Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF16 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:-2.3362,-1.2541,-.6535;-2.5665,-.3684,-.2897;-3.159,-1.6999,-.8716;2.2156,1.1173,.5457;1.2187,-1.424,-1.463;-1.1896,-1.9204,.5951;-2.4911,1.1964,.4451;-1.9118,1.109,1.2224;1.3864,1.7795,.7313;.7927,1.3661,1.4084;-3.2748,1.6738,.7287;.8205,1.9086,-.1258;1.8133,-1.7521,-.7709;1.2326,-2.1002,-.0833;3.1465,.1518,.3454;2.7429,-.6291,-.137;-.4547,-1.982,1.237;-.5974,-2.7782,1.7562;-.4229,.5137,2.249;-.3951,.5846,3.2076;-.3773,-.4447,2.0193;-.278,-.5645,-2.3779;-.3661,-.7167,-3.3226;-1.0827,-.9124,-1.949;-.0863,1.9713,-1.2928;-.9917,2.1348,-1.004;-.1155,1.1373,-1.803;3.9863,.3825,-.0601; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228792/Gau-30245.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228792/" 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/ CONF16 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 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9848 0.9609 1.8214 1.8348 1.7304 1.0773 1.3561 0.9696 1.9534 0.9778 0.9733 0.9605 1.904 0.9909 1.0351 1.7061 1.4792 0.965 1.5897 1.0027 0.9607 0.9611 1.7266 0.9617 0.9867 0.9609 0.976 1.8036 0.9643 0.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 6 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 24 25 25 25 3 6 24 6 24 24 7 22 17 8 11 11 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 107.5104 102.8833 104.6574 121.6628 120.7426 97.0119 163.7392 162.3638 161.1354 106.4865 122.6358 107.1216 157.5301 108.8102 110.7802 106.8737 105.1714 113.8427 108.8185 110.439 119.4371 109.6249 107.1726 105.9642 119.9655 97.777 122.4855 102.3776 115.7025 109.7354 107.5979 117.4491 105.6092 101.3538 107.4554 118.1039 105.6991 160.0481 110.2748 113.1839 105.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 13 17 22 9 9 9 13 17 22 4 10 12 16 21 27 4 10 12 16 21 27 15 19 25 15 19 25 15 19 25 15 19 25 1 5 5 7 2 2 1 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.4518 176.8561 168.1346 166.7669 169.1597 183.6712 188.7129 174.2832 177.0591 186.0128 172.1154 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 6 24 2 3 24 2 3 6 1 1 10 10 12 12 22 22 13 13 13 1 1 2 11 7 7 7 4 4 4 12 12 12 4 4 10 10 5 5 14 14 6 6 6 18 18 18 5 23 27 5 5 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 15 15 15 15 13 13 22 22 22 17 17 8 8 19 19 19 19 19 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 19 19 24 24 24 25 25 25 25 25 25 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 14 16 23 24 27 18 21 19 19 10 20 21 8 20 21 8 20 21 26 27 26 27 4 28 4 28 8 10 20 8 10 20 1 1 1 12 26 12 26 12 26 171.8965 42.3428 -58.567 -45.4617 -165.7056 61.376 51.9723 173.131 -53.3574 -42.6772 -166.3272 69.7323 -161.527 -45.2514 83.4893 41.7889 -77.2394 -170.358 -50.6171 59.4215 166.5503 37.3408 39.7076 172.5257 68.4086 -164.2992 -43.8566 -135.8915 91.9741 -31.5147 -20.0525 -152.1868 84.3244 149.6932 33.1134 33.1547 -83.4252 44.2871 -88.9932 -69.7106 157.0091 1.9011 -97.5959 131.6628 -118.3402 142.1627 11.4215 64.3842 -169.4897 -42.5247 -13.6287 -129.935 -145.0886 98.6051 94.781 -21.5253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 631.0635851003 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00271 0.00353 0.00403 0.00501 0.00621 0.00754 0.00797 0.00829 0.00985 0.01064 0.01547 0.01656 0.01946 0.02235 0.02440 0.02723 0.02878 0.03179 0.03352 0.03568 0.03751 0.04249 0.04444 0.04550 0.04768 0.05310 0.05556 0.05747 0.06177 0.06313 0.06541 0.06633 0.06729 0.07137 0.07302 0.07640 0.07893 0.08103 0.08227 0.08752 0.09133 0.09622 0.09883 0.10138 0.10691 0.11351 0.11443 0.11987 0.12454 0.12870 0.13525 0.13800 0.15900 0.16269 0.16404 0.18450 0.19528 0.21965 0.34746 0.38071 0.45079 0.47489 0.47874 0.48884 0.49626 0.49878 0.50884 0.51788 0.53037 0.53375 0.54902 0.55132 0.55232 0.55282 0.55363 0.55378 0.57528 -2.77442252e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.85671 1.82266 3.46599 3.56612 3.42256 1.98797 2.69579 1.83674 3.64751 1.85350 1.84834 1.82257 3.58102 1.87062 1.96729 3.29258 2.79182 1.83320 3.14793 1.87665 1.81796 1.82259 3.34139 1.82354 1.86524 1.82207 1.84608 3.46778 1.83691 1.84926 1.86952 1.81380 1.87069 2.09694 2.07936 1.70731 2.78935 2.80417 2.77870 1.88384 2.14665 1.87373 2.70997 1.90119 1.93046 1.84867 1.83763 2.10683 2.01131 1.88518 2.21648 1.93305 1.87248 1.88485 2.12292 1.71649 2.09851 1.79181 2.03005 1.93940 1.87191 2.10221 1.86518 1.63234 1.87663 2.12276 1.83345 2.71547 1.91354 2.02942 1.84659 2.97517 2.96453 3.12799 2.80366 2.89233 2.88292 3.21593 3.36098 3.00390 3.06334 3.27936 3.00817 2.98316 0.74652 -1.04959 -0.82518 -2.91336 1.09388 0.90563 3.02922 -0.96640 -0.81885 -3.01329 1.22524 -2.69698 -0.74394 1.61702 0.73588 -1.57798 -3.02312 -0.87811 0.98744 3.01962 0.70293 0.84410 -3.09171 1.10893 -2.95483 -0.88018 -2.44710 1.58088 -0.61907 -0.43897 -2.69418 1.38906 2.54482 0.48778 0.51358 -1.54346 0.95200 -1.53197 -1.17389 2.62532 0.00447 -1.74174 2.22507 -2.16113 2.37583 0.05946 1.03570 -2.96776 -0.68371 -0.09991 -2.11635 -2.39109 1.87566 1.77694 -0.23950 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00026 0.00045 0.00004 -0.00007 0.00024 0.00005 0.00036 0.00005 -0.00010 0.00003 0.00081 0.00006 0.00007 -0.00046 0.00027 0.00010 0.00114 -0.00007 0.00007 0.00005 0.00024 0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00003 0.00026 -0.00009 -0.00029 0.00006 0.00002 -0.00003 0.00030 -0.00051 0.00033 -0.00001 -0.00018 0.00006 0.00030 -0.00012 0.00015 0.00023 -0.00001 0.00020 -0.00025 -0.00011 -0.00025 -0.00031 -0.00004 -0.00010 -0.00001 0.00054 0.00024 -0.00009 -0.00052 -0.00045 0.00025 0.00006 0.00014 -0.00014 0.00010 -0.00025 0.00010 -0.00017 -0.00070 0.00010 -0.00005 0.00005 -0.00014 0.00022 -0.00026 -0.00002 0.00039 -0.00025 0.00083 0.00028 -0.00002 0.00013 0.00005 -0.00047 -0.00063 -0.00047 0.00012 -0.00018 -0.00022 0.00021 0.00033 0.00039 0.00069 0.00077 0.00059 -0.00054 0.00028 -0.00085 -0.00103 -0.00081 0.00005 0.00036 0.00045 0.00023 0.00034 -0.00103 -0.00122 0.00067 0.00060 0.00100 0.00013 -0.00019 0.00006 0.00028 -0.00003 0.00022 0.00002 0.00045 -0.00014 0.00029 0.00047 0.00143 0.00062 0.00158 -0.00030 -0.00078 0.00007 -0.00016 -0.00064 0.00021 0.00009 0.00033 0.00016 -0.00047 0.00026 -0.00019 0.00054 -0.00033 0.00039 0.00000 0.00000 0.00019 0.00034 0.00007 -0.00003 0.00006 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1.09371 0.90562 3.02924 -0.96616 -0.81795 -3.01247 1.22564 -2.69728 -0.74381 1.61646 0.73469 -1.57918 -3.02309 -0.87773 0.98788 3.02013 0.70352 0.84301 -3.09291 1.10957 -2.95430 -0.87916 -2.44697 1.58068 -0.61891 -0.43870 -2.69424 1.38936 2.54511 0.48829 0.51363 -1.54319 0.95280 -1.53052 -1.17301 2.62684 0.00401 -1.74253 2.22522 -2.16153 2.37512 0.05968 1.03593 -2.96717 -0.68334 -0.10035 -2.11636 -2.39125 1.87592 1.77674 -0.23927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001595 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.338175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9825 0.9645 1.8341 1.8871 1.8111 1.052 1.4265 0.972 1.9302 0.9808 0.9781 0.9645 1.895 0.9899 1.041 1.7424 1.4774 0.9701 1.6658 0.9931 0.962 0.9645 1.7682 0.965 0.987 0.9642 0.9769 1.8351 0.9721 0.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 6 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 24 25 25 25 3 6 24 6 24 24 7 22 17 8 11 11 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 107.1158 103.9231 107.1825 120.1461 119.1385 97.8216 159.8182 160.667 159.2076 107.936 122.9939 107.3567 155.2698 108.93 110.6071 105.9212 105.2882 120.7124 115.2396 108.0129 126.9952 110.7554 107.2853 107.9938 121.6346 98.3479 120.2359 102.6629 116.3132 111.1196 107.2525 120.4476 106.8669 93.5262 107.5229 121.6251 105.0487 155.5848 109.6378 116.2774 105.