Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF177 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2938,-.0109,1.3704;-3.2247,-.2259,1.2772;-1.9443,.1687,.4698;1.3498,.2081,1.0622;-1.2238,-1.2331,2.1268;2.9806,-1.5139,-3.9759;.9738,-1.6667,-1.3162;.6839,-2.5802,-1.3916;.9651,1.4553,.8721;.4278,1.7537,1.6512;1.7017,-1.5538,-1.9725;.336,1.4065,.1263;-.4668,-1.7912,2.3986;-.4615,-1.8209,3.3584;1.5509,-.88,1.1482;.8121,-1.2857,1.722;2.9939,-1.3729,-3.0267;3.9112,-1.4367,-2.7511;-.7373,1.8865,2.846;-1.5243,1.4203,2.5302;-1.0225,2.731,3.2005;-1.8121,1.8463,-3.1487;-2.6989,1.8215,-3.5139;-1.4324,2.685,-3.4189;-.961,.5419,-.9404;-1.3045,1.0306,-1.7188;-.4639,-.2165,-1.2823;1.4508,-1.2659,.2362; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228794/Gau-5722.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228794/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 basicity/ CONF177 gas 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 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 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 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 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 -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 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 5 25 9 15 13 17 8 11 28 10 12 19 17 25 14 16 16 28 18 20 21 23 24 26 26 27 0.96 0.9826 1.7918 1.7592 1.3189 1.1098 0.979 0.9597 0.9613 0.9865 1.6728 0.9923 0.9769 1.6741 1.6776 1.8888 0.9603 1.5326 1.0197 0.9953 0.9599 0.9677 0.9593 0.9595 0.9594 1.7227 0.9812 0.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 9 9 5 5 14 4 4 16 6 6 11 10 10 20 23 23 24 3 3 3 12 12 26 1 1 1 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 5 5 11 28 28 10 12 12 19 25 14 16 16 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 107.264 117.8589 107.4109 106.2119 112.7336 112.3092 109.2199 104.5134 105.4099 163.944 153.6634 107.414 109.5519 116.5442 107.601 106.9101 106.7661 126.5157 106.7064 123.2619 107.1503 122.7172 107.6324 106.337 125.1747 122.0743 91.6183 123.0936 113.7965 117.4147 101.8422 106.8205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 1 7 13 22 7 1 9 1 7 13 22 7 3 4 5 11 16 26 28 3 4 5 11 16 26 28 25 15 13 17 15 25 15 25 15 13 17 15 25 15 10 1 4 22 3 6 1 10 1 4 22 3 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8175 165.7425 182.1525 170.1012 175.9525 167.7444 174.6914 175.4114 183.135 178.0545 182.4254 179.7262 186.0159 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 2 2 3 3 2 2 2 5 5 5 8 8 11 11 8 8 28 28 10 10 12 12 4 12 4 10 9 9 9 9 9 5 5 14 14 10 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 12 12 12 13 13 13 13 19 22 22 22 22 22 22 13 13 13 13 25 25 25 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 10 10 12 12 19 19 25 25 25 15 15 15 15 20 25 25 25 25 25 25 14 16 14 16 12 26 27 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 19 19 25 25 20 21 3 26 27 4 28 4 28 21 3 12 27 3 12 27 -81.2982 153.8156 158.2481 33.3618 160.2477 37.5771 -98.1036 -70.523 166.8064 31.1257 -153.0111 -41.6765 83.1555 -165.5099 58.841 -96.8339 -178.317 26.0081 27.5835 139.9623 -83.3163 29.0625 -57.261 54.5402 28.9696 -86.1227 -22.5113 -147.613 53.0181 -177.9331 -61.7125 32.3798 -79.2663 -89.0693 159.2845 -133.758 -31.5614 -145.5185 102.676 118.1143 4.1573 -107.6482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 591.4688592781 28 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= 312 RedAO= T EigKep= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 36 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00097 0.00118 0.00225 0.00246 0.00273 0.00296 0.00418 0.00485 0.00644 0.00767 0.00857 0.01009 0.01081 0.01270 0.01378 0.01469 0.01598 0.01690 0.02024 0.02394 0.02558 0.03029 0.03260 0.03571 0.03689 0.03879 0.04258 0.04862 0.04955 0.05243 0.06067 0.06275 0.06784 0.06823 0.07242 0.07511 0.07725 0.08739 0.08859 0.09778 0.10117 0.10490 0.10931 0.11180 0.12242 0.13032 0.13879 0.15410 0.15685 0.15862 0.15972 0.16043 0.16415 0.16937 0.18093 0.22837 0.27830 0.41737 0.48252 0.48866 0.49450 0.50358 0.50472 0.51046 0.51205 0.53016 0.54501 0.55364 0.55442 0.55502 0.55523 0.55594 0.55753 0.55944 0.56416 0.64602 2.04810 -3.76041108e-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 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 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 1.82068 1.86131 3.45520 3.37864 2.48834 2.11543 1.85039 1.82000 1.82302 1.86507 3.26327 1.87028 1.85169 3.22245 3.23443 3.51402 1.81916 2.97467 1.91135 1.87335 1.82067 1.83763 1.81785 1.82004 1.82034 3.32734 1.85362 1.84229 1.86678 2.07665 1.88262 1.85189 2.00512 1.96087 1.92387 1.82330 1.84147 2.79990 2.66690 1.89058 1.95328 2.15010 1.87730 1.87020 1.86468 2.23255 1.86200 2.18621 1.90249 2.28249 1.89298 1.85707 2.22665 2.17873 1.58191 2.06966 2.03103 2.07170 1.81229 1.87518 2.91603 3.05350 2.82977 3.16897 2.94247 3.14286 2.91774 3.04127 3.05850 3.26630 3.09169 3.19807 3.10747 3.27912 -1.17412 2.71253 3.01298 0.61644 2.71588 0.58873 -1.76158 -1.28092 2.87512 0.52481 -2.64110 -0.70153 1.44497 -2.89865 1.41691 -1.65161 -2.67182 0.54284 0.49279 2.46115 -1.45489 0.51347 -1.01708 0.94197 0.39015 -1.63868 -0.36310 -2.76592 1.05920 -3.06896 -0.98982 0.49959 -1.44642 -1.79786 2.53931 -2.57402 -0.89723 -2.77393 1.46829 1.99151 0.11482 -1.92615 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00011 0.00008 -0.00056 0.00034 -0.00000 -0.00000 0.00000 -0.00003 0.00024 0.00007 0.00003 -0.00047 0.00012 -0.00035 -0.00000 0.00028 -0.00006 -0.00004 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00017 0.00001 0.00003 0.00003 -0.00002 -0.00014 -0.00001 0.00001 0.00002 -0.00005 -0.00010 0.00010 0.00006 0.00019 0.00000 -0.00002 -0.00007 0.00003 -0.00002 -0.00009 0.00002 -0.00003 0.00003 -0.00027 -0.00014 0.00000 -0.00002 -0.00003 0.00012 0.00006 0.00007 -0.00005 -0.00011 -0.00002 0.00003 -0.00037 -0.00003 0.00001 -0.00026 -0.00002 -0.00003 -0.00022 0.00009 0.00011 0.00003 0.00001 0.00020 0.00000 -0.00008 0.00050 0.00060 0.00057 0.00066 -0.00023 -0.00007 -0.00029 -0.00019 -0.00004 -0.00025 0.00007 0.00002 0.00002 -0.00003 0.00044 0.00005 0.00056 0.00016 0.00022 0.00013 0.00018 0.00009 0.00033 0.00024 0.00001 0.00007 -0.00063 0.00000 0.00008 0.00017 0.00012 -0.00044 -0.00038 -0.00042 -0.00035 0.00052 -0.00002 -0.00009 0.00001 0.00037 0.00030 0.00040 -0.00001 -0.00001 0.00015 0.00001 -0.00006 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 0.00006 -0.00001 -0.00000 0.00002 0.00005 -0.00004 -0.00000 0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00005 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00008 -0.00001 -0.00001 -0.00002 0.00008 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00025 0.00007 0.00008 0.00023 -0.00008 0.00016 -0.00014 -0.00015 0.00007 -0.00004 -0.00004 -0.00005 0.00003 0.00005 -0.00023 -0.00028 -0.00022 -0.00026 0.00020 0.00013 0.00020 0.00007 -0.00001 0.00007 0.00008 0.00005 -0.00003 -0.00006 0.00017 0.00044 0.00017 0.00044 0.00004 0.00008 0.00001 0.00005 0.00032 0.00035 0.00004 0.00006 -0.00040 -0.00019 0.00005 0.00006 0.00003 -0.00004 -0.00001 -0.00008 -0.00005 0.00019 -0.00030 -0.00023 -0.00027 -0.00008 -0.00001 -0.00005 -0.00000 -0.00001 0.00004 0.00008 -0.00062 0.00039 -0.00001 -0.00001 -0.00001 -0.00003 0.00030 0.00006 0.00002 -0.00046 0.00017 -0.00039 -0.00001 0.00032 -0.00007 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00012 0.00000 0.00001 0.00003 -0.00001 -0.00016 -0.00002 0.00007 0.00004 -0.00008 -0.00007 0.00011 0.00008 0.00015 0.00002 0.00003 -0.00010 0.00004 -0.00005 -0.00006 -0.00000 -0.00002 0.00003 -0.00031 -0.00022 -0.00000 -0.00004 -0.00004 0.00020 0.00003 0.00009 -0.00002 -0.00009 -0.00005 0.00001 -0.00013 0.00003 0.00009 -0.00003 -0.00010 0.00013 -0.00037 -0.00007 0.00018 -0.00002 -0.00003 0.00014 0.00003 -0.00003 0.00027 0.00031 0.00035 0.00040 -0.00002 0.00006 -0.00008 -0.00012 -0.00004 -0.00018 0.00015 0.00008 -0.00002 -0.00009 0.00061 0.00049 0.00073 0.00060 0.00026 0.00022 0.00019 0.00015 0.00064 0.00059 0.00005 0.00012 -0.00103 -0.00019 0.00014 0.00023 0.00015 -0.00049 -0.00039 -0.00050 -0.00040 0.00071 -0.00032 -0.00031 -0.00026 0.00029 0.00029 0.00034 1.82067 1.86130 3.45524 3.37872 2.48772 2.11583 1.85037 1.81999 1.82302 1.86504 3.26357 1.87033 1.85172 3.22200 3.23460 3.51363 1.81915 2.97498 1.91128 1.87331 1.82067 1.83764 1.81785 1.82004 1.82034 3.32722 1.85363 1.84230 1.86681 2.07664 1.88246 1.85187 2.00519 1.96091 1.92379 1.82323 1.84157 2.79998 2.66706 1.89060 1.95331 2.15001 1.87734 1.87016 1.86462 2.23255 1.86198 2.18624 1.90218 2.28227 1.89297 1.85703 2.22660 2.17893 1.58194 2.06975 2.03101 2.07161 1.81224 1.87519 2.91590 3.05353 2.82986 3.16894 2.94237 3.14299 2.91737 3.04121 3.05868 3.26629 3.09167 3.19821 3.10751 3.27910 -1.17385 2.71284 3.01333 0.61684 2.71586 0.58879 -1.76166 -1.28104 2.87507 0.52463 -2.64095 -0.70145 1.44495 -2.89874 1.41753 -1.65112 -2.67110 0.54344 0.49305 2.46136 -1.45470 0.51361 -1.01643 0.94255 0.39020 -1.63856 -0.36413 -2.76611 1.05933 -3.06873 -0.98966 0.49911 -1.44681 -1.79836 2.53891 -2.57331 -0.89755 -2.77424 1.46803 1.99180 0.11511 -1.92581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001170 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.871023e-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 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 5 25 9 15 13 17 8 11 28 10 12 19 17 25 14 16 16 28 18 20 21 23 24 26 26 27 0.9635 0.985 1.8284 1.7879 1.3168 1.1194 0.9792 0.9631 0.9647 0.987 1.7268 0.9897 0.9799 1.7052 1.7116 1.8595 0.9627 1.5741 1.0114 0.9913 0.9635 0.9724 0.962 0.9631 0.9633 1.7608 0.9809 0.