Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF85 gas EM64L-G16RevC.01 2-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 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:-2.3453,1.7453,-3.3661;-3.2292,1.4915,-3.6522;-2.1643,2.6053,-3.7602;1.2768,1.2264,.2876;-1.5477,-.9822,-.6536;2.4043,-2.3867,2.1892;-.7772,-1.504,2.4348;-1.2099,-1.6631,1.5551;.372,1.6744,.2503;-.1103,1.5531,1.1501;-1.2391,-2.0506,3.0804;-.1674,1.2326,-.5131;-1.8118,-1.665,-.0068;-2.0962,-2.4384,-.5027;2.577,.2955,.2518;2.4419,-.4369,.9175;1.9673,-1.5467,2.0203;1.0193,-1.6527,2.2405;-.8306,1.2083,2.4085;-.8784,.2517,2.6301;-.8953,1.735,3.2105;1.6001,-.5709,-2.2711;2.1223,-.8583,-3.0256;2.2069,-.3757,-1.5374;-.788,.4013,-1.6052;-1.347,.8863,-2.255;-.0086,.0218,-2.0768;3.421,.716,.4539; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5280073/Gau-8026.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5280073/" 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/ CONF85 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 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9631 1.7231 1.0103 1.5995 0.9769 1.843 0.9619 0.9931 0.9639 1.813 1.7695 1.6739 1.0281 1.0339 1.4904 1.5062 0.9617 0.9988 0.9644 1.635 0.979 0.9831 0.9617 0.9615 0.972 1.7254 0.9848 0.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 7 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 106.6288 126.2919 126.8817 107.0768 108.8877 103.4005 120.0124 117.4726 98.6173 109.6077 107.758 110.5541 121.3183 107.4934 126.0401 107.5658 116.9346 107.3595 125.4124 107.8072 120.4189 116.0363 127.5836 109.9774 159.6909 108.2526 134.2244 115.3468 102.1076 118.4522 106.4727 116.135 103.4886 108.8052 157.2648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 13 7 9 9 15 7 1 9 13 7 9 9 15 7 1 4 5 8 10 12 16 18 26 4 5 8 10 12 16 18 26 15 25 13 19 25 17 17 25 15 25 13 19 25 17 17 25 7 6 4 5 6 5 3 23 7 6 4 5 6 5 3 23 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.4033 169.8766 173.8726 171.1846 172.3514 168.2224 181.1363 172.1391 185.9523 182.6903 177.0551 183.8206 185.5307 174.5042 179.793 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 8 11 18 4 4 28 28 10 21 23 23 24 5 12 26 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 15 15 15 15 19 19 22 22 22 25 25 25 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 20 20 20 17 17 17 17 20 20 24 27 27 27 27 27 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 19 19 19 6 18 6 18 7 7 27 25 25 22 22 22 -10.1249 -131.5843 111.9302 163.4722 42.0128 -74.4728 164.9844 -44.5922 -61.0731 89.3503 40.4143 -169.1623 -95.639 57.6025 30.1648 -176.5937 158.6341 -48.1243 24.417 -97.6286 -92.9886 144.9658 -53.2538 95.4627 63.0751 -148.2084 88.6196 -139.4728 -20.585 -28.5122 103.3953 -137.7168 -13.3353 -141.4005 93.3555 -167.0028 64.9321 -60.312 -44.6844 -162.3375 67.1965 167.5572 19.7391 -66.9682 145.2137 -13.7489 -167.8876 165.6685 -174.3029 -13.4527 -78.0104 29.1986 153.2688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 599.8177683517 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00230 0.00230 0.00230 0.00230 0.00235 0.00246 0.00256 0.00430 0.00570 0.00591 0.00676 0.00821 0.00981 0.01020 0.01105 0.01110 0.01335 0.01500 0.02529 0.02661 0.02967 0.03224 0.03782 0.04149 0.04331 0.04492 0.04875 0.05410 0.05651 0.06210 0.06248 0.06517 0.06935 0.07048 0.07130 0.07326 0.07887 0.08156 0.08383 0.09085 0.09431 0.09586 0.10204 0.10677 0.10964 0.11243 0.12595 0.12774 0.13679 0.13990 0.14970 0.15920 0.15976 0.16082 0.16402 0.18931 0.19106 0.39124 0.40951 0.44830 0.46174 0.47606 0.48833 0.49649 0.50475 0.50602 0.51099 0.52350 0.54392 0.54659 0.54806 0.54811 0.55069 0.55100 0.55114 0.55134 0.56951 -2.83092748e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 1.82005 1.82002 3.25633 1.90913 3.02291 1.84617 3.48219 1.81767 1.87679 1.82145 3.42589 3.34461 3.16334 1.94287 1.95385 2.81595 2.84654 1.81739 1.88750 1.82247 3.08972 1.85013 1.85771 1.81742 1.81702 1.83674 3.26029 1.86100 1.86504 1.86125 2.20414 2.21429 1.86873 1.90031 1.80464 2.09478 2.05009 1.72150 1.91313 1.88083 1.92957 2.11725 1.87631 2.19969 1.87728 2.04078 1.87383 2.18903 1.88153 2.10134 2.02514 2.22744 1.91956 2.78682 1.88933 2.34235 2.01328 1.78232 2.06747 1.85828 2.02691 1.80618 1.89880 2.74483 3.03697 2.95652 2.96539 3.03457 2.98784 3.00820 2.93625 3.16101 3.00416 3.24592 3.18861 3.09017 3.20837 3.23819 3.04583 3.13819 -0.17665 -2.29711 1.95330 2.85260 0.73214 -1.30064 2.87960 -0.77823 -1.06589 1.55946 0.70578 -2.95205 -1.66881 1.00528 0.52665 -3.08244 2.76902 -0.84008 0.42643 -1.70365 -1.62281 2.53030 -0.92976 1.66746 1.10073 -2.58523 1.54660 -2.43406 -0.35941 -0.49799 1.80454 -2.40400 -0.23274 -2.46800 1.62937 -2.91461 1.13331 -1.05251 -0.78077 -2.83394 1.17186 2.92384 0.34452 -1.16959 2.53427 -0.23892 -2.93066 2.89064 -3.04136 -0.23500 -1.36168 0.50968 2.67495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00007 -0.00001 0.00012 0.00002 -0.00006 -0.00001 -0.00005 0.00002 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 -0.00011 0.00013 0.00025 -0.00012 -0.00022 0.00000 -0.00012 -0.00010 0.00027 0.00053 -0.00036 0.00005 0.00057 -0.00028 -0.00007 0.00005 0.00002 -0.00011 -0.00005 -0.00006 -0.00019 -0.00013 0.00016 0.00004 -0.00001 -0.00012 0.00010 -0.00001 0.00003 -0.00005 0.00003 -0.00006 0.00005 -0.00003 -0.00001 0.00007 -0.00005 0.00004 -0.00009 0.00024 -0.00007 0.00026 -0.00016 0.00005 -0.00014 -0.00017 0.00004 -0.00014 0.00008 0.00017 0.00009 -0.00010 -0.00002 -0.00009 0.00002 0.00006 0.00001 -0.00024 -0.00003 -0.00016 0.00005 0.00023 -0.00004 -0.00015 0.00012 -0.00007 -0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00007 -0.00005 -0.00001 -0.00002 0.00005 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00010 0.00005 0.00005 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00003 0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00008 -0.00001 0.00015 0.00013 -0.00060 0.00044 -0.00046 0.00004 0.00030 0.00020 0.00044 -0.00087 0.00035 0.00016 -0.00069 0.00012 -0.00018 -0.00011 -0.00006 0.00010 0.00007 -0.00025 -0.00009 -0.00012 -0.00023 -0.00034 -0.00001 -0.00012 -0.00014 -0.00025 0.00002 0.00034 0.00008 0.00040 -0.00003 0.00028 -0.00002 0.00015 -0.00011 0.00006 0.00033 0.00029 0.00042 0.00038 0.00023 0.00004 0.00031 0.00044 0.00025 0.00052 -0.00029 -0.00046 -0.00030 0.00001 -0.00016 -0.00000 -0.00032 -0.00034 -0.00029 -0.00006 -0.00033 -0.00015 -0.00042 -0.00003 0.00000 0.00002 0.00031 0.00035 0.00010 0.00006 0.00007 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 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-0.00031 -0.00037 0.00020 -0.00004 -0.00013 0.00043 0.00028 0.00006 0.00006 0.00004 1.82005 1.82001 3.25634 1.90912 3.02294 1.84617 3.48210 1.81768 1.87679 1.82145 3.42587 3.34469 3.16332 1.94288 1.95383 2.81591 2.84655 1.81739 1.88750 1.82247 3.08972 1.85014 1.85770 1.81741 1.81702 1.83675 3.26026 1.86100 1.86504 1.86121 2.20416 2.21429 1.86872 1.90031 1.80466 2.09478 2.05004 1.72154 1.91316 1.88079 1.92958 2.11724 1.87628 2.19968 1.87727 2.04078 1.87380 2.18907 1.88156 2.10131 2.02514 2.22756 1.91955 2.78674 1.88935 2.34229 2.01328 1.78234 2.06748 1.85826 2.02689 1.80614 1.89884 2.74483 3.03701 2.95679 2.96504 3.03489 2.98717 3.00824 2.93643 3.16112 3.00487 3.24558 3.18860 3.09038 3.20825 3.23804 3.04558 3.13813 -0.17670 -2.29711 1.95331 2.85228 0.73187 -1.30090 2.87953 -0.77853 -1.06590 1.55922 0.70574 -2.95232 -1.66876 1.00556 0.52677 -3.08210 2.76904 -0.83983 0.42640 -1.70342 -1.62296 2.53040 -0.92952 1.66799 1.10108 -2.58460 1.54666 -2.43397 -0.35924 -0.49772 1.80483 -2.40363 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R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9631 1.7232 1.0103 1.5997 0.9769 1.8427 0.9619 0.9932 0.9639 1.8129 1.7699 1.674 1.0281 1.0339 1.4901 1.5063 0.9617 0.9988 0.9644 1.635 0.979 0.9831 0.9617 0.9615 0.972 1.7253 0.9848 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 7 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 106.6419 126.2877 126.8695 107.0706 108.8798 103.3984 120.0218 117.4613 98.6344 109.6144 107.7634 110.556 121.3093 107.5044 126.033 107.56 116.9283 107.3628 125.4223 107.8038 120.3982 116.0321 127.6227 109.9826 159.6728 108.2506 134.2069 115.3525 102.1194 118.4573 106.4714 116.1333 103.4864 108.7934 157.