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 13 17 22 9 9 9 13 17 4 10 12 16 21 27 4 10 12 16 21 15 19 25 15 19 25 15 19 25 15 19 1 5 5 7 2 2 1 5 5 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.4646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8552 179.2208 160.638 165.7182 165.1792 184.2592 192.5699 172.111 175.5164 187.8933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 6 24 2 3 24 2 3 6 1 1 10 10 12 12 22 22 13 13 13 1 1 2 11 7 7 7 4 4 4 12 12 12 4 4 10 10 5 5 14 14 6 6 6 18 18 18 5 23 27 5 5 23 23 24 1 1 1 1 1 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 15 15 15 15 13 13 22 22 22 17 17 8 8 19 19 19 19 19 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 19 19 24 24 24 25 25 25 25 25 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 14 16 23 24 27 18 21 19 19 10 20 21 8 20 21 8 20 21 26 27 26 27 4 28 4 28 8 10 20 8 10 20 1 1 1 12 26 12 26 12 170.9227 42.7725 -60.1372 -47.2796 -166.9235 62.6747 51.8889 173.5616 -55.3708 -46.9164 -172.649 70.201 -154.5257 -42.6249 92.6484 42.1627 -90.4117 -173.2118 -50.312 56.5764 173.0114 40.2747 48.3635 -177.1421 63.537 -169.299 -50.4308 -140.2082 90.5775 -35.4701 -25.1509 -154.3651 79.5872 145.8077 27.9477 29.4262 -88.4338 54.5458 -87.7755 -67.2587 150.42 0.2564 -99.7946 127.4872 -123.8237 136.1253 3.407 59.3411 -170.0399 -39.1739 -5.7247 -121.2579 -136.9994 107.4674 101.8111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266905855 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 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3.517659 3.075624 3.397962 3.985562 2.102464 3.401733 3.672452 4.125012 3.790452 4.294207 5.233653 4.109443 5.056471 4.133121 1.835072 2.480473 2.291886 0.978587 1.555818 0.000000 6.822055 6.858410 7.757219 2.147597 3.792439 5.945309 6.667217 6.224975 3.186461 3.728544 7.506928 3.663332 3.244191 3.854899 0.962022 1.608979 5.389374 5.989167 5.099342 5.591853 5.061974 5.258040 5.842045 5.889867 4.740132 5.516135 4.739129 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 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 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= 1.86D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 1.92670236e+00 7.13674223e-02 8.29179615e-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 0.004243438 -0.000096831 -0.000016598 -0.001866055 0.001386068 0.000124257 -0.002714236 -0.001741301 -0.000780814 -0.001441127 0.001273450 0.000637311 -0.002607754 0.000720298 -0.002776994 -0.002680099 -0.000857423 -0.001802148 0.002715016 -0.000406859 -0.003481361 0.001829084 0.000155189 0.003575156 -0.000381634 0.001340165 0.000539955 0.000324992 0.000311380 -0.000295904 -0.003034507 0.002062017 0.000775759 0.001284892 -0.000325833 0.001563887 0.002034771 0.000401900 0.000112546 -0.003085794 -0.001880263 0.002882763 0.001441290 -0.000479860 -0.000223471 0.000970765 -0.000120334 -0.000233742 0.003586215 0.001950432 -0.001583109 -0.000285004 -0.002851211 0.001684986 -0.000538546 0.002236363 -0.002785001 -0.000298910 0.000238816 0.003104316 0.000056622 -0.002040429 0.000733399 0.003592188 0.001124129 0.002441991 -0.000297592 -0.000724313 -0.003493777 -0.002887611 -0.001591998 0.000583163 0.001260299 0.000975071 -0.000331466 -0.003925023 0.000467237 0.000570665 -0.000315724 -0.001529239 -0.001446487 0.003020047 0.000003381 -0.000079284 0.004243438 0.001840578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.664890153939 -688.664890723832 -0.000000569893 -688.664890701124 0.000000022709 -688.664890753413 -0.000000052289 -688.664890753569 -0.000000000157 -688.664890753636 -0.000000000067 -688.664890753641 -0.000000000005 -688.664890754 7 6.864467945754e+02 -2.876942483865e+03 8.708885220447e+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) PT22704.900S Tue Aug 1 12:46:55 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 -0.713497 0.384147 0.344270 0.507033 0.332339 0.372411 -0.679383 0.350293 -0.604706 0.394687 0.343645 0.457013 -0.564134 0.299654 -0.694835 0.434654 -0.693498 0.325360 -0.725355 0.337238 0.402033 -0.709997 0.330086 0.369425 -0.605289 0.308272 0.377912 0.320222 1.00000 -19.31119 -19.29943 -19.29493 -19.29467 -19.29112 -19.28137 -19.26720 -19.26499 -19.24450 -1.21884 -1.19323 -1.18442 -1.18035 -1.17137 -1.16914 -1.15764 -1.15127 -1.13133 -0.72326 -0.71878 -0.71299 -0.70825 -0.70409 -0.69660 -0.69369 -0.68480 -0.67881 -0.65835 -0.59744 -0.58247 -0.57335 -0.56336 -0.56037 -0.54943 -0.53067 -0.52868 -0.51066 -0.49930 -0.49479 -0.48927 -0.48202 -0.47327 -0.46578 -0.46428 -0.44230 -0.14803 -0.10978 -0.10337 -0.09570 -0.07674 -0.07278 -0.04387 -0.02999 -0.02785 -0.02482 -0.01570 -0.01494 -0.00344 0.00125 0.00948 0.02025 0.02794 0.03382 0.03660 0.04076 0.04962 0.05338 0.05753 0.07356 0.07956 0.08922 0.09109 0.09567 0.09904 0.10196 0.10299 0.10694 0.10988 0.11861 0.12456 0.12883 0.13504 0.13840 0.14744 0.15228 0.15693 0.16061 0.16165 0.18102 0.19553 0.20337 0.23238 0.24056 0.24940 0.29093 0.29991 0.30604 0.31792 0.32946 0.36528 0.37402 0.37904 0.38735 0.39000 0.39937 0.40622 0.42166 0.42574 0.43485 0.43678 0.44639 0.45259 0.46753 0.47067 0.49069 0.50279 0.53266 0.56025 0.57847 0.76196 0.76908 0.78397 0.79434 0.80937 0.81918 0.83352 0.83850 0.85119 0.86219 0.86954 0.88062 0.88821 0.89431 0.89735 0.90440 0.91236 0.91832 0.92832 0.93312 0.94300 0.94842 0.95057 0.96394 0.97270 0.99261 1.02448 1.05761 1.08731 1.10801 1.11058 1.11486 1.12435 1.12724 1.16046 1.17257 1.18467 1.18784 1.19622 1.21412 1.22712 1.23578 1.24422 1.26737 1.28659 1.30362 1.31427 1.34142 1.34897 1.36484 1.38181 1.39323 1.41924 1.42387 1.42860 1.45518 1.47025 1.48301 1.50805 1.51852 1.52205 1.54577 1.55606 1.57024 1.59390 1.59800 1.62728 1.64910 1.67565 1.68228 1.70076 1.73089 1.77418 1.87109 1.87330 1.87553 1.88790 1.89376 1.90199 2.01604 2.02677 2.05259 2.09617 2.09674 2.10593 2.11210 2.13136 2.14562 2.15325 2.18962 2.20231 2.20993 2.25629 2.35907 2.37190 2.38005 2.38905 2.39287 2.41286 2.44099 2.47915 2.49346 2.49992 2.51756 2.55140 2.59706 2.60398 2.64607 2.65729 2.68593 2.71203 2.73454 2.91246 2.92431 2.93431 2.94869 2.95454 2.96897 2.98178 2.98370 2.99448 3.00038 3.00719 3.02744 3.03081 3.05041 3.06905 3.10655 3.11927 3.12836 3.15066 3.15663 3.16916 3.18096 3.19097 3.20149 3.22332 3.23859 3.48382 3.53432 3.53640 3.54647 3.55952 3.57044 3.58017 3.60014 3.63191 3.68281 3.72372 3.73237 3.73656 3.74953 3.75156 3.77790 3.79480 3.80507 3.81581 4.81537 4.83627 4.85166 4.85927 4.86571 4.88014 4.90163 4.90768 4.96849 5.16630 5.23072 5.24118 5.25533 5.28323 5.30948 5.32675 5.37523 5.48353 5.48475 5.49164 5.49925 5.52859 5.53657 5.54472 5.58981 5.60466 5.70938 49.72219 49.74791 49.74918 49.76054 49.76907 49.77167 49.78303 49.79771 49.81617 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 -0.689562 0.370722 0.344264 0.488700 0.339812 0.365472 -0.688448 0.346730 -0.540618 0.377620 0.346214 0.443788 -0.601075 0.317050 -0.692048 0.417497 -0.697909 0.326670 -0.711860 0.340815 0.396584 -0.706815 0.337441 0.352194 -0.616268 0.321396 0.382526 0.329110 1.00000 1.85337589e+00 -2.56707938e-01 9.05644945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7108 -0.6525 2.3019 5.2836 -23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087 11.2356 -2.6309 -8.6046 0.0770 2.6573 -8.3087 8.3377 -16.8984 51.7865 40.2352 10.9399 -14.0140 20.1298 10.7866 -5.2425 11.4188 -586.5049 -620.7054 -503.4556 -40.2377 50.7901 -1.3331 -113.5801 19.5083 -30.3816 -251.0942 -293.4557 -149.9634 19.0537 -27.5841 15.7074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6648908 2.262E-9 1.757E-5 7.881163,-9.5313139,1.6501509,3.6975115,-1.1002304,2.570539 C01 [X(H19O9)] -1.8470623 -0.7007839 0.6468049 -0.000059343 -0.000030482 0.000017070 0.000038792 0.000020450 -0.000030480 -0.000005976 0.000003638 0.000003564 -0.000005565 -0.000009197 0.000003299 0.000046423 -0.000004365 -0.000033831 0.000014661 0.000032763 0.000008655 -0.000014381 -0.000018952 0.000024672 0.000020932 0.000022653 -0.000023529 0.000008433 0.000006629 0.000003342 -0.000015115 -0.000012478 0.000022940 -0.000012190 -0.000003951 0.000002232 -0.000007339 -0.000003911 -0.000009691 -0.000038248 -0.000007237 0.000007070 -0.000008997 -0.000000511 0.000006219 0.000002997 0.000002645 -0.000010094 0.000016821 0.000018776 0.000014821 0.000012632 -0.000018594 -0.000007452 0.000001262 -0.000009424 -0.000001219 -0.000032858 -0.000002444 0.000003141 0.000020756 0.000006741 0.000004389 0.000011578 0.000004592 -0.000007893 -0.000013913 -0.000016890 0.000027380 -0.000006671 0.000007305 -0.000008116 0.000014402 -0.000012031 -0.000027104 0.000019749 -0.000001242 -0.000012353 -0.000015730 -0.000002254 0.000014105 0.000000809 0.000026217 0.000010270 0.000006084 0.000001552 -0.000001408 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:-2.3992,-1.2549,-.6865;-2.624,-.3688,-.3265;-3.2315,-1.7003,-.8845;2.2797,1.227,.5605;1.1462,-1.3462,-1.4412;-1.2513,-1.9589,.5588;-2.4141,1.2537,.4504;-1.8727,1.1341,1.2562;1.4186,1.8049,.7376;.8671,1.3566,1.4267;-3.1559,1.824,.6842;.826,1.8508,-.1171;1.7026,-1.5785,-.6788;1.0877,-1.9059,-.0037;3.2885,.2423,.3423;2.8705,-.5271,-.126;-.498,-2.0125,1.1847;-.5808,-2.8464,1.662;-.3976,.495,2.2596;-.3989,.5625,3.2222;-.3821,-.4656,2.0335;-.3255,-.6473,-2.4762;-.3777,-.8126,-3.4247;-1.1453,-.9921,-2.072;-.1583,1.8341,-1.2187;-1.0583,1.8709,-.8532;-.1402,1.0501,-1.8041;4.1832,.3914,.0217; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF16 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:-2.3992,-1.2549,-.6865;-2.624,-.3688,-.3265;-3.2315,-1.7004,-.8845;2.2797,1.227,.5605;1.1462,-1.3462,-1.4412;-1.2513,-1.9589,.5588;-2.4141,1.2537,.4504;-1.8727,1.1341,1.2562;1.4186,1.8049,.7376;.8671,1.3566,1.4267;-3.1559,1.824,.6842;.826,1.8508,-.1171;1.7026,-1.5785,-.6788;1.0877,-1.9059,-.0037;3.2885,.2423,.3423;2.8705,-.5271,-.126;-.498,-2.0125,1.1847;-.5808,-2.8464,1.662;-.3976,.495,2.2596;-.3989,.5625,3.2222;-.3821,-.4656,2.0335;-.3255,-.6473,-2.4762;-.3777,-.8126,-3.4247;-1.1453,-.9921,-2.072;-.1583,1.8341,-1.2187;-1.0583,1.8709,-.8532;-.1402,1.0501,-1.8041;4.1832,.3914,.0217; Optimization basicity/ CONF16 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/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9825 0.9645 1.8341 1.8871 1.8111 1.052 1.4265 0.972 1.9302 0.9808 0.9781 0.9645 1.895 0.9899 1.041 1.7424 1.4774 0.9701 1.6658 0.9931 0.962 0.9645 1.7682 0.965 0.987 0.9642 0.9769 1.8351 0.9721 0.