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 9 9 5 5 14 4 4 16 6 6 11 10 10 20 23 23 24 3 3 3 12 12 26 1 1 1 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 5 5 11 28 28 10 12 12 19 25 14 16 16 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 106.9587 118.9831 107.8662 106.1054 114.885 112.3495 110.2294 104.4673 105.5084 160.4225 152.8023 108.3224 111.9145 123.1919 107.5611 107.1548 106.8382 127.916 106.6848 125.2604 109.0049 130.7769 108.4596 106.4023 127.5774 124.832 90.6369 118.5829 116.3696 118.6998 103.8365 107.4398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 9 1 7 13 22 7 1 9 1 7 13 22 3 4 5 11 16 26 28 3 4 5 11 16 26 25 15 13 17 15 25 15 25 15 13 17 15 25 10 1 4 22 3 6 1 10 1 4 22 3 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.0762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9529 162.1337 181.5685 168.591 180.0724 167.1741 174.252 175.2394 187.1453 177.1411 183.2359 178.045 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 2 2 3 3 2 2 2 5 5 5 8 8 11 11 8 8 28 28 10 10 12 12 4 12 4 10 9 9 9 9 9 5 5 14 14 10 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 12 12 12 13 13 13 13 19 22 22 22 22 22 13 13 13 13 25 25 25 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 10 10 12 12 19 19 25 25 25 15 15 15 15 20 25 25 25 25 25 14 16 14 16 12 26 27 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 19 19 25 25 20 21 3 26 27 4 28 4 28 21 3 12 27 3 12 -67.2721 155.4164 172.6308 35.3193 155.6084 33.7319 -100.9309 -73.3915 164.732 30.0692 -151.3238 -40.1949 82.7904 -166.0806 81.1832 -94.6305 -153.0841 31.1022 28.2349 141.0134 -83.3591 29.4194 -58.2742 53.9708 22.3541 -93.8896 -20.8041 -158.4756 60.6875 -175.8386 -56.7124 28.6244 -82.874 -103.0099 145.4917 -147.4807 -51.4076 -158.9343 84.1268 114.1053 6.5786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237780947 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2938,-.0109,1.3704;-3.2247,-.2259,1.2772;-1.9443,.1687,.4698;1.3498,.2081,1.0622;-1.2238,-1.2331,2.1268;2.9806,-1.5139,-3.9759;.9738,-1.6667,-1.3162;.6839,-2.5802,-1.3915;.9651,1.4553,.8721;.4278,1.7537,1.6512;1.7016,-1.5538,-1.9725;.336,1.4065,.1263;-.4668,-1.7912,2.3986;-.4615,-1.8209,3.3584;1.5509,-.88,1.1482;.8121,-1.2857,1.722;2.9939,-1.3729,-3.0267;3.9112,-1.4367,-2.7511;-.7373,1.8865,2.846;-1.5243,1.4203,2.5302;-1.0225,2.731,3.2005;-1.8121,1.8464,-3.1487;-2.699,1.8215,-3.514;-1.4324,2.685,-3.4189;-.961,.5419,-.9404;-1.3045,1.0306,-1.7188;-.4639,-.2165,-1.2823;1.4508,-1.2659,.2362; 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0.7227831 0.5062091 0.3801693 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 2.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.19181203e+00 1.37688472e+00 -8.28049373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 0.003437140 0.000698202 0.003229793 -0.003410532 -0.000469729 -0.000212349 -0.000122791 0.001082878 -0.002668698 0.000070112 -0.001544566 0.000155641 -0.002332250 0.001059551 0.000142491 -0.000106259 -0.000115910 -0.003780785 -0.001806479 0.003217948 0.001533410 -0.001213026 -0.003053919 -0.000747616 0.000409534 0.002070867 0.000254912 0.000717453 0.000493628 -0.000580610 0.000396637 -0.000405098 -0.001175303 -0.001386450 0.000509909 -0.000931726 0.001108607 -0.000425087 -0.001041994 -0.000528576 -0.001268406 0.003420756 0.001311061 -0.001459798 0.000421529 0.001576137 0.000719617 -0.001339802 -0.002179001 0.000456000 0.001693307 0.003781759 0.000014351 0.000974852 0.002788800 -0.000774302 -0.000576447 -0.003889841 -0.002521413 -0.001268088 -0.000981716 0.002869652 0.002423713 0.001327988 -0.002140674 0.002495889 -0.003667566 -0.000414232 -0.001807184 0.001796509 0.003590042 -0.001577660 0.001263773 0.000829577 0.002856363 -0.000751959 0.000059857 -0.001141066 0.002266297 -0.003192908 -0.001637669 0.000124639 0.000113963 0.000884338 0.003889841 0.001819290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.655661871161 -688.655662275063 -0.000000403902 -688.655662273158 0.000000001905 -688.655662282096 -0.000000008938 -688.655662282267 -0.000000000171 -688.655662282301 -0.000000000034 -688.655662282 6 6.864503918268e+02 -2.795847924638e+03 8.309801376305e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT13751.200S Tue Aug 1 12:22:01 2023 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 28 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 H -0.699736 0.324456 0.382223 0.466944 0.375903 0.313662 -0.778143 0.300028 -0.577518 0.399224 0.501651 0.305120 -0.628100 0.295340 -0.582965 0.441000 -0.620013 0.307226 -0.626898 0.333735 0.322532 -0.614313 0.307240 0.301368 -0.827685 0.523938 0.359590 0.394192 1.00000 -19.29307 -19.27966 -19.27675 -19.27186 -19.26845 -19.26222 -19.26183 -19.25987 -19.25032 -1.20230 -1.17199 -1.16412 -1.16003 -1.15916 -1.15709 -1.14444 -1.14201 -1.13352 -0.70431 -0.69421 -0.69008 -0.68664 -0.68619 -0.68136 -0.67924 -0.67496 -0.67212 -0.66327 -0.58700 -0.56900 -0.56323 -0.54941 -0.53844 -0.52557 -0.51896 -0.51403 -0.49944 -0.47863 -0.46807 -0.46755 -0.46387 -0.46163 -0.45857 -0.45688 -0.44458 -0.12879 -0.10759 -0.09859 -0.07885 -0.06689 -0.06486 -0.04322 -0.03173 -0.01911 -0.01523 -0.01394 -0.00636 0.00152 0.00448 0.01616 0.01728 0.02460 0.03462 0.04099 0.04835 0.05439 0.05922 0.06217 0.06752 0.07192 0.07797 0.07981 0.08529 0.09638 0.09793 0.10329 0.11206 0.11728 0.12253 0.12882 0.13137 0.14113 0.14235 0.14712 0.15673 0.16062 0.16518 0.17114 0.17803 0.18558 0.19667 0.20050 0.21334 0.25262 0.26316 0.27494 0.30410 0.31100 0.33724 0.35718 0.36498 0.36990 0.37637 0.39174 0.39480 0.39653 0.40283 0.42105 0.42368 0.44041 0.45848 0.46685 0.47761 0.48405 0.50128 0.51661 0.52295 0.54001 0.56146 0.77044 0.77592 0.78408 0.78944 0.81283 0.82395 0.83724 0.84112 0.85174 0.86536 0.87446 0.88267 0.89428 0.89943 0.91145 0.91713 0.92323 0.92769 0.93617 0.94647 0.95223 0.95534 0.97442 0.97907 0.99494 0.99921 1.01733 1.06550 1.09836 1.11315 1.11668 1.12153 1.14346 1.15567 1.15888 1.16474 1.17014 1.18764 1.21534 1.22249 1.23349 1.24388 1.25240 1.27020 1.28976 1.30440 1.32976 1.34063 1.34131 1.36368 1.37238 1.38921 1.39985 1.40147 1.41741 1.43951 1.45598 1.47418 1.49420 1.50189 1.52537 1.53664 1.54192 1.55885 1.56236 1.58380 1.61714 1.64670 1.66225 1.67273 1.71423 1.74647 1.75103 1.84141 1.84491 1.88191 1.89812 1.90799 1.91170 1.94305 1.95058 2.04544 2.06811 2.09925 2.09969 2.12733 2.13558 2.19165 2.20157 2.20920 2.21963 2.23599 2.24781 2.25772 2.28862 2.33416 2.36952 2.40075 2.40941 2.42302 2.43323 2.50049 2.52006 2.53026 2.58981 2.59618 2.61623 2.63039 2.64895 2.67079 2.72110 2.78079 2.92856 2.94088 2.94563 2.95988 2.97660 2.99298 2.99631 2.99697 2.99931 3.01151 3.01930 3.02317 3.03394 3.05366 3.08476 3.10933 3.14401 3.14666 3.15841 3.16740 3.17537 3.18310 3.19281 3.20554 3.22581 3.24150 3.41497 3.54689 3.55043 3.55673 3.57024 3.58232 3.58866 3.60421 3.61407 3.70729 3.71928 3.72717 3.73699 3.77440 3.78210 3.79491 3.79677 3.81155 3.82647 4.79214 4.80118 4.84035 4.84484 4.85469 4.87771 4.88484 4.92624 5.01786 5.19964 5.22815 5.23603 5.26292 5.27143 5.29107 5.33473 5.36617 5.48001 5.48270 5.50819 5.52062 5.52867 5.53821 5.55472 5.56333 5.59790 5.73451 49.71391 49.72348 49.74037 49.75428 49.77317 49.78087 49.78381 49.79550 49.83849 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 28 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 H -0.689902 0.322687 0.376634 0.467325 0.373971 0.313547 -0.773129 