.00022 0.00022 0.00004 -0.00033 -0.00010 -0.00003 0.00003 -0.00019 -0.00006 0.00001 0.00036 0.00002 -0.00003 0.00003 0.00001 -0.00015 -0.00003 -0.00017 0.00000 0.00002 -0.00001 0.00002 -0.00023 -0.00017 0.00015 -0.00005 -0.00004 -0.00030 0.00001 -0.00000 -0.00008 0.00004 -0.00010 0.00015 0.00011 -0.00015 0.00004 0.00013 0.00016 0.00005 0.00008 0.00006 -0.00001 0.00002 -0.00004 0.00017 -0.00001 0.00005 -0.00007 -0.00014 0.00004 0.00005 0.00105 0.00105 0.00069 0.00012 0.00012 -0.00024 0.00007 0.00005 -0.00073 -0.00075 -0.00001 -0.00002 -0.00030 -0.00031 0.00015 0.00014 -0.00005 0.00017 -0.00031 -0.00008 -0.00009 0.00013 0.00034 0.00022 0.00060 0.00049 0.00015 0.00004 0.00012 0.00009 0.00005 0.00002 -0.00028 -0.00030 0.00008 -0.00001 0.00022 0.00013 0.00004 -0.00005 -0.00022 -0.00019 -0.00023 -0.00020 -0.00031 -0.00030 -0.00009 -0.00008 0.00007 0.00057 0.00004 0.00053 -0.00021 -0.00012 -0.00050 -0.00040 1.85764 1.82309 3.50458 3.38129 3.46003 1.85031 3.43069 1.85164 1.84721 1.86638 1.82357 3.29543 1.87068 1.82323 3.56057 3.29977 1.84521 3.42723 1.85679 3.44450 1.85834 3.26299 1.82401 1.87363 3.32350 1.84751 1.84850 1.86117 1.82398 1.85948 1.78142 2.22869 1.53287 1.91191 2.09981 1.96610 2.08515 1.85442 1.75032 2.14934 1.74019 1.85923 1.63570 2.21175 1.81415 1.80948 1.67370 1.77602 1.83279 1.73105 1.80787 1.77190 1.84261 1.85105 2.03197 1.93691 1.68425 1.79862 1.81223 1.76884 1.91133 1.83573 2.91976 3.04249 3.02746 3.01869 3.01960 2.92205 3.01156 3.00763 3.02722 2.91441 3.02856 2.90299 3.09522 3.15798 3.15880 3.33817 3.31148 3.13171 3.12199 3.22325 3.14122 3.11527 -2.34617 -0.30545 2.29017 0.04065 2.08137 -1.60619 0.13741 1.93994 2.27269 -2.20796 -0.33684 1.37929 -2.24597 -0.52983 1.81229 -2.75476 0.27077 -1.50293 2.23515 0.46145 -1.86351 2.64598 -0.81350 1.10589 0.82107 2.74046 -3.13053 -1.21115 1.90949 0.09842 0.15860 -1.65247 -1.79576 2.67635 -1.93023 -0.07313 2.08126 -2.34482 -0.19147 1.66563 -1.81193 0.01473 0.02432 1.85098 1.84712 0.00970 0.03852 -1.79889 -1.73889 2.26804 2.68152 0.40526 -2.96906 1.34016 -0.84689 -2.82085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001501 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.454257e-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 2 4 4 5 5 6 7 7 8 9 9 9 10 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 23 9 7 15 7 13 17 8 11 25 10 12 14 15 14 18 16 22 18 21 20 21 26 23 24 26 27 0.983 0.9647 1.8545 1.7892 1.831 0.9791 1.8154 0.9798 0.9775 0.9876 0.965 1.7438 0.9899 0.9648 1.8842 1.7461 0.9764 1.8137 0.9826 1.8228 0.9834 1.7268 0.9652 0.9915 1.7588 0.9777 0.9782 0.9849 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 4 5 5 8 2 2 2 10 10 12 5 5 14 4 4 10 6 6 18 20 20 21 16 16 23 8 8 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 23 23 5 8 11 8 11 11 10 12 14 12 14 14 14 18 18 10 16 16 18 21 21 21 26 26 23 24 24 26 27 27 106.5427 102.0813 127.7281 87.8142 109.5316 120.3078 112.6681 119.4762 106.2518 100.2843 123.159 99.709 106.5254 93.6984 126.723 103.9444 103.6741 95.8957 101.7672 105.0124 99.192 103.5829 101.5214 105.5742 106.0563 116.4365 110.9866 96.4916 103.0562 103.8355 101.3637 109.5105 105.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 7 7 9 9 15 13 17 1 19 1 7 7 7 9 9 15 13 17 1 2 4 5 8 10 14 16 18 21 23 26 2 4 5 8 10 14 16 18 21 23 9 15 13 25 15 13 22 17 19 22 25 9 15 13 25 15 13 22 17 19 22 6 6 3 1 3 4 2 1 4 5 2 6 6 3 1 3 4 2 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.3196 173.4665 172.9498 173.0035 167.4296 172.5475 172.3174 173.4375 166.9803 173.5188 166.3258 177.344 180.938 180.988 191.2537 189.7343 179.4308 178.8812 184.687 179.976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 3 23 23 23 2 2 3 3 4 4 8 8 11 11 5 5 8 8 11 11 4 4 5 5 11 11 2 2 10 10 12 12 2 2 12 12 14 14 5 5 14 14 4 4 10 10 6 6 18 18 20 20 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 9 9 9 9 9 9 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 25 25 25 10 12 14 10 12 14 16 24 16 24 14 18 14 18 14 18 10 16 10 16 10 16 26 27 26 27 26 27 5 18 5 18 5 18 4 16 4 16 4 16 6 21 6 21 23 24 23 24 20 26 20 26 8 27 8 -134.4857 -17.5615 131.1778 2.3223 119.2466 -92.0141 7.8691 111.1477 130.2574 -126.464 -19.2993 79.0285 -128.667 -30.3392 103.8277 -157.8445 15.5169 -86.1213 128.0822 26.444 -106.7661 151.5957 -46.6294 63.35 47.0093 156.9888 -179.3751 -69.3957 109.3991 5.6337 9.0845 -94.6808 -102.8737 153.3609 -110.5988 -4.1893 119.2346 -134.3558 -10.973 95.4366 -103.8033 0.855 1.4066 106.0649 105.8495 0.5731 2.2121 -103.0643 -99.6352 129.9164 153.6374 23.1891 -170.1027 76.7923 -48.4947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258016922 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:-1.862,-2.2977,-1.3735;-1.7826,-2.2741,-.3979;-2.8099,-2.3312,-1.5361;-1.1797,1.0585,1.4468;1.0172,-.2781,1.8883;.8815,-1.629,-1.2631;.5035,1.4499,1.9724;.8969,2.0025,1.2496;-1.5381,-1.9041,1.3292;-1.7919,-.9468,1.3065;.6233,1.9475,2.787;-2.114,-2.3159,1.9812;1.1529,-1.2376,1.7627;.2452,-1.591,1.7159;-2.0136,.7264,1.0594;-1.8368,.7188,.0974;1.7334,-1.4196,-.8706;1.5469,-1.3457,.096;2.2774,1.0359,-1.8482;1.6716,1.1358,-2.5893;2.0789,.1398,-1.4853;-1.3095,.4193,-1.6367;-1.4829,-.5447,-1.6289;-.3566,.4889,-1.5168;1.5003,2.8708,-.0404;1.7818,2.1995,-.7073;.7368,3.3026,-.4357; 0.000000 0.979141 0.000000 0.962304 1.534279 0.000000 4.436666 3.856470 4.800511 0.000000 4.796681 4.129101 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1.538888 3.513761 3.840915 3.086606 3.232444 2.913178 2.058704 3.846541 3.582570 3.942042 3.505676 0.978191 0.000000 3.735196 3.649177 4.681474 4.471843 3.070375 0.961144 4.222445 4.111599 3.971957 4.170265 5.093894 4.872231 2.702629 2.988961 4.729726 4.272743 0.000000 3.832266 3.491597 4.755646 3.878017 2.152376 1.539529 3.524909 3.600499 3.368875 3.573759 4.352038 4.230490 1.716057 2.092479 4.230679 3.963771 0.987150 0.000000 5.336034 5.435357 6.108629 4.775868 4.156436 3.064738 4.232638 3.526535 5.770374 5.517442 5.005230 6.721803 4.412711 4.871634 5.192534 4.562046 2.698331 3.160003 0.000000 5.074775 5.325489 5.763043 4.942281 4.740917 3.166539 4.719405 4.011112 5.907405 5.613374 5.537430 6.865394 4.984205 5.291925 5.202050 4.438563 3.080209 3.658438 0.962438 0.000000 4.635181 4.681940 5.478027 4.478818 3.561299 2.147485 4.019228 3.513774 5.018092 4.894668 4.862056 5.968829 3.647484 4.074964 4.854716 4.262977 1.711347 2.233855 0.987010 1.541714 0.000000 2.785110 3.002116 3.134723 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2.221693 3.686319 4.363314 2.855559 0.987255 0.000000 6.244771 6.119495 6.747547 3.500390 4.277958 5.002668 3.047305 2.134567 5.949790 5.242798 3.497841 6.747988 5.061620 5.368246 4.054218 3.685570 4.845765 4.748246 3.083273 3.194894 3.592587 3.734043 4.599238 3.206480 0.962161 1.543641 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.8362733 0.6397502 0.5551683 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.71D-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 -1.30252333e+00 9.16755541e-01 -1.75061638e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002524094 0.000413044 -0.002547333 0.000518025 -0.000053053 0.003280133 -0.003166891 -0.000802393 -0.001271268 0.002503974 0.001061248 0.001435851 -0.000470766 0.003019919 0.000925693 -0.004612394 -0.001582560 -0.002194461 -0.000938256 -0.002302383 0.000108325 0.000246850 0.000524223 -0.000067868 0.001963382 -0.000934539 -0.000810584 -0.000627200 0.000621742 0.000355959 0.000510047 0.001350712 0.002591088 -0.001496884 -0.001584495 0.001716583 0.002467246 -0.001360122 0.000658930 -0.002768971 -0.001495635 -0.000053680 -0.002590763 0.000379515 0.000908018 0.000071911 0.000157714 -0.002394883 0.003306080 0.000236833 -0.000821507 0.000024758 -0.000312307 0.001905882 0.001751289 0.000969099 0.000350675 -0.001505812 0.000805537 -0.003128531 0.000176542 -0.001583230 