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 13 7 9 9 15 7 1 9 13 7 9 9 15 7 4 5 8 10 12 16 18 26 4 5 8 10 12 16 18 15 25 13 19 25 17 17 25 15 25 13 19 25 17 17 7 6 4 5 6 5 3 23 7 6 4 5 6 5 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3964 169.9044 173.8679 171.1908 172.357 168.2347 181.1127 172.1257 185.9774 182.694 177.0539 183.8262 185.5348 174.5135 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 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 8 11 18 4 4 28 28 10 21 23 23 24 5 12 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 15 15 15 15 19 19 22 22 22 25 25 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 20 20 20 17 17 17 17 20 20 24 27 27 27 27 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 19 19 19 6 18 6 18 7 7 27 25 25 22 22 -10.1211 -131.6146 111.9157 163.4418 41.9483 -74.5213 164.9891 -44.5896 -61.071 89.3504 40.4384 -169.1402 -95.616 57.5981 30.1748 -176.6111 158.653 -48.1328 24.4327 -97.612 -92.98 144.9753 -53.2715 95.5384 63.0672 -148.1229 88.6135 -139.4616 -20.5929 -28.5327 103.3923 -137.7391 -13.3349 -141.4062 93.3558 -166.9951 64.9337 -60.3044 -44.7348 -162.3725 67.1426 167.5238 19.7396 -67.0127 145.2032 -13.6889 -167.9142 165.6217 -174.257 -13.4647 -78.0183 29.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0235380299 0.000000 0.963133 0.000000 0.963116 1.544709 0.000000 5.170902 5.991377 5.488881 0.000000 3.928471 4.235339 4.785505 3.706916 0.000000 8.396027 8.994364 9.010439 4.235773 5.066768 0.000000 6.831329 7.213667 7.562304 4.035341 3.225563 3.310729 0.000000 6.092982 6.414449 6.883498 4.017339 2.335872 3.740035 0.993149 0.000000 4.524058 5.313392 4.835723 1.010289 3.399936 4.937787 4.024237 3.917059 0.000000 5.042577 5.726544 5.425590 1.665745 3.427410 4.788053 3.382481 3.423007 1.028070 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4.034824 3.225720 3.310479 0.000000 6.092903 6.414592 6.883085 4.016703 2.335865 3.739603 0.993155 0.000000 4.524367 5.313803 4.835616 1.010267 3.400134 4.937783 4.023715 3.916412 0.000000 5.043081 5.727213 5.425580 1.665839 3.427983 4.788348 3.382225 3.422700 1.028123 0.000000 7.562309 7.863649 8.325868 4.986308 3.896036 3.765648 0.963870 1.573981 4.947253 4.240838 0.000000 3.625980 4.393045 4.051613 1.651365 2.613437 5.197439 4.067644 3.707201 1.033932 1.694859 4.983423 0.000000 4.816657 5.026213 5.696148 4.241059 0.976950 4.808033 2.656766 1.673966 3.998298 3.819965 3.163299 3.369720 0.000000 5.076249 5.162490 6.004828 5.043188 1.563501 5.243922 3.352801 2.370888 4.855413 4.755122 3.704119 4.146878 0.961722 0.000000 6.278467 7.098113 6.626275 1.599654 4.412075 3.313394 4.387644 4.457679 2.600738 3.100423 5.297708 2.999194 4.813816 5.466547 0.000000 6.784333 7.534048 7.235214 2.126182 4.322466 2.328409 3.715045 3.904160 3.030988 3.245036 4.564103 3.411965 4.523000 5.159228 0.998823 0.000000 7.645326 8.271358 8.229298 3.341953 4.452684 0.961871 2.775860 3.213016 4.006604 3.832116 3.414551 4.324195 4.290346 4.865528 2.625438 1.635010 0.000000 7.368890 7.915914 8.016805 3.488048 3.926375 1.568313 1.812901 2.331992 3.930166 3.569584 2.442173 4.160749 3.614822 4.224781 3.189913 2.291675 0.979047 0.000000 5.994432 6.524924 6.463832 2.989795 3.833374 4.841776 2.713306 3.019697 2.513983 1.490134 3.352711 2.995847 3.880315 4.835330 4.135124 3.955090 3.946408 3.411502 0.000000 6.351437 6.821919 6.930088 3.328794 3.571866 4.235219 1.769894 2.221151 3.041195 2.114877 2.373808 3.368275 3.391486 4.305605 4.195331 3.799370 3.421842 2.717087 0.983057 0.000000 6.734641 7.253114 7.138056 3.677503 4.769253 5.379183 3.333293 3.793253 3.220861 2.212498 3.803876 3.827237 4.770202 5.714098 4.784851 4.596167 4.516014 4.011479 0.961735 1.592958 0.000000 4.703642 5.429100 5.144963 3.143743 3.562574 4.882435 5.353904 4.870721 3.592677 4.375410 6.235802 3.076850 4.238398 4.503098 2.840806 3.300558 4.416342 4.675642 5.565528 5.553776 6.449860 0.000000 5.181005 5.876934 5.558719 4.004819 4.371373 5.441878 6.216077 5.721180 4.495347 5.313923 7.071361 3.990678 5.024153 5.163456 3.504169 3.978525 5.095399 5.438984 6.520939 6.498320 7.397945 0.961523 0.000000 5.344196 6.124037 5.738338 2.600712 3.904611 4.239419 5.094609 4.784624 3.281182 4.039276 6.000302 3.045211 4.489569 4.883087 1.946500 2.466964 3.753367 4.161080 5.225866 5.223562 6.052523 0.971960 1.566715 0.000000 2.707855 3.367232 3.375694 2.920256 1.842697 5.688494 4.466279 3.797672 2.531751 3.062502 5.306962 1.506324 2.805514 3.315261 3.844940 4.183139 4.952869 4.719357 4.094269 4.238840 4.998134 2.662989 3.474621 3.094892 0.000000 1.723176 2.421040 2.426608 3.669490 2.468759 6.673254 5.294170 4.585878 3.138911 3.683695 6.090737 2.132047 3.431913 3.832324 4.693640 5.115653 5.931435 5.679122 4.702995 4.948272 5.549221 3.287472 3.958504 3.838832 0.984800 0.000000 3.176675 3.874482 3.762109 2.948666 2.323977 5.460727 4.823836 4.179463 2.879529 3.573508 5.692118 1.984055 3.221866 3.590150 3.490347 3.896206 4.811511 4.743165 4.711951 4.792196 5.628478 1.725269 2.492870 2.314585 0.986937 1.603156 0.000000 6.992934 7.854073 7.247043 2.210499 5.366571 3.697810 5.145282 5.321000 3.202641 3.695663 6.022226 3.752218 5.767587 6.427003 0.964412 1.581980 3.112306 3.816984 4.705465 4.841358 5.223103 3.521125 4.033878 2.575172 4.696380 5.486412 4.318446 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:-4.3969,-.7324,.2729;-4.8984,-1.4242,-.1716;-4.9579,-.3957,.9797;.3142,1.0675,1.4159;-.8324,-1.1496,-1.325;3.6164,1.2732,-1.2289;2.2875,-1.7183,-.7348;1.4214,-1.7544,-1.2195;-.2229,.2629,1.7072;.4007,-.5473,1.8163;2.8472,-2.4109,-1.1037;-.9341,.0782,.9798;-.1478,-1.6639,-1.7954;-.4171,-1.7296,-2.7163;1.1077,2.2571,.699;1.8754,1.8523,.2046;3.0146,.9542,-.5498;2.8706,-.002,-.7025;1.3149,-1.7239,1.7982;1.8136,-1.8699,.9637;1.7945,-2.1061,2.5389;-1.1331,2.3889,-1.0421;-1.4775,3.171,-1.483;-.3367,2.6444,-.547;-1.8246,-.0505,-.2283;-2.7638,-.2881,-.0514;-1.7951,.8491,-.6329;1.4646,2.9492,1.2679; 0.8194074 0.5091873 0.4350773 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. 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= 2.06D-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 -2.65426830e-01 1.51564490e-01 -2.11618618e-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 -0.000010950 0.000004734 -0.000010586 0.000000608 -0.000006569 0.000003500 0.000007227 -0.000000716 0.000004582 -0.000006661 0.000006627 -0.000001325 0.000007253 0.000008964 -0.000002775 -0.000003480 -0.000000328 0.000002129 0.000015519 -0.000009644 -0.000001088 0.000002258 0.000001085 0.000000045 0.000011222 -0.000005011 -0.000006342 -0.000015485 -0.000008987 0.000011008 -0.000004520 0.000002576 0.000001029 0.000000269 0.000005002 0.000001990 -0.000005382 -0.000003426 -0.000008839 -0.000000328 -0.000003377 0.000005542 0.000010296 -0.000006884 0.000002484 -0.000008600 0.000004702 -0.000002194 0.000010030 -0.000004578 0.000002943 -0.000003961 0.000001844 -0.000005635 0.000020875 0.000009913 -0.000009338 -0.000012473 0.000015635 0.000006954 -0.000007163 -0.000005510 0.000002908 -0.000000811 -0.000001202 0.000008060 -0.000002871 0.000001829 -0.000003907 0.000000669 -0.000000722 -0.000002390 -0.000010336 -0.000008213 0.000012088 0.000004755 0.000001425 -0.000001761 0.000003372 -0.000002607 -0.000007934 -0.000001333 0.000003440 -0.000001149 0.000020875 0.000006875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661076581890 -688.661077486368 -0.000000904478 -688.661077485219 0.000000001148 -688.661077500551 -0.000000015332 -688.661077501131 -0.000000000580 -688.661077501120 0.000000000012 -688.661077501 6 6.864482322956e+02 -2.815792940891e+03 8.408936231311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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) PT4166.300S Wed Aug 2 22:30:08 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 -0.628297 0.309767 0.308920 0.441230 0.400882 0.315218 -0.716423 0.429256 -0.609122 0.501338 0.316729 0.463322 -0.700037 0.312453 -0.759013 0.462207 -0.697127 0.395926 -0.681786 0.378223 0.334735 -0.688557 0.342269 0.360266 -0.895642 0.542346 0.438551 0.322365 1.00000 -19.31242 -19.27883 -19.27069 -19.27043 -19.26770 -19.26678 -19.25559 -19.25534 -19.25117 -1.21942 -1.16776 -1.16497 -1.16398 -1.15472 -1.15077 -1.14033 -1.14014 -1.13368 -0.72486 -0.71566 -0.69484 -0.69133 -0.68771 -0.68051 -0.67876 -0.67112 -0.67039 -0.66646 -0.58975 -0.56904 -0.56716 -0.54924 -0.52945 -0.52643 -0.51876 -0.51596 -0.50396 -0.48008 -0.47344 -0.46982 -0.46535 -0.46181 -0.45126 -0.44935 -0.44586 -0.12729 -0.10218 -0.09453 -0.07805 -0.07392 -0.06008 -0.05079 -0.03227 -0.01645 -0.01286 -0.00858 -0.00489 -0.00047 0.01155 0.01305 0.01656 0.02186 0.02713 0.03695 0.03865 0.05455 0.06095 0.06815 0.07306 0.08050 0.08580 0.08834 0.09098 0.09953 0.10604 0.11465 0.11848 0.12454 0.12875 0.13275 0.14054 0.14285 0.14986 0.15741 0.15997 0.16422 0.17015 0.17513 0.17997 0.18442 0.18571 0.21745 0.22998 0.24183 0.25206 0.25755 0.29031 0.32220 0.33317 0.36557 0.37140 0.38322 0.39172 0.39923 0.40134 0.40354 0.40784 0.42304 0.43423 0.44047 0.45384 0.46307 0.47713 0.48117 0.49441 0.50099 0.52457 0.53987 0.55645 0.77467 0.79549 0.80601 0.82190 0.82742 0.83884 0.84539 0.85308 0.87183 0.87705 0.88910 0.89370 0.89574 0.90174 0.91712 0.92274 0.92898 0.93111 0.94086 0.95011 0.95150 0.96712 0.97711 0.99246 0.99404 1.01624 1.03322 1.06520 1.09241 1.10704 1.12237 1.14231 1.14851 1.15392 1.15975 1.17616 1.18953 1.20238 1.20903 1.23090 1.24507 1.24986 1.27297 1.28372 1.30007 1.30860 1.32132 1.33369 1.34063 1.36080 1.37053 1.37985 1.38928 1.39928 1.40561 1.41838 1.46122 1.47789 1.48499 1.49256 1.51004 1.51642 1.53225 1.54961 1.55805 1.58855 1.61149 1.65095 1.68311 1.72606 1.72967 1.76794 1.78899 1.84901 1.88589 1.89502 1.89836 1.91095 1.91410 1.92371 1.94664 2.00484 2.08929 2.10829 2.13589 2.16102 2.17592 2.18113 2.19688 2.21982 2.24294 2.25051 2.26811 2.29056 2.33167 2.34427 2.34917 2.37041 2.43072 2.44257 2.44660 2.50806 2.52995 2.55171 2.57542 2.59964 2.62533 2.65208 2.66977 2.67835 2.68047 2.71241 2.93587 2.94672 2.95179 2.97060 2.97356 2.98462 2.98598 3.00143 3.00726 3.01069 3.01493 3.02423 3.03152 3.03728 3.04295 3.07444 3.13048 3.14512 3.15461 3.16357 3.17202 3.18888 3.19709 3.20119 3.21154 3.23651 3.46881 3.55856 3.56542 3.57318 3.59393 3.59987 3.61274 3.61788 3.62903 3.70073 3.72122 3.73029 3.76014 3.76551 3.77741 3.78319 3.79903 3.80356 3.81339 4.79655 4.81498 4.82788 4.83588 4.84086 4.86728 4.90575 4.91136 4.97882 5.20330 5.24018 5.24280 5.24642 5.25840 5.31804 5.32622 5.36916 5.48778 5.52060 5.52795 5.53985 5.54380 5.55767 5.56338 5.56832 5.61243 5.68045 49.72055 49.72897 49.74915 49.76534 49.77116 49.78146 49.78656 49.79988 49.82169 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 -0.628305 0.309785 0.308919 0.441187 0.400923 0.315189 -0.716407 0.429232 -0.609151 0.501422 0.316703 0.463328 -0.700090 0.312450 -0.759023 0.462212 -0.697110 0.395937 -0.681816 0.378183 0.334850 -0.688489 0.342235 0.360267 -0.895591 0.542290 0.438510 0.322359 1.00000 -2.66463194e-01 1.50516485e-01 -2.10606278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6773 0.3826 -0.5353 0.9443 -3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183 21.0610 -5.6903 -15.3708 0.5675 -1.4297 0.8183 -128.3223 45.1152 -7.5918 24.1054 -45.7479 -2.0569 14.9123 -16.8498 -7.5125 -0.7385 -532.3229 -642.4628 -408.6958 178.5414 -204.2385 -50.2669 -14.4721 45.0128 -0.1712 -234.1400 -258.9594 -132.4607 -10.4813 52.8127 -27.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6610775 6.826E-9 5.248E-6 -1.0108175,-7.5517881,8.5626057,-3.4771309,6.4716372,-8.8802691 C01 [X(H19O9)] 0.0063124 -0.1047155 -0.3563814 0.000010652 -0.000010901 0.000011633 0.000000253 0.000010259 -0.000006319 -0.000012006 -0.000001878 -0.000004530 -0.000001545 -0.000003352 -0.000008955 -0.000000600 -0.000005304 -0.000001290 0.000002304 -0.000000078 0.000000138 0.000000701 0.000003330 -0.000010551 -0.000002095 -0.000001147 0.000002387 -0.000006299 -0.000000697 0.000007559 -0.000000573 -0.000002062 -0.000011159 0.000002983 0.000004043 0.000001917 0.000007676 0.000004520 0.000000105 0.000000803 0.000000701 0.000011435 0.000002859 0.000005122 -0.000004538 -0.000003987 0.000005231 -0.000005155 0.000002245 -0.000000494 0.000003693 0.000002011 -0.000000253 -0.000000680 -0.000002124 -0.000000765 0.000000247 0.000009403 0.000002877 -0.000003376 -0.000008724 -0.000000721 0.000011145 -0.000002986 -0.000003650 0.000001560 0.000003248 -0.000004468 -0.000003608 -0.000004703 0.000000994 -0.000002237 0.000000375 0.000001614 0.000006717 -0.000002763 0.000001224 -0.000012804 -0.000001197 -0.000001203 0.000004454 0.000002949 -0.000000946 0.000008367 0.000001143 -0.000001995 0.000003847 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:-2.3449,1.7451,-3.3664;-3.2287,1.4911,-3.6529;-2.164,2.6053,-3.76;1.2768,1.2263,.2879;-1.5477,-.9824,-.6538;2.4041,-2.3873,2.1888;-.7768,-1.5039,2.4347;-1.2095,-1.6628,1.555;.372,1.6742,.2506;-.1103,1.5532,1.1505;-1.239,-2.0505,3.0802;-.1675,1.2324,-.5127;-1.8119,-1.6651,-.0068;-2.0962,-2.4387,-.5024;2.5771,.2953,.2517;2.442,-.4371,.9173;1.9676,-1.5469,2.0202;1.0195,-1.6526,2.2404;-.8305,1.2088,2.4087;-.8784,.2522,2.6304;-.8964,1.7356,3.2106;1.5998,-.5709,-2.2712;2.1219,-.8576,-3.026;2.2068,-.3756,-1.5377;-.7882,.4012,-1.6049;-1.3471,.8863,-2.2547;-.0088,.0217,-2.0766;3.4211,.7158,.4538; Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF85 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:-2.3449,1.7451,-3.3664;-3.2287,1.4911,-3.6529;-2.164,2.6053,-3.76;1.2768,1.2263,.2879;-1.5477,-.9824,-.6538;2.4041,-2.3873,2.1888;-.7768,-1.5039,2.4347;-1.2095,-1.6628,1.555;.372,1.6742,.2506;-.1103,1.5532,1.1505;-1.239,-2.0505,3.0802;-.1675,1.2324,-.5127;-1.8119,-1.6651,-.0068;-2.0962,-2.4387,-.5024;2.5771,.2953,.2517;2.442,-.4371,.9173;1.9676,-1.5469,2.0202;1.0195,-1.6526,2.2404;-.8305,1.2088,2.4087;-.8784,.2522,2.6304;-.8964,1.7356,3.2106;1.5998,-.5709,-2.2712;2.1219,-.8576,-3.026;2.2068,-.3756,-1.5377;-.7882,.4012,-1.6049;-1.3471,.8863,-2.2547;-.0088,.0217,-2.0766;3.4211,.7158,.4538; Optimization basicity/ CONF85 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/CONF85/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9631 1.7232 1.0103 1.5997 0.9769 1.8427 0.9619 0.9932 0.9639 1.8129 1.7699 1.674 1.0281 1.0339 1.4901 1.5063 0.9617 0.9988 0.9644 1.635 0.979 0.9831 0.9617 0.9615 0.972 1.7253 0.9848 0.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 7 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 106.6419 126.2877 126.8695 107.0706 108.8798 103.3984 120.0218 117.4613 98.6344 109.6144 107.7634 110.556 121.3093 107.5044 126.033 107.56 116.9283 107.3628 125.4223 107.8038 120.3982 116.0321 127.6227 109.9826 159.6728 108.2506 134.2069 115.3525 102.1194 118.4573 106.4714 116.1333 103.4864 108.7934 157.267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 13 7 9 9 15 7 1 9 13 7 9 9 15 7 1 4 5 8 10 12 16 18 26 4 5 8 10 12 16 18 26 15 25 13 19 25 17 17 25 15 25 13 19 25 17 17 25 7 6 4 5 6 5 3 23 7 6 4 5 6 5 3 23 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.0057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3964 169.9044 173.8679 171.1908 172.357 168.2347 181.1127 172.1257 185.9774 182.694 177.0539 183.8262 185.5348 174.5135 179.8049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 8 11 18 4 4 28 28 10 21 23 23 24 5 12 26 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 15 15 15 15 19 19 22 22 22 25 25 25 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 20 20 20 17 17 17 17 20 20 24 27 27 27 27 27 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 19 19 19 6 18 6 18 7 7 27 25 25 22 22 22 -10.1211 -131.6146 111.9157 163.4418 41.9483 -74.5213 164.9891 -44.5896 -61.071 89.3504 40.4384 -169.1402 -95.616 57.5981 30.1748 -176.6111 158.653 -48.1328 24.4327 -97.612 -92.98 144.9753 -53.2715 95.5384 63.0672 -148.1229 88.6135 -139.4616 -20.5929 -28.5327 103.3923 -137.7391 -13.3349 -141.4062 93.3558 -166.9951 64.9337 -60.3044 -44.7348 -162.3725 67.1426 167.5238 19.7396 -67.0127 145.2032 -13.6889 -167.9142 165.6217 -174.257 -13.4647 -78.0183 29.2023 153.2632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00016 0.00040 0.00052 0.00054 0.00063 0.00068 0.00090 0.00116 0.00159 0.00275 0.00373 0.00462 0.00520 0.00614 0.00658 0.00792 0.00839 0.00934 0.01069 0.01085 0.01111 0.01192 0.01238 0.01263 0.01351 0.01445 0.01578 0.01589 0.01601 0.01625 0.01724 0.01774 0.01824 0.01913 0.01997 0.02203 0.02255 0.02498 0.02587 0.02760 0.02949 0.03078 0.03252 0.03491 0.03923 0.04598 0.05488 0.05544 0.05786 0.06621 0.07174 0.07880 0.08194 0.08308 0.10376 0.10556 0.12494 0.30049 0.33485 0.38148 0.40236 0.42205 0.44278 0.45221 0.46267 0.47127 0.47560 0.47845 0.52184 0.53388 0.53498 0.53525 0.54007 0.54118 0.54190 0.54206 0.54454 Angle between quadratic step and forces= 80.56 degrees. 