0.301580 -0.571418 0.397012 0.496627 0.308568 -0.652598 0.313372 -0.558191 0.437144 -0.626518 0.309927 -0.644642 0.336616 0.332183 -0.624593 0.308637 0.303976 -0.837722 0.526764 0.368430 0.383710 1.00000 1.15766184e+00 1.32133300e+00 -9.09408852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9425 3.3585 -2.3115 5.0280 2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982 25.0212 1.5312 -26.5524 -2.2810 4.8060 0.3982 94.9594 119.0268 -18.0861 43.5687 -25.8295 25.1103 -9.3382 13.9875 -14.0940 -14.9073 -538.0734 -461.3205 -434.9194 -216.3909 125.4063 222.9351 -18.1553 -16.0850 -7.9167 -270.3893 -232.1824 -197.5602 -7.9217 54.0664 -28.8722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6556623 5.643E-9 8.47E-6 -0.8096609,-10.5893995,11.3990603,-12.0059212,-10.8918511,-0.351964 C01 [X(H19O9)] -0.8740488 -0.1722423 -1.76621 -0.000017714 0.000005928 -0.000015603 0.000002874 -0.000000228 -0.000001269 0.000001349 -0.000000953 0.000010488 -0.000007961 0.000030154 -0.000008873 0.000014650 -0.000016829 0.000005294 -0.000000166 -0.000000811 0.000004334 0.000003286 -0.000006551 0.000005080 0.000001140 0.000006549 -0.000004460 -0.000007551 -0.000021143 0.000010060 -0.000002205 0.000007464 -0.000011438 -0.000003591 0.000000149 -0.000001121 0.000010023 0.000006394 -0.000003891 -0.000015433 0.000009396 -0.000004443 0.000006345 0.000001756 -0.000004043 -0.000003566 -0.000028016 0.000005970 0.000003235 -0.000002328 0.000007020 0.000002585 0.000000780 0.000001922 -0.000003270 -0.000001097 -0.000002377 -0.000007006 -0.000009916 0.000015259 0.000011676 0.000008989 -0.000002610 0.000004927 0.000000038 -0.000005381 0.000009222 0.000002820 0.000009251 0.000003248 0.000004282 -0.000002966 -0.000008257 -0.000000829 -0.000007151 -0.000004173 -0.000003181 -0.000000473 0.000002652 -0.000009160 0.000000448 -0.000000810 0.000008006 0.000001873 0.000004492 0.000008336 -0.000000900 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.4401;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF177 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.44;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; Optimization basicity/ CONF177 gas 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 28 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 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 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 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 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/basicity/gas/CONF177/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 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 5 25 9 15 13 17 8 11 28 10 12 19 17 25 14 16 16 28 18 20 21 23 24 26 26 27 0.9635 0.985 1.8284 1.7879 1.3168 1.1194 0.9792 0.9631 0.9647 0.987 1.7268 0.9897 0.9799 1.7052 1.7116 1.8595 0.9627 1.5741 1.0114 0.9913 0.9635 0.9724 0.962 0.9631 0.9633 1.7608 0.9809 0.9749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 9 9 5 5 14 4 4 16 6 6 11 10 10 20 23 23 24 3 3 3 12 12 26 1 1 1 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 5 5 11 28 28 10 12 12 19 25 14 16 16 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 106.9587 118.9831 107.8662 106.1054 114.885 112.3495 110.2294 104.4673 105.5084 160.4225 152.8023 108.3224 111.9145 123.1919 107.5611 107.1548 106.8382 127.916 106.6848 125.2604 109.0049 130.7769 108.4596 106.4023 127.5774 124.832 90.6369 118.5829 116.3696 118.6998 103.8365 107.4398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 1 7 13 22 7 1 9 1 7 13 22 7 3 4 5 11 16 26 28 3 4 5 11 16 26 28 25 15 13 17 15 25 15 25 15 13 17 15 25 15 10 1 4 22 3 6 1 10 1 4 22 3 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.0762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9529 162.1337 181.5685 168.591 180.0724 167.1741 174.252 175.2394 187.1453 177.1411 183.2359 178.045 187.8799 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 2 2 3 3 2 2 2 5 5 5 8 8 11 11 8 8 28 28 10 10 12 12 4 12 4 10 9 9 9 9 9 5 5 14 14 10 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 12 12 12 13 13 13 13 19 22 22 22 22 22 22 13 13 13 13 25 25 25 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 10 10 12 12 19 19 25 25 25 15 15 15 15 20 25 25 25 25 25 25 14 16 14 16 12 26 27 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 19 19 25 25 20 21 3 26 27 4 28 4 28 21 3 12 27 3 12 27 -67.2721 155.4164 172.6308 35.3193 155.6084 33.7319 -100.9309 -73.3915 164.732 30.0692 -151.3238 -40.1949 82.7904 -166.0806 81.1832 -94.6305 -153.0841 31.1022 28.2349 141.0134 -83.3591 29.4194 -58.2742 53.9708 22.3541 -93.8896 -20.8041 -158.4756 60.6875 -175.8386 -56.7124 28.6244 -82.874 -103.0099 145.4917 -147.4807 -51.4076 -158.9343 84.1268 114.1053 6.5786 -110.3603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00033 0.00059 0.00076 0.00087 0.00112 0.00118 0.00188 0.00236 0.00262 0.00379 0.00411 0.00504 0.00665 0.00728 0.00813 0.00850 0.00927 0.01014 0.01110 0.01214 0.01282 0.01350 0.01386 0.01408 0.01486 0.01520 0.01648 0.01762 0.01868 0.01922 0.01958 0.02065 0.02129 0.02138 0.02268 0.02313 0.02656 0.02830 0.03144 0.03333 0.03493 0.03698 0.04195 0.05225 0.05452 0.06028 0.06483 0.06595 0.07545 0.08234 0.08489 0.10312 0.10402 0.10949 0.14116 0.16892 0.22396 0.35920 0.38173 0.43352 0.44461 0.45083 0.45813 0.46196 0.47408 0.47577 0.48155 0.49762 0.53074 0.53450 0.53453 0.53504 0.53847 0.53953 0.53969 0.54127 0.57174 Angle between quadratic step and forces= 76.45 degrees. 1 2 3 0.00111906 0.00000165 0.00000000 0.00000136 0.00000026 0.00000026 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 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 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 1.82068 1.86131 3.45520 3.37864 2.48834 2.11543 1.85039 1.82000 1.82302 1.86507 3.26327 1.87028 1.85169 3.22245 3.23443 3.51402 1.81916 2.97467 1.91135 1.87335 1.82067 1.83763 1.81785 1.82004 1.82034 3.32734 1.85362 1.84229 1.86678 2.07665 1.88262 1.85189 2.00512 1.96087 1.92387 1.82330 1.84147 2.79990 2.66690 1.89058 1.95328 2.15010 1.87730 1.87020 1.86468 2.23255 1.86200 2.18621 1.90249 2.28249 1.89298 1.85707 2.22665 2.17873 1.58191 2.06966 2.03103 2.07170 1.81229 1.87518 2.91603 3.05350 2.82977 3.16897 2.94247 3.14286 2.91774 3.04127 3.05850 3.26630 3.09169 3.19807 3.10747 3.27912 -1.17412 2.71253 3.01298 0.61644 2.71588 0.58873 -1.76158 -1.28092 2.87512 0.52481 -2.64110 -0.70153 1.44497 -2.89865 1.41691 -1.65161 -2.67182 0.54284 0.49279 2.46115 -1.45489 0.51347 -1.01708 0.94197 0.39015 -1.63868 -0.36310 -2.76592 1.05920 -3.06896 -0.98982 0.49959 -1.44642 -1.79786 2.53931 -2.57402 -0.89723 -2.77393 1.46829 1.99151 0.11482 -1.92615 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00147 0.00044 -0.00203 0.00130 -0.00011 -0.00001 -0.00002 -0.00002 0.00101 0.00013 0.00006 -0.00102 0.00001 -0.00070 -0.00000 0.00082 -0.00019 -0.00014 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00020 -0.00002 0.00002 0.00000 0.00009 -0.00035 -0.00002 0.00027 -0.00001 -0.00021 0.00019 0.00019 0.00058 -0.00020 -0.00007 0.00022 -0.00044 0.00007 -0.00006 -0.00002 -0.00007 -0.00001 0.00004 -0.00055 -0.00124 -0.00002 -0.00009 -0.00034 0.00070 0.00006 -0.00011 0.00011 0.00038 -0.00039 -0.00004 -0.00006 0.00023 -0.00036 0.00005 -0.00014 0.00027 -0.00057 0.00015 0.00019 -0.00001 -0.00001 -0.00008 0.00015 0.00029 -0.00045 0.00016 -0.00021 0.00040 -0.00021 -0.00067 -0.00061 -0.00029 -0.00075 -0.00069 0.00036 0.00026 -0.00003 -0.00013 0.00163 0.00217 0.00195 0.00248 0.00011 0.00017 -0.00016 -0.00010 0.00286 0.00307 0.00087 0.00094 -0.00423 -0.00147 -0.00053 -0.00048 -0.00061 -0.00066 -0.00058 -0.00030 -0.00021 0.00260 -0.00286 -0.00307 -0.00292 -0.00134 -0.00155 -0.00140 -0.00001 -0.00006 0.00147 0.00044 -0.00203 0.00130 -0.00011 -0.00001 -0.00002 -0.00002 0.00101 0.00013 0.00006 -0.00102 0.00001 -0.00070 -0.00000 0.00082 -0.00019 -0.00014 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00020 -0.00002 0.00002 0.00000 0.00009 -0.00035 -0.00002 0.00027 -0.00001 -0.00021 0.00019 0.00019 0.00058 -0.00020 -0.00007 0.00022 -0.00044 0.00007 -0.00006 -0.00002 -0.00007 -0.00001 0.00004 -0.00055 -0.00124 -0.00002 -0.00009 -0.00034 0.00070 0.00006 -0.00011 0.00011 0.00038 -0.00039 -0.00004 -0.00006 0.00023 -0.00036 0.00005 -0.00014 0.00027 -0.00057 0.00015 0.00019 -0.00001 -0.00001 -0.00008 0.00015 0.00029 -0.00045 0.00016 -0.00021 0.00040 -0.00021 -0.00067 -0.00061 -0.00029 -0.00075 -0.00069 0.00036 0.00026 -0.00003 -0.00013 0.00163 0.00217 0.00195 0.00248 0.00011 0.00017 -0.00016 -0.00010 0.00286 