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 6 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 1 12 12 26 1 1 1 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 24 25 25 25 3 6 24 6 24 24 7 22 17 8 11 11 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 107.1158 103.9231 107.1825 120.1461 119.1385 97.8216 159.8182 160.667 159.2076 107.936 122.9939 107.3567 155.2698 108.93 110.6071 105.9212 105.2882 120.7124 115.2396 108.0129 126.9952 110.7554 107.2853 107.9938 121.6346 98.3479 120.2359 102.6629 116.3132 111.1196 107.2525 120.4476 106.8669 93.5262 107.5229 121.6251 105.0487 155.5848 109.6378 116.2774 105.8015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 13 17 22 9 9 9 13 17 22 4 10 12 16 21 27 4 10 12 16 21 27 15 19 25 15 19 25 15 19 25 15 19 25 1 5 5 7 2 2 1 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.4646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8552 179.2208 160.638 165.7182 165.1792 184.2592 192.5699 172.111 175.5164 187.8933 172.3552 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 6 24 2 3 24 2 3 6 1 1 10 10 12 12 22 22 13 13 13 1 1 2 11 7 7 7 4 4 4 12 12 12 4 4 10 10 5 5 14 14 6 6 6 18 18 18 5 23 27 5 5 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 2 2 2 6 6 6 24 24 24 7 7 15 15 15 15 13 13 22 22 22 17 17 8 8 19 19 19 19 19 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 19 19 24 24 24 25 25 25 25 25 25 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 14 16 23 24 27 18 21 19 19 10 20 21 8 20 21 8 20 21 26 27 26 27 4 28 4 28 8 10 20 8 10 20 1 1 1 12 26 12 26 12 26 170.9227 42.7725 -60.1372 -47.2796 -166.9235 62.6747 51.8889 173.5616 -55.3708 -46.9164 -172.649 70.201 -154.5257 -42.6249 92.6484 42.1627 -90.4117 -173.2118 -50.312 56.5764 173.0114 40.2747 48.3635 -177.1421 63.537 -169.299 -50.4308 -140.2082 90.5775 -35.4701 -25.1509 -154.3651 79.5872 145.8077 27.9477 29.4262 -88.4338 54.5458 -87.7755 -67.2587 150.42 0.2564 -99.7946 127.4872 -123.8237 136.1253 3.407 59.3411 -170.0399 -39.1739 -5.7247 -121.2579 -136.9994 107.4674 101.8111 -13.7221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00061 0.00071 0.00079 0.00097 0.00130 0.00233 0.00252 0.00308 0.00357 0.00418 0.00529 0.00605 0.00629 0.00662 0.00725 0.00760 0.00801 0.00809 0.00963 0.00994 0.01050 0.01089 0.01093 0.01158 0.01194 0.01258 0.01356 0.01410 0.01500 0.01561 0.01696 0.01740 0.01839 0.01938 0.01986 0.02124 0.02285 0.02447 0.02570 0.03024 0.03194 0.03475 0.03652 0.03906 0.04426 0.04967 0.05319 0.05581 0.05801 0.06039 0.06390 0.06885 0.07410 0.08309 0.08702 0.09948 0.10171 0.18836 0.31049 0.31418 0.41040 0.42934 0.44082 0.44265 0.44971 0.46800 0.47222 0.48780 0.49150 0.49771 0.49976 0.53009 0.53171 0.53215 0.53255 0.53311 0.54073 Angle between quadratic step and forces= 62.80 degrees. 1 2 3 0.00183677 0.00000699 0.00000000 0.00001297 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.85671 1.82266 3.46599 3.56612 3.42256 1.98797 2.69579 1.83674 3.64751 1.85350 1.84834 1.82257 3.58102 1.87062 1.96729 3.29258 2.79182 1.83320 3.14793 1.87665 1.81796 1.82259 3.34139 1.82354 1.86524 1.82207 1.84608 3.46778 1.83691 1.84926 1.86952 1.81380 1.87069 2.09694 2.07936 1.70731 2.78935 2.80417 2.77870 1.88384 2.14665 1.87373 2.70997 1.90119 1.93046 1.84867 1.83763 2.10683 2.01131 1.88518 2.21648 1.93305 1.87248 1.88485 2.12292 1.71649 2.09851 1.79181 2.03005 1.93940 1.87191 2.10221 1.86518 1.63234 1.87663 2.12276 1.83345 2.71547 1.91354 2.02942 1.84659 2.97517 2.96453 3.12799 2.80366 2.89233 2.88292 3.21593 3.36098 3.00390 3.06334 3.27936 3.00817 2.98316 0.74652 -1.04959 -0.82518 -2.91336 1.09388 0.90563 3.02922 -0.96640 -0.81885 -3.01329 1.22524 -2.69698 -0.74394 1.61702 0.73588 -1.57798 -3.02312 -0.87811 0.98744 3.01962 0.70293 0.84410 -3.09171 1.10893 -2.95483 -0.88018 -2.44710 1.58088 -0.61907 -0.43897 -2.69418 1.38906 2.54482 0.48778 0.51358 -1.54346 0.95200 -1.53197 -1.17389 2.62532 0.00447 -1.74174 2.22507 -2.16113 2.37583 0.05946 1.03570 -2.96776 -0.68371 -0.09991 -2.11635 -2.39109 1.87566 1.77694 -0.23950 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00102 0.00318 -0.00024 -0.00020 0.00049 -0.00015 0.00439 0.00006 -0.00005 0.00001 0.00040 0.00013 0.00005 -0.00121 -0.00011 0.00007 0.00174 -0.00021 0.00001 0.00002 0.00033 0.00001 -0.00001 0.00002 -0.00013 0.00103 0.00004 -0.00004 -0.00000 -0.00030 -0.00085 0.00100 0.00133 -0.00156 0.00172 -0.00537 0.00170 0.00078 -0.00036 0.00006 0.00003 0.00034 0.00004 0.00002 0.00009 0.00125 0.00034 -0.00031 0.00033 -0.00002 -0.00006 -0.00084 0.00018 -0.00021 0.00133 0.00051 -0.00065 -0.00118 0.00016 0.00081 0.00170 -0.00132 -0.00028 -0.00134 0.00075 -0.00155 0.00003 0.00042 0.00005 0.00023 0.00026 0.00071 -0.00113 -0.00050 0.00078 -0.00045 0.00029 -0.00009 -0.00001 0.00070 0.00080 -0.00722 -0.00823 -0.00613 0.00129 0.00092 -0.00016 -0.00439 -0.00418 -0.00330 0.00666 0.00608 0.00124 0.00107 0.00095 0.00078 -0.00395 -0.00569 0.00055 0.00229 0.00291 0.00240 0.00282 -0.00333 -0.00316 0.00240 0.00220 0.00358 -0.00100 -0.00214 -0.00072 -0.00076 -0.00190 -0.00049 0.00139 0.00100 0.00084 0.00044 0.00408 0.00416 0.00277 0.00285 -0.00183 -0.00147 0.00029 -0.00116 -0.00080 0.00096 0.00457 0.00654 0.00521 -0.00239 -0.00295 -0.00139 -0.00195 -0.00074 -0.00130 -0.00002 -0.00002 -0.00102 0.00318 -0.00024 -0.00020 0.00049 -0.00015 0.00439 0.00006 -0.00005 0.00001 0.00040 0.00013 0.00005 -0.00121 -0.00011 0.00007 0.00174 -0.00021 0.00001 0.00002 0.00033 0.00001 -0.00001 0.00002 -0.00013 0.00103 0.00004 -0.00004 -0.00000 -0.00030 -0.00084 0.00100 0.00133 -0.00156 0.00171 -0.00537 0.00169 0.00078 -0.00036 0.00006 0.00002 0.00034 0.00004 0.00002 0.00009 0.00124 0.00034 -0.00031 0.00033 -0.00002 -0.00006 -0.00084 0.00018 -0.00021 0.00133 0.00051 -0.00065 -0.00118 0.00015 0.00081 0.00170 -0.00133 -0.00028 -0.00134 0.00075 -0.00155 0.00003 0.00042 0.00005 0.00023 0.00027 0.00071 -0.00113 -0.00050 0.00078 -0.00045 0.00029 -0.00010 -0.00000 0.00070 0.00080 -0.00722 -0.00823 -0.00613 0.00129 0.00092 -0.00016 -0.00440 -0.00418 -0.00330 0.00666 0.00608 0.00124 0.00107 0.00095 0.00078 -0.00395 -0.00570 0.00055 0.00229 0.00290 0.00240 0.00282 -0.00333 -0.00316 0.00240 0.00221 0.00358 -0.00100 -0.00214 -0.00072 -0.00076 -0.00190 -0.00048 0.00139 0.00100 0.00084 0.00044 0.00408 0.00416 0.00277 0.00285 -0.00183 -0.00147 0.00029 -0.00116 -0.00080 0.00096 0.00457 0.00654 0.00521 -0.00239 -0.00295 -0.00139 -0.00195 -0.00074 -0.00130 1.85669 1.82265 3.46497 3.56930 3.42232 1.98776 2.69628 1.83659 3.65190 1.85356 1.84829 1.82258 3.58142 1.87075 1.96734 3.29137 2.79171 1.83327 3.14968 1.87643 1.81797 1.82260 3.34171 1.82355 1.86524 1.82209 1.84595 3.46882 1.83695 1.84922 1.86952 1.81350 1.86984 2.09795 2.08069 1.70575 2.79107 2.79880 2.78039 1.88462 2.14628 1.87379 2.70999 1.90152 1.93050 1.84869 1.83772 2.10807 2.01165 1.88487 2.21682 1.93302 1.87242 1.88401 2.12310 1.71629 2.09984 1.79232 2.02940 1.93822 1.87206 2.10301 1.86688 1.63101 1.87635 2.12142 1.83420 2.71392 1.91357 2.02985 1.84664 2.97540 2.96480 3.12870 2.80253 2.89183 2.88370 3.21548 3.36127 3.00381 3.06334 3.28006 3.00897 2.97595 0.73829 -1.05572 -0.82389 -2.91244 1.09372 0.90123 3.02504 -0.96970 -0.81219 -3.00722 1.22648 -2.69591 -0.74299 1.61780 0.73193 -1.58368 -3.02257 -0.87582 0.99035 3.02202 0.70575 0.84078 -3.09488 1.11133 -2.95262 -0.87660 -2.44809 1.57873 -0.61979 -0.43972 -2.69608 1.38857 2.54622 0.48877 0.51442 -1.54302 0.95608 -1.52781 -1.17112 2.62818 0.00264 -1.74322 2.22536 -2.16229 2.37503 0.06043 1.04026 -2.96122 -0.67850 -0.10231 -2.11930 -2.39248 1.87371 1.77620 -0.24079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.006209 0.001838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.108682e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 630.9691024381 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) -0.0268259468 0.000000 0.982526 0.000000 0.964512 1.566346 0.000000 5.441235 5.232554 6.405497 0.000000 3.626006 4.051219 4.427122 3.451500 0.000000 1.834120 2.279602 2.463964 4.755837 3.181764 0.000000 2.754280 1.811140 3.343166 4.695105 4.797197 3.418284 0.000000 3.123849 2.308240 3.802995 4.211305 4.747780 3.230919 0.978098 0.000000 5.095707 4.711697 6.044937 1.051986 3.840613 4.618070 3.882750 3.398825 0.000000 4.685574 4.270699 5.611178 1.661991 3.950624 4.029106 3.424908 2.754183 0.989891 0.000000 3.454161 2.472413 3.858473 5.469638 5.751116 4.237157 0.964462 1.565150 4.574856 4.117574 0.000000 4.513482 4.107665 5.446325 1.720860 3.475060 4.391541 3.343141 3.111726 1.041047 1.621431 4.061804 0.000000 4.114567 4.506356 4.939864 3.120909 0.971961 3.225245 5.122866 4.887280 3.678895 3.707581 6.086051 3.583835 0.000000 3.612270 4.030350 4.412868 3.399129 1.543701 2.406307 4.738313 4.426361 3.798500 3.569086 5.691507 3.767429 0.970089 0.000000 5.970828 5.981573 6.913016 1.426548 3.208398 5.050016 5.792611 5.316872 2.468679 2.877600 6.644487 2.976941 2.621733 3.094859 0.000000 5.349143 5.500423 6.259829 1.974185 2.318081 4.416809 5.606245 5.212299 2.879566 3.157949 6.519296 3.135948 1.665815 2.257021 0.993079 0.000000 2.773017 3.083057 3.442499 4.312715 3.169034 0.980830 3.857241 3.434449 4.294832 3.643209 4.693949 4.286284 2.916158 1.984510 4.486860 3.907833 0.000000 3.369719 3.777278 3.850268 5.097904 3.855291 1.566649 4.651905 4.204532 5.146552 4.451698 5.422205 5.216129 3.507315 2.538358 5.123856 4.526331 0.964471 0.000000 3.968354 3.520056 4.768192 3.254324 4.412378 3.105325 2.813305 1.894994 2.707585 1.742356 3.443237 2.997321 4.164726 3.618420 4.162654 4.173309 2.729999 3.399403 0.000000 4.752028 4.290871 5.478031 3.834198 5.270440 3.765298 3.495900 2.522665 3.319694 2.336147 3.953922 3.782990 4.921233 4.325427 4.689746 4.804892 3.285048 3.753391 0.964978 0.000000 3.477068 3.256584 4.261268 3.481305 3.896679 2.271563 3.097001 2.320629 3.174438 2.291155 3.841509 3.383800 3.597353 2.895600 4.102987 3.904636 1.768185 2.417769 0.987044 1.571756 0.000000 2.805862 3.159464 3.476676 4.418351 1.930179 3.433523 4.067115 4.415705 4.402700 4.546501 4.909901 3.623782 2.865456 3.113590 4.668712 3.968867 3.911001 4.693252 4.872177 5.825904 4.513723 0.000000 3.432235 3.852513 3.922344 5.206138 2.557630 4.236269 4.840779 5.285427 5.234765 5.458118 5.617240 4.413926 3.529045 3.878926 5.361426 4.638256 4.764565 5.482055 5.832805 6.787702 5.469219 0.964199 0.000000 1.887109 2.371080 2.502797 4.856437 2.402945 2.804859 3.607804 4.015826 4.721282 4.669799 4.423793 3.973601 3.224145 3.177890 5.197260 4.486548 3.473647 4.207163 4.640387 5.567980 4.208878 0.976905 1.565640 0.000000 3.853237 3.424732 4.695622 3.078609 3.444643 4.329148 2.865554 3.091063 2.512871 2.877053 3.550608 1.477369 3.924353 4.125085 4.105025 3.992836 4.548425 5.512256 3.734833 4.625644 3.989456 2.786930 3.452521 3.112879 0.000000 3.405419 2.783040 4.180645 3.681723 3.943980 4.086400 1.979553 2.378254 2.944486 3.028131 2.601148 2.023056 4.421688 4.426162 4.793361 4.659854 4.421273 5.367303 3.466858 4.330796 3.774900 3.084248 3.778484 3.112864 0.972051 0.000000 3.415474 3.219602 4.238713 3.387959 2.743862 3.983977 3.208508 3.517659 3.075624 3.397962 3.985562 2.102464 3.401733 3.672452 4.125012 3.790452 4.294207 5.233653 4.109443 5.056471 4.133121 1.835072 2.480473 2.291886 0.978587 1.555818 0.000000 6.822055 6.858410 7.757219 2.147597 3.792439 5.945309 6.667217 6.224975 3.186461 3.728544 7.506928 3.663332 3.244191 3.854899 0.962022 1.608979 5.389374 5.989167 5.099342 5.591853 5.061974 5.258040 5.842045 5.889867 4.740132 5.516135 4.739129 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:2.5925,.9497,.3079;2.6547,.0362,-.0484;3.4943,1.2605,.4512;-2.4872,-.873,-.3857;-.813,2.1305,-.0874;1.4362,.7937,1.7231;2.1444,-1.6117,-.6001;1.5478,-1.9854,.079;-1.737,-1.5503,-.6774;-1.1996,-1.7959,.1167;2.7726,-2.3022,-.8426;-1.0748,-1.0995,-1.3422;-1.4044,1.8691,.6383;-.8199,1.5364,1.3374;-3.3222,.1465,.1606;-2.7565,.9423,.342;.6394,.5319,2.2316;.7899,.7844,3.1502;.0841,-1.9668,1.2824;-.0195,-2.6725,1.9324;.2252,-1.1272,1.7818;.6422,2.0916,-1.3549;.8108,2.8481,-1.9286;1.4579,1.9217,-.8449;.0066,-.502,-2.1523;.8519,-.9302,-1.9355;.1562,.4579,-2.0347;-4.1927,.4112,-.152; 0.8337987 0.6396554 0.5875319 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= 1.86D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664890753656 -688.664890754 1 6.864467994420e+02 -2.876942483087e+03 8.708885164004e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.67D+01 1.15D+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= 1.24D+00 2.20D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.16D-02 1.23D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.51D-05 7.25D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-08 1.52D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.15D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.33D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.513 0.115 75.166 -0.972 -0.800 71.782 92.297 0.354 88.918 -0.850 -1.451 86.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25915.800S Tue Aug 1 13:47:55 2023 -19.31119 -19.29943 -19.29493 -19.29467 -19.29112 -19.28137 -19.26720 -19.26499 -19.24450 -1.21884 -1.19323 -1.18442 -1.18035 -1.17137 -1.16914 -1.15764 -1.15127 -1.13133 -0.72326 -0.71878 -0.71299 -0.70825 -0.70409 -0.69660 -0.69369 -0.68480 -0.67881 -0.65835 -0.59744 -0.58247 -0.57335 -0.56336 -0.56037 -0.54943 -0.53067 -0.52868 -0.51066 -0.49930 -0.49479 -0.48927 -0.48202 -0.47327 -0.46578 -0.46428 -0.44230 -0.14803 -0.10978 -0.10337 -0.09570 -0.07674 -0.07278 -0.04387 -0.02999 -0.02785 -0.02482 -0.01570 -0.01494 -0.00344 0.00125 0.00948 0.02025 0.02794 0.03382 0.03660 0.04076 0.04962 0.05338 0.05753 0.07356 0.07956 0.08922 0.09109 0.09567 0.09904 0.10196 0.10299 0.10694 0.10988 0.11861 0.12456 0.12883 0.13504 0.13839 0.14744 0.15228 0.15693 0.16061 0.16165 0.18102 0.19553 0.20337 0.23238 0.24056 0.24940 0.29093 0.29991 0.30604 0.31792 0.32946 0.36528 0.37402 0.37904 0.38735 0.39000 0.39937 0.40622 0.42166 0.42574 0.43485 0.43678 0.44639 0.45259 0.46753 0.47067 0.49069 0.50279 0.53266 0.56025 0.57847 0.76196 0.76908 0.78397 0.79434 0.80937 0.81918 0.83352 0.83850 0.85119 0.86219 0.86954 0.88062 0.88821 0.89431 0.89735 0.90440 0.91236 0.91832 0.92832 0.93312 0.94300 0.94842 0.95057 0.96394 0.97270 0.99261 1.02448 1.05761 1.08731 1.10801 1.11058 1.11486 1.12435 1.12724 1.16046 1.17257 1.18467 1.18784 1.19622 1.21412 1.22712 1.23578 1.24422 1.26737 1.28659 1.30362 1.31427 1.34142 1.34897 1.36484 1.38181 1.39323 1.41924 1.42387 1.42860 1.45518 1.47025 1.48301 1.50805 1.51852 1.52205 1.54577 1.55606 1.57024 1.59390 1.59800 1.62728 1.64910 1.67565 1.68228 1.70076 1.73089 1.77418 1.87109 1.87330 1.87553 1.88790 1.89376 1.90199 2.01604 2.02677 2.05259 2.09617 2.09674 2.10593 2.11210 2.13136 2.14562 2.15325 2.18962 2.20231 2.20993 2.25629 2.35907 2.37190 2.38005 2.38905 2.39287 2.41286 2.44099 2.47915 2.49346 2.49992 2.51756 2.55140 2.59706 2.60398 2.64607 2.65729 2.68593 2.71203 2.73454 2.91246 2.92431 2.93431 2.94869 2.95454 2.96897 2.98178 2.98370 2.99448 3.00038 3.00719 3.02744 3.03081 3.05041 3.06905 3.10655 3.11927 3.12836 3.15066 3.15663 3.16916 3.18096 3.19097 3.20149 3.22332 3.23859 3.48382 3.53432 3.53640 3.54647 3.55952 3.57044 3.58017 3.60014 3.63191 3.68281 3.72372 3.73237 3.73656 3.74953 3.75156 3.77790 3.79480 3.80507 3.81581 4.81537 4.83627 4.85166 4.85927 4.86571 4.88014 4.90163 4.90768 4.96849 5.16630 5.23072 5.24118 5.25533 5.28323 5.30948 5.32675 5.37523 5.48353 5.48475 5.49164 5.49925 5.52859 5.53657 5.54472 5.58981 5.60466 5.70938 49.72219 49.74791 49.74918 49.76054 49.76907 49.77167 49.78303 49.79771 49.81617 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 -0.689562 0.370722 0.344264 0.488700 0.339812 0.365472 -0.688448 0.346730 -0.540619 0.377620 0.346214 0.443788 -0.601075 0.317050 -0.692048 0.417497 -0.697909 0.326670 -0.711861 0.340815 0.396584 -0.706815 0.337441 0.352194 -0.616268 0.321396 0.382526 0.329110 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 0.025423 0.004496 0.769489 0.055787 0.054559 -0.005766 0.025538 -0.017180 0.087654 1.00000 1.85337608e+00 -2.56707736e-01 9.05645006e-01 8.05129788e+01 1.14939495e-01 7.51663366e+01 -9.71937311e-01 -7.99777469e-01 7.17822737e+01 -5.4137 -4.0002 -0.0008 -0.0007 0.0001 1.9644 56.3102 60.8955 72.1177 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 56.3101 60.8943 72.1169 75.5541 80.4244 87.8591 102.5951 127.3963 162.9496 165.5174 171.7921 181.7547 189.3763 209.6361 219.7679 235.2643 246.2039 271.2111 281.9841 298.2945 323.3822 335.0961 361.9081 374.9446 381.7026 397.5996 401.2646 456.9046 495.4281 498.0275 521.2333 554.0374 558.7306 578.2643 587.3051 620.9706 633.1041 652.5848 691.0883 734.2958 757.5562 790.9727 806.6774 834.1468 869.9236 928.0611 964.2338 1103.2341 1392.6235 1602.4788 1628.5068 1640.1487 1648.8689 1655.8918 1665.1649 1692.7890 1706.6104 1738.6202 1806.3088 2257.9960 2548.2822 3282.0766 3342.6016 3404.9600 3473.6511 3518.6703 3556.5991 3580.8928 3604.5923 3676.6376 3701.0151 3741.4292 3841.5582 3847.8572 3850.4837 3853.1181 3857.4143 3880.4899 6.1929 5.7424 6.0073 5.6093 5.5597 5.6980 6.0292 6.6053 4.7163 4.8112 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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:-2.3992,-1.2549,-.6865;-2.624,-.3688,-.3265;-3.2315,-1.7004,-.8845;2.2797,1.227,.5605;1.1462,-1.3462,-1.4412;-1.2513,-1.9589,.5588;-2.4141,1.2537,.4504;-1.8727,1.1341,1.2562;1.4186,1.8049,.7376;.8671,1.3566,1.4267;-3.1559,1.824,.6842;.826,1.8508,-.1171;1.7026,-1.5785,-.6788;1.0877,-1.9059,-.0037;3.2885,.2423,.3423;2.8705,-.5271,-.126;-.498,-2.0125,1.1847;-.5808,-2.8464,1.662;-.3976,.495,2.2596;-.3989,.5625,3.2222;-.3821,-.4656,2.0335;-.3255,-.6473,-2.4762;-.3777,-.8126,-3.4247;-1.1453,-.9921,-2.072;-.1583,1.8341,-1.2187;-1.0583,1.8709,-.8532;-.1402,1.0501,-1.8041;4.1832,.3914,.0217; 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/ CONF16 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 45 630.9691024381 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) -0.0268259468 0.000000 0.982526 0.000000 0.964512 1.566346 0.000000 5.441235 5.232554 6.405497 0.000000 3.626006 4.051219 4.427122 3.451500 0.000000 1.834120 2.279602 2.463964 4.755837 3.181764 0.000000 2.754280 1.811140 3.343166 4.695105 4.797197 3.418284 0.000000 3.123849 2.308240 3.802995 4.211305 4.747780 3.230919 0.978098 0.000000 5.095707 4.711697 6.044937 1.051986 3.840613 4.618070 3.882750 3.398825 0.000000 4.685574 4.270699 5.611178 1.661991 3.950624 4.029106 3.424908 2.754183 0.989891 0.000000 3.454161 2.472413 3.858473 5.469638 5.751116 4.237157 0.964462 1.565150 4.574856 4.117574 0.000000 4.513482 4.107665 5.446325 1.720860 3.475060 4.391541 3.343141 3.111726 1.041047 1.621431 4.061804 0.000000 4.114567 4.506356 4.939864 3.120909 0.971961 3.225245 5.122866 4.887280 3.678895 3.707581 6.086051 3.583835 0.000000 3.612270 4.030350 4.412868 3.399129 1.543701 2.406307 4.738313 4.426361 3.798500 3.569086 5.691507 3.767429 0.970089 0.000000 5.970828 5.981573 6.913016 1.426548 3.208398 5.050016 5.792611 5.316872 2.468679 2.877600 6.644487 2.976941 2.621733 3.094859 0.000000 5.349143 5.500423 6.259829 1.974185 2.318081 4.416809 5.606245 5.212299 2.879566 3.157949 6.519296 3.135948 1.665815 2.257021 0.993079 0.000000 2.773017 3.083057 3.442499 4.312715 3.169034 0.980830 3.857241 3.434449 4.294832 3.643209 4.693949 4.286284 2.916158 1.984510 4.486860 3.907833 0.000000 3.369719 3.777278 3.850268 5.097904 3.855291 1.566649 4.651905 4.204532 5.146552 4.451698 5.422205 5.216129 3.507315 2.538358 5.123856 4.526331 0.964471 0.000000 3.968354 3.520056 4.768192 3.254324 4.412378 3.105325 2.813305 1.894994 2.707585 1.742356 3.443237 2.997321 4.164726 3.618420 4.162654 4.173309 2.729999 3.399403 0.000000 4.752028 4.290871 5.478031 3.834198 5.270440 3.765298 3.495900 2.522665 3.319694 2.336147 3.953922 3.782990 4.921233 4.325427 4.689746 4.804892 3.285048 3.753391 0.964978 0.000000 3.477068 3.256584 4.261268 3.481305 3.896679 2.271563 3.097001 2.320629 3.174438 2.291155 3.841509 3.383800 3.597353 2.895600 4.102987 3.904636 1.768185 2.417769 0.987044 1.571756 0.000000 2.805862 3.159464 3.476676 4.418351 1.930179 3.433523 4.067115 4.415705 4.402700 4.546501 4.909901 3.623782 2.865456 3.113590 4.668712 3.968867 3.911001 4.693252 4.872177 5.825904 4.513723 0.000000 3.432235 3.852513 3.922344 5.206138 2.557630 4.236269 4.840779 5.285427 5.234765 5.458118 5.617240 4.413926 3.529045 3.878926 5.361426 4.638256 4.764565 5.482055 5.832805 6.787702 5.469219 0.964199 0.000000 1.887109 2.371080 2.502797 4.856437 2.402945 2.804859 3.607804 4.015826 4.721282 4.669799 4.423793 3.973601 3.224145 3.177890 5.197260 4.486548 3.473647 4.207163 4.640387 5.567980 4.208878 0.976905 1.565640 0.000000 3.853237 3.424732 4.695622 3.078609 3.444643 4.329148 2.865554 3.091063 2.512871 2.877053 3.550608 1.477369 3.924353 4.125085 4.105025 3.992836 4.548425 5.512256 3.734833 4.625644 3.989456 2.786930 3.452521 3.112879 0.000000 3.405419 2.783040 4.180645 3.681723 3.943980 4.086400 1.979553 2.378254 2.944486 3.028131 2.601148 2.023056 4.421688 4.426162 4.793361 4.659854 4.421273 5.367303 3.466858 4.330796 3.774900 3.084248 3.778484 3.112864 0.972051 0.000000 3.415474 3.219602 4.238713 3.387959 2.743862 3.983977 3.208508 3.517659 3.075624 3.397962 3.985562 2.102464 3.401733 3.672452 4.125012 3.790452 4.294207 5.233653 4.109443 5.056471 4.133121 1.835072 2.480473 2.291886 0.978587 1.555818 0.000000 6.822055 6.858410 7.757219 2.147597 3.792439 5.945309 6.667217 6.224975 3.186461 3.728544 7.506928 3.663332 3.244191 3.854899 0.962022 1.608979 5.389374 5.989167 5.099342 5.591853 5.061974 5.258040 5.842045 5.889867 4.740132 5.516135 4.739129 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:2.5925,.9497,.3079;2.6547,.0362,-.0484;3.4943,1.2605,.4512;-2.4872,-.873,-.3857;-.813,2.1305,-.0874;1.4362,.7937,1.7231;2.1444,-1.6117,-.6001;1.5478,-1.9854,.079;-1.737,-1.5503,-.6774;-1.1996,-1.7959,.1167;2.7726,-2.3022,-.8426;-1.0748,-1.0995,-1.3422;-1.4044,1.8691,.6383;-.8199,1.5364,1.3374;-3.3222,.1465,.1606;-2.7565,.9423,.342;.6394,.5319,2.2316;.7899,.7844,3.1502;.0841,-1.9668,1.2824;-.0195,-2.6725,1.9324;.2252,-1.1272,1.7818;.6422,2.0916,-1.3549;.8108,2.8481,-1.9286;1.4579,1.9217,-.8449;.0066,-.502,-2.1523;.8519,-.9302,-1.9355;.1562,.4579,-2.0347;-4.1927,.4112,-.152; 0.8337987 0.6396554 0.5875319 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= 1.86D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664890753646 -688.664890754 1 6.864467923570e+02 -2.876942481840e+03 8.708885222378e+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. PT338.100S Tue Aug 1 13:48:48 2023 -19.31119 -19.29943 -19.29493 -19.29467 -19.29112 -19.28137 -19.26720 -19.26499 -19.24450 -1.21884 -1.19323 -1.18442 -1.18035 -1.17137 -1.16914 -1.15764 -1.15127 -1.13133 -0.72326 -0.71878 -0.71299 -0.70825 -0.70409 -0.69660 -0.69369 -0.68480 -0.67881 -0.65835 -0.59744 -0.58247 -0.57335 -0.56336 -0.56037 -0.54943 -0.53067 -0.52868 -0.51066 -0.49930 -0.49479 -0.48927 -0.48202 -0.47327 -0.46578 -0.46428 -0.44230 -0.14803 -0.10978 -0.10337 -0.09570 -0.07674 -0.07278 -0.04387 -0.02999 -0.02785 -0.02482 -0.01570 -0.01494 -0.00344 0.00125 0.00948 0.02025 0.02794 0.03382 0.03660 0.04076 0.04962 0.05338 0.05753 0.07356 0.07956 0.08922 0.09109 0.09567 0.09904 0.10196 0.10299 0.10694 0.10988 0.11861 0.12456 0.12883 0.13504 0.13840 0.14744 0.15228 0.15693 0.16061 0.16165 0.18102 0.19553 0.20337 0.23238 0.24056 0.24940 0.29093 0.29991 0.30604 0.31792 0.32946 0.36528 0.37402 0.37904 0.38735 0.39000 0.39937 0.40622 0.42166 0.42574 0.43485 0.43678 0.44639 0.45259 0.46753 0.47067 0.49069 0.50279 0.53266 0.56025 0.57847 0.76196 0.76908 0.78397 0.79434 0.80937 0.81918 0.83352 0.83850 0.85119 0.86219 0.86954 0.88062 0.88821 0.89431 0.89735 0.90440 0.91236 0.91832 0.92832 0.93312 0.94300 0.94842 0.95057 0.96394 0.97270 0.99261 1.02448 1.05761 1.08731 1.10801 1.11058 1.11486 1.12435 1.12724 1.16046 1.17257 1.18467 1.18784 1.19622 1.21412 1.22712 1.23578 1.24422 1.26737 1.28659 1.30362 1.31427 1.34142 1.34897 1.36484 1.38181 1.39323 1.41924 1.42387 1.42860 1.45518 1.47025 1.48301 1.50805 1.51852 1.52205 1.54577 1.55606 1.57024 1.59390 1.59800 1.62728 1.64910 1.67565 1.68228 1.70076 1.73089 1.77418 1.87109 1.87330 