1 2 0.00069067 0.00000077 0.00000088 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 1.82005 1.82002 3.25633 1.90913 3.02291 1.84617 3.48219 1.81767 1.87679 1.82145 3.42589 3.34461 3.16334 1.94287 1.95385 2.81595 2.84654 1.81739 1.88750 1.82247 3.08972 1.85013 1.85771 1.81742 1.81702 1.83674 3.26029 1.86100 1.86504 1.86125 2.20414 2.21429 1.86873 1.90031 1.80464 2.09478 2.05009 1.72150 1.91313 1.88083 1.92957 2.11725 1.87631 2.19969 1.87728 2.04078 1.87383 2.18903 1.88153 2.10134 2.02514 2.22744 1.91956 2.78682 1.88933 2.34235 2.01328 1.78232 2.06747 1.85828 2.02691 1.80618 1.89880 2.74483 3.03697 2.95652 2.96539 3.03457 2.98784 3.00820 2.93625 3.16101 3.00416 3.24592 3.18861 3.09017 3.20837 3.23819 3.04583 3.13819 -0.17665 -2.29711 1.95330 2.85260 0.73214 -1.30064 2.87960 -0.77823 -1.06589 1.55946 0.70578 -2.95205 -1.66881 1.00528 0.52665 -3.08244 2.76902 -0.84008 0.42643 -1.70365 -1.62281 2.53030 -0.92976 1.66746 1.10073 -2.58523 1.54660 -2.43406 -0.35941 -0.49799 1.80454 -2.40400 -0.23274 -2.46800 1.62937 -2.91461 1.13331 -1.05251 -0.78077 -2.83394 1.17186 2.92384 0.34452 -1.16959 2.53427 -0.23892 -2.93066 2.89064 -3.04136 -0.23500 -1.36168 0.50968 2.67495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 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3.02267 1.84617 3.48225 1.81767 1.87679 1.82145 3.42585 3.34465 3.16325 1.94276 1.95382 2.81615 2.84658 1.81739 1.88754 1.82248 3.08948 1.85014 1.85769 1.81740 1.81702 1.83675 3.26020 1.86099 1.86505 1.86110 2.20420 2.21436 1.86878 1.90031 1.80476 2.09451 2.04997 1.72177 1.91307 1.88077 1.92959 2.11704 1.87616 2.19951 1.87740 2.04079 1.87378 2.18903 1.88157 2.10126 2.02569 2.22831 1.91967 2.78627 1.88933 2.34166 2.01310 1.78227 2.06737 1.85830 2.02698 1.80611 1.89892 2.74505 3.03696 2.95683 2.96521 3.03475 2.98769 3.00824 2.93628 3.16113 3.00430 3.24579 3.18851 3.08983 3.20832 3.23793 3.04587 3.13811 -0.17887 -2.29916 1.95119 2.85000 0.72971 -1.30312 2.88013 -0.77925 -1.06568 1.55813 0.70630 -2.95308 -1.66788 1.00604 0.52742 -3.08185 2.76972 -0.83955 0.42682 -1.70325 -1.62242 2.53070 -0.93024 1.67039 1.10015 -2.58240 1.54679 -2.43398 -0.35920 -0.49766 1.80475 -2.40365 -0.23318 -2.46848 1.62887 -2.91391 1.13398 -1.05186 -0.78222 -2.83547 1.17053 2.92278 0.34366 -1.17052 2.53354 -0.23730 -2.93216 2.88775 -3.03923 -0.23657 -1.36085 0.51042 2.67580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003147 0.000691 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.735027e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 599.8135454867 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) -0.0235375238 0.000000 0.963129 0.000000 0.963111 1.544833 0.000000 5.171105 5.991652 5.488728 0.000000 3.928477 4.235387 4.785342 3.707145 0.000000 8.395896 8.994261 9.010100 4.235813 5.066699 0.000000 6.831387 7.213942 7.561987 4.034824 3.225720 3.310479 0.000000 6.092903 6.414592 6.883085 4.016703 2.335865 3.739603 0.993155 0.000000 4.524367 5.313803 4.835616 1.010267 3.400134 4.937783 4.023715 3.916412 0.000000 5.043081 5.727213 5.425580 1.665839 3.427983 4.788348 3.382225 3.422700 1.028123 0.000000 7.562309 7.863649 8.325868 4.986308 3.896036 3.765648 0.963870 1.573981 4.947253 4.240838 0.000000 3.625980 4.393045 4.051613 1.651365 2.613437 5.197439 4.067644 3.707201 1.033932 1.694859 4.983423 0.000000 4.816657 5.026213 5.696148 4.241059 0.976950 4.808033 2.656766 1.673966 3.998298 3.819965 3.163299 3.369720 0.000000 5.076249 5.162490 6.004828 5.043188 1.563501 5.243922 3.352801 2.370888 4.855413 4.755122 3.704119 4.146878 0.961722 0.000000 6.278467 7.098113 6.626275 1.599654 4.412075 3.313394 4.387644 4.457679 2.600738 3.100423 5.297708 2.999194 4.813816 5.466547 0.000000 6.784333 7.534048 7.235214 2.126182 4.322466 2.328409 3.715045 3.904160 3.030988 3.245036 4.564103 3.411965 4.523000 5.159228 0.998823 0.000000 7.645326 8.271358 8.229298 3.341953 4.452684 0.961871 2.775860 3.213016 4.006604 3.832116 3.414551 4.324195 4.290346 4.865528 2.625438 1.635010 0.000000 7.368890 7.915914 8.016805 3.488048 3.926375 1.568313 1.812901 2.331992 3.930166 3.569584 2.442173 4.160749 3.614822 4.224781 3.189913 2.291675 0.979047 0.000000 5.994432 6.524924 6.463832 2.989795 3.833374 4.841776 2.713306 3.019697 2.513983 1.490134 3.352711 2.995847 3.880315 4.835330 4.135124 3.955090 3.946408 3.411502 0.000000 6.351437 6.821919 6.930088 3.328794 3.571866 4.235219 1.769894 2.221151 3.041195 2.114877 2.373808 3.368275 3.391486 4.305605 4.195331 3.799370 3.421842 2.717087 0.983057 0.000000 6.734641 7.253114 7.138056 3.677503 4.769253 5.379183 3.333293 3.793253 3.220861 2.212498 3.803876 3.827237 4.770202 5.714098 4.784851 4.596167 4.516014 4.011479 0.961735 1.592958 0.000000 4.703642 5.429100 5.144963 3.143743 3.562574 4.882435 5.353904 4.870721 3.592677 4.375410 6.235802 3.076850 4.238398 4.503098 2.840806 3.300558 4.416342 4.675642 5.565528 5.553776 6.449860 0.000000 5.181005 5.876934 5.558719 4.004819 4.371373 5.441878 6.216077 5.721180 4.495347 5.313923 7.071361 3.990678 5.024153 5.163456 3.504169 3.978525 5.095399 5.438984 6.520939 6.498320 7.397945 0.961523 0.000000 5.344196 6.124037 5.738338 2.600712 3.904611 4.239419 5.094609 4.784624 3.281182 4.039276 6.000302 3.045211 4.489569 4.883087 1.946500 2.466964 3.753367 4.161080 5.225866 5.223562 6.052523 0.971960 1.566715 0.000000 2.707855 3.367232 3.375694 2.920256 1.842697 5.688494 4.466279 3.797672 2.531751 3.062502 5.306962 1.506324 2.805514 3.315261 3.844940 4.183139 4.952869 4.719357 4.094269 4.238840 4.998134 2.662989 3.474621 3.094892 0.000000 1.723176 2.421040 2.426608 3.669490 2.468759 6.673254 5.294170 4.585878 3.138911 3.683695 6.090737 2.132047 3.431913 3.832324 4.693640 5.115653 5.931435 5.679122 4.702995 4.948272 5.549221 3.287472 3.958504 3.838832 0.984800 0.000000 3.176675 3.874482 3.762109 2.948666 2.323977 5.460727 4.823836 4.179463 2.879529 3.573508 5.692118 1.984055 3.221866 3.590150 3.490347 3.896206 4.811511 4.743165 4.711951 4.792196 5.628478 1.725269 2.492870 2.314585 0.986937 1.603156 0.000000 6.992934 7.854073 7.247043 2.210499 5.366571 3.697810 5.145282 5.321000 3.202641 3.695663 6.022226 3.752218 5.767587 6.427003 0.964412 1.581980 3.112306 3.816984 4.705465 4.841358 5.223103 3.521125 4.033878 2.575172 4.696380 5.486412 4.318446 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:-4.3969,-.7324,.2729;-4.8984,-1.4242,-.1716;-4.9579,-.3957,.9797;.3142,1.0675,1.4159;-.8324,-1.1496,-1.325;3.6164,1.2732,-1.2289;2.2875,-1.7183,-.7348;1.4214,-1.7544,-1.2195;-.2229,.2629,1.7072;.4007,-.5473,1.8163;2.8472,-2.4109,-1.1037;-.9341,.0782,.9798;-.1478,-1.6639,-1.7954;-.4171,-1.7296,-2.7163;1.1077,2.2571,.699;1.8754,1.8523,.2046;3.0146,.9542,-.5498;2.8706,-.002,-.7025;1.3149,-1.7239,1.7982;1.8136,-1.8699,.9637;1.7945,-2.1061,2.5389;-1.1331,2.3889,-1.0421;-1.4775,3.171,-1.483;-.3367,2.6444,-.547;-1.8246,-.0505,-.2283;-2.7638,-.2881,-.0514;-1.7951,.8491,-.6329;1.4646,2.9492,1.2679; 0.8194074 0.5091873 0.4350773 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= 2.06D-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 -688.661077501135 -688.661077501 1 6.864482268475e+02 -2.815792924842e+03 8.408936125308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1210576687. 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= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.52D+01 1.33D+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= 1.09D+00 1.80D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.95D-03 1.13D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.56D-05 7.32D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D-08 3.92D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.96D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.97D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.861 -0.376 75.716 0.275 0.063 71.008 89.487 -0.606 87.164 0.148 1.124 85.484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7845.700S Wed Aug 2 22:38:22 2023 -19.31242 -19.27883 -19.27069 -19.27043 -19.26770 -19.26678 -19.25559 -19.25534 -19.25117 -1.21942 -1.16776 -1.16497 -1.16398 -1.15472 -1.15077 -1.14033 -1.14014 -1.13368 -0.72486 -0.71566 -0.69484 -0.69133 -0.68771 -0.68051 -0.67876 -0.67112 -0.67039 -0.66646 -0.58975 -0.56904 -0.56716 -0.54924 -0.52945 -0.52643 -0.51876 -0.51596 -0.50396 -0.48008 -0.47344 -0.46982 -0.46535 -0.46181 -0.45126 -0.44935 -0.44586 -0.12729 -0.10218 -0.09453 -0.07805 -0.07392 -0.06008 -0.05079 -0.03227 -0.01645 -0.01286 -0.00858 -0.00489 -0.00047 0.01155 0.01305 0.01656 