0.00307 0.00087 0.00094 -0.00423 -0.00147 -0.00053 -0.00048 -0.00061 -0.00066 -0.00058 -0.00030 -0.00021 0.00260 -0.00286 -0.00307 -0.00292 -0.00134 -0.00155 -0.00140 1.82067 1.86125 3.45667 3.37908 2.48631 2.11673 1.85028 1.81999 1.82301 1.86505 3.26428 1.87040 1.85175 3.22144 3.23444 3.51332 1.81915 2.97548 1.91116 1.87321 1.82067 1.83764 1.81786 1.82004 1.82034 3.32754 1.85360 1.84231 1.86678 2.07674 1.88227 1.85187 2.00539 1.96086 1.92365 1.82348 1.84166 2.80048 2.66670 1.89051 1.95350 2.14967 1.87736 1.87015 1.86465 2.23249 1.86199 2.18625 1.90195 2.28125 1.89295 1.85698 2.22631 2.17943 1.58197 2.06955 2.03114 2.07208 1.81190 1.87514 2.91597 3.05374 2.82941 3.16901 2.94233 3.14312 2.91716 3.04142 3.05869 3.26629 3.09169 3.19799 3.10762 3.27941 -1.17457 2.71269 3.01276 0.61683 2.71567 0.58806 -1.76219 -1.28121 2.87436 0.52411 -2.64074 -0.70127 1.44494 -2.89878 1.41855 -1.64945 -2.66987 0.54532 0.49290 2.46132 -1.45505 0.51337 -1.01422 0.94504 0.39102 -1.63774 -0.36733 -2.76739 1.05867 -3.06944 -0.99043 0.49893 -1.44700 -1.79816 2.53910 -2.57142 -0.90009 -2.77700 1.46537 1.99017 0.11327 -1.92755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.005183 0.001119 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.483380e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 589.7852797900 28 28 28 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) -0.0235468920 0.000000 0.963461 0.000000 0.984964 1.565889 0.000000 3.651371 4.595613 3.323510 0.000000 1.828415 2.445105 2.327721 3.181584 0.000000 7.610350 8.206289 6.755413 5.483897 7.517433 0.000000 4.567950 5.180433 3.876800 3.079928 4.209954 3.387270 0.000000 4.846631 5.342780 4.232655 3.826995 4.350930 3.750825 0.964703 0.000000 3.595577 4.513955 3.190690 1.316772 3.738079 5.840526 3.820783 4.660563 0.000000 3.265769 4.170491 3.097901 1.901227 3.514524 6.810889 4.589529 5.353081 0.989708 0.000000 5.449058 6.078138 4.701400 3.547992 5.144471 2.425496 0.986953 1.559799 4.200528 5.078599 0.000000 3.215027 4.051269 2.593913 1.827220 3.713212 5.487953 3.453102 4.284549 0.979875 1.567890 3.864675 0.000000 2.771889 3.409074 3.123790 3.039354 0.979183 7.340294 4.042006 4.129348 3.895024 3.793785 4.940021 4.027592 0.000000 3.351627 3.894886 3.885949 3.724008 1.574216 8.217018 4.950666 4.998242 4.554978 4.316824 5.826055 4.803869 0.962656 0.000000 3.961718 4.852837 3.706934 1.119440 3.020270 5.366814 2.696687 3.258090 2.431846 2.932664 3.236626 2.795394 2.572478 3.250044 0.000000 3.411988 4.256238 3.373548 1.720294 2.141777 6.142649 3.118500 3.468527 2.885241 3.103116 3.853054 3.181144 1.574125 2.250268 1.011442 0.000000 7.038255 7.690211 6.244236 4.703603 6.780322 0.963101 2.697600 3.120839 5.206683 6.173530 1.711586 4.952098 6.529946 7.377947 4.493180 5.281998 0.000000 7.655434 8.364715 6.915563 4.962203 7.241883 1.545519 3.336029 3.744064 5.540214 6.511211 2.400363 5.441905 6.888783 7.673231 4.688686 5.538919 0.963458 0.000000 2.810160 3.548369 3.134050 3.228527 3.233849 8.336123 5.753018 6.358520 2.658507 1.705250 6.412548 2.958653 3.740783 3.994226 3.995945 3.734895 7.689201 8.073058 0.000000 1.938474 2.597873 2.416606 3.460520 2.688546 8.321241 5.545528 6.053013 3.018910 2.221151 6.295998 3.047814 3.398030 3.708347 4.105502 3.696895 7.700131 8.174596 0.972432 0.000000 3.503199 4.094665 3.892416 4.120240 4.055631 9.180646 6.692288 7.309018 3.428842 2.444583 7.330210 3.733534 4.588505 4.728666 4.917551 4.661639 8.559445 8.932881 0.961967 1.569521 0.000000 4.829177 4.959202 3.930369 5.544620 6.155467 5.785479 4.869655 5.356197 4.924666 5.295537 5.069925 3.959053 6.760364 7.646763 6.145549 6.391897 5.850372 6.715926 6.020610 5.626557 6.545939 0.000000 5.223394 5.182804 4.380956 6.355721 6.622245 6.358634 5.452196 5.807579 5.793780 6.113521 5.684982 4.818704 7.273708 8.147530 6.888410 7.054463 6.485001 7.390264 6.690670 6.198424 7.188903 0.963125 0.000000 5.490159 5.673137 4.614561 5.915351 6.840562 6.011652 5.484644 6.061794 5.139865 5.510196 5.572612 4.228587 7.435637 8.309343 6.622862 6.957062 6.147095 6.961941 6.303354 6.022139 6.744807 0.963284 1.542559 0.000000 2.753608 3.292813 1.787899 3.020206 3.609405 5.167634 2.865154 3.458299 2.767554 3.184776 3.439266 1.859540 4.093259 5.001250 3.511973 3.657886 4.774625 5.515406 4.024063 3.643393 4.812484 2.741291 3.421734 3.377486 0.000000 3.386437 3.740382 2.415951 3.897536 4.490480 5.233573 3.462438 4.017161 3.458767 3.863128 3.877814 2.484331 5.035044 5.935054 4.442337 4.635581 5.015463 5.827489 4.662299 4.264212 5.347847 1.760753 2.469049 2.442479 0.980895 0.000000 3.293877 3.841199 2.386495 2.958350 3.727517 4.390064 1.934205 2.521299 3.068861 3.669441 2.524545 2.296827 4.015596 4.970665 3.186088 3.423203 3.955677 4.721986 4.663339 4.322356 5.523288 3.181623 3.812214 3.854424 0.974897 1.576634 0.000000 4.124609 4.936125 3.690036 1.700158 3.337124 4.537382 1.726846 2.305354 2.845184 3.512272 2.291773 2.912691 2.953700 3.760602 0.991336 1.608308 3.674461 3.974504 4.656581 4.633879 5.602740 5.703889 6.406125 6.234647 3.178921 4.050235 2.608863 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2383,.7889,-1.2149;-2.5463,1.3427,-1.9407;-1.3241,1.0834,-.9968;-.3553,-1.271,1.1395;-2.205,-1.0256,-1.4375;5.048,-.595,.4913;1.9651,-.9642,-.8624;2.1278,-1.24,-1.7724;-.6195,-.1897,1.8428;-1.5964,-.0353,1.8792;2.8333,-1.0285,-.3975;-.2578,.546,1.306;-1.9188,-1.9599,-1.3742;-2.6943,-2.5214,-1.4747;-.101,-2.1073,.4401;-.8437,-2.1697,-.2437;4.2996,-1.2007,.4683;4.5543,-1.9746,.9826;-3.1999,.2389,1.3677;-3.1868,.6005,.4651;-3.9531,.6127,1.8348;1.3773,3.8237,-.1963;1.4606,4.4644,-.9106;1.5618,4.3009,.62;.3063,1.3023,-.2964;.6935,2.2034,-.2814;.9983,.6921,-.6113;.7185,-1.8401,-.0495; 0.7227831 0.5062091 0.3801693 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= 312 RedAO= T EigKep= 2.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.655662282299 -688.655662282 1 6.864503873081e+02 -2.795847907093e+03 8.309801246042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.52D+01 1.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.40D+00 1.75D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.26D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.94D-05 4.83D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.56D-08 4.16D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.16D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.37D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.055 0.580 75.489 0.951 0.838 70.258 89.370 0.847 87.476 1.167 -0.087 85.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3888.500S Tue Aug 1 12:30:08 2023 -19.29307 -19.27966 -19.27675 -19.27186 -19.26845 -19.26222 -19.26183 -19.25987 -19.25032 -1.20230 -1.17199 -1.16412 -1.16003 -1.15916 -1.15709 -1.14444 -1.14201 -1.13352 -0.70431 -0.69421 -0.69008 -0.68664 -0.68619 -0.68136 -0.67924 -0.67496 -0.67212 -0.66327 -0.58700 -0.56900 -0.56323 -0.54941 -0.53844 -0.52557 -0.51896 -0.51403 -0.49944 -0.47863 -0.46807 -0.46755 -0.46387 -0.46163 -0.45857 -0.45688 -0.44458 -0.12879 -0.10759 -0.09859 -0.07885 -0.06689 -0.06486 -0.04322 -0.03173 -0.01911 -0.01523 -0.01394 -0.00636 0.00152 0.00448 0.01616 0.01728 0.02460 0.03462 0.04099 0.04835 0.05439 0.05922 0.06217 0.06752 0.07192 0.07797 0.07981 0.08529 0.09638 0.09793 0.10329 0.11206 0.11728 0.12253 0.12882 0.13137 0.14113 0.14235 0.14712 0.15673 0.16062 0.16518 0.17114 0.17803 0.18558 0.19667 0.20050 0.21334 0.25262 0.26316 0.27494 0.30410 0.31100 0.33724 0.35718 0.36498 0.36990 0.37637 0.39174 0.39480 0.39653 0.40283 0.42105 0.42368 0.44041 0.45848 0.46685 0.47761 0.48405 0.50128 0.51661 0.52295 0.54001 0.56146 0.77044 0.77592 0.78408 0.78944 0.81283 0.82395 0.83724 0.84112 0.85174 0.86536 0.87446 0.88267 0.89428 0.89943 0.91145 0.91713 0.92323 0.92769 0.93617 0.94647 0.95223 0.95534 0.97442 0.97907 0.99494 0.99921 1.01733 1.06550 1.09836 1.11315 1.11668 1.12153 1.14346 1.15567 1.15888 1.16474 1.17014 1.18764 1.21534 1.22249 1.23349 1.24388 1.25240 1.27020 1.28976 1.30440 1.32976 1.34063 1.34131 1.36368 1.37238 1.38921 1.39985 1.40147 1.41741 1.43951 1.45598 1.47418 1.49420 1.50189 1.52537 1.53664 1.54192 1.55885 1.56236 1.58380 1.61714 1.64670 1.66225 1.67273 1.71423 1.74647 1.75103 1.84141 1.84491 1.88191 1.89812 1.90799 1.91170 1.94305 1.95058 2.04544 2.06811 2.09925 2.09969 2.12733 2.13558 2.19165 2.20157 2.20920 2.21963 2.23599 2.24781 2.25772 2.28862 2.33416 2.36952 2.40075 2.40941 2.42302 2.43323 2.50049 2.52006 2.53026 2.58981 2.59618 2.61623 2.63039 2.64895 2.67079 2.72110 2.78079 