1.87553 1.88790 1.89376 1.90199 2.01604 2.02677 2.05259 2.09617 2.09674 2.10593 2.11210 2.13136 2.14562 2.15325 2.18962 2.20231 2.20993 2.25629 2.35907 2.37190 2.38005 2.38905 2.39287 2.41286 2.44099 2.47915 2.49346 2.49992 2.51756 2.55140 2.59706 2.60398 2.64607 2.65729 2.68593 2.71203 2.73454 2.91246 2.92431 2.93431 2.94869 2.95454 2.96897 2.98178 2.98370 2.99448 3.00038 3.00719 3.02744 3.03081 3.05041 3.06905 3.10655 3.11927 3.12836 3.15066 3.15663 3.16916 3.18096 3.19097 3.20149 3.22332 3.23859 3.48382 3.53432 3.53640 3.54647 3.55952 3.57044 3.58017 3.60014 3.63191 3.68281 3.72372 3.73237 3.73656 3.74953 3.75156 3.77790 3.79480 3.80507 3.81581 4.81537 4.83627 4.85166 4.85927 4.86571 4.88014 4.90163 4.90768 4.96849 5.16630 5.23072 5.24118 5.25533 5.28323 5.30948 5.32675 5.37523 5.48353 5.48475 5.49164 5.49925 5.52859 5.53657 5.54473 5.58981 5.60466 5.70938 49.72219 49.74791 49.74918 49.76054 49.76907 49.77167 49.78303 49.79771 49.81617 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 -0.689562 0.370722 0.344264 0.488700 0.339812 0.365473 -0.688448 0.346730 -0.540618 0.377620 0.346214 0.443788 -0.601075 0.317050 -0.692048 0.417497 -0.697909 0.326670 -0.711860 0.340815 0.396584 -0.706815 0.337441 0.352194 -0.616268 0.321396 0.382526 0.329110 1.00000 4.7108 -0.6525 2.3019 5.2836 -23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087 11.2356 -2.6309 -8.6046 0.0770 2.6573 -8.3087 8.3377 -16.8984 51.7865 40.2352 10.9399 -14.0140 20.1298 10.7866 -5.2425 11.4188 -586.5050 -620.7054 -503.4556 -40.2377 50.7901 -1.3331 -113.5801 19.5083 -30.3816 -251.0942 -293.4557 -149.9634 19.0537 -27.5841 15.7074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF16 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6648908 RMSD=1.505e-09 Dipole=-1.8470622,-0.7007839,0.6468049 Quadrupole=7.8811623,-9.5313131,1.6501508,3.6975117,-1.1002303,2.5705396 PG=C01 [X(H19O9)] 0 -2.3992186389 -1.254929456 -0.6864706433 0 -2.6240245373 -0.368784854 -0.3265146825 0 -3.2314795066 -1.700349854 -0.8845237822 0 2.2796689779 1.2270160744 0.5605222709 0 1.1462032652 -1.3461751039 -1.4411757058 0 -1.2513293291 -1.9588958395 0.5588320621 0 -2.4140688382 1.2537268993 0.4504039319 0 -1.8727370272 1.134057809 1.2562051844 0 1.4186213126 1.8048763083 0.737579609 0 0.8671419172 1.3566222578 1.4266529971 0 -3.1558829194 1.8240209293 0.6842059092 0 0.8260060367 1.8507528804 -0.1171029613 0 1.7025968607 -1.5785197614 -0.6788437156 0 1.0877001222 -1.905864428 -0.0036994326 0 3.2885391381 0.2423276068 0.3423248905 0 2.8704629797 -0.5271215255 -0.1260403981 0 -0.4980474855 -2.0124572364 1.1847118981 0 -0.5808046938 -2.8464315 1.6620393829 0 -0.3976480954 0.4950269943 2.259577545 0 -0.3989492852 0.5624975173 3.2221927641 0 -0.3820589874 -0.4656450933 2.033473666 0 -0.3254764555 -0.6473203382 -2.4762371286 0 -0.3777024223 -0.8125989118 -3.4247279295 0 -1.145267587 -0.9921190874 -2.0720099136 0 -0.1582775474 1.8341392858 -1.2187061477 0 -1.0582579861 1.8709134983 -0.8532405394 0 -0.1401979704 1.0501286495 -1.8040545007 0 4.1832290281 0.3913735349 0.0216968321 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:-2.3992,-1.2549,-.6865;-2.624,-.3688,-.3265;-3.2315,-1.7004,-.8845;2.2797,1.227,.5605;1.1462,-1.3462,-1.4412;-1.2513,-1.9589,.5588;-2.4141,1.2537,.4504;-1.8727,1.1341,1.2562;1.4186,1.8049,.7376;.8671,1.3566,1.4267;-3.1559,1.824,.6842;.826,1.8508,-.1171;1.7026,-1.5785,-.6788;1.0877,-1.9059,-.0037;3.2885,.2423,.3423;2.8705,-.5271,-.126;-.498,-2.0125,1.1847;-.5808,-2.8464,1.662;-.3976,.495,2.2596;-.3989,.5625,3.2222;-.3821,-.4656,2.0335;-.3255,-.6473,-2.4762;-.3777,-.8126,-3.4247;-1.1453,-.9921,-2.072;-.1583,1.8341,-1.2187;-1.0583,1.8709,-.8532;-.1402,1.0501,-1.8041;4.1832,.3914,.0217; 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/ CONF16 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 45 630.9691024381 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) -0.0268259468 0.000000 0.982526 0.000000 0.964512 1.566346 0.000000 5.441235 5.232554 6.405497 0.000000 3.626006 4.051219 4.427122 3.451500 0.000000 1.834120 2.279602 2.463964 4.755837 3.181764 0.000000 2.754280 1.811140 3.343166 4.695105 4.797197 3.418284 0.000000 3.123849 2.308240 3.802995 4.211305 4.747780 3.230919 0.978098 0.000000 5.095707 4.711697 6.044937 1.051986 3.840613 4.618070 3.882750 3.398825 0.000000 4.685574 4.270699 5.611178 1.661991 3.950624 4.029106 3.424908 2.754183 0.989891 0.000000 3.454161 2.472413 3.858473 5.469638 5.751116 4.237157 0.964462 1.565150 4.574856 4.117574 0.000000 4.513482 4.107665 5.446325 1.720860 3.475060 4.391541 3.343141 3.111726 1.041047 1.621431 4.061804 0.000000 4.114567 4.506356 4.939864 3.120909 0.971961 3.225245 5.122866 4.887280 3.678895 3.707581 6.086051 3.583835 0.000000 3.612270 4.030350 4.412868 3.399129 1.543701 2.406307 4.738313 4.426361 3.798500 3.569086 5.691507 3.767429 0.970089 0.000000 5.970828 5.981573 6.913016 1.426548 3.208398 5.050016 5.792611 5.316872 2.468679 2.877600 6.644487 2.976941 2.621733 3.094859 0.000000 5.349143 5.500423 6.259829 1.974185 2.318081 4.416809 5.606245 5.212299 2.879566 3.157949 6.519296 3.135948 1.665815 2.257021 0.993079 0.000000 2.773017 3.083057 3.442499 4.312715 3.169034 0.980830 3.857241 3.434449 4.294832 3.643209 4.693949 4.286284 2.916158 1.984510 4.486860 3.907833 0.000000 3.369719 3.777278 3.850268 5.097904 3.855291 1.566649 4.651905 4.204532 5.146552 4.451698 5.422205 5.216129 3.507315 2.538358 5.123856 4.526331 0.964471 0.000000 3.968354 3.520056 4.768192 3.254324 4.412378 3.105325 2.813305 1.894994 2.707585 1.742356 3.443237 2.997321 4.164726 3.618420 4.162654 4.173309 2.729999 3.399403 0.000000 4.752028 4.290871 5.478031 3.834198 5.270440 3.765298 3.495900 2.522665 3.319694 2.336147 3.953922 3.782990 4.921233 4.325427 4.689746 4.804892 3.285048 3.753391 0.964978 0.000000 3.477068 3.256584 4.261268 3.481305 3.896679 2.271563 3.097001 2.320629 3.174438 2.291155 3.841509 3.383800 3.597353 2.895600 4.102987 3.904636 1.768185 2.417769 0.987044 1.571756 0.000000 2.805862 3.159464 3.476676 4.418351 1.930179 3.433523 4.067115 4.415705 4.402700 4.546501 4.909901 3.623782 2.865456 3.113590 4.668712 3.968867 3.911001 4.693252 4.872177 5.825904 4.513723 0.000000 3.432235 3.852513 3.922344 5.206138 2.557630 4.236269 4.840779 5.285427 5.234765 5.458118 5.617240 4.413926 3.529045 3.878926 5.361426 4.638256 4.764565 5.482055 5.832805 6.787702 5.469219 0.964199 0.000000 1.887109 2.371080 2.502797 4.856437 2.402945 2.804859 3.607804 4.015826 4.721282 4.669799 4.423793 3.973601 3.224145 3.177890 5.197260 4.486548 3.473647 4.207163 4.640387 5.567980 4.208878 0.976905 1.565640 0.000000 3.853237 3.424732 4.695622 3.078609 3.444643 4.329148 2.865554 3.091063 2.512871 2.877053 3.550608 1.477369 3.924353 4.125085 4.105025 3.992836 4.548425 5.512256 3.734833 4.625644 3.989456 2.786930 3.452521 3.112879 0.000000 3.405419 2.783040 4.180645 3.681723 3.943980 4.086400 1.979553 2.378254 2.944486 3.028131 2.601148 2.023056 4.421688 4.426162 4.793361 4.659854 4.421273 5.367303 3.466858 4.330796 3.774900 3.084248 3.778484 3.112864 0.972051 0.000000 3.415474 3.219602 4.238713 3.387959 2.743862 3.983977 3.208508 3.517659 3.075624 3.397962 3.985562 2.102464 3.401733 3.672452 4.125012 3.790452 4.294207 5.233653 4.109443 5.056471 4.133121 1.835072 2.480473 2.291886 0.978587 1.555818 0.000000 6.822055 6.858410 7.757219 2.147597 3.792439 5.945309 6.667217 6.224975 3.186461 3.728544 7.506928 3.663332 3.244191 3.854899 0.962022 1.608979 5.389374 5.989167 5.099342 5.591853 5.061974 5.258040 5.842045 5.889867 4.740132 5.516135 4.739129 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:2.5925,.9497,.3079;2.6547,.0362,-.0484;3.4943,1.2605,.4512;-2.4872,-.873,-.3857;-.813,2.1305,-.0874;1.4362,.7937,1.7231;2.1444,-1.6117,-.6001;1.5478,-1.9854,.079;-1.737,-1.5503,-.6774;-1.1996,-1.7959,.1167;2.7726,-2.3022,-.8426;-1.0748,-1.0995,-1.3422;-1.4044,1.8691,.6383;-.8199,1.5364,1.3374;-3.3222,.1465,.1606;-2.7565,.9423,.342;.6394,.5319,2.2316;.7899,.7844,3.1502;.0841,-1.9668,1.2824;-.0195,-2.6725,1.9324;.2252,-1.1272,1.7818;.6422,2.0916,-1.3549;.8108,2.8481,-1.9286;1.4579,1.9217,-.8449;.0066,-.502,-2.1523;.8519,-.9302,-1.9355;.1562,.4579,-2.0347;-4.1927,.4112,-.152; 0.8337987 0.6396554 0.5875319 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= 1.86D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664890753646 -688.664890754 1 6.864467923570e+02 -2.876942481840e+03 8.708885222378e+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. PT2047S