0.02186 0.02713 0.03695 0.03865 0.05455 0.06095 0.06815 0.07306 0.08050 0.08580 0.08834 0.09098 0.09953 0.10604 0.11465 0.11848 0.12454 0.12875 0.13275 0.14054 0.14285 0.14986 0.15741 0.15997 0.16422 0.17015 0.17513 0.17997 0.18442 0.18571 0.21745 0.22998 0.24183 0.25206 0.25755 0.29031 0.32220 0.33317 0.36557 0.37140 0.38322 0.39172 0.39923 0.40134 0.40354 0.40784 0.42304 0.43423 0.44047 0.45384 0.46307 0.47713 0.48117 0.49441 0.50099 0.52457 0.53987 0.55645 0.77467 0.79549 0.80601 0.82190 0.82742 0.83884 0.84539 0.85308 0.87183 0.87705 0.88910 0.89370 0.89574 0.90174 0.91712 0.92274 0.92898 0.93111 0.94086 0.95011 0.95150 0.96712 0.97711 0.99246 0.99404 1.01624 1.03322 1.06520 1.09241 1.10704 1.12237 1.14231 1.14851 1.15392 1.15975 1.17616 1.18953 1.20238 1.20903 1.23090 1.24507 1.24986 1.27297 1.28372 1.30007 1.30860 1.32132 1.33369 1.34063 1.36080 1.37053 1.37985 1.38928 1.39928 1.40561 1.41838 1.46122 1.47789 1.48499 1.49256 1.51004 1.51642 1.53225 1.54961 1.55805 1.58855 1.61149 1.65095 1.68311 1.72606 1.72967 1.76794 1.78899 1.84901 1.88589 1.89502 1.89836 1.91095 1.91410 1.92371 1.94664 2.00484 2.08929 2.10829 2.13589 2.16102 2.17592 2.18113 2.19688 2.21982 2.24294 2.25051 2.26811 2.29056 2.33167 2.34427 2.34917 2.37041 2.43072 2.44257 2.44660 2.50806 2.52995 2.55171 2.57542 2.59964 2.62533 2.65208 2.66977 2.67835 2.68047 2.71241 2.93587 2.94672 2.95179 2.97060 2.97356 2.98462 2.98598 3.00143 3.00726 3.01069 3.01493 3.02423 3.03152 3.03728 3.04295 3.07444 3.13048 3.14512 3.15461 3.16357 3.17202 3.18888 3.19709 3.20119 3.21154 3.23651 3.46881 3.55856 3.56542 3.57318 3.59393 3.59987 3.61274 3.61788 3.62903 3.70073 3.72122 3.73029 3.76014 3.76551 3.77741 3.78319 3.79903 3.80356 3.81339 4.79655 4.81498 4.82788 4.83588 4.84086 4.86728 4.90575 4.91136 4.97882 5.20330 5.24018 5.24280 5.24642 5.25840 5.31804 5.32622 5.36916 5.48778 5.52060 5.52795 5.53985 5.54380 5.55767 5.56338 5.56832 5.61243 5.68045 49.72055 49.72897 49.74915 49.76534 49.77116 49.78146 49.78656 49.79988 49.82169 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 -0.628305 0.309785 0.308919 0.441186 0.400923 0.315189 -0.716407 0.429232 -0.609151 0.501422 0.316704 0.463328 -0.700090 0.312450 -0.759023 0.462212 -0.697110 0.395937 -0.681816 0.378183 0.334851 -0.688489 0.342235 0.360267 -0.895591 0.542290 0.438510 0.322359 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 -0.009601 0.029528 0.796786 0.013283 0.025548 0.014016 0.031218 0.014013 0.085209 1.00000 -2.66463274e-01 1.50516701e-01 -2.10605605e-01 8.08611660e+01 -3.75713979e-01 7.57158076e+01 2.74884699e-01 6.27111363e-02 7.10082390e+01 -3.7784 -0.0010 -0.0004 0.0003 2.5145 3.2969 27.7885 32.6846 42.2233 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 27.7818 32.6819 42.2233 45.4840 51.5297 62.1452 68.4266 78.8181 86.1030 94.9780 114.8297 142.0095 155.0462 159.0617 166.8566 176.5497 188.0059 194.6945 202.4687 218.6710 251.5138 272.0608 287.0602 310.2286 318.4772 341.7830 363.5295 368.3509 396.0605 415.7646 450.5941 492.0517 504.8163 525.4088 534.7048 573.7661 589.7413 632.8504 704.5724 748.5617 769.6279 796.6162 880.3073 914.0498 935.7031 984.1072 1049.8551 1057.9182 1364.8287 1626.1191 1636.2333 1638.1185 1653.2475 1657.1883 1667.8271 1670.3038 1680.4035 1737.7919 1803.1435 2523.0288 2702.4531 2996.0651 3196.5679 3276.4253 3406.8526 3450.0488 3459.4243 3552.6296 3589.2051 3676.3416 3815.7828 3847.2582 3854.6000 3883.1063 3885.9433 3886.8932 3894.6031 3911.8048 4.3385 4.9570 4.9093 5.2932 4.7736 5.1808 1.0754 5.0268 6.1847 4.4637 5.2355 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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/ CONF85 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 45 599.8135454867 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) -0.0235375238 0.000000 0.963129 0.000000 0.963111 1.544833 0.000000 5.171105 5.991652 5.488728 0.000000 3.928477 4.235387 4.785342 3.707145 0.000000 8.395896 8.994261 9.010100 4.235813 5.066699 0.000000 6.831387 7.213942 7.561987 4.034824 3.225720 3.310479 0.000000 6.092903 6.414592 6.883085 4.016703 2.335865 3.739603 0.993155 0.000000 4.524367 5.313803 4.835616 1.010267 3.400134 4.937783 4.023715 3.916412 0.000000 5.043081 5.727213 5.425580 1.665839 3.427983 4.788348 3.382225 3.422700 1.028123 0.000000 7.562309 7.863649 8.325868 4.986308 3.896036 3.765648 0.963870 1.573981 4.947253 4.240838 0.000000 3.625980 4.393045 4.051613 1.651365 2.613437 5.197439 4.067644 3.707201 1.033932 1.694859 4.983423 0.000000 4.816657 5.026213 5.696148 4.241059 0.976950 4.808033 2.656766 1.673966 3.998298 3.819965 3.163299 3.369720 0.000000 5.076249 5.162490 6.004828 5.043188 1.563501 5.243922 3.352801 2.370888 4.855413 4.755122 3.704119 4.146878 0.961722 0.000000 6.278467 7.098113 6.626275 1.599654 4.412075 3.313394 4.387644 4.457679 2.600738 3.100423 5.297708 2.999194 4.813816 5.466547 0.000000 6.784333 7.534048 7.235214 2.126182 4.322466 2.328409 3.715045 3.904160 3.030988 3.245036 4.564103 3.411965 4.523000 5.159228 0.998823 0.000000 7.645326 8.271358 8.229298 3.341953 4.452684 0.961871 2.775860 3.213016 4.006604 3.832116 3.414551 4.324195 4.290346 4.865528 2.625438 1.635010 0.000000 7.368890 7.915914 8.016805 3.488048 3.926375 1.568313 1.812901 2.331992 3.930166 3.569584 2.442173 4.160749 3.614822 4.224781 3.189913 2.291675 0.979047 0.000000 5.994432 6.524924 6.463832 2.989795 3.833374 4.841776 2.713306 3.019697 2.513983 1.490134 3.352711 2.995847 3.880315 4.835330 4.135124 3.955090 3.946408 3.411502 0.000000 6.351437 6.821919 6.930088 3.328794 3.571866 4.235219 1.769894 2.221151 3.041195 2.114877 2.373808 3.368275 3.391486 4.305605 4.195331 3.799370 3.421842 2.717087 0.983057 0.000000 6.734641 7.253114 7.138056 3.677503 4.769253 5.379183 3.333293 3.793253 3.220861 2.212498 3.803876 3.827237 4.770202 5.714098 4.784851 4.596167 4.516014 4.011479 0.961735 1.592958 0.000000 4.703642 5.429100 5.144963 3.143743 3.562574 4.882435 5.353904 4.870721 3.592677 4.375410 6.235802 3.076850 4.238398 4.503098 2.840806 3.300558 4.416342 4.675642 5.565528 5.553776 6.449860 0.000000 5.181005 5.876934 5.558719 4.004819 4.371373 5.441878 6.216077 5.721180 4.495347 5.313923 7.071361 3.990678 5.024153 5.163456 3.504169 3.978525 5.095399 5.438984 6.520939 6.498320 7.397945 0.961523 0.000000 5.344196 6.124037 5.738338 2.600712 3.904611 4.239419 5.094609 4.784624 3.281182 4.039276 6.000302 3.045211 4.489569 4.883087 1.946500 2.466964 3.753367 4.161080 5.225866 5.223562 6.052523 0.971960 1.566715 0.000000 2.707855 3.367232 3.375694 2.920256 1.842697 5.688494 4.466279 3.797672 2.531751 3.062502 5.306962 1.506324 2.805514 3.315261 3.844940 4.183139 4.952869 4.719357 4.094269 4.238840 4.998134 2.662989 3.474621 3.094892 0.000000 1.723176 2.421040 2.426608 3.669490 2.468759 6.673254 5.294170 4.585878 3.138911 3.683695 6.090737 2.132047 3.431913 3.832324 4.693640 5.115653 5.931435 5.679122 4.702995 4.948272 5.549221 3.287472 3.958504 3.838832 0.984800 0.000000 3.176675 3.874482 3.762109 2.948666 2.323977 5.460727 4.823836 4.179463 2.879529 3.573508 5.692118 1.984055 3.221866 3.590150 3.490347 3.896206 4.811511 4.743165 4.711951 4.792196 5.628478 1.725269 2.492870 2.314585 0.986937 1.603156 0.000000 6.992934 7.854073 7.247043 2.210499 5.366571 3.697810 5.145282 5.321000 3.202641 3.695663 6.022226 3.752218 5.767587 6.427003 0.964412 1.581980 3.112306 3.816984 4.705465 4.841358 5.223103 3.521125 4.033878 2.575172 4.696380 5.486412 4.318446 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:-4.3969,-.7324,.2729;-4.8984,-1.4242,-.1716;-4.9579,-.3957,.9797;.3142,1.0675,1.4159;-.8324,-1.1496,-1.325;3.6164,1.2732,-1.2289;2.2875,-1.7183,-.7348;1.4214,-1.7544,-1.2195;-.2229,.2629,1.7072;.4007,-.5473,1.8163;2.8472,-2.4109,-1.1037;-.9341,.0782,.9798;-.1478,-1.6639,-1.7954;-.4171,-1.7296,-2.7163;1.1077,2.2571,.699;1.8754,1.8523,.2046;3.0146,.9542,-.5498;2.8706,-.002,-.7025;1.3149,-1.7239,1.7982;1.8136,-1.8699,.9637;1.7945,-2.1061,2.5389;-1.1331,2.3889,-1.0421;-1.4775,3.171,-1.483;-.3367,2.6444,-.547;-1.8246,-.0505,-.2283;-2.7638,-.2881,-.0514;-1.7951,.8491,-.6329;1.4646,2.9492,1.2679; 0.8194074 0.5091873 0.4350773 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= 2.06D-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 -688.661077501124 -688.661077501 1 6.864482342965e+02 -2.815792927992e+03 8.408936082316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT117.400S