2.92856 2.94088 2.94563 2.95988 2.97660 2.99298 2.99631 2.99697 2.99931 3.01151 3.01930 3.02317 3.03394 3.05366 3.08476 3.10933 3.14401 3.14666 3.15841 3.16740 3.17537 3.18310 3.19281 3.20554 3.22581 3.24150 3.41497 3.54689 3.55043 3.55673 3.57024 3.58232 3.58866 3.60421 3.61407 3.70729 3.71928 3.72717 3.73699 3.77440 3.78210 3.79491 3.79677 3.81155 3.82647 4.79214 4.80118 4.84035 4.84484 4.85469 4.87771 4.88484 4.92624 5.01786 5.19964 5.22815 5.23603 5.26292 5.27143 5.29107 5.33473 5.36617 5.48001 5.48270 5.50819 5.52062 5.52867 5.53821 5.55472 5.56333 5.59790 5.73451 49.71391 49.72348 49.74037 49.75428 49.77317 49.78087 49.78381 49.79550 49.83849 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 28 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 H -0.689902 0.322687 0.376634 0.467325 0.373972 0.313547 -0.773129 0.301580 -0.571418 0.397012 0.496627 0.308568 -0.652598 0.313372 -0.558191 0.437144 -0.626518 0.309927 -0.644642 0.336616 0.332183 -0.624593 0.308637 0.303976 -0.837722 0.526764 0.368430 0.383710 1.00000 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 0.009419 0.025079 0.134162 0.034745 0.729989 -0.003044 0.024157 -0.011980 0.057472 1.00000 1.15766158e+00 1.32133292e+00 -9.09408586e-01 8.10549183e+01 5.79827041e-01 7.54894972e+01 9.50660028e-01 8.37779041e-01 7.02578268e+01 -4.1058 -1.0564 -0.0008 0.0000 0.0005 1.4628 19.4436 25.2297 35.9338 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4383 25.2295 35.9334 43.9631 55.7324 65.7303 67.6668 82.3639 92.7666 98.5255 103.7643 108.1224 131.0029 157.4714 183.0316 193.7311 204.3830 212.2643 218.3916 233.3067 245.3946 255.4161 272.9185 297.5647 304.0769 310.9099 319.7433 323.3597 346.5695 418.4273 441.9683 461.1078 480.9260 499.6180 513.5282 579.2116 614.5503 655.1020 706.2846 730.7402 752.9435 794.8905 864.0380 888.6478 916.7584 943.1567 1003.9718 1021.3701 1379.2575 1512.0904 1616.8750 1636.5238 1638.1059 1641.2763 1648.5109 1663.4458 1679.3166 1739.4001 1774.8418 1841.0360 2973.5301 3318.4275 3363.0451 3412.6433 3426.7227 3502.2565 3545.7087 3569.1316 3647.3917 3671.8667 3813.8799 3814.0570 3844.2210 3861.4512 3874.5395 3889.1258 3909.6152 3909.9884 5.1268 5.0523 4.6527 4.9680 4.5196 4.7873 4.2449 1.1408 5.6486 5.3931 5.6303 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-0.000000533 0.000002679 -0.000009197 0.000000497 -0.000000850 0.000008057 0.000001884 0.000004509 0.000008346 -0.000000851 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.4401;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.44;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF177 gas 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 589.7852797900 28 28 28 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) -0.0235468920 0.000000 0.963461 0.000000 0.984964 1.565889 0.000000 3.651371 4.595613 3.323510 0.000000 1.828415 2.445105 2.327721 3.181584 0.000000 7.610350 8.206289 6.755413 5.483897 7.517433 0.000000 4.567950 5.180433 3.876800 3.079928 4.209954 3.387270 0.000000 4.846631 5.342780 4.232655 3.826995 4.350930 3.750825 0.964703 0.000000 3.595577 4.513955 3.190690 1.316772 3.738079 5.840526 3.820783 4.660563 0.000000 3.265769 4.170491 3.097901 1.901227 3.514524 6.810889 4.589529 5.353081 0.989708 0.000000 5.449058 6.078138 4.701400 3.547992 5.144471 2.425496 0.986953 1.559799 4.200528 5.078599 0.000000 3.215027 4.051269 2.593913 1.827220 3.713212 5.487953 3.453102 4.284549 0.979875 1.567890 3.864675 0.000000 2.771889 3.409074 3.123790 3.039354 0.979183 7.340294 4.042006 4.129348 3.895024 3.793785 4.940021 4.027592 0.000000 3.351627 3.894886 3.885949 3.724008 1.574216 8.217018 4.950666 4.998242 4.554978 4.316824 5.826055 4.803869 0.962656 0.000000 3.961718 4.852837 3.706934 1.119440 3.020270 5.366814 2.696687 3.258090 2.431846 2.932664 3.236626 2.795394 2.572478 3.250044 0.000000 3.411988 4.256238 3.373548 1.720294 2.141777 6.142649 3.118500 3.468527 2.885241 3.103116 3.853054 3.181144 1.574125 2.250268 1.011442 0.000000 7.038255 7.690211 6.244236 4.703603 6.780322 0.963101 2.697600 3.120839 5.206683 6.173530 1.711586 4.952098 6.529946 7.377947 4.493180 5.281998 0.000000 7.655434 8.364715 6.915563 4.962203 7.241883 1.545519 3.336029 3.744064 5.540214 6.511211 2.400363 5.441905 6.888783 7.673231 4.688686 5.538919 0.963458 0.000000 2.810160 3.548369 3.134050 3.228527 3.233849 8.336123 5.753018 6.358520 2.658507 1.705250 6.412548 2.958653 3.740783 3.994226 3.995945 3.734895 7.689201 8.073058 0.000000 1.938474 2.597873 2.416606 3.460520 2.688546 8.321241 5.545528 6.053013 3.018910 2.221151 6.295998 3.047814 3.398030 3.708347 4.105502 3.696895 7.700131 8.174596 0.972432 0.000000 3.503199 4.094665 3.892416 4.120240 4.055631 9.180646 6.692288 7.309018 3.428842 2.444583 7.330210 3.733534 4.588505 4.728666 4.917551 4.661639 8.559445 8.932881 0.961967 1.569521 0.000000 4.829177 4.959202 3.930369 5.544620 6.155467 5.785479 4.869655 5.356197 4.924666 5.295537 5.069925 3.959053 6.760364 7.646763 6.145549 6.391897 5.850372 6.715926 6.020610 5.626557 6.545939 0.000000 5.223394 5.182804 4.380956 6.355721 6.622245 6.358634 5.452196 5.807579 5.793780 6.113521 5.684982 4.818704 7.273708 8.147530 6.888410 7.054463 6.485001 7.390264 6.690670 6.198424 7.188903 0.963125 0.000000 5.490159 5.673137 4.614561 5.915351 6.840562 6.011652 5.484644 6.061794 5.139865 5.510196 5.572612 4.228587 7.435637 8.309343 6.622862 6.957062 6.147095 6.961941 6.303354 6.022139 6.744807 0.963284 1.542559 0.000000 2.753608 3.292813 1.787899 3.020206 3.609405 5.167634 2.865154 3.458299 2.767554 3.184776 3.439266 1.859540 4.093259 5.001250 3.511973 3.657886 4.774625 5.515406 4.024063 3.643393 4.812484 2.741291 3.421734 3.377486 0.000000 3.386437 3.740382 2.415951 3.897536 4.490480 5.233573 3.462438 4.017161 3.458767 3.863128 3.877814 2.484331 5.035044 5.935054 4.442337 4.635581 5.015463 5.827489 4.662299 4.264212 5.347847 1.760753 2.469049 2.442479 0.980895 0.000000 3.293877 3.841199 2.386495 2.958350 3.727517 4.390064 1.934205 2.521299 3.068861 3.669441 2.524545 2.296827 4.015596 4.970665 3.186088 3.423203 3.955677 4.721986 4.663339 4.322356 5.523288 3.181623 3.812214 3.854424 0.974897 1.576634 0.000000 4.124609 4.936125 3.690036 1.700158 3.337124 4.537382 1.726846 2.305354 2.845184 3.512272 2.291773 2.912691 2.953700 3.760602 0.991336 1.608308 3.674461 3.974504 4.656581 4.633879 5.602740 5.703889 6.406125 6.234647 3.178921 4.050235 2.608863 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2383,.7889,-1.2149;-2.5463,1.3427,-1.9407;-1.3241,1.0834,-.9968;-.3553,-1.271,1.1395;-2.205,-1.0256,-1.4375;5.048,-.595,.4913;1.9651,-.9642,-.8624;2.1278,-1.24,-1.7724;-.6195,-.1897,1.8428;-1.5964,-.0353,1.8792;2.8333,-1.0285,-.3975;-.2578,.546,1.306;-1.9188,-1.9599,-1.3742;-2.6943,-2.5214,-1.4747;-.101,-2.1073,.4401;-.8437,-2.1697,-.2437;4.2996,-1.2007,.4683;4.5543,-1.9746,.9826;-3.1999,.2389,1.3677;-3.1868,.6005,.4651;-3.9531,.6127,1.8348;1.3773,3.8237,-.1963;1.4606,4.4644,-.9106;1.5618,4.3009,.62;.3063,1.3023,-.2964;.6935,2.2034,-.2814;.9983,.6921,-.6113;.7185,-1.8401,-.0495; 0.7227831 0.5062091 0.3801693 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= 312 RedAO= T EigKep= 2.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.655662282260 -688.655662282 1 6.864503935064e+02 -2.795847908857e+03 8.309801201706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT50.500S Tue Aug 1 12:30:14 2023 -19.29307 -19.27966 -19.27675 -19.27186 -19.26845 -19.26222 -19.26183 -19.25987 -19.25032 -1.20230 -1.17199 -1.16412 -1.16003 -1.15916 -1.15709 -1.14444 -1.14201 -1.13352 -0.70431 -0.69421 -0.69008 -0.68664 -0.68619 -0.68136 -0.67924 -0.67496 -0.67212 -0.66327 -0.58700 -0.56900 -0.56323 -0.54941 -0.53844 -0.52557 -0.51896 -0.51403 -0.49944 -0.47863 -0.46807 -0.46755 -0.46387 -0.46163 -0.45857 -0.45688 -0.44458 -0.12879 -0.10759 -0.09859 -0.07885 -0.06689 -0.06486 -0.04322 -0.03173 -0.01911 -0.01523 -0.01394 -0.00636 0.00152 0.00448 0.01616 0.01728 0.02460 0.03462 0.04099 0.04835 0.05439 0.05922 0.06217 0.06752 0.07192 0.07797 0.07981 0.08529 0.09638 0.09793 0.10329 0.11206 0.11728 0.12253 0.12882 0.13137 0.14113 0.14235 0.14712 0.15673 0.16062 0.16518 0.17114 0.17803 0.18558 0.19667 0.20050 0.21334 0.25262 0.26316 0.27494 0.30410 0.31100 0.33724 0.35718 0.36498 0.36990 0.37637 0.39174 0.39480 0.39653 0.40283 0.42105 0.42368 0.44041 0.45848 0.46685 0.47761 0.48405 0.50128 0.51661 0.52295 0.54001 0.56146 0.77044 0.77592 0.78408 0.78944 0.81283 0.82395 0.83724 0.84112 0.85174 0.86536 0.87446 0.88267 0.89428 0.89943 0.91145 