Tue Aug 1 13:54:34 2023 -19.31119 -19.29943 -19.29493 -19.29467 -19.29112 -19.28137 -19.26720 -19.26499 -19.24450 -1.21884 -1.19323 -1.18442 -1.18035 -1.17137 -1.16914 -1.15764 -1.15127 -1.13133 -0.72326 -0.71878 -0.71299 -0.70825 -0.70409 -0.69660 -0.69369 -0.68480 -0.67881 -0.65835 -0.59744 -0.58247 -0.57335 -0.56336 -0.56037 -0.54943 -0.53067 -0.52868 -0.51066 -0.49930 -0.49479 -0.48927 -0.48202 -0.47327 -0.46578 -0.46428 -0.44230 -0.14803 -0.10978 -0.10337 -0.09570 -0.07674 -0.07278 -0.04387 -0.02999 -0.02785 -0.02482 -0.01570 -0.01494 -0.00344 0.00125 0.00948 0.02025 0.02794 0.03382 0.03660 0.04076 0.04962 0.05338 0.05753 0.07356 0.07956 0.08922 0.09109 0.09567 0.09904 0.10196 0.10299 0.10694 0.10988 0.11861 0.12456 0.12883 0.13504 0.13840 0.14744 0.15228 0.15693 0.16061 0.16165 0.18102 0.19553 0.20337 0.23238 0.24056 0.24940 0.29093 0.29991 0.30604 0.31792 0.32946 0.36528 0.37402 0.37904 0.38735 0.39000 0.39937 0.40622 0.42166 0.42574 0.43485 0.43678 0.44639 0.45259 0.46753 0.47067 0.49069 0.50279 0.53266 0.56025 0.57847 0.76196 0.76908 0.78397 0.79434 0.80937 0.81918 0.83352 0.83850 0.85119 0.86219 0.86954 0.88062 0.88821 0.89431 0.89735 0.90440 0.91236 0.91832 0.92832 0.93312 0.94300 0.94842 0.95057 0.96394 0.97270 0.99261 1.02448 1.05761 1.08731 1.10801 1.11058 1.11486 1.12435 1.12724 1.16046 1.17257 1.18467 1.18784 1.19622 1.21412 1.22712 1.23578 1.24422 1.26737 1.28659 1.30362 1.31427 1.34142 1.34897 1.36484 1.38181 1.39323 1.41924 1.42387 1.42860 1.45518 1.47025 1.48301 1.50805 1.51852 1.52205 1.54577 1.55606 1.57024 1.59390 1.59800 1.62728 1.64910 1.67565 1.68228 1.70076 1.73089 1.77418 1.87109 1.87330 1.87553 1.88790 1.89376 1.90199 2.01604 2.02677 2.05259 2.09617 2.09674 2.10593 2.11210 2.13136 2.14562 2.15325 2.18962 2.20231 2.20993 2.25629 2.35907 2.37190 2.38005 2.38905 2.39287 2.41286 2.44099 2.47915 2.49346 2.49992 2.51756 2.55140 2.59706 2.60398 2.64607 2.65729 2.68593 2.71203 2.73454 2.91246 2.92431 2.93431 2.94869 2.95454 2.96897 2.98178 2.98370 2.99448 3.00038 3.00719 3.02744 3.03081 3.05041 3.06905 3.10655 3.11927 3.12836 3.15066 3.15663 3.16916 3.18096 3.19097 3.20149 3.22332 3.23859 3.48382 3.53432 3.53640 3.54647 3.55952 3.57044 3.58017 3.60014 3.63191 3.68281 3.72372 3.73237 3.73656 3.74953 3.75156 3.77790 3.79480 3.80507 3.81581 4.81537 4.83627 4.85166 4.85927 4.86571 4.88014 4.90163 4.90768 4.96849 5.16630 5.23072 5.24118 5.25533 5.28323 5.30948 5.32675 5.37523 5.48353 5.48475 5.49164 5.49925 5.52859 5.53657 5.54473 5.58981 5.60466 5.70938 49.72219 49.74791 49.74918 49.76054 49.76907 49.77167 49.78303 49.79771 49.81617 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 -0.689562 0.370722 0.344264 0.488700 0.339812 0.365473 -0.688448 0.346730 -0.540618 0.377620 0.346214 0.443788 -0.601075 0.317050 -0.692048 0.417497 -0.697909 0.326670 -0.711860 0.340815 0.396584 -0.706815 0.337441 0.352194 -0.616268 0.321396 0.382526 0.329110 1.00000 4.7108 -0.6525 2.3019 5.2836 -23.5133 -37.3798 -43.3535 0.0770 2.6573 -8.3087 11.2356 -2.6309 -8.6046 0.0770 2.6573 -8.3087 8.3377 -16.8984 51.7865 40.2352 10.9399 -14.0140 20.1298 10.7866 -5.2425 11.4188 -586.5050 -620.7054 -503.4556 -40.2377 50.7901 -1.3331 -113.5801 19.5083 -30.3816 -251.0942 -293.4557 -149.9634 19.0537 -27.5841 15.7074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF16 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6648908 RMSD=1.504e-09 Dipole=-1.8470622,-0.7007839,0.6468049 Quadrupole=7.8811623,-9.5313131,1.6501508,3.6975117,-1.1002303,2.5705396 PG=C01 [X(H19O9)] 0 -2.3992186389 -1.254929456 -0.6864706433 0 -2.6240245373 -0.368784854 -0.3265146825 0 -3.2314795066 -1.700349854 -0.8845237822 0 2.2796689779 1.2270160744 0.5605222709 0 1.1462032652 -1.3461751039 -1.4411757058 0 -1.2513293291 -1.9588958395 0.5588320621 0 -2.4140688382 1.2537268993 0.4504039319 0 -1.8727370272 1.134057809 1.2562051844 0 1.4186213126 1.8048763083 0.737579609 0 0.8671419172 1.3566222578 1.4266529971 0 -3.1558829194 1.8240209293 0.6842059092 0 0.8260060367 1.8507528804 -0.1171029613 0 1.7025968607 -1.5785197614 -0.6788437156 0 1.0877001222 -1.905864428 -0.0036994326 0 3.2885391381 0.2423276068 0.3423248905 0 2.8704629797 -0.5271215255 -0.1260403981 0 -0.4980474855 -2.0124572364 1.1847118981 0 -0.5808046938 -2.8464315 1.6620393829 0 -0.3976480954 0.4950269943 2.259577545 0 -0.3989492852 0.5624975173 3.2221927641 0 -0.3820589874 -0.4656450933 2.033473666 0 -0.3254764555 -0.6473203382 -2.4762371286 0 -0.3777024223 -0.8125989118 -3.4247279295 0 -1.145267587 -0.9921190874 -2.0720099136 0 -0.1582775474 1.8341392858 -1.2187061477 0 -1.0582579861 1.8709134983 -0.8532405394 0 -0.1401979704 1.0501286495 -1.8040545007 0 4.1832290281 0.3913735349 0.0216968321 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:-2.3992,-1.2549,-.6865;-2.624,-.3688,-.3265;-3.2315,-1.7004,-.8845;2.2797,1.227,.5605;1.1462,-1.3462,-1.4412;-1.2513,-1.9589,.5588;-2.4141,1.2537,.4504;-1.8727,1.1341,1.2562;1.4186,1.8049,.7376;.8671,1.3566,1.4267;-3.1559,1.824,.6842;.826,1.8508,-.1171;1.7026,-1.5785,-.6788;1.0877,-1.9059,-.0037;3.2885,.2423,.3423;2.8705,-.5271,-.126;-.498,-2.0125,1.1847;-.5808,-2.8464,1.662;-.3976,.495,2.2596;-.3989,.5625,3.2222;-.3821,-.4656,2.0335;-.3255,-.6473,-2.4762;-.3777,-.8126,-3.4247;-1.1453,-.9921,-2.072;-.1583,1.8341,-1.2187;-1.0583,1.8709,-.8532;-.1402,1.0501,-1.8041;4.1832,.3914,.0217; 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/ CONF16 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 45 630.9691024381 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) -0.0268259468 0.000000 0.982526 0.000000 0.964512 1.566346 0.000000 5.441235 5.232554 6.405497 0.000000 3.626006 4.051219 4.427122 3.451500 0.000000 1.834120 2.279602 2.463964 4.755837 3.181764 0.000000 2.754280 1.811140 3.343166 4.695105 4.797197 3.418284 0.000000 3.123849 2.308240 3.802995 4.211305 4.747780 3.230919 0.978098 0.000000 5.095707 4.711697 6.044937 1.051986 3.840613 4.618070 3.882750 3.398825 0.000000 4.685574 4.270699 5.611178 1.661991 3.950624 4.029106 3.424908 2.754183 0.989891 0.000000 3.454161 2.472413 3.858473 5.469638 5.751116 4.237157 0.964462 1.565150 4.574856 4.117574 0.000000 4.513482 4.107665 5.446325 1.720860 3.475060 4.391541 3.343141 3.111726 1.041047 1.621431 4.061804 0.000000 4.114567 4.506356 4.939864 3.120909 0.971961 3.225245 5.122866 4.887280 3.678895 3.707581 6.086051 3.583835 0.000000 3.612270 4.030350 4.412868 3.399129 1.543701 2.406307 4.738313 4.426361 3.798500 3.569086 5.691507 3.767429 0.970089 0.000000 5.970828 5.981573 6.913016 1.426548 3.208398 5.050016 5.792611 5.316872 2.468679 2.877600 6.644487 2.976941 2.621733 3.094859 0.000000 5.349143 5.500423 6.259829 1.974185 2.318081 4.416809 5.606245 5.212299 2.879566 3.157949 6.519296 3.135948 1.665815 2.257021 0.993079 0.000000 2.773017 3.083057 3.442499 4.312715 3.169034 0.980830 3.857241 3.434449 4.294832 3.643209 4.693949 4.286284 2.916158 1.984510 4.486860 3.907833 0.000000 3.369719 3.777278 3.850268 5.097904 3.855291 1.566649 4.651905 4.204532 5.146552 4.451698 5.422205 5.216129 3.507315 2.538358 5.123856 4.526331 0.964471 0.000000 3.968354 3.520056 4.768192 3.254324 4.412378 3.105325 2.813305 1.894994 2.707585 1.742356 3.443237 2.997321 4.164726 3.618420 4.162654 4.173309 2.729999 3.399403 0.000000 4.752028 4.290871 5.478031 3.834198 5.270440 3.765298 3.495900 2.522665 3.319694 2.336147 3.953922 3.782990 4.921233 4.325427 4.689746 4.804892 3.285048 3.753391 0.964978 0.000000 3.477068 3.256584 4.261268 3.481305 3.896679 2.271563 3.097001 2.320629 3.174438 2.291155 3.841509 3.383800 3.597353 2.895600 4.102987 3.904636 1.768185 2.417769 0.987044 1.571756 0.000000 2.805862 3.159464 3.476676 4.418351 1.930179 3.433523 4.067115 4.415705 4.402700 4.546501 4.909901 3.623782 2.865456 3.113590 4.668712 3.968867 3.911001 4.693252 4.872177 5.825904 4.513723 0.000000 3.432235 3.852513 3.922344 5.206138 2.557630 4.236269 4.840779 5.285427 5.234765 5.458118 5.617240 4.413926 3.529045 3.878926 5.361426 4.638256 4.764565 5.482055 5.832805 6.787702 5.469219 0.964199 0.000000 1.887109 2.371080 2.502797 4.856437 2.402945 2.804859 3.607804 4.015826 4.721282 4.669799 4.423793 3.973601 3.224145 3.177890 5.197260 4.486548 3.473647 4.207163 4.640387 5.567980 4.208878 0.976905 1.565640 0.000000 3.853237 3.424732 4.695622 3.078609 3.444643 4.329148 2.865554 3.091063 2.512871 2.877053 3.550608 1.477369 3.924353 4.125085 4.105025 3.992836 4.548425 5.512256 3.734833 