Wed Aug 2 22:38:30 2023 -19.31242 -19.27883 -19.27069 -19.27043 -19.26770 -19.26678 -19.25559 -19.25534 -19.25117 -1.21942 -1.16776 -1.16497 -1.16398 -1.15472 -1.15077 -1.14033 -1.14014 -1.13368 -0.72486 -0.71566 -0.69484 -0.69133 -0.68771 -0.68051 -0.67876 -0.67112 -0.67039 -0.66646 -0.58975 -0.56904 -0.56716 -0.54924 -0.52945 -0.52643 -0.51876 -0.51596 -0.50396 -0.48008 -0.47344 -0.46982 -0.46535 -0.46181 -0.45126 -0.44935 -0.44586 -0.12729 -0.10218 -0.09453 -0.07805 -0.07392 -0.06008 -0.05079 -0.03227 -0.01645 -0.01286 -0.00858 -0.00489 -0.00047 0.01155 0.01305 0.01656 0.02186 0.02713 0.03695 0.03865 0.05455 0.06095 0.06815 0.07306 0.08050 0.08580 0.08834 0.09098 0.09953 0.10604 0.11465 0.11848 0.12454 0.12875 0.13275 0.14054 0.14285 0.14986 0.15741 0.15997 0.16422 0.17015 0.17513 0.17997 0.18442 0.18571 0.21745 0.22998 0.24183 0.25206 0.25755 0.29031 0.32220 0.33317 0.36557 0.37140 0.38322 0.39172 0.39923 0.40134 0.40354 0.40784 0.42304 0.43423 0.44047 0.45384 0.46307 0.47713 0.48117 0.49441 0.50099 0.52457 0.53987 0.55645 0.77467 0.79549 0.80601 0.82190 0.82742 0.83884 0.84539 0.85308 0.87183 0.87705 0.88910 0.89370 0.89574 0.90174 0.91712 0.92274 0.92898 0.93111 0.94086 0.95011 0.95150 0.96712 0.97711 0.99246 0.99404 1.01624 1.03322 1.06520 1.09241 1.10704 1.12237 1.14231 1.14851 1.15392 1.15975 1.17616 1.18953 1.20238 1.20903 1.23090 1.24507 1.24986 1.27297 1.28372 1.30007 1.30860 1.32132 1.33369 1.34063 1.36080 1.37053 1.37985 1.38928 1.39928 1.40561 1.41838 1.46122 1.47789 1.48499 1.49256 1.51004 1.51642 1.53225 1.54961 1.55805 1.58855 1.61149 1.65095 1.68311 1.72606 1.72967 1.76794 1.78899 1.84901 1.88589 1.89502 1.89836 1.91095 1.91410 1.92371 1.94664 2.00484 2.08929 2.10829 2.13589 2.16102 2.17592 2.18113 2.19688 2.21982 2.24294 2.25051 2.26811 2.29056 2.33167 2.34427 2.34917 2.37041 2.43072 2.44257 2.44660 2.50806 2.52995 2.55171 2.57542 2.59964 2.62533 2.65208 2.66977 2.67835 2.68047 2.71241 2.93587 2.94672 2.95179 2.97060 2.97356 2.98462 2.98598 3.00143 3.00726 3.01069 3.01493 3.02423 3.03152 3.03728 3.04295 3.07444 3.13048 3.14512 3.15461 3.16357 3.17202 3.18888 3.19709 3.20119 3.21154 3.23651 3.46881 3.55856 3.56542 3.57318 3.59393 3.59987 3.61274 3.61788 3.62903 3.70073 3.72122 3.73029 3.76014 3.76551 3.77741 3.78319 3.79903 3.80356 3.81339 4.79655 4.81498 4.82788 4.83588 4.84086 4.86728 4.90575 4.91136 4.97882 5.20330 5.24018 5.24280 5.24642 5.25840 5.31804 5.32622 5.36916 5.48778 5.52060 5.52795 5.53985 5.54380 5.55767 5.56338 5.56832 5.61243 5.68045 49.72055 49.72897 49.74915 49.76534 49.77116 49.78146 49.78656 49.79988 49.82169 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 -0.628305 0.309785 0.308919 0.441187 0.400923 0.315189 -0.716407 0.429231 -0.609151 0.501422 0.316703 0.463328 -0.700090 0.312450 -0.759023 0.462212 -0.697111 0.395937 -0.681816 0.378183 0.334850 -0.688489 0.342235 0.360267 -0.895591 0.542290 0.438510 0.322359 1.00000 -0.6773 0.3826 -0.5353 0.9443 -3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183 21.0610 -5.6903 -15.3708 0.5675 -1.4297 0.8183 -128.3223 45.1152 -7.5918 24.1054 -45.7479 -2.0569 14.9123 -16.8498 -7.5125 -0.7385 -532.3228 -642.4628 -408.6957 178.5415 -204.2385 -50.2669 -14.4721 45.0128 -0.1712 -234.1400 -258.9594 -132.4607 -10.4813 52.8127 -27.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6610775 RMSD=3.192e-09 Dipole=0.0063124,-0.1047155,-0.3563815 Quadrupole=-1.0108184,-7.5517888,8.5626072,-3.4771313,6.471637,-8.8802704 PG=C01 [X(H19O9)] 0 -2.3449489163 1.7451266799 -3.3664002215 0 -3.2286842843 1.4911121521 -3.6529403079 0 -2.1639885313 2.6053294996 -3.7599572603 0 1.2767875921 1.2262804817 0.2879333315 0 -1.5477136524 -0.9823835694 -0.6538310182 0 2.4041069569 -2.3872747217 2.188849668 0 -0.7768420474 -1.5038793857 2.4347072008 0 -1.2094812968 -1.6628300565 1.5549827167 0 0.3720178779 1.6742084857 0.2506371299 0 -0.1103324936 1.5532446614 1.1504944557 0 -1.2389989074 -2.0505185145 3.0801853715 0 -0.1674802631 1.2323627597 -0.5127296696 0 -1.8118812316 -1.6650551455 -0.0068337674 0 -2.0962498876 -2.4386508596 -0.5024070732 0 2.5770951836 0.295270177 0.2516853128 0 2.4420103434 -0.4370888282 0.9173048445 0 1.9675601839 -1.5469252568 2.0202185207 0 1.0194733069 -1.6526091132 2.2404343284 0 -0.8305343482 1.20877094 2.4087260026 0 -0.8784458087 0.2522280406 2.6303803457 0 -0.8963672741 1.7356498894 3.210598063 0 1.5997871368 -0.570861636 -2.2711823366 0 2.1219280857 -0.8575502012 -3.0259709764 0 2.2068339433 -0.3755771849 -1.5376534873 0 -0.7882436206 0.4011777002 -1.6048811899 0 -1.3470781381 0.8862546265 -2.2546774186 0 -0.0087847036 0.0217496338 -2.0766046163 0 3.4211298976 0.7157990466 0.453801278 Gaussian 16 2-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:-2.3449,1.7451,-3.3664;-3.2287,1.4911,-3.6529;-2.164,2.6053,-3.76;1.2768,1.2263,.2879;-1.5477,-.9824,-.6538;2.4041,-2.3873,2.1888;-.7768,-1.5039,2.4347;-1.2095,-1.6628,1.555;.372,1.6742,.2506;-.1103,1.5532,1.1505;-1.239,-2.0505,3.0802;-.1675,1.2324,-.5127;-1.8119,-1.6651,-.0068;-2.0962,-2.4387,-.5024;2.5771,.2953,.2517;2.442,-.4371,.9173;1.9676,-1.5469,2.0202;1.0195,-1.6526,2.2404;-.8305,1.2088,2.4087;-.8784,.2522,2.6304;-.8964,1.7356,3.2106;1.5998,-.5709,-2.2712;2.1219,-.8576,-3.026;2.2068,-.3756,-1.5377;-.7882,.4012,-1.6049;-1.3471,.8863,-2.2547;-.0088,.0217,-2.0766;3.4211,.7158,.4538; 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/ CONF85 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 45 599.8135454867 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) -0.0235375238 0.000000 0.963129 0.000000 0.963111 1.544833 0.000000 5.171105 5.991652 5.488728 0.000000 3.928477 4.235387 4.785342 3.707145 0.000000 8.395896 8.994261 9.010100 4.235813 5.066699 0.000000 6.831387 7.213942 7.561987 4.034824 3.225720 3.310479 0.000000 6.092903 6.414592 6.883085 4.016703 2.335865 3.739603 0.993155 0.000000 4.524367 5.313803 4.835616 1.010267 3.400134 4.937783 4.023715 3.916412 0.000000 5.043081 5.727213 5.425580 1.665839 3.427983 4.788348 3.382225 3.422700 1.028123 0.000000 7.562309 7.863649 8.325868 4.986308 3.896036 3.765648 0.963870 1.573981 4.947253 4.240838 0.000000 3.625980 4.393045 4.051613 1.651365 2.613437 5.197439 4.067644 3.707201 1.033932 1.694859 4.983423 0.000000 4.816657 5.026213 5.696148 4.241059 0.976950 4.808033 2.656766 1.673966 3.998298 3.819965 3.163299 3.369720 0.000000 5.076249 5.162490 6.004828 5.043188 1.563501 5.243922 3.352801 2.370888 4.855413 4.755122 3.704119 4.146878 0.961722 0.000000 6.278467 7.098113 6.626275 1.599654 4.412075 3.313394 4.387644 4.457679 2.600738 3.100423 5.297708 2.999194 4.813816 5.466547 0.000000 6.784333 7.534048 7.235214 2.126182 4.322466 2.328409 3.715045 3.904160 3.030988 3.245036 4.564103 3.411965 4.523000 5.159228 0.998823 0.000000 7.645326 8.271358 8.229298 3.341953 4.452684 0.961871 2.775860 3.213016 4.006604 3.832116 3.414551 4.324195 4.290346 4.865528 2.625438 1.635010 0.000000 7.368890 7.915914 8.016805 3.488048 3.926375 1.568313 1.812901 2.331992 3.930166 3.569584 2.442173 4.160749 3.614822 4.224781 3.189913 2.291675 0.979047 0.000000 5.994432 6.524924 6.463832 2.989795 3.833374 4.841776 2.713306 3.019697 2.513983 1.490134 3.352711 2.995847 3.880315 4.835330 4.135124 3.955090 3.946408 3.411502 0.000000 6.351437 6.821919 6.930088 3.328794 3.571866 4.235219 1.769894 2.221151 3.041195 2.114877 2.373808 3.368275 3.391486 4.305605 4.195331 3.799370 3.421842 2.717087 0.983057 0.000000 6.734641 7.253114 7.138056 3.677503 4.769253 5.379183 3.333293 3.793253 3.220861 2.212498 3.803876 3.827237 4.770202 5.714098 4.784851 4.596167 4.516014 4.011479 0.961735 1.592958 0.000000 4.703642 5.429100 5.144963 3.143743 3.562574 4.882435 5.353904 4.870721 3.592677 4.375410 6.235802 3.076850 4.238398 4.503098 2.840806 3.300558 4.416342 4.675642 5.565528 5.553776 6.449860 0.000000 5.181005 5.876934 5.558719 4.004819 4.371373 5.441878 6.216077 5.721180 4.495347 5.313923 7.071361 3.990678 5.024153 5.163456 3.504169 3.978525 5.095399 5.438984 6.520939 6.498320 7.397945 0.961523 0.000000 5.344196 6.124037 5.738338 2.600712 3.904611 4.239419 5.094609 4.784624 3.281182 4.039276 6.000302 3.045211 4.489569 4.883087 1.946500 2.466964 3.753367 4.161080 5.225866 5.223562 6.052523 0.971960 1.566715 0.000000 2.707855 3.367232 3.375694 2.920256 1.842697 5.688494 4.466279 3.797672 2.531751 3.062502 5.306962 1.506324 2.805514 3.315261 3.844940 