0.91713 0.92323 0.92769 0.93617 0.94647 0.95223 0.95534 0.97442 0.97907 0.99494 0.99921 1.01733 1.06550 1.09836 1.11315 1.11668 1.12153 1.14346 1.15567 1.15888 1.16474 1.17014 1.18764 1.21534 1.22249 1.23349 1.24388 1.25240 1.27020 1.28976 1.30440 1.32976 1.34063 1.34131 1.36368 1.37238 1.38921 1.39985 1.40147 1.41741 1.43951 1.45598 1.47418 1.49420 1.50189 1.52537 1.53664 1.54192 1.55885 1.56236 1.58380 1.61714 1.64670 1.66225 1.67273 1.71423 1.74647 1.75103 1.84141 1.84491 1.88191 1.89812 1.90799 1.91170 1.94305 1.95058 2.04544 2.06811 2.09925 2.09969 2.12733 2.13558 2.19165 2.20157 2.20920 2.21963 2.23599 2.24781 2.25772 2.28862 2.33416 2.36952 2.40075 2.40941 2.42302 2.43323 2.50049 2.52006 2.53026 2.58981 2.59618 2.61623 2.63039 2.64895 2.67079 2.72110 2.78079 2.92856 2.94088 2.94563 2.95988 2.97660 2.99298 2.99631 2.99697 2.99931 3.01151 3.01930 3.02317 3.03394 3.05366 3.08476 3.10933 3.14401 3.14666 3.15841 3.16740 3.17537 3.18310 3.19281 3.20554 3.22581 3.24150 3.41497 3.54689 3.55043 3.55673 3.57024 3.58232 3.58866 3.60421 3.61407 3.70729 3.71928 3.72717 3.73699 3.77440 3.78210 3.79491 3.79677 3.81155 3.82647 4.79214 4.80118 4.84035 4.84484 4.85469 4.87771 4.88484 4.92624 5.01786 5.19964 5.22815 5.23603 5.26292 5.27143 5.29107 5.33473 5.36617 5.48001 5.48270 5.50819 5.52062 5.52867 5.53821 5.55472 5.56333 5.59790 5.73451 49.71391 49.72348 49.74037 49.75428 49.77317 49.78087 49.78381 49.79550 49.83849 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 28 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 H -0.689902 0.322687 0.376634 0.467325 0.373971 0.313547 -0.773129 0.301580 -0.571418 0.397012 0.496627 0.308568 -0.652598 0.313372 -0.558191 0.437144 -0.626518 0.309927 -0.644642 0.336616 0.332183 -0.624593 0.308637 0.303976 -0.837722 0.526764 0.368430 0.383710 1.00000 2.9425 3.3585 -2.3115 5.0280 2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982 25.0212 1.5312 -26.5524 -2.2810 4.8060 0.3982 94.9594 119.0268 -18.0861 43.5687 -25.8295 25.1103 -9.3382 13.9875 -14.0940 -14.9073 -538.0733 -461.3205 -434.9194 -216.3909 125.4063 222.9351 -18.1553 -16.0850 -7.9167 -270.3893 -232.1824 -197.5602 -7.9217 54.0664 -28.8722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF177 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6556623 RMSD=2.953e-09 Dipole=-0.8740489,-0.1722425,-1.7662101 Quadrupole=-0.8096618,-10.5893995,11.3990613,-12.0059212,-10.8918519,-0.3519638 PG=C01 [X(H19O9)] 0 -2.2799463748 0.078973157 1.36713836 0 -3.2263028972 -0.0693106643 1.263806493 0 -1.9089118946 0.2071958442 0.4637852192 0 1.3579117702 0.1932322823 1.0748366768 0 -1.2714464167 -1.190208011 2.2128384654 0 2.9890237921 -1.1684949077 -3.9806844475 0 0.95627056 -1.6972236547 -1.3232500203 0 0.6264297838 -2.5960773956 -1.4412264855 0 1.0069512287 1.4428269199 0.8529617859 0 0.4879682784 1.7937276301 1.6191515641 0 1.6869094267 -1.5856467919 -1.9773094883 0 0.3719875776 1.3902673928 0.1085067934 0 -0.5167867321 -1.7712964304 2.4400500842 0 -0.5831349184 -2.0029894446 3.3720490746 0 1.5536184698 -0.9035661803 1.1838212085 0 0.82076828 -1.2880263455 1.7653159586 0 3.0118006425 -1.3740207237 -3.0400445638 0 3.9374712634 -1.5069665304 -2.8082873981 0 -0.738723815 1.9460999309 2.7938368186 0 -1.5305908386 1.4716185057 2.4881593816 0 -1.0200937401 2.7050814823 3.3136042508 0 -1.882770658 1.8297691228 -3.1159316639 0 -2.6977500309 1.6502698903 -3.5967627358 0 -1.5798987604 2.6963283333 -3.4079252573 0 -0.8585347465 0.4891433085 -0.9552976204 0 -1.2357287484 0.9513558168 -1.7339117128 0 -0.3609863286 -0.2813946971 -1.2856621807 0 1.4501816538 -1.3097255095 0.2854437398 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.44;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF177 gas 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 589.7852797900 28 28 28 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) -0.0235468920 0.000000 0.963461 0.000000 0.984964 1.565889 0.000000 3.651371 4.595613 3.323510 0.000000 1.828415 2.445105 2.327721 3.181584 0.000000 7.610350 8.206289 6.755413 5.483897 7.517433 0.000000 4.567950 5.180433 3.876800 3.079928 4.209954 3.387270 0.000000 4.846631 5.342780 4.232655 3.826995 4.350930 3.750825 0.964703 0.000000 3.595577 4.513955 3.190690 1.316772 3.738079 5.840526 3.820783 4.660563 0.000000 3.265769 4.170491 3.097901 1.901227 3.514524 6.810889 4.589529 5.353081 0.989708 0.000000 5.449058 6.078138 4.701400 3.547992 5.144471 2.425496 0.986953 1.559799 4.200528 5.078599 0.000000 3.215027 4.051269 2.593913 1.827220 3.713212 5.487953 3.453102 4.284549 0.979875 1.567890 3.864675 0.000000 2.771889 3.409074 3.123790 3.039354 0.979183 7.340294 4.042006 4.129348 3.895024 3.793785 4.940021 4.027592 0.000000 3.351627 3.894886 3.885949 3.724008 1.574216 8.217018 4.950666 4.998242 4.554978 4.316824 5.826055 4.803869 0.962656 0.000000 3.961718 4.852837 3.706934 1.119440 3.020270 5.366814 2.696687 3.258090 2.431846 2.932664 3.236626 2.795394 2.572478 3.250044 0.000000 3.411988 4.256238 3.373548 1.720294 2.141777 6.142649 3.118500 3.468527 2.885241 3.103116 3.853054 3.181144 1.574125 2.250268 1.011442 0.000000 7.038255 7.690211 6.244236 4.703603 6.780322 0.963101 2.697600 3.120839 5.206683 6.173530 1.711586 4.952098 6.529946 7.377947 4.493180 5.281998 0.000000 7.655434 8.364715 6.915563 4.962203 7.241883 1.545519 3.336029 3.744064 5.540214 6.511211 2.400363 5.441905 6.888783 7.673231 4.688686 5.538919 0.963458 0.000000 2.810160 3.548369 3.134050 3.228527 3.233849 8.336123 5.753018 6.358520 2.658507 1.705250 6.412548 2.958653 3.740783 3.994226 3.995945 3.734895 7.689201 8.073058 0.000000 1.938474 2.597873 2.416606 3.460520 2.688546 8.321241 5.545528 6.053013 3.018910 2.221151 6.295998 3.047814 3.398030 3.708347 4.105502 3.696895 7.700131 8.174596 0.972432 0.000000 3.503199 4.094665 3.892416 4.120240 4.055631 9.180646 6.692288 7.309018 3.428842 2.444583 7.330210 3.733534 4.588505 4.728666 4.917551 4.661639 8.559445 8.932881 0.961967 1.569521 0.000000 4.829177 4.959202 3.930369 5.544620 6.155467 5.785479 4.869655 5.356197 4.924666 5.295537 5.069925 3.959053 6.760364 7.646763 6.145549 6.391897 5.850372 6.715926 6.020610 5.626557 6.545939 0.000000 5.223394 5.182804 4.380956 6.355721 6.622245 6.358634 5.452196 5.807579 5.793780 6.113521 5.684982 4.818704 7.273708 8.147530 6.888410 7.054463 6.485001 7.390264 6.690670 6.198424 7.188903 0.963125 0.000000 5.490159 5.673137 4.614561 5.915351 6.840562 6.011652 5.484644 6.061794 5.139865 5.510196 5.572612 4.228587 7.435637 8.309343 6.622862 6.957062 6.147095 6.961941 6.303354 6.022139 6.744807 0.963284 1.542559 0.000000 2.753608 3.292813 1.787899 3.020206 3.609405 5.167634 2.865154 3.458299 2.767554 3.184776 3.439266 1.859540 4.093259 5.001250 3.511973 3.657886 4.774625 5.515406 4.024063 3.643393 4.812484 2.741291 3.421734 3.377486 0.000000 3.386437 3.740382 2.415951 3.897536 4.490480 5.233573 3.462438 4.017161 3.458767 3.863128 3.877814 2.484331 5.035044 5.935054 4.442337 4.635581 5.015463 5.827489 4.662299 4.264212 5.347847 1.760753 2.469049 2.442479 0.980895 0.000000 3.293877 3.841199 2.386495 2.958350 3.727517 4.390064 1.934205 2.521299 3.068861 3.669441 2.524545 2.296827 4.015596 4.970665 3.186088 3.423203 3.955677 4.721986 4.663339 4.322356 5.523288 3.181623 3.812214 3.854424 0.974897 1.576634 0.000000 4.124609 4.936125 3.690036 1.700158 3.337124 4.537382 1.726846 2.305354 2.845184 3.512272 2.291773 2.912691 2.953700 3.760602 0.991336 1.608308 3.674461 3.974504 4.656581 4.633879 5.602740 5.703889 6.406125 6.234647 3.178921 4.050235 2.608863 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2383,.7889,-1.2149;-2.5463,1.3427,-1.9407;-1.3241,1.0834,-.9968;-.3553,-1.271,1.1395;-2.205,-1.0256,-1.4375;5.048,-.595,.4913;1.9651,-.9642,-.8624;2.1278,-1.24,-1.7724;-.6195,-.1897,1.8428;-1.5964,-.0353,1.8792;2.8333,-1.0285,-.3975;-.2578,.546,1.306;-1.9188,-1.9599,-1.3742;-2.6943,-2.5214,-1.4747;-.101,-2.1073,.4401;-.8437,-2.1697,-.2437;4.2996,-1.2007,.4683;4.5543,-1.9746,.9826;-3.1999,.2389,1.3677;-3.1868,.6005,.4651;-3.9531,.6127,1.8348;1.3773,3.8237,-.1963;1.4606,4.4644,-.9106;1.5618,4.3009,.62;.3063,1.3023,-.2964;.6935,2.2034,-.2814;.9983,.6921,-.6113;.7185,-1.8401,-.0495; 0.7227831 0.5062091 0.3801693 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= 312 RedAO= T EigKep= 2.