0.000974414 -0.001809368 0.002248893 -0.000157958 -0.000503719 -0.002962814 -0.000150515 0.004406931 0.000832372 -0.000608229 0.001516808 0.001280979 0.001379224 0.000976804 -0.001062297 -0.001137968 -0.002473718 0.002133997 -0.001245990 0.004612394 0.001723838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330345667382 -688.330346022898 -0.000000355516 -688.330346021539 0.000000001359 -688.330346027956 -0.000000006417 -688.330346028058 -0.000000000102 -688.330346028 5 6.859655036075e+02 -2.847770831873e+03 8.633994606254e+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) PT35307.900S Fri Sep 30 19:42:06 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 -0.738794 0.410489 0.321179 0.397431 0.397533 0.316984 -0.814521 0.467614 -0.760853 0.410576 0.339853 0.338205 -0.754330 0.367462 -0.760804 0.378289 -0.761639 0.432261 -0.729534 0.295432 0.431328 -0.710015 0.406571 0.316973 -0.760359 0.449734 0.312935 -0.00000 -19.12957 -19.12873 -19.12822 -19.12807 -19.12436 -19.11415 -19.11325 -19.11296 -19.11237 -1.02857 -1.02261 -1.01935 -1.01115 -1.00826 -1.00658 -0.99776 -0.99390 -0.98845 -0.54882 -0.54123 -0.53658 -0.53276 -0.53035 -0.52560 -0.52214 -0.52069 -0.51823 -0.43890 -0.43424 -0.41448 -0.40871 -0.40450 -0.39391 -0.38670 -0.38311 -0.36723 -0.33143 -0.32964 -0.32682 -0.32423 -0.32279 -0.31933 -0.31613 -0.31418 -0.31221 0.00542 0.03616 0.04604 0.06603 0.07103 0.07670 0.09530 0.10544 0.10778 0.11754 0.11873 0.12865 0.14338 0.14754 0.15203 0.15792 0.15897 0.16826 0.17047 0.18621 0.18762 0.19528 0.20576 0.20860 0.21449 0.21607 0.22270 0.23241 0.23416 0.23746 0.24768 0.25693 0.25896 0.26498 0.27154 0.27357 0.27646 0.27900 0.28568 0.28904 0.29400 0.30023 0.30509 0.31765 0.33523 0.34646 0.37646 0.42350 0.43158 0.45403 0.45913 0.47111 0.49279 0.50920 0.51527 0.52583 0.53158 0.53945 0.55470 0.56733 0.57061 0.58140 0.58773 0.59771 0.61631 0.63281 0.64065 0.64372 0.65294 0.66271 0.66889 0.68756 0.92978 0.94423 0.95437 0.96008 0.97291 0.99100 0.99407 1.01059 1.02119 1.02564 1.03086 1.03550 1.04740 1.04959 1.05774 1.06875 1.07900 1.08468 1.08609 1.09346 1.09972 1.11015 1.11656 1.12258 1.13674 1.14319 1.16107 1.22289 1.23563 1.24478 1.27090 1.27857 1.28529 1.29818 1.30938 1.31643 1.32278 1.33622 1.35287 1.36367 1.37264 1.39957 1.40146 1.42441 1.43606 1.44665 1.45741 1.47136 1.49121 1.49846 1.50239 1.55412 1.56214 1.58104 1.58423 1.59353 1.59957 1.62250 1.63441 1.64834 1.65855 1.68789 1.69160 1.71696 1.72900 1.74415 1.77359 1.78404 1.79365 1.82035 1.83735 1.86675 2.01832 2.04203 2.04766 2.04868 2.05588 2.19052 2.21387 2.26378 2.28770 2.30221 2.32524 2.33803 2.35274 2.36331 2.38896 2.39115 2.44221 2.47510 2.52783 2.54739 2.56703 2.57475 2.61173 2.67201 2.68329 2.69312 2.71523 2.72738 2.73992 2.75482 2.77382 2.79583 2.81764 2.83204 2.83288 2.86606 3.06693 3.07494 3.08494 3.08747 3.09477 3.10015 3.10810 3.11847 3.13074 3.13462 3.14117 3.15243 3.15896 3.16200 3.17109 3.17233 3.18395 3.21533 3.29784 3.30827 3.31256 3.32264 3.33619 3.34895 3.35417 3.37191 3.38421 3.67393 3.68599 3.70020 3.70681 3.71933 3.72495 3.74801 3.74990 3.77401 3.90321 3.91020 3.91793 3.92458 3.93564 3.93732 3.94573 3.95768 3.96854 4.99981 5.00628 5.02061 5.02488 5.03366 5.04354 5.05280 5.06453 5.08462 5.35381 5.39299 5.40944 5.43272 5.43873 5.46310 5.47259 5.51231 5.53235 5.64326 5.65258 5.66493 5.67625 5.67944 5.70955 5.71753 5.75868 5.77874 49.87682 49.91092 49.91594 49.92201 49.92361 49.93257 49.93460 49.94492 49.97701 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 -0.753028 0.393316 0.365692 0.394389 0.394827 0.366836 -0.781165 0.429686 -0.761290 0.406079 0.346199 0.352128 -0.746711 0.358089 -0.784098 0.393527 -0.763129 0.390266 -0.760045 0.340637 0.418444 -0.751816 0.373308 0.377913 -0.735943 0.418707 0.317179 -0.00000 -3.88446761e-01 -3.55482764e-02 -7.30885616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9873 -0.0904 -1.8577 2.1057 -33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952 23.1429 8.0421 -31.1850 -0.9676 -6.1368 -4.8952 -65.0648 -0.1172 -2.2155 17.8043 3.0369 -33.8766 15.8325 -1.5551 0.9961 2.6562 -961.3966 -686.0881 -807.7397 19.7258 -112.7142 -14.3673 -52.2124 -9.0589 -6.9260 -185.1079 -302.2052 -338.7252 -17.4061 8.2722 -8.2703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.330346 9.752E-9 6.482E-6 -13.289441,8.9221326,4.3673083,16.5209646,-6.7959988,3.5338561 C01 [X(H18O9)] -0.810487 0.0852297 -0.1489803 0.000000216 -0.000011546 0.000004379 0.000004198 0.000005923 -0.000002086 0.000001783 0.000001765 -0.000001474 0.000004621 -0.000001410 0.000007942 0.000007883 0.000000948 -0.000000083 0.000000741 0.000005305 -0.000005236 -0.000010458 0.000010924 0.000004507 0.000011990 -0.000001084 -0.000016479 0.000012824 0.000005969 0.000017995 -0.000000798 -0.000006451 -0.000008127 -0.000000894 -0.000007774 0.000002698 0.000004636 -0.000006602 -0.000003483 0.000006057 -0.000002269 -0.000007457 0.000007294 -0.000003554 -0.000006375 -0.000005053 0.000007596 0.000011078 0.000001849 -0.000007368 -0.000003596 0.000001230 -0.000002862 0.000001660 0.000001254 0.000002472 -0.000003690 -0.000001637 -0.000009077 -0.000008973 -0.000007508 0.000013631 -0.000003925 -0.000013101 0.000004700 0.000005032 -0.000002909 -0.000006806 0.000011398 -0.000002855 0.000002676 -0.000003183 -0.000005873 0.000000753 0.000003604 -0.000003421 0.000000006 0.000002339 -0.000003248 0.000003634 0.000001590 -0.000008820 0.000000499 -0.000000055 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:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF193 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:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; Optimization 9Agua-solo CONF193 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/CONF193/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 2 4 4 5 5 6 7 7 8 9 9 9 10 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 23 9 7 15 7 13 17 8 11 25 10 12 14 15 14 18 16 22 18 21 20 21 26 23 24 26 27 0.983 0.9647 1.8545 1.7892 1.831 0.9791 1.8154 0.9798 0.9775 0.9876 0.965 1.7438 0.9899 0.9648 1.8842 1.7461 0.9764 1.8137 0.9826 1.8228 0.9834 1.7268 0.9652 0.9915 1.7588 0.9777 0.9782 0.9849 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 4 4 5 5 8 2 2 2 10 10 12 5 5 14 4 4 10 6 6 18 20 20 21 16 16 23 8 8 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 23 23 5 8 11 8 11 11 10 12 14 12 14 14 14 18 18 10 16 16 18 21 21 21 26 26 23 24 24 26 27 27 106.5427 102.0813 127.7281 87.8142 109.5316 120.3078 112.6681 119.4762 106.2518 100.2843 123.159 99.709 106.5254 93.6984 126.723 103.9444 103.6741 95.8957 101.7672 105.0124 99.192 103.5829 101.5214 105.5742 106.0563 116.4365 110.9866 96.4916 103.0562 103.8355 101.3637 109.5105 105.1795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 7 7 7 9 9 15 13 17 1 19 1 7 7 7 9 9 15 13 17 1 19 2 4 5 8 10 14 16 18 21 23 26 2 4 5 8 10 14 16 18 21 23 26 9 15 13 25 15 13 22 17 19 22 25 9 15 13 25 15 13 22 17 19 22 25 6 6 3 1 3 4 2 1 4 5 2 6 6 3 1 3 4 2 1 4 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.2945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3196 173.4665 172.9498 173.0035 167.4296 172.5475 172.3174 173.4375 166.9803 173.5188 166.3258 177.344 180.938 180.988 191.2537 189.7343 179.4308 178.8812 184.687 179.976 178.4886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 3 23 23 23 2 2 3 3 4 4 8 8 11 11 5 5 8 8 11 11 4 4 5 5 11 11 2 2 10 10 12 12 2 2 12 12 14 14 5 5 14 14 4 4 10 10 6 6 18 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 9 9 9 9 9 9 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 22 22 22 22 19 19 19 19 25 25 25 25 10 12 14 10 12 14 16 24 16 24 14 18 14 18 14 18 10 16 10 16 10 16 26 27 26 27 26 27 5 18 5 18 5 18 4 16 4 16 4 16 6 21 6 21 23 24 23 24 20 26 20 26 8 27 8 27 -134.4857 -17.5615 131.1778 2.3223 119.2466 -92.0141 7.8691 111.1477 130.2574 -126.464 -19.2993 79.0285 -128.667 -30.3392 103.8277 -157.8445 15.5169 -86.1213 128.0822 26.444 -106.7661 151.5957 -46.6294 63.35 47.0093 156.9888 -179.3751 -69.3957 109.3991 5.6337 9.0845 -94.6808 -102.8737 153.3609 -110.5988 -4.1893 119.2346 -134.3558 -10.973 95.4366 -103.8033 0.855 1.4066 106.0649 105.8495 0.5731 2.2121 -103.0643 -99.6352 129.9164 153.6374 23.1891 -170.1027 76.7923 -48.4947 -161.5996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00073 0.00128 0.00163 0.00186 0.00211 0.00251 0.00287 0.00306 0.00385 0.00411 0.00449 0.00563 0.00584 0.00627 0.00634 0.00686 0.00753 0.00813 0.00844 0.00863 0.00919 0.00952 0.01042 0.01061 0.01157 0.01236 0.01254 0.01294 0.01373 0.01373 0.01400 0.01542 0.01576 0.01658 0.01679 0.01722 0.01802 0.01911 0.01948 0.01983 0.02233 0.02461 0.02717 0.03895 0.04288 0.04506 0.04940 0.05249 0.05629 0.05783 0.06439 0.06686 0.07076 0.09146 0.10448 0.38011 0.41974 0.43394 0.43750 0.43903 0.44566 0.44885 0.45574 0.46057 0.46189 0.46718 0.47154 0.47446 0.52598 0.52691 0.52773 0.52795 0.52853 1.08278 Angle between quadratic step and forces= 63.18 degrees. 