4.625644 3.989456 2.786930 3.452521 3.112879 0.000000 3.405419 2.783040 4.180645 3.681723 3.943980 4.086400 1.979553 2.378254 2.944486 3.028131 2.601148 2.023056 4.421688 4.426162 4.793361 4.659854 4.421273 5.367303 3.466858 4.330796 3.774900 3.084248 3.778484 3.112864 0.972051 0.000000 3.415474 3.219602 4.238713 3.387959 2.743862 3.983977 3.208508 3.517659 3.075624 3.397962 3.985562 2.102464 3.401733 3.672452 4.125012 3.790452 4.294207 5.233653 4.109443 5.056471 4.133121 1.835072 2.480473 2.291886 0.978587 1.555818 0.000000 6.822055 6.858410 7.757219 2.147597 3.792439 5.945309 6.667217 6.224975 3.186461 3.728544 7.506928 3.663332 3.244191 3.854899 0.962022 1.608979 5.389374 5.989167 5.099342 5.591853 5.061974 5.258040 5.842045 5.889867 4.740132 5.516135 4.739129 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:2.5925,.9497,.3079;2.6547,.0362,-.0484;3.4943,1.2605,.4512;-2.4872,-.873,-.3857;-.813,2.1305,-.0874;1.4362,.7937,1.7231;2.1444,-1.6117,-.6001;1.5478,-1.9854,.079;-1.737,-1.5503,-.6774;-1.1996,-1.7959,.1167;2.7726,-2.3022,-.8426;-1.0748,-1.0995,-1.3422;-1.4044,1.8691,.6383;-.8199,1.5364,1.3374;-3.3222,.1465,.1606;-2.7565,.9423,.342;.6394,.5319,2.2316;.7899,.7844,3.1502;.0841,-1.9668,1.2824;-.0195,-2.6725,1.9324;.2252,-1.1272,1.7818;.6422,2.0916,-1.3549;.8108,2.8481,-1.9286;1.4579,1.9217,-.8449;.0066,-.502,-2.1523;.8519,-.9302,-1.9355;.1562,.4579,-2.0347;-4.1927,.4112,-.152; 0.8337987 0.6396554 0.5875319 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= 1.05D-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= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.672685599234 -688.691170508167 -0.018484908933 -688.691270179747 -0.000099671579 -688.691315525752 -0.000045346005 -688.691324288850 -0.000008763098 -688.691324453286 -0.000000164436 -688.691324478971 -0.000000025685 -688.691324481744 -0.000000002774 -688.691324481762 -0.000000000018 -688.691324482 9 6.863736984253e+02 -2.877006792253e+03 8.709994928546e+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. PT4454.900S Tue Aug 1 14:05:00 2023 -19.31119 -19.29801 -19.29305 -19.29304 -19.28953 -19.28033 -19.26761 -19.26528 -19.24479 -1.21776 -1.19090 -1.18214 -1.17794 -1.16922 -1.16706 -1.15675 -1.15022 -1.13041 -0.72201 -0.71658 -0.71198 -0.70585 -0.70170 -0.69418 -0.69169 -0.68384 -0.67784 -0.65754 -0.59650 -0.58188 -0.57265 -0.56271 -0.55964 -0.54856 -0.53140 -0.52874 -0.51101 -0.49844 -0.49354 -0.48819 -0.48102 -0.47294 -0.46677 -0.46527 -0.44318 -0.14784 -0.11008 -0.10366 -0.09637 -0.07753 -0.07296 -0.04503 -0.02982 -0.02783 -0.02501 -0.01612 -0.01531 -0.00390 0.00089 0.00877 0.01884 0.02634 0.03142 0.03563 0.03978 0.04851 0.05224 0.05562 0.06877 0.07617 0.08559 0.08716 0.09197 0.09673 0.09935 0.10145 0.10484 0.10830 0.11577 0.12107 0.12510 0.13023 0.13448 0.14172 0.14624 0.15083 0.15498 0.15630 0.17315 0.18987 0.19660 0.22221 0.23245 0.23746 0.26534 0.27844 0.29266 0.30420 0.31372 0.32980 0.33931 0.34611 0.35137 0.35316 0.35922 0.36548 0.37510 0.38262 0.39394 0.40213 0.40458 0.40840 0.42251 0.42738 0.43119 0.45082 0.45245 0.46254 0.47462 0.48023 0.49317 0.50252 0.50969 0.51480 0.52592 0.54011 0.55585 0.56074 0.57112 0.57919 0.59712 0.61960 0.62437 0.63849 0.67253 0.68148 0.68259 0.69134 0.69911 0.70211 0.71079 0.71553 0.72345 0.72943 0.73315 0.73923 0.74844 0.75500 0.76111 0.76632 0.77151 0.78978 0.79495 0.79678 0.80849 0.80977 0.81262 0.82058 0.83121 0.83540 0.84510 0.85460 0.85898 0.86656 0.87683 0.88418 0.88459 0.89383 0.90273 0.90952 0.92427 0.93937 0.94148 0.95850 0.95929 0.96484 0.97138 0.98245 0.99470 1.00102 1.00888 1.02328 1.02773 1.03273 1.04551 1.05651 1.06127 1.07151 1.08048 1.09394 1.10102 1.11129 1.12374 1.13130 1.13965 1.14715 1.15441 1.16263 1.17351 1.18024 1.19011 1.19818 1.20671 1.22803 1.23893 1.26059 1.27734 1.29379 1.29658 1.30044 1.31742 1.32503 1.34926 1.35572 1.36836 1.37027 1.37654 1.39432 1.39849 1.42054 1.42975 1.44279 1.45523 1.46362 1.49879 1.50045 1.51085 1.52206 1.53796 1.55216 1.56731 1.58181 1.59854 1.62117 1.63379 1.66641 1.68257 1.71115 1.72379 1.76490 1.78218 1.83043 1.85083 1.86532 1.88833 1.90087 1.92431 1.97422 1.99032 1.99649 2.03829 2.06013 2.06971 2.08086 2.09764 2.13000 2.20396 2.54555 2.56244 2.58121 2.58554 2.58977 2.60834 2.62979 2.63879 2.65972 2.66527 2.67562 2.72360 2.75546 2.78922 2.81576 2.84197 2.84628 2.86967 2.91778 2.92771 2.96453 2.99191 3.01535 3.02496 3.03962 3.04878 3.07209 3.07419 3.08984 3.09625 3.13639 3.15144 3.16970 3.17793 3.17981 3.19417 3.20059 3.20810 3.22447 3.23692 3.24034 3.25643 3.25710 3.26523 3.27134 3.28304 3.28638 3.29710 3.30545 3.31471 3.31741 3.32691 3.32999 3.34803 3.35431 3.36299 3.36729 3.37369 3.39199 3.39956 3.41111 3.43228 3.45252 3.47152 3.60998 3.63896 3.67357 3.69238 3.69589 3.73403 3.75757 3.78303 3.82204 3.83773 3.85833 3.86595 3.87712 3.89707 3.91747 3.92619 3.93466 3.94777 3.95647 3.98662 3.99417 4.00487 4.01942 4.02304 4.03080 4.04844 4.11045 4.15109 4.16280 4.19834 4.21082 4.22523 4.22896 4.24401 4.25122 4.26653 4.27792 4.31032 4.44116 4.45375 4.47064 4.47972 4.49503 4.50274 4.53928 4.56529 4.60632 4.64576 4.65096 4.66338 4.67125 4.68182 4.69489 4.70204 4.72730 4.74330 4.76598 4.91844 4.95776 4.96979 4.97596 4.99315 5.01338 5.01523 5.02728 5.04289 5.05002 5.05481 5.06729 5.07495 5.08243 5.09153 5.09899 5.11021 5.12115 5.12524 5.13927 5.14760 5.15123 5.15884 5.17242 5.19007 5.19591 5.20741 5.22080 5.22845 5.23183 5.24434 5.25094 5.26042 5.27286 5.28412 5.30135 5.30972 5.32932 5.33963 5.35242 5.35525 5.37664 5.38315 5.40363 5.41242 5.41995 5.43085 5.43326 5.43579 5.44883 5.45844 5.47846 5.48697 5.50316 5.51730 5.53121 5.55074 5.55942 5.57195 5.58270 5.60213 5.61506 5.62472 5.62843 5.63538 5.64537 5.66974 5.68115 5.69033 5.71742 5.76503 6.53593 6.66025 6.80847 6.81649 6.81765 6.82104 6.82867 6.83841 6.85789 6.86512 6.86813 6.89621 6.90535 6.91748 6.93403 6.94508 6.97526 6.99359 7.02901 14.20739 14.21413 14.22247 14.22354 14.22973 14.23063 14.23679 14.25561 14.25933 14.26689 14.27544 14.27808 14.28297 14.28647 14.28799 14.29287 14.30402 14.30701 14.31059 14.31522 14.31621 14.32110 14.33182 14.33471 14.35084 14.38082 14.39211 14.51331 14.52223 14.53087 14.54163 14.54708 14.55331 14.56271 14.57969 14.65860 14.78771 14.88206 14.89243 14.89428 14.89737 14.90062 14.91265 14.92982 14.97220 49.83637 49.84444 49.85449 49.86837 49.89845 49.92353 49.93844 49.94767 49.96524 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 -0.676193 0.391689 0.301793 0.548840 0.325695 0.385226 -0.635847 0.353720 -0.679973 0.415766 0.300612 0.560901 -0.608729 0.305307 -0.680932 0.451387 -0.669126 0.288811 -0.704787 0.301557 0.428605 -0.650566 0.295116 0.358880 -0.650207 0.298394 0.383188 0.260871 1.00000 4.3724 -0.6918 2.1493 4.9209 -23.4697 -37.0627 -42.9037 0.2047 2.4898 -7.9160 11.0090 -2.5840 -8.4250 0.2047 2.4898 -7.9160 6.1804 -16.7582 49.6063 38.4003 10.2956 -13.6215 18.9558 10.3519 -5.4724 11.1255 -586.8080 -618.3009 -498.8888 -37.4355 48.1289 -1.3895 -111.8569 19.5541 -28.5451 -249.5067 -292.5841 -149.5087 20.4450 -26.8725 15.3268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF16 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6913245 RMSD=5.325e-09 Dipole=-1.7199735,-0.6298254,0.6271301 Quadrupole=7.6955751,-9.1724699,1.4768948,3.6086331,-0.9361469,2.5257103 PG=C01 [X(H19O9)] 0 -2.3992186389 -1.254929456 -0.6864706433 0 -2.6240245373 -0.368784854 -0.3265146825 0 -3.2314795066 -1.700349854 -0.8845237822 0 2.2796689779 1.2270160744 0.5605222709 0 1.1462032652 -1.3461751039 -1.4411757058 0 -1.2513293291 -1.9588958395 0.5588320621 0 -2.4140688382 1.2537268993 0.4504039319 0 -1.8727370272 1.134057809 1.2562051844 0 1.4186213126 1.8048763083 0.737579609 0 0.8671419172 1.3566222578 1.4266529971 0 -3.1558829194 1.8240209293 0.6842059092 0 0.8260060367 1.8507528804 -0.1171029613 0 1.7025968607 -1.5785197614 -0.6788437156 0 1.0877001222 -1.905864428 -0.0036994326 0 3.2885391381 0.2423276068 0.3423248905 0 2.8704629797 -0.5271215255 -0.1260403981 0 -0.4980474855 -2.0124572364 1.1847118981 0 -0.5808046938 -2.8464315 1.6620393829 0 -0.3976480954 0.4950269943 2.259577545 0 -0.3989492852 0.5624975173 3.2221927641 0 -0.3820589874 -0.4656450933 2.033473666 0 -0.3254764555 -0.6473203382 -2.4762371286 0 -0.3777024223 -0.8125989118 -3.4247279295 0 -1.145267587 -0.9921190874 -2.0720099136 0 -0.1582775474 1.8341392858 -1.2187061477 0 -1.0582579861 1.8709134983 -0.8532405394 0 -0.1401979704 1.0501286495 -1.8040545007 0 4.1832290281 0.3913735349 0.0216968321