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.655662282261 -688.655662282 1 6.864503935064e+02 -2.795847908857e+03 8.309801201706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1545.300S Tue Aug 1 12:33:54 2023 -19.29307 -19.27966 -19.27675 -19.27186 -19.26845 -19.26222 -19.26183 -19.25987 -19.25032 -1.20230 -1.17199 -1.16412 -1.16003 -1.15916 -1.15709 -1.14444 -1.14201 -1.13352 -0.70431 -0.69421 -0.69008 -0.68664 -0.68619 -0.68136 -0.67924 -0.67496 -0.67212 -0.66327 -0.58700 -0.56900 -0.56323 -0.54941 -0.53844 -0.52557 -0.51896 -0.51403 -0.49944 -0.47863 -0.46807 -0.46755 -0.46387 -0.46163 -0.45857 -0.45688 -0.44458 -0.12879 -0.10759 -0.09859 -0.07885 -0.06689 -0.06486 -0.04322 -0.03173 -0.01911 -0.01523 -0.01394 -0.00636 0.00152 0.00448 0.01616 0.01728 0.02460 0.03462 0.04099 0.04835 0.05439 0.05922 0.06217 0.06752 0.07192 0.07797 0.07981 0.08529 0.09638 0.09793 0.10329 0.11206 0.11728 0.12253 0.12882 0.13137 0.14113 0.14235 0.14712 0.15673 0.16062 0.16518 0.17114 0.17803 0.18558 0.19667 0.20050 0.21334 0.25262 0.26316 0.27494 0.30410 0.31100 0.33724 0.35718 0.36498 0.36990 0.37637 0.39174 0.39480 0.39653 0.40283 0.42105 0.42368 0.44041 0.45848 0.46685 0.47761 0.48405 0.50128 0.51661 0.52295 0.54001 0.56146 0.77044 0.77592 0.78408 0.78944 0.81283 0.82395 0.83724 0.84112 0.85174 0.86536 0.87446 0.88267 0.89428 0.89943 0.91145 0.91713 0.92323 0.92769 0.93617 0.94647 0.95223 0.95534 0.97442 0.97907 0.99494 0.99921 1.01733 1.06550 1.09836 1.11315 1.11668 1.12153 1.14346 1.15567 1.15888 1.16474 1.17014 1.18764 1.21534 1.22249 1.23349 1.24388 1.25240 1.27020 1.28976 1.30440 1.32976 1.34063 1.34131 1.36368 1.37238 1.38921 1.39985 1.40147 1.41741 1.43951 1.45598 1.47418 1.49420 1.50189 1.52537 1.53664 1.54192 1.55885 1.56236 1.58380 1.61714 1.64670 1.66225 1.67273 1.71423 1.74647 1.75103 1.84141 1.84491 1.88191 1.89812 1.90799 1.91170 1.94305 1.95058 2.04544 2.06811 2.09925 2.09969 2.12733 2.13558 2.19165 2.20157 2.20920 2.21963 2.23599 2.24781 2.25772 2.28862 2.33416 2.36952 2.40075 2.40941 2.42302 2.43323 2.50049 2.52006 2.53026 2.58981 2.59618 2.61623 2.63039 2.64895 2.67079 2.72110 2.78079 2.92856 2.94088 2.94563 2.95988 2.97660 2.99298 2.99631 2.99697 2.99931 3.01151 3.01930 3.02317 3.03394 3.05366 3.08476 3.10933 3.14401 3.14666 3.15841 3.16740 3.17537 3.18310 3.19281 3.20554 3.22581 3.24150 3.41497 3.54689 3.55043 3.55673 3.57024 3.58232 3.58866 3.60421 3.61407 3.70729 3.71928 3.72717 3.73699 3.77440 3.78210 3.79491 3.79677 3.81155 3.82647 4.79214 4.80118 4.84035 4.84484 4.85469 4.87771 4.88484 4.92624 5.01786 5.19964 5.22815 5.23603 5.26292 5.27143 5.29107 5.33473 5.36617 5.48001 5.48270 5.50819 5.52062 5.52867 5.53821 5.55472 5.56333 5.59790 5.73451 49.71391 49.72348 49.74037 49.75428 49.77317 49.78087 49.78381 49.79550 49.83849 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 28 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 H -0.689902 0.322687 0.376634 0.467325 0.373971 0.313547 -0.773129 0.301580 -0.571418 0.397012 0.496627 0.308568 -0.652598 0.313372 -0.558191 0.437144 -0.626518 0.309927 -0.644642 0.336616 0.332183 -0.624593 0.308637 0.303976 -0.837722 0.526764 0.368430 0.383710 1.00000 2.9425 3.3585 -2.3115 5.0280 2.4105 -21.0795 -49.1631 -2.2810 4.8060 0.3982 25.0212 1.5312 -26.5524 -2.2810 4.8060 0.3982 94.9594 119.0268 -18.0861 43.5687 -25.8295 25.1103 -9.3382 13.9875 -14.0940 -14.9073 -538.0733 -461.3205 -434.9194 -216.3909 125.4063 222.9351 -18.1553 -16.0850 -7.9167 -270.3893 -232.1824 -197.5602 -7.9217 54.0664 -28.8722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF177 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6556623 RMSD=2.953e-09 Dipole=-0.8740489,-0.1722425,-1.7662101 Quadrupole=-0.8096618,-10.5893995,11.3990613,-12.0059212,-10.8918519,-0.3519638 PG=C01 [X(H19O9)] 0 -2.2799463748 0.078973157 1.36713836 0 -3.2263028972 -0.0693106643 1.263806493 0 -1.9089118946 0.2071958442 0.4637852192 0 1.3579117702 0.1932322823 1.0748366768 0 -1.2714464167 -1.190208011 2.2128384654 0 2.9890237921 -1.1684949077 -3.9806844475 0 0.95627056 -1.6972236547 -1.3232500203 0 0.6264297838 -2.5960773956 -1.4412264855 0 1.0069512287 1.4428269199 0.8529617859 0 0.4879682784 1.7937276301 1.6191515641 0 1.6869094267 -1.5856467919 -1.9773094883 0 0.3719875776 1.3902673928 0.1085067934 0 -0.5167867321 -1.7712964304 2.4400500842 0 -0.5831349184 -2.0029894446 3.3720490746 0 1.5536184698 -0.9035661803 1.1838212085 0 0.82076828 -1.2880263455 1.7653159586 0 3.0118006425 -1.3740207237 -3.0400445638 0 3.9374712634 -1.5069665304 -2.8082873981 0 -0.738723815 1.9460999309 2.7938368186 0 -1.5305908386 1.4716185057 2.4881593816 0 -1.0200937401 2.7050814823 3.3136042508 0 -1.882770658 1.8297691228 -3.1159316639 0 -2.6977500309 1.6502698903 -3.5967627358 0 -1.5798987604 2.6963283333 -3.4079252573 0 -0.8585347465 0.4891433085 -0.9552976204 0 -1.2357287484 0.9513558168 -1.7339117128 0 -0.3609863286 -0.2813946971 -1.2856621807 0 1.4501816538 -1.3097255095 0.2854437398 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2799,.079,1.3671;-3.2263,-.0693,1.2638;-1.9089,.2072,.4638;1.3579,.1932,1.0748;-1.2714,-1.1902,2.2128;2.989,-1.1685,-3.9807;.9563,-1.6972,-1.3233;.6264,-2.5961,-1.4412;1.007,1.4428,.853;.488,1.7937,1.6192;1.6869,-1.5856,-1.9773;.372,1.3903,.1085;-.5168,-1.7713,2.44;-.5831,-2.003,3.372;1.5536,-.9036,1.1838;.8208,-1.288,1.7653;3.0118,-1.374,-3.04;3.9375,-1.507,-2.8083;-.7387,1.9461,2.7938;-1.5306,1.4716,2.4882;-1.0201,2.7051,3.3136;-1.8828,1.8298,-3.1159;-2.6978,1.6503,-3.5968;-1.5799,2.6963,-3.4079;-.8585,.4891,-.9553;-1.2357,.9514,-1.7339;-.361,-.2814,-1.2857;1.4502,-1.3097,.2854; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF177 gas 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 589.7852797900 28 28 28 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) -0.0235468920 0.000000 0.963461 0.000000 0.984964 1.565889 0.000000 3.651371 4.595613 3.323510 0.000000 1.828415 2.445105 2.327721 3.181584 0.000000 7.610350 8.206289 6.755413 5.483897 7.517433 0.000000 4.567950 5.180433 3.876800 3.079928 4.209954 3.387270 0.000000 4.846631 5.342780 4.232655 3.826995 4.350930 3.750825 0.964703 0.000000 3.595577 4.513955 3.190690 1.316772 3.738079 5.840526 3.820783 4.660563 0.000000 3.265769 4.170491 3.097901 1.901227 3.514524 6.810889 4.589529 5.353081 0.989708 0.000000 5.449058 6.078138 4.701400 3.547992 5.144471 2.425496 0.986953 1.559799 4.200528 5.078599 0.000000 3.215027 4.051269 2.593913 1.827220 3.713212 5.487953 3.453102 4.284549 0.979875 1.567890 3.864675 0.000000 2.771889 3.409074 3.123790 3.039354 0.979183 7.340294 4.042006 4.129348 3.895024 3.793785 4.940021 4.027592 0.000000 3.351627 3.894886 3.885949 3.724008 1.574216 8.217018 4.950666 4.998242 4.554978 4.316824 5.826055 4.803869 0.962656 0.000000 3.961718 4.852837 3.706934 1.119440 3.020270 5.366814 2.696687 3.258090 2.431846 2.932664 3.236626 2.795394 2.572478 3.250044 0.000000 3.411988 4.256238 3.373548 1.720294 2.141777 6.142649 3.118500 3.468527 2.885241 3.103116 3.853054 3.181144 1.574125 2.250268 1.011442 0.000000 7.038255 7.690211 6.244236 4.703603 6.780322 0.963101 2.697600 3.120839 5.206683 6.173530 1.711586 4.952098 6.529946 7.377947 4.493180 5.281998 0.000000 7.655434 8.364715 6.915563 4.962203 7.241883 1.545519 3.336029 3.744064 5.540214 6.511211 2.400363 5.441905 6.888783 7.673231 4.688686 5.538919 0.963458 0.000000 2.810160 3.548369 3.134050 3.228527 3.233849 8.336123 5.753018 6.358520 2.658507 1.705250 6.412548 2.958653 3.740783 3.994226 3.995945 3.734895 7.689201 8.073058 0.000000 1.938474 2.597873 2.416606 3.460520 2.688546 8.321241 5.545528 6.053013 3.018910 2.221151 6.295998 3.047814 3.398030 3.708347 4.105502 3.696895 7.700131 8.174596 0.972432 0.000000 3.503199 4.094665 3.892416 4.120240 4.055631 9.180646 6.692288 7.309018 3.428842 2.444583 7.330210 3.733534 4.588505 4.728666 4.917551 4.661639 8.559445 8.932881 0.961967 1.569521 0.000000 4.829177 4.959202 3.930369 5.544620 6.155467 5.785479 4.869655 5.356197 4.924666 5.295537 5.069925 3.959053 6.760364 7.646763 6.145549 6.391897 5.850372 6.715926 6.020610 5.626557 6.545939 0.000000 5.223394 5.182804 4.380956 6.355721 6.622245 6.358634 5.452196 5.807579 5.793780 6.113521 5.684982 4.818704 7.273708 8.147530 6.888410 7.054463 6.485001 7.390264 6.690670 6.198424 7.188903 0.963125 0.000000 5.490159 5.673137 4.614561 5.915351 6.840562 6.011652 5.484644 6.061794 5.139865 5.510196 5.572612 4.228587 7.435637 8.309343 6.622862 6.957062 6.147095 6.961941 6.303354 6.022139 6.744807 0.963284 1.542559 0.000000 2.753608 3.292813 1.787899 3.020206 3.609405 5.167634 2.865154 3.458299 2.767554 3.184776 3.439266 1.859540 4.093259 5.001250 3.511973 3.657886 4.774625 5.515406 4.024063 