1 2 0.00080497 0.00000056 0.00000043 0.00000029 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 D55 D56 1.85764 1.82308 3.50452 3.38115 3.46011 1.85030 3.43058 1.85163 1.84721 1.86636 1.82357 3.29531 1.87070 1.82323 3.56067 3.29960 1.84521 3.42736 1.85679 3.44468 1.85835 3.26318 1.82400 1.87361 3.32364 1.84750 1.84850 1.86114 1.82399 1.85952 1.78165 2.22928 1.53265 1.91169 2.09977 1.96643 2.08525 1.85444 1.75029 2.14953 1.74025 1.85922 1.63535 2.21173 1.81417 1.80945 1.67370 1.77617 1.83281 1.73123 1.80786 1.77188 1.84262 1.85103 2.03220 1.93708 1.68410 1.79867 1.81227 1.76913 1.91132 1.83573 2.91984 3.04245 3.02756 3.01854 3.01948 2.92220 3.01152 3.00751 3.02706 2.91436 3.02848 2.90293 3.09524 3.15796 3.15884 3.33801 3.31149 3.13166 3.12207 3.22340 3.14117 3.11521 -2.34722 -0.30651 2.28949 0.04053 2.08125 -1.60595 0.13734 1.93989 2.27342 -2.20721 -0.33684 1.37931 -2.24566 -0.52952 1.81214 -2.75491 0.27082 -1.50310 2.23546 0.46154 -1.86342 2.64584 -0.81384 1.10567 0.82047 2.73997 -3.13069 -1.21118 1.90937 0.09833 0.15855 -1.65249 -1.79549 2.67665 -1.93031 -0.07312 2.08104 -2.34495 -0.19151 1.66568 -1.81171 0.01492 0.02455 1.85118 1.84742 0.01000 0.03861 -1.79881 -1.73896 2.26747 2.68148 0.40473 -2.96885 1.34028 -0.84639 -2.82045 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00006 -0.00029 0.00002 0.00022 0.00001 -0.00000 0.00005 -0.00001 -0.00040 -0.00002 -0.00000 -0.00029 0.00038 0.00000 -0.00045 0.00005 -0.00062 0.00002 0.00004 0.00000 -0.00000 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00093 -0.00036 0.00086 0.00074 0.00023 -0.00133 -0.00054 0.00009 0.00037 -0.00115 -0.00082 0.00002 0.00102 0.00115 -0.00010 0.00055 0.00014 -0.00050 -0.00001 -0.00088 -0.00004 -0.00030 -0.00050 0.00010 -0.00049 -0.00032 0.00087 0.00005 -0.00003 -0.00014 -0.00051 -0.00004 0.00040 -0.00018 -0.00035 0.00002 0.00033 -0.00034 0.00013 -0.00005 0.00009 -0.00022 0.00000 0.00024 -0.00001 0.00031 -0.00046 0.00036 -0.00036 -0.00007 -0.00003 -0.00030 0.00007 0.00031 0.00140 0.00123 0.00039 0.00017 -0.00001 -0.00084 -0.00021 -0.00003 -0.00153 -0.00135 -0.00002 0.00016 -0.00104 -0.00086 0.00060 0.00078 0.00018 0.00129 -0.00089 0.00022 0.00021 0.00131 0.00042 0.00013 0.00124 0.00094 -0.00039 -0.00069 0.00090 0.00029 0.00043 -0.00018 -0.00083 -0.00144 0.00032 0.00004 0.00133 0.00105 -0.00045 -0.00072 -0.00010 -0.00057 -0.00010 -0.00057 -0.00076 -0.00099 0.00002 -0.00020 -0.00010 0.00081 0.00013 0.00104 -0.00093 -0.00028 -0.00136 -0.00072 0.00001 -0.00001 0.00012 -0.00006 -0.00029 0.00002 0.00022 0.00001 -0.00000 0.00005 -0.00001 -0.00040 -0.00002 -0.00000 -0.00029 0.00038 0.00000 -0.00045 0.00005 -0.00062 0.00002 0.00004 0.00000 -0.00000 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00093 -0.00036 0.00086 0.00074 0.00023 -0.00133 -0.00054 0.00009 0.00037 -0.00115 -0.00082 0.00002 0.00102 0.00115 -0.00010 0.00055 0.00014 -0.00050 -0.00001 -0.00088 -0.00004 -0.00030 -0.00050 0.00010 -0.00049 -0.00032 0.00087 0.00005 -0.00003 -0.00014 -0.00051 -0.00004 0.00040 -0.00018 -0.00035 0.00002 0.00033 -0.00034 0.00013 -0.00005 0.00009 -0.00022 0.00000 0.00024 -0.00001 0.00031 -0.00046 0.00036 -0.00036 -0.00007 -0.00003 -0.00030 0.00007 0.00031 0.00140 0.00122 0.00039 0.00017 -0.00001 -0.00084 -0.00021 -0.00003 -0.00153 -0.00135 -0.00002 0.00016 -0.00104 -0.00086 0.00060 0.00078 0.00018 0.00129 -0.00089 0.00022 0.00021 0.00131 0.00042 0.00013 0.00124 0.00094 -0.00039 -0.00069 0.00090 0.00029 0.00043 -0.00018 -0.00083 -0.00144 0.00032 0.00004 0.00133 0.00105 -0.00045 -0.00072 -0.00010 -0.00057 -0.00010 -0.00057 -0.00076 -0.00099 0.00002 -0.00020 -0.00010 0.00081 0.00013 0.00104 -0.00093 -0.00028 -0.00136 -0.00072 1.85765 1.82308 3.50464 3.38109 3.45983 1.85031 3.43079 1.85165 1.84720 1.86641 1.82357 3.29491 1.87068 1.82323 3.56039 3.29997 1.84522 3.42692 1.85684 3.44406 1.85837 3.26321 1.82400 1.87360 3.32373 1.84749 1.84851 1.86115 1.82399 1.85957 1.78073 2.22892 1.53351 1.91243 2.10000 1.96510 2.08471 1.85453 1.75066 2.14838 1.73943 1.85924 1.63637 2.21288 1.81407 1.81000 1.67384 1.77568 1.83281 1.73035 1.80782 1.77159 1.84211 1.85114 2.03171 1.93676 1.68496 1.79872 1.81224 1.76899 1.91080 1.83569 2.92024 3.04227 3.02721 3.01856 3.01981 2.92186 3.01166 3.00746 3.02714 2.91414 3.02848 2.90317 3.09522 3.15827 3.15838 3.33836 3.31113 3.13159 3.12204 3.22309 3.14124 3.11552 -2.34582 -0.30528 2.28987 0.04070 2.08124 -1.60679 0.13713 1.93986 2.27189 -2.20856 -0.33685 1.37947 -2.24670 -0.53038 1.81273 -2.75413 0.27100 -1.50181 2.23456 0.46175 -1.86322 2.64716 -0.81341 1.10579 0.82171 2.74091 -3.13108 -1.21187 1.91027 0.09862 0.15898 -1.65267 -1.79632 2.67522 -1.93000 -0.07307 2.08236 -2.34390 -0.19196 1.66496 -1.81181 0.01435 0.02445 1.85061 1.84666 0.00902 0.03863 -1.79901 -1.73907 2.26828 2.68161 0.40577 -2.96978 1.34000 -0.84775 -2.82116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.002200 0.000805 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.395259e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.0915550422 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) -0.0259603268 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983021 0.000000 0.964734 1.561120 0.000000 4.297130 3.825082 5.189247 0.000000 4.401517 3.918544 5.276144 2.528770 0.000000 1.865703 2.250461 2.565787 4.246709 3.512171 0.000000 5.338871 4.927408 6.282001 1.831014 1.815383 4.637341 0.000000 5.545483 5.299750 6.508873 2.353128 2.377606 4.664707 0.987635 0.000000 2.742980 1.789227 3.305076 3.042581 3.115920 3.368418 4.105367 4.768541 0.000000 3.011215 2.194024 3.706338 2.169050 2.957854 3.601676 3.509593 4.162711 0.989933 0.000000 6.236939 5.758766 7.166590 2.463159 2.439436 5.561857 0.964993 1.562076 4.742145 4.144595 0.000000 3.433465 2.453692 3.809979 3.648045 3.839272 4.260742 4.764386 5.516900 0.964812 1.566578 5.279786 0.000000 4.036845 3.534084 4.824043 3.220237 0.979841 3.093745 2.791024 3.299158 2.836314 2.997738 3.394791 3.550224 0.000000 3.478938 2.808691 4.216410 2.996663 1.540992 2.994644 3.123560 3.752624 1.884227 2.184243 3.748556 2.579771 0.976445 0.000000 3.884250 3.393721 4.698636 0.979135 3.225571 4.255286 2.806332 3.277147 2.721773 1.746071 3.415528 3.240356 3.728230 3.273495 0.000000 3.357508 3.101541 4.188135 1.556456 3.520652 3.757741 3.188135 3.406027 2.991067 2.135961 3.945891 3.650077 3.950457 3.548734 0.982571 0.000000 2.825976 3.094792 3.539670 4.322079 3.169792 0.977500 4.315842 4.237273 3.878344 4.050508 5.211995 4.799054 2.791242 3.009094 4.543952 4.109952 0.000000 3.101236 3.055594 3.886791 3.785148 2.256047 1.540806 3.616915 3.694757 3.362147 3.541028 4.459909 4.265973 1.813682 2.146324 4.123319 3.893752 0.983395 0.000000 4.107575 4.517581 4.927290 4.015972 4.063492 3.026017 4.018067 