4.183139 4.952869 4.719357 4.094269 4.238840 4.998134 2.662989 3.474621 3.094892 0.000000 1.723176 2.421040 2.426608 3.669490 2.468759 6.673254 5.294170 4.585878 3.138911 3.683695 6.090737 2.132047 3.431913 3.832324 4.693640 5.115653 5.931435 5.679122 4.702995 4.948272 5.549221 3.287472 3.958504 3.838832 0.984800 0.000000 3.176675 3.874482 3.762109 2.948666 2.323977 5.460727 4.823836 4.179463 2.879529 3.573508 5.692118 1.984055 3.221866 3.590150 3.490347 3.896206 4.811511 4.743165 4.711951 4.792196 5.628478 1.725269 2.492870 2.314585 0.986937 1.603156 0.000000 6.992934 7.854073 7.247043 2.210499 5.366571 3.697810 5.145282 5.321000 3.202641 3.695663 6.022226 3.752218 5.767587 6.427003 0.964412 1.581980 3.112306 3.816984 4.705465 4.841358 5.223103 3.521125 4.033878 2.575172 4.696380 5.486412 4.318446 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:-4.3969,-.7324,.2729;-4.8984,-1.4242,-.1716;-4.9579,-.3957,.9797;.3142,1.0675,1.4159;-.8324,-1.1496,-1.325;3.6164,1.2732,-1.2289;2.2875,-1.7183,-.7348;1.4214,-1.7544,-1.2195;-.2229,.2629,1.7072;.4007,-.5473,1.8163;2.8472,-2.4109,-1.1037;-.9341,.0782,.9798;-.1478,-1.6639,-1.7954;-.4171,-1.7296,-2.7163;1.1077,2.2571,.699;1.8754,1.8523,.2046;3.0146,.9542,-.5498;2.8706,-.002,-.7025;1.3149,-1.7239,1.7982;1.8136,-1.8699,.9637;1.7945,-2.1061,2.5389;-1.1331,2.3889,-1.0421;-1.4775,3.171,-1.483;-.3367,2.6444,-.547;-1.8246,-.0505,-.2283;-2.7638,-.2881,-.0514;-1.7951,.8491,-.6329;1.4646,2.9492,1.2679; 0.8194074 0.5091873 0.4350773 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= 2.06D-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 -688.661077501123 -688.661077501 1 6.864482342965e+02 -2.815792927992e+03 8.408936082316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. PT3642.300S Wed Aug 2 22:42:33 2023 -19.31242 -19.27883 -19.27069 -19.27043 -19.26770 -19.26678 -19.25559 -19.25534 -19.25117 -1.21942 -1.16776 -1.16497 -1.16398 -1.15472 -1.15077 -1.14033 -1.14014 -1.13368 -0.72486 -0.71566 -0.69484 -0.69133 -0.68771 -0.68051 -0.67876 -0.67112 -0.67039 -0.66646 -0.58975 -0.56904 -0.56716 -0.54924 -0.52945 -0.52643 -0.51876 -0.51596 -0.50396 -0.48008 -0.47344 -0.46982 -0.46535 -0.46181 -0.45126 -0.44935 -0.44586 -0.12729 -0.10218 -0.09453 -0.07805 -0.07392 -0.06008 -0.05079 -0.03227 -0.01645 -0.01286 -0.00858 -0.00489 -0.00047 0.01155 0.01305 0.01656 0.02186 0.02713 0.03695 0.03865 0.05455 0.06095 0.06815 0.07306 0.08050 0.08580 0.08834 0.09098 0.09953 0.10604 0.11465 0.11848 0.12454 0.12875 0.13275 0.14054 0.14285 0.14986 0.15741 0.15997 0.16422 0.17015 0.17513 0.17997 0.18442 0.18571 0.21745 0.22998 0.24183 0.25206 0.25755 0.29031 0.32220 0.33317 0.36557 0.37140 0.38322 0.39172 0.39923 0.40134 0.40354 0.40784 0.42304 0.43423 0.44047 0.45384 0.46307 0.47713 0.48117 0.49441 0.50099 0.52457 0.53987 0.55645 0.77467 0.79549 0.80601 0.82190 0.82742 0.83884 0.84539 0.85308 0.87183 0.87705 0.88910 0.89370 0.89574 0.90174 0.91712 0.92274 0.92898 0.93111 0.94086 0.95011 0.95150 0.96712 0.97711 0.99246 0.99404 1.01624 1.03322 1.06520 1.09241 1.10704 1.12237 1.14231 1.14851 1.15392 1.15975 1.17616 1.18953 1.20238 1.20903 1.23090 1.24507 1.24986 1.27297 1.28372 1.30007 1.30860 1.32132 1.33369 1.34063 1.36080 1.37053 1.37985 1.38928 1.39928 1.40561 1.41838 1.46122 1.47789 1.48499 1.49256 1.51004 1.51642 1.53225 1.54961 1.55805 1.58855 1.61149 1.65095 1.68311 1.72606 1.72967 1.76794 1.78899 1.84901 1.88589 1.89502 1.89836 1.91095 1.91410 1.92371 1.94664 2.00484 2.08929 2.10829 2.13589 2.16102 2.17592 2.18113 2.19688 2.21982 2.24294 2.25051 2.26811 2.29056 2.33167 2.34427 2.34917 2.37041 2.43072 2.44257 2.44660 2.50806 2.52995 2.55171 2.57542 2.59964 2.62533 2.65208 2.66977 2.67835 2.68047 2.71241 2.93587 2.94672 2.95179 2.97060 2.97356 2.98462 2.98598 3.00143 3.00726 3.01069 3.01493 3.02423 3.03152 3.03728 3.04295 3.07444 3.13048 3.14512 3.15461 3.16357 3.17202 3.18888 3.19709 3.20119 3.21154 3.23651 3.46881 3.55856 3.56542 3.57318 3.59393 3.59987 3.61274 3.61788 3.62903 3.70073 3.72122 3.73029 3.76014 3.76551 3.77741 3.78319 3.79903 3.80356 3.81339 4.79655 4.81498 4.82788 4.83588 4.84086 4.86728 4.90575 4.91136 4.97882 5.20330 5.24018 5.24280 5.24642 5.25840 5.31804 5.32622 5.36916 5.48778 5.52060 5.52795 5.53985 5.54380 5.55767 5.56338 5.56832 5.61243 5.68045 49.72055 49.72897 49.74915 49.76534 49.77116 49.78146 49.78656 49.79988 49.82169 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 -0.628305 0.309785 0.308919 0.441187 0.400923 0.315189 -0.716407 0.429231 -0.609151 0.501422 0.316703 0.463328 -0.700090 0.312450 -0.759023 0.462212 -0.697111 0.395937 -0.681816 0.378183 0.334850 -0.688489 0.342235 0.360267 -0.895591 0.542290 0.438510 0.322359 1.00000 -0.6773 0.3826 -0.5353 0.9443 -3.7771 -30.5284 -40.2090 0.5675 -1.4297 0.8183 21.0610 -5.6903 -15.3708 0.5675 -1.4297 0.8183 -128.3223 45.1152 -7.5918 24.1054 -45.7479 -2.0569 14.9123 -16.8498 -7.5125 -0.7385 -532.3228 -642.4628 -408.6957 178.5415 -204.2385 -50.2669 -14.4721 45.0128 -0.1712 -234.1400 -258.9594 -132.4607 -10.4813 52.8127 -27.0880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6610775 RMSD=3.192e-09 Dipole=0.0063124,-0.1047155,-0.3563815 Quadrupole=-1.0108184,-7.5517888,8.5626072,-3.4771313,6.471637,-8.8802704 PG=C01 [X(H19O9)] 0 -2.3449489163 1.7451266799 -3.3664002215 0 -3.2286842843 1.4911121521 -3.6529403079 0 -2.1639885313 2.6053294996 -3.7599572603 0 1.2767875921 1.2262804817 0.2879333315 0 -1.5477136524 -0.9823835694 -0.6538310182 0 2.4041069569 -2.3872747217 2.188849668 0 -0.7768420474 -1.5038793857 2.4347072008 0 -1.2094812968 -1.6628300565 1.5549827167 0 0.3720178779 1.6742084857 0.2506371299 0 -0.1103324936 1.5532446614 1.1504944557 0 -1.2389989074 -2.0505185145 3.0801853715 0 -0.1674802631 1.2323627597 -0.5127296696 0 -1.8118812316 -1.6650551455 -0.0068337674 0 -2.0962498876 -2.4386508596 -0.5024070732 0 2.5770951836 0.295270177 0.2516853128 0 2.4420103434 -0.4370888282 0.9173048445 0 1.9675601839 -1.5469252568 2.0202185207 0 1.0194733069 -1.6526091132 2.2404343284 0 -0.8305343482 1.20877094 2.4087260026 0 -0.8784458087 0.2522280406 2.6303803457 0 -0.8963672741 1.7356498894 3.210598063 0 1.5997871368 -0.570861636 -2.2711823366 0 2.1219280857 -0.8575502012 -3.0259709764 0 2.2068339433 -0.3755771849 -1.5376534873 0 -0.7882436206 0.4011777002 -1.6048811899 0 -1.3470781381 0.8862546265 -2.2546774186 0 -0.0087847036 0.0217496338 -2.0766046163 0 3.4211298976 0.7157990466 0.453801278 Gaussian 16 2-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=checkguess=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:-2.3449,1.7451,-3.3664;-3.2287,1.4911,-3.6529;-2.164,2.6053,-3.76;1.2768,1.2263,.2879;-1.5477,-.9824,-.6538;2.4041,-2.3873,2.1888;-.7768,-1.5039,2.4347;-1.2095,-1.6628,1.555;.372,1.6742,.2506;-.1103,1.5532,1.1505;-1.239,-2.0505,3.0802;-.1675,1.2324,-.5127;-1.8119,-1.6651,-.0068;-2.0962,-2.4387,-.5024;2.5771,.2953,.2517;2.442,-.4371,.9173;1.9676,-1.5469,2.0202;1.0195,-1.6526,2.2404;-.8305,1.2088,2.4087;-.8784,.2522,2.6304;-.8964,1.7356,3.2106;1.5998,-.5709,-2.2712;2.1219,-.8576,-3.026;2.2068,-.3756,-1.5377;-.7882,.4012,-1.6049;-1.3471,.8863,-2.2547;-.0088,.0217,-2.0766;3.4211,.7158,.4538; 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/ CONF85 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 45 599.8135454867 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) -0.0235375238 0.000000 0.963129 0.000000 0.963111 1.544833 0.000000 5.171105 5.991652 5.488728 0.000000 3.928477 4.235387 4.785342 3.707145 0.000000 8.395896 8.994261 9.010100 4.235813 5.066699 0.000000 6.831387 7.213942 7.561987 4.034824 3.225720 3.310479 0.000000 6.092903 6.414592 6.883085 4.016703 2.335865 3.739603 0.993155 0.000000 4.524367 5.313803 4.835616 1.010267 3.400134 4.937783 4.023715 3.916412 0.000000 5.043081 5.727213 5.425580 1.665839 3.427983 4.788348 3.382225 3.422700 1.028123 0.000000 7.562309 7.863649 8.325868 4.986308 3.896036 3.765648 0.963870 1.573981 4.947253 4.240838 0.000000 3.625980 4.393045 4.051613 1.651365 2.613437 5.197439 4.067644 3.707201 1.033932 1.694859 4.983423 0.000000 4.816657 5.026213 5.696148 4.241059 0.976950 4.808033 2.656766 1.673966 3.998298 3.819965 3.163299 3.369720 0.000000 5.076249 5.162490 6.004828 5.043188 1.563501 5.243922 3.352801 2.370888 4.855413 4.755122 3.704119 4.146878 0.961722 0.000000 6.278467 7.098113 6.626275 1.599654 4.412075 3.313394 4.387644 4.457679 2.600738 3.100423 