3.643393 4.812484 2.741291 3.421734 3.377486 0.000000 3.386437 3.740382 2.415951 3.897536 4.490480 5.233573 3.462438 4.017161 3.458767 3.863128 3.877814 2.484331 5.035044 5.935054 4.442337 4.635581 5.015463 5.827489 4.662299 4.264212 5.347847 1.760753 2.469049 2.442479 0.980895 0.000000 3.293877 3.841199 2.386495 2.958350 3.727517 4.390064 1.934205 2.521299 3.068861 3.669441 2.524545 2.296827 4.015596 4.970665 3.186088 3.423203 3.955677 4.721986 4.663339 4.322356 5.523288 3.181623 3.812214 3.854424 0.974897 1.576634 0.000000 4.124609 4.936125 3.690036 1.700158 3.337124 4.537382 1.726846 2.305354 2.845184 3.512272 2.291773 2.912691 2.953700 3.760602 0.991336 1.608308 3.674461 3.974504 4.656581 4.633879 5.602740 5.703889 6.406125 6.234647 3.178921 4.050235 2.608863 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2383,.7889,-1.2149;-2.5463,1.3427,-1.9407;-1.3241,1.0834,-.9968;-.3553,-1.271,1.1395;-2.205,-1.0256,-1.4375;5.048,-.595,.4913;1.9651,-.9642,-.8624;2.1278,-1.24,-1.7724;-.6195,-.1897,1.8428;-1.5964,-.0353,1.8792;2.8333,-1.0285,-.3975;-.2578,.546,1.306;-1.9188,-1.9599,-1.3742;-2.6943,-2.5214,-1.4747;-.101,-2.1073,.4401;-.8437,-2.1697,-.2437;4.2996,-1.2007,.4683;4.5543,-1.9746,.9826;-3.1999,.2389,1.3677;-3.1868,.6005,.4651;-3.9531,.6127,1.8348;1.3773,3.8237,-.1963;1.4606,4.4644,-.9106;1.5618,4.3009,.62;.3063,1.3023,-.2964;.6935,2.2034,-.2814;.9983,.6921,-.6113;.7185,-1.8401,-.0495; 0.7227831 0.5062091 0.3801693 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= 522 RedAO= T EigKep= 1.20D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663475865664 -688.682415789566 -0.018939923903 -688.682508518161 -0.000092728595 -688.682564366510 -0.000055848350 -688.682576965339 -0.000012598829 -688.682577157681 -0.000000192341 -688.682577212438 -0.000000054758 -688.682577214563 -0.000000002125 -688.682577214583 -0.000000000020 -688.682577215 9 6.863815801038e+02 -2.795864993589e+03 8.310391033723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1155.100S Tue Aug 1 12:36:19 2023 -19.29372 -19.27948 -19.27635 -19.27092 -19.26733 -19.26319 -19.26193 -19.25947 -19.25008 -1.20173 -1.17109 -1.16262 -1.15865 -1.15767 -1.15621 -1.14339 -1.14081 -1.13232 -0.70368 -0.69378 -0.68936 -0.68509 -0.68478 -0.67941 -0.67826 -0.67367 -0.67127 -0.66216 -0.58711 -0.56875 -0.56359 -0.54924 -0.53875 -0.52556 -0.51898 -0.51456 -0.50040 -0.47901 -0.46884 -0.46716 -0.46404 -0.46214 -0.45935 -0.45807 -0.44518 -0.12967 -0.10818 -0.09881 -0.07950 -0.06787 -0.06609 -0.04437 -0.03352 -0.02023 -0.01587 -0.01474 -0.00640 0.00061 0.00326 0.01495 0.01631 0.02332 0.03257 0.03969 0.04710 0.05257 0.05766 0.05942 0.06584 0.06969 0.07558 0.07833 0.08189 0.09256 0.09494 0.10049 0.10835 0.11356 0.11852 0.12426 0.12698 0.13700 0.13898 0.14446 0.15076 0.15765 0.16114 0.16697 0.17374 0.18096 0.19074 0.19486 0.20364 0.23298 0.24963 0.26081 0.28896 0.29772 0.31349 0.33498 0.34872 0.34986 0.35544 0.36264 0.36914 0.37717 0.38272 0.38508 0.39968 0.40107 0.40724 0.42149 0.42738 0.43616 0.44931 0.45792 0.46555 0.47771 0.48855 0.49017 0.50044 0.50322 0.52023 0.53060 0.53826 0.54596 0.55850 0.56465 0.57683 0.58159 0.59762 0.60460 0.61335 0.62398 0.63038 0.64820 0.65254 0.66196 0.66997 0.68084 0.69071 0.69932 0.70931 0.72165 0.72863 0.73851 0.74758 0.75312 0.76021 0.76354 0.77302 0.78437 0.78936 0.80499 0.81135 0.82104 0.82743 0.82947 0.84048 0.85044 0.85220 0.85789 0.86553 0.87268 0.88608 0.88872 0.89026 0.89749 0.91352 0.91632 0.92287 0.93753 0.94966 0.95201 0.96346 0.97360 0.98091 0.98339 0.99419 0.99934 1.01146 1.01556 1.02163 1.03279 1.03653 1.03838 1.04551 1.04727 1.05049 1.06092 1.07736 1.08072 1.09395 1.10158 1.11343 1.13421 1.14792 1.14949 1.15560 1.17472 1.19054 1.20114 1.20732 1.22201 1.23489 1.23984 1.24869 1.25506 1.26406 1.27469 1.27731 1.29990 1.33313 1.33992 1.34732 1.36282 1.36591 1.37794 1.38574 1.39419 1.39989 1.41550 1.42560 1.42951 1.43437 1.43775 1.46987 1.47658 1.48427 1.50094 1.50572 1.53922 1.55854 1.57045 1.60169 1.61386 1.65395 1.66009 1.66646 1.70533 1.74138 1.77511 1.79617 1.81622 1.87336 1.89731 1.92535 1.94851 1.97819 2.04035 2.05749 2.06693 2.08488 2.10855 2.11726 2.13277 2.16544 2.55127 2.55422 2.56393 2.58908 2.60040 2.60445 2.61894 2.63535 2.64695 2.64973 2.68447 2.69509 2.73523 2.74415 2.79061 2.82318 2.85161 2.88420 2.91204 2.91739 2.92633 2.97464 3.00377 3.02183 3.03147 3.07812 3.08292 3.09014 3.09692 3.10441 3.11824 3.13424 3.14127 3.15244 3.16959 3.18334 3.19584 3.20119 3.20721 3.21760 3.23172 3.23498 3.24825 3.26418 3.26672 3.27482 3.29240 3.29835 3.31469 3.31848 3.32553 3.33797 3.34590 3.35531 3.36529 3.37705 3.38201 3.39034 3.40029 3.40965 3.42079 3.44222 3.47278 3.49996 3.55781 3.56350 3.65127 3.65623 3.69490 3.70540 3.76377 3.77210 3.80175 3.81071 3.83759 3.85419 3.87062 3.87426 3.87540 3.88004 3.90558 3.95773 3.96989 3.97966 3.99186 4.01549 4.03070 4.03844 4.05103 4.08326 4.08957 4.10057 4.13339 4.13979 4.15508 4.19857 4.21650 4.23229 4.25351 4.26661 4.29398 4.31306 4.37895 4.44083 4.44360 4.49678 4.50180 4.50908 4.53066 4.59323 4.60348 4.64430 4.65451 4.66304 4.69737 4.69877 4.71808 4.73762 4.75576 4.76560 4.77911 4.84924 4.86577 4.89241 4.93678 4.95796 4.95998 4.97305 4.98803 5.01626 5.03175 5.03679 5.05305 5.06921 5.07319 5.07693 5.08978 5.09606 5.10278 5.11681 5.12158 5.13517 5.13692 5.14959 5.16537 5.17933 5.19806 5.21829 5.22524 5.23394 5.24687 5.27063 5.28946 5.29754 5.30354 5.30967 5.32039 5.32464 5.32767 5.34362 5.34968 5.35670 5.36917 5.37744 5.39759 5.40560 5.41572 5.42293 5.43914 5.44037 5.44158 5.44980 5.46146 5.47814 5.48591 5.49154 5.50185 5.53264 5.54804 5.56148 5.61817 5.62335 5.63588 5.64041 5.66618 5.66969 5.67829 5.67894 5.71035 5.71800 5.72778 5.77536 6.54160 6.70958 6.79269 6.81020 6.82598 6.83442 6.84453 6.85861 6.87611 6.87936 6.88093 6.88806 6.89756 6.91172 6.91587 6.93218 6.95363 6.96762 7.03104 14.18833 14.19453 14.20528 14.21088 14.22859 14.23330 14.23833 14.24327 14.25458 14.26550 14.27009 14.28349 14.28712 14.29376 14.29975 14.30480 14.31552 14.32096 14.32358 14.33453 14.34127 14.34748 14.35602 14.35837 14.36905 14.37697 14.39087 14.51682 14.53130 14.53232 14.53704 14.55121 14.55465 14.57434 14.58276 14.68353 14.82037 14.90269 14.90658 14.91948 14.92476 14.94040 14.95321 14.95392 14.95779 49.83619 49.84237 49.86728 49.87391 49.87562 49.89413 49.89752 49.95225 49.96658 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 28 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 H -0.673393 0.283975 0.413827 0.603306 0.378827 0.254369 -0.746731 0.264586 -0.644869 0.404532 0.495645 0.320861 -0.626782 0.256353 -0.712038 0.501812 -0.505237 0.250973 -0.593719 0.330610 0.266870 -0.507217 0.253710 0.247289 -0.807720 0.488374 0.365810 0.435979 1.00000 2.8833 3.0551 -2.1584 4.7229 1.3203 -21.4003 -48.5331 -2.0178 4.5587 0.2782 24.1913 1.4708 -25.6621 -2.0178 4.5587 0.2782 91.7656 113.0942 -16.7533 42.0910 -25.5532 24.5335 -9.7544 13.0191 -13.8914 -14.3493 -569.9543 -478.8410 -429.7332 -207.7724 118.9203 216.9161 -18.4704 -17.3418 -7.8252 -275.0429 -232.8916 -196.0816 -8.3352 53.7138 -27.7281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF177 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6825772 RMSD=6.322e-09 Dipole=-0.7718888,-0.1925811,-1.6792194 Quadrupole=-0.8371355,-10.3255483,11.1626837,-11.548091,-10.4260103,-0.324198 PG=C01 [X(H19O9)] 0 -2.2799463748 0.078973157 1.36713836 0 -3.2263028972 -0.0693106643 1.263806493 0 -1.9089118946 0.2071958442 0.4637852192 0 1.3579117702 0.1932322823 1.0748366768 0 -1.2714464167 -1.190208011 2.2128384654 0 2.9890237921 -1.1684949077 -3.9806844475 0 0.95627056 -1.6972236547 -1.3232500203 0 0.6264297838 -2.5960773956 -1.4412264855 0 1.0069512287 1.4428269199 0.8529617859 0 0.4879682784 1.7937276301 1.6191515641 0 1.6869094267 -1.5856467919 -1.9773094883 0 0.3719875776 1.3902673928 0.1085067934 0 -0.5167867321 -1.7712964304 2.4400500842 0 -0.5831349184 -2.0029894446 3.3720490746 0 1.5536184698 -0.9035661803 1.1838212085 0 0.82076828 -1.2880263455 1.7653159586 0 3.0118006425 -1.3740207237 -3.0400445638 0 3.9374712634 -1.5069665304 -2.8082873981 0 -0.738723815 1.9460999309 2.7938368186 0 -1.5305908386 1.4716185057 2.4881593816 0 -1.0200937401 2.7050814823 3.3136042508 0 -1.882770658 1.8297691228 -3.1159316639 0 -2.6977500309 1.6502698903 -3.5967627358 0 -1.5798987604 2.6963283333 -3.4079252573 0 -0.8585347465 0.4891433085 -0.9552976204 0 -1.2357287484 0.9513558168 -1.7339117128 0 -0.3609863286 -0.2813946971 -1.2856621807 0 1.4501816538 -1.3097255095 0.2854437398