3.426531 5.221426 4.854452 4.901131 6.169641 4.351577 4.631841 4.303421 3.601031 2.712038 3.108687 0.000000 4.617182 5.168077 5.332986 4.969830 4.944836 3.501315 4.934463 4.277788 6.053865 5.738935 5.790617 7.004160 5.164992 5.473966 5.217756 4.458906 3.172088 3.752543 0.965220 0.000000 3.518060 3.910877 4.334069 3.990215 3.563685 2.147468 3.957969 3.536081 4.664765 4.465790 4.879667 5.628328 3.659151 3.949909 4.275853 3.648611 1.726799 2.204710 0.991469 1.563339 0.000000 2.815664 3.126970 3.536385 3.217912 4.542268 3.259758 4.448773 4.342168 3.949733 3.410164 5.327834 4.706462 4.781532 4.472610 2.799988 1.822845 3.739027 3.977414 2.819876 3.406142 2.988010 0.000000 1.854513 2.273469 2.561152 3.495401 4.434344 2.599143 4.722551 4.733941 3.413206 3.094935 5.635078 4.173934 4.473244 4.064461 3.027515 2.163686 3.274338 3.566165 3.111658 3.670878 2.972429 0.977656 0.000000 3.135328 3.522458 3.929989 3.311446 4.274545 2.995703 4.154035 3.865360 4.333566 3.834471 5.064651 5.189533 4.553884 4.444389 3.178748 2.255047 3.250015 3.562950 1.853886 2.454101 2.156083 0.978187 1.539495 0.000000 6.097082 6.123120 7.038642 3.698631 3.740642 4.998050 2.726579 1.743803 6.033633 5.452291 3.198706 6.880754 4.493673 5.036285 4.450480 4.229230 4.448813 4.240477 2.739499 3.312796 3.205108 4.515761 5.048754 3.764575 0.000000 5.353057 5.499148 6.268321 3.645519 3.700052 4.236517 3.037543 2.165092 5.670219 5.144405 3.726065 6.570535 4.313064 4.785463 4.256168 3.845433 3.730679 3.698169 1.758795 2.352996 2.307692 3.797867 4.289679 2.954120 0.984875 0.000000 6.572652 6.616294 7.505125 3.925768 4.476533 5.659919 3.197520 2.257599 6.530448 5.843685 3.561095 7.342899 5.282661 5.731942 4.599860 4.353953 5.209462 5.051596 3.165524 3.660850 3.822733 4.619963 5.301893 3.930994 0.965212 1.549012 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:-2.5475,-1.3104,.054;-2.691,-.3388,.0114;-3.4219,-1.7155,.0992;.3726,1.5315,-1.3106;.406,1.7418,1.2092;-1.2093,-1.3736,1.3526;1.6579,1.9759,-.0845;2.3557,1.2772,-.0698;-2.4105,1.4256,-.0855;-1.7366,1.4579,-.81;2.1217,2.8196,-.1493;-3.0998,2.0572,-.3236;-.3253,1.552,1.833;-1.1284,1.6191,1.2816;-.3738,1.2603,-1.8834;-.3332,.2789,-1.9066;-.4201,-1.2365,1.9128;-.3304,-.2579,1.9499;1.4949,-2.0312,.1644;1.7626,-2.9372,.3618;.8431,-1.7785,.8675;-.453,-1.5377,-1.814;-1.2432,-1.5672,-1.2391;.2817,-1.7773,-1.2142;3.4273,-.0971,-.0084;2.785,-.8418,.0448;3.866,-.2022,-.8617; 0.8362733 0.6397502 0.5551683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.71D-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 -688.330346028067 -688.330346028 1 6.859654867205e+02 -2.847770847832e+03 8.633994934713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.94D+01 1.84D+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= 1.71D+00 2.27D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.59D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.47D-05 4.93D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.81D-08 2.14D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.53D-11 6.06D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.02D-14 2.71D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.78D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.425 0.077 101.074 -1.390 0.488 94.267 96.509 0.159 93.939 -1.307 0.140 86.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4412S Fri Sep 30 19:51:21 2022 -19.12957 -19.12873 -19.12822 -19.12806 -19.12436 -19.11415 -19.11325 -19.11296 -19.11238 -1.02857 -1.02261 -1.01935 -1.01115 -1.00826 -1.00658 -0.99776 -0.99390 -0.98845 -0.54882 -0.54123 -0.53658 -0.53276 -0.53035 -0.52560 -0.52214 -0.52069 -0.51823 -0.43890 -0.43424 -0.41448 -0.40871 -0.40450 -0.39391 -0.38670 -0.38311 -0.36723 -0.33143 -0.32964 -0.32682 -0.32423 -0.32279 -0.31933 -0.31613 -0.31418 -0.31221 0.00542 0.03616 0.04604 0.06603 0.07103 0.07670 0.09530 0.10544 0.10778 0.11754 0.11873 0.12865 0.14338 0.14754 0.15203 0.15792 0.15897 0.16826 0.17047 0.18621 0.18762 0.19528 0.20576 0.20860 0.21449 0.21607 0.22270 0.23241 0.23416 0.23746 0.24768 0.25693 0.25896 0.26498 0.27154 0.27357 0.27646 0.27900 0.28568 0.28904 0.29400 0.30023 0.30509 0.31765 0.33523 0.34646 0.37646 0.42350 0.43158 0.45403 0.45913 0.47111 0.49279 0.50920 0.51527 0.52583 0.53158 0.53945 0.55470 0.56733 0.57061 0.58140 0.58773 0.59771 0.61631 0.63281 0.64065 0.64372 0.65294 0.66271 0.66889 0.68756 0.92978 0.94423 0.95437 0.96008 0.97291 0.99100 0.99407 1.01060 1.02119 1.02564 1.03086 1.03550 1.04740 1.04959 1.05774 1.06875 1.07900 1.08469 1.08609 1.09346 1.09972 1.11015 1.11656 1.12258 1.13674 1.14319 1.16107 1.22289 1.23563 1.24478 1.27090 1.27857 1.28529 1.29818 1.30938 1.31643 1.32278 1.33622 1.35287 1.36367 1.37264 1.39957 1.40146 1.42441 1.43606 1.44665 1.45741 1.47136 1.49121 1.49846 1.50239 1.55412 1.56214 1.58104 1.58423 1.59353 1.59957 1.62250 1.63441 1.64834 1.65855 1.68789 1.69160 1.71696 1.72900 1.74415 1.77359 1.78404 1.79365 1.82035 1.83735 1.86675 2.01832 2.04203 2.04766 2.04868 2.05588 2.19052 2.21387 2.26378 2.28770 2.30221 2.32524 2.33803 2.35274 2.36331 2.38896 2.39115 2.44221 2.47510 2.52783 2.54739 2.56703 2.57475 2.61173 2.67201 2.68329 2.69312 2.71523 2.72738 2.73992 2.75482 2.77382 2.79583 2.81764 2.83204 2.83288 2.86606 3.06693 3.07494 3.08494 3.08747 3.09477 3.10015 3.10810 3.11847 3.13074 3.13462 3.14117 3.15243 3.15896 3.16200 3.17109 3.17233 3.18395 3.21533 3.29784 3.30827 3.31256 3.32264 3.33619 3.34895 3.35417 3.37191 3.38421 3.67393 3.68599 3.70020 3.70681 3.71933 3.72495 3.74801 3.74990 3.77401 3.90321 3.91020 3.91793 3.92458 3.93564 3.93732 3.94573 3.95768 3.96854 4.99981 5.00628 5.02061 5.02488 5.03366 5.04354 5.05280 5.06453 5.08462 5.35381 5.39299 5.40944 5.43272 5.43873 5.46310 5.47259 5.51231 5.53235 5.64326 5.65258 5.66493 5.67625 5.67944 5.70955 5.71753 5.75868 5.77873 49.87682 49.91092 49.91594 49.92201 49.92361 49.93257 49.93460 49.94492 49.97701 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 -0.753029 0.393317 0.365692 0.394389 0.394827 0.366836 -0.781163 0.429685 -0.761289 0.406079 0.346198 0.352128 -0.746711 0.358090 -0.784099 0.393527 -0.763128 0.390266 -0.760044 0.340637 0.418444 -0.751815 0.373308 0.377913 -0.735942 0.418707 0.317178 -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 0.005980 -0.005280 -0.003082 0.006205 0.003817 -0.006026 -0.000963 -0.000594 -0.000057 -0.00000 -3.88447431e-01 -3.55479451e-02 -7.30885676e-01 1.03424502e+02 7.66342662e-02 1.01074315e+02 -1.39028431e+00 4.88085713e-01 9.42665390e+01 -11.2687 -0.0003 0.0011 0.0015 6.7258 10.5956 23.4762 53.1484 57.5705 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 20.1668 53.1201 57.5067 64.2922 68.6374 71.0077 81.0840 102.3875 158.7601 173.1794 177.2384 178.7214 187.8151 196.0040 206.9413 213.0823 218.0361 226.1278 236.2779 242.1980 258.0451 272.1406 272.5292 273.1267 283.3597 295.1546 410.9491 425.3641 464.7894 489.6990 491.5980 510.6960 522.1260 567.9077 592.2650 607.5931 618.4769 657.0792 665.8898 682.8189 703.3774 713.7739 757.0140 761.8542 776.1162 802.3621 886.8133 900.5968 1599.8435 1604.0417 1607.4834 1612.5140 1627.4886 1652.9864 1654.6075 1658.0394 1669.0283 3243.6833 3277.5495 3321.2116 3410.9385 3422.0793 3434.7603 3435.3993 3499.6352 3528.9652 3537.5569 3554.0686 3573.7885 3582.9266 3826.0647 3829.1021 3832.9861 3834.1055 3837.0877 5.1487 6.9519 6.6306 6.4169 7.1085 6.4818 6.5489 7.6730 2.3237 5.1069 4.0673 4.3855 4.9718 5.4936 4.9564 4.2621 4.0824 4.0150 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; 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 CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.0915550422 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) -0.0259603268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983021 0.000000 0.964734 1.561120 0.000000 4.297130 3.825082 5.189247 0.000000 4.401517 3.918544 5.276144 2.528770 0.000000 1.865703 2.250461 2.565787 4.246709 3.512171 0.000000 5.338871 4.927408 6.282001 1.831014 1.815383 4.637341 0.000000 5.545483 5.299750 6.508873 2.353128 2.377606 4.664707 0.987635 0.000000 2.742980 1.789227 3.305076 3.042581 3.115920 3.368418 4.105367 4.768541 0.000000 3.011215 2.194024 3.706338 2.169050 2.957854 3.601676 3.509593 4.162711 0.989933 0.000000 6.236939 5.758766 7.166590 2.463159 2.439436 5.561857 0.964993 1.562076 4.742145 4.144595 0.000000 3.433465 2.453692 3.809979 3.648045 3.839272 4.260742 4.764386 5.516900 0.964812 1.566578 5.279786 0.000000 4.036845 3.534084 4.824043 3.220237 0.979841 3.093745 2.791024 3.299158 2.836314 2.997738 3.394791 3.550224 0.000000 3.478938 2.808691 4.216410 2.996663 1.540992 2.994644 3.123560 3.752624 1.884227 2.184243 3.748556 2.579771 0.976445 0.000000 3.884250 3.393721 4.698636 0.979135 3.225571 4.255286 2.806332 3.277147 2.721773 1.746071 3.415528 3.240356 3.728230 3.273495 0.000000 3.357508 3.101541 4.188135 1.556456 3.520652 3.757741 3.188135 3.406027 2.991067 2.135961 3.945891 3.650077 3.950457 3.548734 0.982571 0.000000 2.825976 3.094792 3.539670 4.322079 3.169792 0.977500 4.315842 4.237273 3.878344 4.050508 5.211995 4.799054 2.791242 3.009094 4.543952 4.109952 0.000000 3.101236 3.055594 3.886791 3.785148 2.256047 1.540806 3.616915 3.694757 3.362147 3.541028 4.459909 4.265973 1.813682 2.146324 4.123319 3.893752 0.983395 0.000000 4.107575 4.517581 4.927290 4.015972 4.063492 3.026017 4.018067 3.426531 5.221426 4.854452 4.901131 6.169641 4.351577 4.631841 4.303421 3.601031 2.712038 3.108687 0.000000 4.617182 5.168077 5.332986 4.969830 4.944836 3.501315 4.934463 4.277788 6.053865 5.738935 5.790617 7.004160 5.164992 5.473966 5.217756 4.458906 3.172088 3.752543 0.965220 0.000000 3.518060 3.910877 4.334069 3.990215 3.563685 2.147468 3.957969 3.536081 4.664765 4.465790 4.879667 5.628328 3.659151 3.949909 4.275853 3.648611 1.726799 2.204710 0.991469 1.563339 0.000000 2.815664 3.126970 3.536385 3.217912 4.542268 3.259758 4.448773 4.342168 3.949733 3.410164 5.327834 4.706462 4.781532 4.472610 2.799988 1.822845 3.739027 3.977414 2.819876 3.406142 2.988010 0.000000 1.854513 2.273469 2.561152 3.495401 4.434344 2.599143 4.722551 4.733941 3.413206 3.094935 5.635078 4.173934 4.473244 4.064461 3.027515 2.163686 3.274338 3.566165 3.111658 3.670878 2.972429 0.977656 0.000000 3.135328 3.522458 3.929989 3.311446 4.274545 2.995703 4.154035 3.865360 4.333566 3.834471 5.064651 5.189533 4.553884 4.444389 3.178748 2.255047 3.250015 3.562950 1.853886 2.454101 2.156083 0.978187 1.539495 0.000000 6.097082 6.123120 7.038642 3.698631 3.740642 4.998050 2.726579 1.743803 6.033633 5.452291 3.198706 6.880754 4.493673 5.036285 4.450480 4.229230 4.448813 4.240477 2.739499 3.312796 3.205108 4.515761 5.048754 3.764575 0.000000 5.353057 5.499148 6.268321 3.645519 3.700052 4.236517 3.037543 2.165092 5.670219 5.144405 3.726065 6.570535 4.313064 4.785463 4.256168 3.845433 3.730679 3.698169 1.758795 2.352996 2.307692 3.797867 4.289679 2.954120 0.984875 0.000000 6.572652 6.616294 7.505125 3.925768 4.476533 5.659919 3.197520 2.257599 6.530448 5.843685 3.561095 7.342899 5.282661 5.731942 4.599860 4.353953 5.209462 5.051596 3.165524 3.660850 3.822733 4.619963 5.301893 3.930994 0.965212 1.549012 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:-2.5475,-1.3104,.054;-2.691,-.3388,.0114;-3.4219,-1.7155,.0992;.3726,1.5315,-1.3106;.406,1.7418,1.2092;-1.2093,-1.3736,1.3526;1.6579,1.9759,-.0845;2.3557,1.2772,-.0698;-2.4105,1.4256,-.0855;-1.7366,1.4579,-.81;2.1217,2.8196,-.1493;-3.0998,2.0572,-.3236;-.3253,1.552,1.833;-1.1284,1.6191,1.2816;-.3738,1.2603,-1.8834;-.3332,.2789,-1.9066;-.4201,-1.2365,1.9128;-.3304,-.2579,1.9499;1.4949,-2.0312,.1644;1.7626,-2.9372,.3618;.8431,-1.7785,.8675;-.453,-1.5377,-1.814;-1.2432,-1.5672,-1.2391;.2817,-1.7773,-1.2142;3.4273,-.0971,-.0084;2.785,-.8418,.0448;3.866,-.2022,-.8617; 0.8362733 0.6397502 0.5551683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.71D-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 -688.330346028078 -688.330346028065 0.000000000013 -688.330346028 2 6.859654978561e+02 -2.847770867648e+03 8.633995021512e+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. PT102.700S Fri Sep 30 19:51:35 2022 -19.12957 -19.12873 -19.12822 -19.12806 -19.12436 -19.11415 -19.11325 -19.11296 -19.11237 -1.02857 -1.02261 -1.01935 -1.01115 -1.00826 -1.00658 -0.99776 -0.99390 -0.98845 -0.54882 -0.54123 -0.53658 -0.53276 -0.53035 -0.52560 -0.52214 -0.52069 -0.51823 -0.43890 -0.43424 -0.41448 -0.40871 -0.40450 -0.39391 -0.38670 -0.38311 -0.36723 -0.33143 -0.32964 -0.32682 -0.32423 -0.32279 -0.31933 -0.31613 -0.31418 -0.31221 0.00542 0.03616 0.04604 0.06603 0.07103 0.07670 0.09530 0.10544 0.10778 0.11754 0.11873 0.12865 0.14338 0.14754 0.15203 0.15792 0.15897 0.16826 0.17047 0.18621 0.18762 0.19528 0.20576 0.20860 0.21449 0.21607 0.22270 0.23241 0.23416 0.23746 0.24768 0.25693 0.25896 0.26498 0.27154 0.27357 0.27646 0.27900 0.28568 0.28904 0.29400 0.30023 0.30509 0.31765 0.33523 0.34646 0.37646 0.42350 0.43158 0.45403 0.45913 0.47111 0.49279 0.50920 0.51527 0.52583 0.53158 0.53945 0.55470 0.56733 0.57061 0.58140 0.58773 0.59771 0.61631 0.63281 0.64065 0.64372 0.65294 0.66271 0.66889 0.68756 0.92978 0.94423 0.95437 0.96008 0.97291 0.99100 0.99407 1.01059 1.02119 1.02564 1.03086 1.03550 1.04740 1.04959 1.05774 1.06875 1.07900 1.08468 1.08609 1.09346 1.09972 1.11015 1.11656 1.12258 1.13674 1.14319 1.16107 1.22289 1.23563 1.24478 1.27090 1.27857 1.28529 1.29818 1.30938 1.31643 1.32278 1.33622 1.35287 1.36367 1.37264 1.39957 1.40146 1.42441 1.43606 1.44665 1.45741 1.47136 1.49121 1.49846 1.50239 1.55412 1.56214 1.58104 1.58423 1.59353 1.59957 1.62250 1.63441 1.64834 1.65855 1.68789 1.69160 1.71696 1.72900 1.74415 1.77359 1.78404 1.79365 1.82035 1.83735 1.86675 2.01832 2.04203 2.04766 2.04868 2.05588 2.19052 2.21387 2.26378 2.28770 2.30221 2.32524 2.33803 2.35274 2.36331 2.38896 2.39115 2.44221 2.47510 2.52783 2.54739 2.56703 2.57475 2.61173 2.67201 2.68329 2.69312 2.71523 2.72738 2.73992 2.75482 2.77382 2.79583 2.81764 2.83204 2.83288 2.86606 3.06693 3.07494 3.08494 3.08747 3.09477 3.10015 3.10810 3.11847 3.13074 3.13462 3.14117 3.15243 3.15896 3.16200 3.17109 3.17233 3.18395 3.21533 3.29784 3.30827 3.31256 3.32264 3.33619 3.34895 3.35417 3.37191 3.38421 3.67393 3.68599 3.70020 3.70681 3.71933 3.72495 3.74801 3.74990 3.77401 3.90321 3.91020 3.91793 3.92458 3.93564 3.93732 3.94573 3.95768 3.96854 4.99981 5.00628 5.02061 5.02488 5.03366 5.04354 5.05280 5.06453 5.08462 5.35381 5.39299 5.40944 5.43272 5.43873 5.46310 5.47259 5.51231 5.53235 5.64326 5.65258 5.66493 5.67625 5.67944 5.70955 5.71753 5.75868 5.77873 49.87682 49.91092 49.91594 49.92201 49.92361 49.93257 49.93460 49.94492 49.97701 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 -0.753028 0.393316 0.365692 0.394389 0.394827 0.366836 -0.781164 0.429686 -0.761289 0.406079 0.346198 0.352128 -0.746711 0.358090 -0.784099 0.393527 -0.763128 0.390266 -0.760044 0.340637 0.418444 -0.751816 0.373308 0.377913 -0.735943 0.418707 0.317179 0.00000 -0.9873 -0.0904 -1.8577 2.1057 -33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952 23.1429 8.0421 -31.1850 -0.9676 -6.1368 -4.8952 -65.0648 -0.1173 -2.2155 17.8043 3.0369 -33.8766 15.8325 -1.5552 0.9961 2.6562 -961.3968 -686.0882 -807.7397 19.7258 -112.7142 -14.3673 -52.2124 -9.0589 -6.9260 -185.1080 -302.2052 -338.7252 -17.4061 8.2722 -8.2703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.330346 RMSD=6.405e-09 Dipole=-0.8104871,0.0852293,-0.1489802 Quadrupole=-13.2894415,8.9221325,4.367309,16.520964,-6.7959987,3.5338553 PG=C01 [X(H18O9)] 0 -1.2344320338 -2.2263250485 -1.3263243291 0 -1.4789258913 -2.2752490456 -0.3754508495 0 -1.6330618208 -2.994651449 -1.752330123 0 -1.0942476526 1.0885451103 1.4044832318 0 0.9573765821 -0.2821120651 1.9583918477 0 0.585104095 -1.847296225 -1.1636197422 0 0.5688404906 1.4884161615 2.0578231185 0 1.0645701377 2.0248074737 1.393022144 0 -1.6360914161 -1.9051774041 1.3680165234 0 -1.8557391966 -0.9408824684 1.324907515 0 0.663198585 1.9486513978 2.9007293781 0 -2.3007537021 -2.3129015837 1.9362124802 0 1.0834596905 -1.2452584126 1.8297817773 0 0.1739947847 -1.5986838951 1.7922344197 0 -1.9444421792 0.7779994579 1.0310723762 0 -1.8100556082 0.7779884018 0.0577352784 0 1.4668279727 -1.5004980833 -0.9232010833 0 1.4171698071 -1.4006135406 0.0538466404 0 1.2146785655 1.0243125185 -1.8807508802 0 1.6466379152 1.0926987849 -2.7412060764 0 1.3912212598 0.1037320942 -1.557679043 0 -1.5594789849 0.5409108663 -1.7321727981 0 -1.5277760941 -0.4359996707 -1.7109051497 0 -0.6257857754 0.8025012215 -1.8611554788 0 1.8976068556 2.8124842229 0.0790723823 0 1.6806895885 2.2156834175 -0.6737592088 0 1.4592634929 3.6476034129 -0.1260248187 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; 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 CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.0915550422 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) -0.0259603268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983021 0.000000 0.964734 1.561120 0.000000 4.297130 3.825082 5.189247 0.000000 4.401517 3.918544 5.276144 2.528770 0.000000 1.865703 2.250461 2.565787 4.246709 3.512171 0.000000 5.338871 4.927408 6.282001 1.831014 1.815383 4.637341 0.000000 5.545483 5.299750 6.508873 2.353128 2.377606 4.664707 0.987635 0.000000 2.742980 1.789227 3.305076 3.042581 3.115920 3.368418 4.105367 4.768541 0.000000 3.011215 2.194024 3.706338 2.169050 2.957854 3.601676 3.509593 4.162711 0.989933 0.000000 6.236939 5.758766 7.166590 2.463159 2.439436 5.561857 0.964993 1.562076 4.742145 4.144595 0.000000 3.433465 2.453692 3.809979 3.648045 3.839272 4.260742 4.764386 5.516900 0.964812 1.566578 5.279786 0.000000 4.036845 3.534084 4.824043 3.220237 0.979841 3.093745 2.791024 3.299158 2.836314 2.997738 3.394791 3.550224 0.000000 3.478938 2.808691 4.216410 2.996663 1.540992 2.994644 3.123560 3.752624 1.884227 2.184243 3.748556 2.579771 0.976445 0.000000 3.884250 3.393721 4.698636 0.979135 3.225571 4.255286 2.806332 3.277147 2.721773 1.746071 3.415528 3.240356 3.728230 3.273495 0.000000 3.357508 3.101541 4.188135 1.556456 3.520652 3.757741 3.188135 3.406027 2.991067 2.135961 3.945891 3.650077 3.950457 3.548734 0.982571 0.000000 2.825976 3.094792 3.539670 4.322079 3.169792 0.977500 4.315842 4.237273 3.878344 4.050508 5.211995 4.799054 2.791242 3.009094 4.543952 4.109952 0.000000 3.101236 3.055594 3.886791 3.785148 2.256047 1.540806 3.616915 3.694757 3.362147 3.541028 4.459909 4.265973 1.813682 2.146324 4.123319 3.893752 0.983395 0.000000 4.107575 4.517581 4.927290 4.015972 4.063492 3.026017 4.018067 3.426531 5.221426 4.854452 4.901131 6.169641 4.351577 4.631841 4.303421 3.601031 2.712038 3.108687 0.000000 4.617182 5.168077 5.332986 4.969830 4.944836 3.501315 4.934463 4.277788 6.053865 5.738935 5.790617 7.004160 5.164992 5.473966 5.217756 4.458906 3.172088 3.752543 0.965220 0.000000 3.518060 3.910877 4.334069 3.990215 3.563685 2.147468 3.957969 3.536081 4.664765 4.465790 4.879667 5.628328 3.659151 3.949909 4.275853 3.648611 1.726799 2.204710 0.991469 1.563339 0.000000 2.815664 3.126970 3.536385 3.217912 4.542268 3.259758 4.448773 4.342168 3.949733 3.410164 5.327834 4.706462 4.781532 4.472610 2.799988 1.822845 3.739027 3.977414 2.819876 3.406142 2.988010 0.000000 1.854513 2.273469 2.561152 3.495401 4.434344 2.599143 4.722551 4.733941 3.413206 3.094935 5.635078 4.173934 4.473244 4.064461 3.027515 2.163686 3.274338 3.566165 3.111658 3.670878 2.972429 0.977656 0.000000 3.135328 3.522458 3.929989 3.311446 4.274545 2.995703 4.154035 3.865360 4.333566 3.834471 5.064651 5.189533 4.553884 4.444389 3.178748 2.255047 3.250015 3.562950 1.853886 2.454101 2.156083 0.978187 1.539495 0.000000 6.097082 6.123120 7.038642 3.698631 3.740642 4.998050 2.726579 1.743803 6.033633 5.452291 3.198706 6.880754 4.493673 5.036285 4.450480 4.229230 4.448813 4.240477 2.739499 3.312796 3.205108 4.515761 5.048754 3.764575 0.000000 5.353057 5.499148 6.268321 3.645519 3.700052 4.236517 3.037543 2.165092 5.670219 5.144405 3.726065 6.570535 4.313064 4.785463 4.256168 3.845433 3.730679 3.698169 1.758795 2.352996 2.307692 3.797867 4.289679 2.954120 0.984875 0.000000 6.572652 6.616294 7.505125 3.925768 4.476533 5.659919 3.197520 2.257599 6.530448 5.843685 3.561095 7.342899 5.282661 5.731942 4.599860 4.353953 5.209462 5.051596 3.165524 3.660850 3.822733 4.619963 5.301893 3.930994 0.965212 1.549012 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:-2.5475,-1.3104,.054;-2.691,-.3388,.0114;-3.4219,-1.7155,.0992;.3726,1.5315,-1.3106;.406,1.7418,1.2092;-1.2093,-1.3736,1.3526;1.6579,1.9759,-.0845;2.3557,1.2772,-.0698;-2.4105,1.4256,-.0855;-1.7366,1.4579,-.81;2.1217,2.8196,-.1493;-3.0998,2.0572,-.3236;-.3253,1.552,1.833;-1.1284,1.6191,1.2816;-.3738,1.2603,-1.8834;-.3332,.2789,-1.9066;-.4201,-1.2365,1.9128;-.3304,-.2579,1.9499;1.4949,-2.0312,.1644;1.7626,-2.9372,.3618;.8431,-1.7785,.8675;-.453,-1.5377,-1.814;-1.2432,-1.5672,-1.2391;.2817,-1.7773,-1.2142;3.4273,-.0971,-.0084;2.785,-.8418,.0448;3.866,-.2022,-.8617; 0.8362733 0.6397502 0.5551683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.71D-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 -688.330346028078 -688.330346028058 0.000000000019 -688.330346028 2 6.859654978561e+02 -2.847770867648e+03 8.633995021512e+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 7.7864 159.23 0.0049 0.000 45 46 0.69048 -688.044201633 2 Singlet-A 7.8446 158.05 0.0663 0.000 44 46 0.68512 3 Singlet-A 7.8748 157.44 0.0429 0.000 43 46 0.68245 4 Singlet-A 7.9652 155.66 0.0084 0.000 42 46 0.68514 5 Singlet-A 8.0308 154.39 0.0755 0.000 41 46 0.65480 41 47 -0.15185 6 Singlet-A 8.0655 153.72 0.0657 0.000 40 46 0.66234 40 47 0.13641 7 Singlet-A 8.1260 152.58 0.0117 0.000 39 46 0.66715 40 47 -0.11757 8 Singlet-A 8.2112 150.99 0.0467 0.000 37 47 -0.15855 38 46 0.66032 9 Singlet-A 8.2998 149.38 0.2753 0.000 37 46 0.66496 38 47 -0.16199 10 Singlet-A 8.7525 141.66 0.0047 0.000 45 47 0.69372 11 Singlet-A 8.8076 140.77 0.0013 0.000 44 47 0.69025 12 Singlet-A 8.8544 140.03 0.0031 0.000 43 47 0.68222 13 Singlet-A 8.9399 138.69 0.0118 0.000 41 46 -0.10247 41 47 -0.27285 42 47 0.60022 14 Singlet-A 8.9657 138.29 0.0014 0.000 39 47 -0.11629 40 46 -0.18663 40 47 0.41164 41 47 0.38642 42 47 0.23833 45 48 0.12889 15 Singlet-A 8.9699 138.22 0.0249 0.000 40 47 0.42552 41 46 -0.12323 41 47 -0.27616 42 47 -0.19446 45 48 -0.34596 16 Singlet-A 8.9894 137.92 0.0106 0.000 40 47 0.16380 41 46 -0.12381 41 47 -0.28693 42 47 -0.12964 45 48 0.55934 17 Singlet-A 9.0326 137.26 0.0065 0.000 36 46 0.11822 39 47 -0.13068 43 48 -0.24081 44 48 0.59417 18 Singlet-A 9.0636 136.79 0.0142 0.000 38 48 -0.12535 39 46 0.10013 39 47 0.34537 43 48 0.45616 44 48 0.28292 19 Singlet-A 9.1004 136.24 0.0350 0.000 37 46 0.18310 37 47 -0.16400 38 47 0.43165 39 47 0.19514 39 48 -0.12179 40 48 0.11565 40 50 0.15458 41 48 0.12061 42 48 -0.15675 43 48 -0.24604 20 Singlet-A 9.1193 135.96 0.0270 0.000 37 46 -0.10073 37 47 0.28425 38 47 -0.17521 39 47 0.37807 40 48 -0.16631 40 50 -0.10199 43 48 -0.35437 PT3796.900S Fri Sep 30 19:59:32 2022 -19.12957 -19.12873 -19.12822 -19.12806 -19.12436 -19.11415 -19.11325 -19.11296 -19.11237 -1.02857 -1.02261 -1.01935 -1.01115 -1.00826 -1.00658 -0.99776 -0.99390 -0.98845 -0.54882 -0.54123 -0.53658 -0.53276 -0.53035 -0.52560 -0.52214 -0.52069 -0.51823 -0.43890 -0.43424 -0.41448 -0.40871 -0.40450 -0.39391 -0.38670 -0.38311 -0.36723 -0.33143 -0.32964 -0.32682 -0.32423 -0.32279 -0.31933 -0.31613 -0.31418 -0.31221 0.00542 0.03616 0.04604 0.06603 0.07103 0.07670 0.09530 0.10544 0.10778 0.11754 0.11873 0.12865 0.14338 0.14754 0.15203 0.15792 0.15897 0.16826 0.17047 0.18621 0.18762 0.19528 0.20576 0.20860 0.21449 0.21607 0.22270 0.23241 0.23416 0.23746 0.24768 0.25693 0.25896 0.26498 0.27154 0.27357 0.27646 0.27900 0.28568 0.28904 0.29400 0.30023 0.30509 0.31765 0.33523 0.34646 0.37646 0.42350 0.43158 0.45403 0.45913 0.47111 0.49279 0.50920 0.51527 0.52583 0.53158 0.53945 0.55470 0.56733 0.57061 0.58140 0.58773 0.59771 0.61631 0.63281 0.64065 0.64372 0.65294 0.66271 0.66889 0.68756 0.92978 0.94423 0.95437 0.96008 0.97291 0.99100 0.99407 1.01059 1.02119 1.02564 1.03086 1.03550 1.04740 1.04959 1.05774 1.06875 1.07900 1.08468 1.08609 1.09346 1.09972 1.11015 1.11656 1.12258 1.13674 1.14319 1.16107 1.22289 1.23563 1.24478 1.27090 1.27857 1.28529 1.29818 1.30938 1.31643 1.32278 1.33622 1.35287 1.36367 1.37264 1.39957 1.40146 1.42441 1.43606 1.44665 1.45741 1.47136 1.49121 1.49846 1.50239 1.55412 1.56214 1.58104 1.58423 1.59353 1.59957 1.62250 1.63441 1.64834 1.65855 1.68789 1.69160 1.71696 1.72900 1.74415 1.77359 1.78404 1.79365 1.82035 1.83735 1.86675 2.01832 2.04203 2.04766 2.04868 2.05588 2.19052 2.21387 2.26378 2.28770 2.30221 2.32524 2.33803 2.35274 2.36331 2.38896 2.39115 2.44221 2.47510 2.52783 2.54739 2.56703 2.57475 2.61173 2.67201 2.68329 2.69312 2.71523 2.72738 2.73992 2.75482 2.77382 2.79583 2.81764 2.83204 2.83288 2.86606 3.06693 3.07494 3.08494 3.08747 3.09477 3.10015 3.10810 3.11847 3.13074 3.13462 3.14117 3.15243 3.15896 3.16200 3.17109 3.17233 3.18395 3.21533 3.29784 3.30827 3.31256 3.32264 3.33619 3.34895 3.35417 3.37191 3.38421 3.67393 3.68599 3.70020 3.70681 3.71933 3.72495 3.74801 3.74990 3.77401 3.90321 3.91020 3.91793 3.92458 3.93564 3.93732 3.94573 3.95768 3.96854 4.99981 5.00628 5.02061 5.02488 5.03366 5.04354 5.05280 5.06453 5.08462 5.35381 5.39299 5.40944 5.43272 5.43873 5.46310 5.47259 5.51231 5.53235 5.64326 5.65258 5.66493 5.67625 5.67944 5.70955 5.71753 5.75868 5.77873 49.87682 49.91092 49.91594 49.92201 49.92361 49.93257 49.93460 49.94492 49.97701 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 -0.753028 0.393316 0.365692 0.394389 0.394827 0.366836 -0.781164 0.429686 -0.761289 0.406079 0.346198 0.352128 -0.746711 0.358090 -0.784099 0.393527 -0.763128 0.390266 -0.760044 0.340637 0.418444 -0.751816 0.373308 0.377913 -0.735943 0.418707 0.317179 -0.00000 -0.9873 -0.0904 -1.8577 2.1057 -33.9659 -49.0667 -88.2937 -0.9676 -6.1368 -4.8952 23.1429 8.0421 -31.1850 -0.9676 -6.1368 -4.8952 -65.0648 -0.1173 -2.2155 17.8043 3.0369 -33.8766 15.8325 -1.5552 0.9961 2.6562 -961.3968 -686.0882 -807.7397 19.7258 -112.7142 -14.3673 -52.2124 -9.0589 -6.9260 -185.1080 -302.2052 -338.7252 -17.4061 8.2722 -8.2703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.330346 RMSD=6.405e-09 PG=C01 [X(H18O9)] 0 -1.2344320338 -2.2263250485 -1.3263243291 0 -1.4789258913 -2.2752490456 -0.3754508495 0 -1.6330618208 -2.994651449 -1.752330123 0 -1.0942476526 1.0885451103 1.4044832318 0 0.9573765821 -0.2821120651 1.9583918477 0 0.585104095 -1.847296225 -1.1636197422 0 0.5688404906 1.4884161615 2.0578231185 0 1.0645701377 2.0248074737 1.393022144 0 -1.6360914161 -1.9051774041 1.3680165234 0 -1.8557391966 -0.9408824684 1.324907515 0 0.663198585 1.9486513978 2.9007293781 0 -2.3007537021 -2.3129015837 1.9362124802 0 1.0834596905 -1.2452584126 1.8297817773 0 0.1739947847 -1.5986838951 1.7922344197 0 -1.9444421792 0.7779994579 1.0310723762 0 -1.8100556082 0.7779884018 0.0577352784 0 1.4668279727 -1.5004980833 -0.9232010833 0 1.4171698071 -1.4006135406 0.0538466404 0 1.2146785655 1.0243125185 -1.8807508802 0 1.6466379152 1.0926987849 -2.7412060764 0 1.3912212598 0.1037320942 -1.557679043 0 -1.5594789849 0.5409108663 -1.7321727981 0 -1.5277760941 -0.4359996707 -1.7109051497 0 -0.6257857754 0.8025012215 -1.8611554788 0 1.8976068556 2.8124842229 0.0790723823 0 1.6806895885 2.2156834175 -0.6737592088 0 1.4592634929 3.6476034129 -0.1260248187 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2344,-2.2263,-1.3263;-1.4789,-2.2752,-.3755;-1.6331,-2.9947,-1.7523;-1.0942,1.0885,1.4045;.9574,-.2821,1.9584;.5851,-1.8473,-1.1636;.5688,1.4884,2.0578;1.0646,2.0248,1.393;-1.6361,-1.9052,1.368;-1.8557,-.9409,1.3249;.6632,1.9487,2.9007;-2.3008,-2.3129,1.9362;1.0835,-1.2453,1.8298;.174,-1.5987,1.7922;-1.9444,.778,1.0311;-1.8101,.778,.0577;1.4668,-1.5005,-.9232;1.4172,-1.4006,.0538;1.2147,1.0243,-1.8808;1.6466,1.0927,-2.7412;1.3912,.1037,-1.5577;-1.5595,.5409,-1.7322;-1.5278,-.436,-1.7109;-.6258,.8025,-1.8612;1.8976,2.8125,.0791;1.6807,2.2157,-.6738;1.4593,3.6476,-.126; 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 CONF193 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 610.0915550422 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) -0.0259603268 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983021 0.000000 0.964734 1.561120 0.000000 4.297130 3.825082 5.189247 0.000000 4.401517 3.918544 5.276144 2.528770 0.000000 1.865703 2.250461 2.565787 4.246709 3.512171 0.000000 5.338871 4.927408 6.282001 1.831014 1.815383 4.637341 0.000000 5.545483 5.299750 6.508873 2.353128 2.377606 4.664707 0.987635 0.000000 2.742980 1.789227 3.305076 3.042581 3.115920 3.368418 4.105367 4.768541 0.000000 3.011215 2.194024 3.706338 2.169050 2.957854 3.601676 3.509593 4.162711 0.989933 0.000000 6.236939 5.758766 7.166590 2.463159 2.439436 5.561857 0.964993 1.562076 4.742145 4.144595 0.000000 3.433465 2.453692 3.809979 3.648045 3.839272 4.260742 4.764386 5.516900 0.964812 1.566578 5.279786 0.000000 4.036845 3.534084 4.824043 3.220237 0.979841 3.093745 2.791024 3.299158 2.836314 2.997738 3.394791 3.550224 0.000000 3.478938 2.808691 4.216410 2.996663 1.540992 2.994644 3.123560 3.752624 1.884227 2.184243 3.748556 2.579771 0.976445 0.000000 3.884250 3.393721 4.698636 0.979135 3.225571 4.255286 2.806332 3.277147 2.721773 1.746071 3.415528 3.240356 3.728230 3.273495 0.000000 3.357508 3.101541 4.188135 1.556456 3.520652 3.757741 3.188135 3.406027 2.991067 2.135961 3.945891 3.650077 3.950457 3.548734 0.982571 0.000000 2.825976 3.094792 3.539670 4.322079 3.169792 0.977500 4.315842 4.237273 3.878344 4.050508 5.211995 4.799054 2.791242 3.009094 4.543952 4.109952 0.000000 3.101236 3.055594 3.886791 3.785148 2.256047 1.540806 3.616915 3.694757 3.362147 3.541028 4.459909 4.265973 1.813682 2.146324 4.123319 3.893752 0.983395 0.000000 4.107575 4.517581 4.927290 4.015972 4.063492 3.026017 4.018067 3.426531 5.221426 4.854452 4.901131 6.169641 4.351577 4.631841 4.303421 3.601031 2.712038 3.108687 0.000000 4.617182 5.168077 5.332986 4.969830 4.944836 3.501315 4.934463 4.277788 6.053865 5.738935 5.790617 7.004160 5.164992 5.473966 5.217756 4.458906 3.172088 3.752543 0.965220 0.000000 3.518060 3.910877 4.334069 3.990215 3.563685 2.147468 3.957969 3.536081 4.664765 4.465790 4.879667 5.628328 3.659151 3.949909 4.275853 3.648611 1.726799 2.204710 0.991469 1.563339 0.000000 2.815664 3.126970 3.536385 3.217912 4.542268 3.259758 4.448773 4.342168 3.949733 3.410164 5.327834 4.706462 4.781532 4.472610 2.799988 1.822845 3.739027 3.977414 2.819876 3.406142 2.988010 0.000000 1.854513 2.273469 2.561152 3.495401 4.434344 2.599143 4.722551 4.733941 3.413206 3.094935 5.635078 4.173934 4.473244 4.064461 3.027515 2.163686 3.274338 3.566165 3.111658 3.670878 2.972429 0.977656 0.000000 3.135328 3.522458 3.929989 3.311446 4.274545 2.995703 4.154035 3.865360 4.333566 3.834471 5.064651 5.189533 4.553884 4.444389 3.178748 2.255047 3.250015 3.562950 1.853886 2.454101 2.156083 0.978187 1.539495 0.000000 6.097082 6.123120 7.038642 3.698631 3.740642 4.998050 2.726579 1.743803 6.033633 5.452291 3.198706 6.880754 4.493673 5.036285 4.450480 4.229230 4.448813 4.240477 2.739499 3.312796 3.205108 4.515761 5.048754 3.764575 0.000000 5.353057 5.499148 6.268321 3.645519 3.700052 4.236517 3.037543 2.165092 5.670219 5.144405 3.726065 6.570535 4.313064 4.785463 4.256168 3.845433 3.730679 3.698169 1.758795 2.352996 2.307692 3.797867 4.289679 2.954120 0.984875 0.000000 6.572652 6.616294 7.505125 3.925768 4.476533 5.659919 3.197520 2.257599 6.530448 5.843685 3.561095 7.342899 5.282661 5.731942 4.599860 4.353953 5.209462 5.051596 3.165524 3.660850 3.822733 4.619963 5.301893 3.930994 0.965212 1.549012 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:-2.5475,-1.3104,.054;-2.691,-.3388,.0114;-3.4219,-1.7155,.0992;.3726,1.5315,-1.3106;.406,1.7418,1.2092;-1.2093,-1.3736,1.3526;1.6579,1.9759,-.0845;2.3557,1.2772,-.0698;-2.4105,1.4256,-.0855;-1.7366,1.4579,-.81;2.1217,2.8196,-.1493;-3.0998,2.0572,-.3236;-.3253,1.552,1.833;-1.1284,1.6191,1.2816;-.3738,1.2603,-1.8834;-.3332,.2789,-1.9066;-.4201,-1.2365,1.9128;-.3304,-.2579,1.9499;1.4949,-2.0312,.1644;1.7626,-2.9372,.3618;.8431,-1.7785,.8675;-.453,-1.5377,-1.814;-1.2432,-1.5672,-1.2391;.2817,-1.7773,-1.2142;3.4273,-.0971,-.0084;2.785,-.8418,.0448;3.866,-.2022,-.8617; 0.8362733 0.6397502 0.5551683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.43D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337424643311 -688.354230866577 -0.016806223266 -688.354301839297 -0.000070972720 -688.354314428464 -0.000012589167 -688.354321240003 -0.000006811538 -688.354321295678 -0.000000055676 -688.354321307771 -0.000000012092 -688.354321308123 -0.000000000353 -688.354321308 8 6.859057360354e+02 -2.847955299302e+03 8.636197203461e+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. PT1101.900S Fri Sep 30 20:01:51 2022 -19.12936 -19.12836 -19.12788 -19.12776 -19.12424 -19.11399 -19.11319 -19.11293 -19.11219 -1.02765 -1.02173 -1.01847 -1.01025 -1.00724 -1.00554 -0.99675 -0.99281 -0.98739 -0.54780 -0.54021 -0.53554 -0.53169 -0.52934 -0.52453 -0.52115 -0.51966 -0.51717 -0.43898 -0.43428 -0.41456 -0.40872 -0.40470 -0.39418 -0.38684 -0.38322 -0.36748 -0.33172 -0.32990 -0.32702 -0.32444 -0.32303 -0.31952 -0.31628 -0.31449 -0.31245 0.00429 0.03441 0.04434 0.06468 0.06893 0.07502 0.09357 0.10476 0.10621 0.11671 0.11803 0.12731 0.14165 0.14516 0.15009 0.15638 0.15758 0.16664 0.16893 0.18399 0.18603 0.19189 0.20154 0.20467 0.21204 0.21398 0.21883 0.22876 0.23116 0.23439 0.24303 0.25249 0.25559 0.26144 0.26719 0.27016 0.27268 0.27610 0.28171 0.28552 0.29155 0.29595 0.30166 0.31225 0.31921 0.33682 0.37035 0.38356 0.39941 0.44235 0.44529 0.45774 0.46343 0.47896 0.48753 0.49280 0.49978 0.50699 0.51385 0.52549 0.53124 0.54228 0.54462 0.55219 0.56138 0.56950 0.57192 0.58555 0.58914 0.59912 0.60575 0.62396 0.62700 0.64152 0.65517 0.66050 0.67173 0.67891 0.69309 0.69427 0.70553 0.71830 0.74035 0.74909 0.75893 0.76984 0.78518 0.80634 0.81131 0.82294 0.83447 0.84700 0.84999 0.85205 0.85616 0.86675 0.87131 0.87320 0.88634 0.89618 0.90420 0.90737 0.91148 0.91762 0.93305 0.94095 0.94237 0.94756 0.95917 0.96406 0.97084 0.98281 0.98808 0.99387 1.00702 1.01537 1.01601 1.02268 1.02786 1.04831 1.05082 1.06015 1.06819 1.07602 1.08533 1.08826 1.09739 1.10121 1.11002 1.11453 1.12003 1.12927 1.13332 1.15179 1.16194 1.17064 1.18247 1.19130 1.20735 1.21271 1.22794 1.23300 1.25353 1.26260 1.27245 1.27454 1.29490 1.30138 1.31295 1.32097 1.33191 1.34066 1.35485 1.36317 1.37407 1.38043 1.39754 1.40520 1.42079 1.43604 1.44937 1.46291 1.47674 1.48860 1.49970 1.51447 1.52898 1.53543 1.54621 1.55616 1.57325 1.57518 1.58192 1.58771 1.60373 1.62539 1.64024 1.65208 1.69867 1.70603 1.72684 1.74502 1.75300 1.77712 1.80222 1.82537 1.88387 1.90688 1.92364 1.95016 1.97258 2.04651 2.05689 2.07939 2.11668 2.12948 2.17578 2.20136 2.20605 2.22993 2.23448 2.26086 2.27880 2.30009 2.32938 2.34811 2.35995 2.69037 2.70772 2.72755 2.73591 2.74737 2.75778 2.75905 2.78294 2.79046 2.83192 2.86135 2.86682 2.87987 2.88863 2.92974 2.95271 2.99240 3.03867 3.09122 3.11119 3.12385 3.15972 3.16473 3.17741 3.19992 3.20695 3.21717 3.22944 3.25373 3.26248 3.27669 3.29953 3.31137 3.32545 3.33831 3.34210 3.37245 3.37662 3.38845 3.40732 3.41824 3.42307 3.42512 3.43637 3.45012 3.45667 3.46379 3.47863 3.48455 3.48820 3.50263 3.51163 3.51395 3.52958 3.53216 3.53284 3.56754 3.57141 3.59317 3.59897 3.60482 3.62751 3.63614 3.78951 3.81014 3.84921 3.85549 3.86047 3.93487 3.95344 3.97124 3.99743 4.01207 4.02614 4.04352 4.05716 4.08784 4.10385 4.11379 4.14179 4.14978 4.16541 4.17606 4.18554 4.20319 4.21113 4.23024 4.23686 4.27384 4.28445 4.32488 4.33921 4.35338 4.36077 4.36768 4.38416 4.40548 4.43074 4.44153 4.63463 4.64013 4.64513 4.65236 4.65791 4.73164 4.74103 4.77936 4.80170 4.84037 4.85465 4.85852 4.86879 4.88697 4.89169 4.89665 4.90951 4.92916 5.01889 5.02207 5.04516 5.05071 5.05266 5.12225 5.14931 5.17139 5.18223 5.19481 5.19992 5.20814 5.22423 5.22547 5.24103 5.25361 5.26530 5.28332 5.29189 5.29319 5.29832 5.31238 5.32334 5.33368 5.35396 5.36318 5.37307 5.37546 5.38762 5.39845 5.40328 5.40927 5.41416 5.42392 5.43031 5.43368 5.45659 5.46002 5.46648 5.47550 5.47817 5.52250 5.53745 5.54578 5.56211 5.57515 5.58181 5.58453 5.58814 5.59279 5.60685 5.60906 5.62211 5.62370 5.64866 5.65982 5.68659 5.70402 5.71294 5.73357 5.74631 5.76348 5.77159 5.78674 5.79599 5.81884 5.86962 5.88994 5.91658 5.93693 5.95292 5.97051 6.93428 6.94089 6.95548 6.97648 6.98001 6.99174 7.00412 7.00921 7.01686 7.02922 7.03630 7.05756 7.06608 7.08913 7.09722 7.11780 7.13572 7.17784 14.36224 14.36606 14.37703 14.38360 14.38362 14.38531 14.39278 14.39471 14.39839 14.39921 14.40450 14.41107 14.41539 14.42768 14.43682 14.44112 14.44908 14.45184 14.46054 14.46559 14.48050 14.48619 14.49390 14.49633 14.50927 14.52050 14.53117 14.66711 14.66935 14.67608 14.68335 14.68385 14.69039 14.70273 14.70387 14.71370 15.04995 15.05724 15.06190 15.06573 15.07092 15.07527 15.08270 15.08936 15.09160 50.01030 50.02246 50.02631 50.03670 50.04275 50.06572 50.07390 50.08548 50.10802 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 -0.723602 0.421212 0.325437 0.427359 0.433654 0.387469 -0.765454 0.481775 -0.758369 0.464726 0.298797 0.310931 -0.819739 0.378997 -0.873013 0.439416 -0.844725 0.435161 -0.794444 0.297663 0.498404 -0.811888 0.390212 0.411100 -0.808403 0.501959 0.295366 -0.00000 -0.9277 -0.0880 -1.7515 1.9840 -33.9698 -48.7511 -86.6590 -0.8833 -5.8209 -4.7523 22.4902 7.7088 -30.1990 -0.8833 -5.8209 -4.7523 -62.9866 -0.2152 -2.1152 17.2824 3.3716 -32.5267 15.3590 -1.5001 0.9514 2.7059 -957.5681 -685.0704 -791.4747 20.8634 -109.0143 -13.4384 -52.1644 -7.5397 -5.8985 -185.4063 -301.3749 -332.7317 -16.5792 8.1209 -8.5386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF193 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543213 RMSD=6.786e-09 Dipole=-0.7633126,0.0813475,-0.1415017 Quadrupole=-12.7729429,8.5998878,4.1730551,16.0549034,-6.5476615,3.4671439 PG=C01 [X(H18O9)] 0 -1.2344320338 -2.2263250485 -1.3263243291 0 -1.4789258913 -2.2752490456 -0.3754508495 0 -1.6330618208 -2.994651449 -1.752330123 0 -1.0942476526 1.0885451103 1.4044832318 0 0.9573765821 -0.2821120651 1.9583918477 0 0.585104095 -1.847296225 -1.1636197422 0 0.5688404906 1.4884161615 2.0578231185 0 1.0645701377 2.0248074737 1.393022144 0 -1.6360914161 -1.9051774041 1.3680165234 0 -1.8557391966 -0.9408824684 1.324907515 0 0.663198585 1.9486513978 2.9007293781 0 -2.3007537021 -2.3129015837 1.9362124802 0 1.0834596905 -1.2452584126 1.8297817773 0 0.1739947847 -1.5986838951 1.7922344197 0 -1.9444421792 0.7779994579 1.0310723762 0 -1.8100556082 0.7779884018 0.0577352784 0 1.4668279727 -1.5004980833 -0.9232010833 0 1.4171698071 -1.4006135406 0.0538466404 0 1.2146785655 1.0243125185 -1.8807508802 0 1.6466379152 1.0926987849 -2.7412060764 0 1.3912212598 0.1037320942 -1.557679043 0 -1.5594789849 0.5409108663 -1.7321727981 0 -1.5277760941 -0.4359996707 -1.7109051497 0 -0.6257857754 0.8025012215 -1.8611554788 0 1.8976068556 2.8124842229 0.0790723823 0 1.6806895885 2.2156834175 -0.6737592088 0 1.4592634929 3.6476034129 -0.1260248187