5.297708 2.999194 4.813816 5.466547 0.000000 6.784333 7.534048 7.235214 2.126182 4.322466 2.328409 3.715045 3.904160 3.030988 3.245036 4.564103 3.411965 4.523000 5.159228 0.998823 0.000000 7.645326 8.271358 8.229298 3.341953 4.452684 0.961871 2.775860 3.213016 4.006604 3.832116 3.414551 4.324195 4.290346 4.865528 2.625438 1.635010 0.000000 7.368890 7.915914 8.016805 3.488048 3.926375 1.568313 1.812901 2.331992 3.930166 3.569584 2.442173 4.160749 3.614822 4.224781 3.189913 2.291675 0.979047 0.000000 5.994432 6.524924 6.463832 2.989795 3.833374 4.841776 2.713306 3.019697 2.513983 1.490134 3.352711 2.995847 3.880315 4.835330 4.135124 3.955090 3.946408 3.411502 0.000000 6.351437 6.821919 6.930088 3.328794 3.571866 4.235219 1.769894 2.221151 3.041195 2.114877 2.373808 3.368275 3.391486 4.305605 4.195331 3.799370 3.421842 2.717087 0.983057 0.000000 6.734641 7.253114 7.138056 3.677503 4.769253 5.379183 3.333293 3.793253 3.220861 2.212498 3.803876 3.827237 4.770202 5.714098 4.784851 4.596167 4.516014 4.011479 0.961735 1.592958 0.000000 4.703642 5.429100 5.144963 3.143743 3.562574 4.882435 5.353904 4.870721 3.592677 4.375410 6.235802 3.076850 4.238398 4.503098 2.840806 3.300558 4.416342 4.675642 5.565528 5.553776 6.449860 0.000000 5.181005 5.876934 5.558719 4.004819 4.371373 5.441878 6.216077 5.721180 4.495347 5.313923 7.071361 3.990678 5.024153 5.163456 3.504169 3.978525 5.095399 5.438984 6.520939 6.498320 7.397945 0.961523 0.000000 5.344196 6.124037 5.738338 2.600712 3.904611 4.239419 5.094609 4.784624 3.281182 4.039276 6.000302 3.045211 4.489569 4.883087 1.946500 2.466964 3.753367 4.161080 5.225866 5.223562 6.052523 0.971960 1.566715 0.000000 2.707855 3.367232 3.375694 2.920256 1.842697 5.688494 4.466279 3.797672 2.531751 3.062502 5.306962 1.506324 2.805514 3.315261 3.844940 4.183139 4.952869 4.719357 4.094269 4.238840 4.998134 2.662989 3.474621 3.094892 0.000000 1.723176 2.421040 2.426608 3.669490 2.468759 6.673254 5.294170 4.585878 3.138911 3.683695 6.090737 2.132047 3.431913 3.832324 4.693640 5.115653 5.931435 5.679122 4.702995 4.948272 5.549221 3.287472 3.958504 3.838832 0.984800 0.000000 3.176675 3.874482 3.762109 2.948666 2.323977 5.460727 4.823836 4.179463 2.879529 3.573508 5.692118 1.984055 3.221866 3.590150 3.490347 3.896206 4.811511 4.743165 4.711951 4.792196 5.628478 1.725269 2.492870 2.314585 0.986937 1.603156 0.000000 6.992934 7.854073 7.247043 2.210499 5.366571 3.697810 5.145282 5.321000 3.202641 3.695663 6.022226 3.752218 5.767587 6.427003 0.964412 1.581980 3.112306 3.816984 4.705465 4.841358 5.223103 3.521125 4.033878 2.575172 4.696380 5.486412 4.318446 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:-4.3969,-.7324,.2729;-4.8984,-1.4242,-.1716;-4.9579,-.3957,.9797;.3142,1.0675,1.4159;-.8324,-1.1496,-1.325;3.6164,1.2732,-1.2289;2.2875,-1.7183,-.7348;1.4214,-1.7544,-1.2195;-.2229,.2629,1.7072;.4007,-.5473,1.8163;2.8472,-2.4109,-1.1037;-.9341,.0782,.9798;-.1478,-1.6639,-1.7954;-.4171,-1.7296,-2.7163;1.1077,2.2571,.699;1.8754,1.8523,.2046;3.0146,.9542,-.5498;2.8706,-.002,-.7025;1.3149,-1.7239,1.7982;1.8136,-1.8699,.9637;1.7945,-2.1061,2.5389;-1.1331,2.3889,-1.0421;-1.4775,3.171,-1.483;-.3367,2.6444,-.547;-1.8246,-.0505,-.2283;-2.7638,-.2881,-.0514;-1.7951,.8491,-.6329;1.4646,2.9492,1.2679; 0.8194074 0.5091873 0.4350773 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= 1.40D-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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669114064302 -688.687151686240 -0.018037621938 -688.687222475466 -0.000070789226 -688.687260339482 -0.000037864016 -688.687271485092 -0.000011145610 -688.687271622407 -0.000000137315 -688.687271688051 -0.000000065644 -688.687271688884 -0.000000000833 -688.687271689033 -0.000000000149 -688.687271689 9 6.863811900953e+02 -2.815787846248e+03 8.409293765005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774195000 LenY= 3773862648 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. PT2358.400S Wed Aug 2 22:45:01 2023 -19.31283 -19.27834 -19.27077 -19.27055 -19.26730 -19.26725 -19.25567 -19.25517 -19.25159 -1.21888 -1.16671 -1.16436 -1.16326 -1.15395 -1.15002 -1.13935 -1.13929 -1.13291 -0.72427 -0.71507 -0.69393 -0.69031 -0.68738 -0.67931 -0.67776 -0.67014 -0.66938 -0.66584 -0.59000 -0.56929 -0.56706 -0.54955 -0.52987 -0.52702 -0.51888 -0.51621 -0.50461 -0.48019 -0.47427 -0.47041 -0.46592 -0.46287 -0.45205 -0.45038 -0.44709 -0.12852 -0.10311 -0.09573 -0.07967 -0.07508 -0.06142 -0.05162 -0.03384 -0.01795 -0.01373 -0.00949 -0.00583 -0.00108 0.01058 0.01214 0.01553 0.02079 0.02568 0.03537 0.03679 0.05210 0.05825 0.06469 0.07080 0.07742 0.08360 0.08490 0.08875 0.09542 0.10232 0.11051 0.11401 0.12079 0.12550 0.12824 0.13613 0.14046 0.14575 0.15445 0.15617 0.15890 0.16655 0.16976 0.17600 0.17995 0.18193 0.20699 0.21803 0.23540 0.24363 0.25026 0.27965 0.31181 0.31924 0.33988 0.34387 0.35573 0.36386 0.36850 0.36890 0.37447 0.38261 0.38597 0.39263 0.40340 0.41246 0.42582 0.43014 0.43823 0.44216 0.44963 0.45584 0.46375 0.47586 0.49799 0.49874 0.50641 0.51518 0.51868 0.52986 0.54071 0.55145 0.56047 0.57543 0.58971 0.60073 0.61489 0.62160 0.63775 0.65113 0.65659 0.67096 0.67429 0.68204 0.69422 0.69884 0.71159 0.71435 0.72576 0.73696 0.73912 0.74650 0.75462 0.76564 0.76908 0.77286 0.77838 0.78447 0.79977 0.80676 0.82030 0.82337 0.82712 0.84567 0.84795 0.85175 0.85524 0.85882 0.86318 0.88154 0.88626 0.90065 0.90829 0.91982 0.92899 0.93301 0.94380 0.95382 0.96978 0.97346 0.98863 0.99286 0.99791 1.00692 1.01001 1.01479 1.02675 1.03030 1.03440 1.03822 1.04520 1.05314 1.05512 1.07284 1.08092 1.08841 1.09977 1.10561 1.11799 1.12102 1.13875 1.14486 1.15450 1.17037 1.18098 1.19812 1.20359 1.20528 1.21097 1.22167 1.22806 1.23672 1.24221 1.25713 1.27446 1.29305 1.31303 1.32008 1.35410 1.35794 1.37164 1.38054 1.38390 1.39069 1.40267 1.40643 1.41109 1.44450 1.45287 1.46154 1.47110 1.48435 1.50360 1.51939 1.53240 1.55622 1.56191 1.57687 1.58122 1.60622 1.61563 1.63437 1.65205 1.67876 1.69072 1.70633 1.76790 1.79170 1.79947 1.84141 1.90355 1.94163 1.99833 2.02799 2.05453 2.09408 2.10180 2.11747 2.15830 2.16823 2.19882 2.24063 2.56267 2.57466 2.59937 2.60485 2.61868 2.62600 2.63590 2.64489 2.67714 2.68607 2.70027 2.71561 2.74399 2.76070 2.79109 2.83423 2.84692 2.87942 2.90293 2.91966 2.94784 2.97698 2.98350 3.00741 3.04242 3.05097 3.06604 3.08969 3.10353 3.10910 3.12835 3.13050 3.14187 3.15917 3.16543 3.17029 3.18104 3.20390 3.20894 3.21716 3.22615 3.22668 3.23667 3.24638 3.25551 3.27401 3.27991 3.28766 3.30971 3.31489 3.32981 3.34470 3.34564 3.35605 3.37086 3.38083 3.38694 3.39847 3.41309 3.42430 3.44531 3.45072 3.46367 3.47235 3.57324 3.64327 3.66256 3.67878 3.71385 3.72434 3.74045 3.75959 3.77869 3.82557 3.84695 3.85406 3.86547 3.87149 3.87487 3.88358 3.90956 3.94534 3.96018 3.97681 3.97838 4.00167 4.00869 4.01168 4.03994 4.06137 4.08874 4.09551 4.14232 4.18031 4.18981 4.21518 4.21814 4.25128 4.28553 4.28894 4.29711 4.30725 4.44720 4.49388 4.50624 4.51604 4.52559 4.52923 4.53862 4.55697 4.62587 4.66005 4.69274 4.70329 4.71745 4.74306 4.74546 4.75931 4.76263 4.79560 4.81237 4.85022 4.90059 4.91002 4.93497 4.94445 4.96818 4.97536 4.99075 5.02735 5.03991 5.05079 5.07396 5.08138 5.09101 5.09926 5.10142 5.10665 5.11384 5.12179 5.12909 5.15096 5.15432 5.16095 5.16485 5.18762 5.21196 5.22168 5.23985 5.24333 5.26035 5.27873 5.29501 5.30356 5.31966 5.32232 5.32775 5.33112 5.33597 5.33742 5.34754 5.36003 5.37944 5.40335 5.41970 5.42558 5.43312 5.44451 5.44583 5.44812 5.45779 5.46218 5.47012 5.47874 5.49589 5.51756 5.53659 5.53774 5.56594 5.59172 5.62102 5.64613 5.64905 5.66886 5.67192 5.67979 5.69264 5.71329 5.72716 5.75077 5.76203 5.80450 6.56524 6.63100 6.77080 6.80168 6.80844 6.84892 6.85956 6.86578 6.87075 6.87960 6.88184 6.89077 6.90072 6.91187 6.91745 6.92766 6.96197 6.98656 7.01377 14.19453 14.20745 14.21113 14.21512 14.22081 14.22947 14.23096 14.23600 14.24584 14.25328 14.25933 14.26244 14.27055 14.27907 14.29305 14.31020 14.31236 14.32480 14.33091 14.33937 14.34774 14.36296 14.36754 14.37813 14.39299 14.40820 14.42183 14.52850 14.53855 14.54036 14.56103 14.56504 14.56828 14.57023 14.57886 14.69478 14.74940 14.87788 14.88566 14.90491 14.91835 14.95259 14.95990 14.96180 14.96633 49.84273 49.84825 49.87092 49.88124 49.89187 49.91145 49.92023 49.93973 49.95681 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 -0.503358 0.249711 0.249825 0.526225 0.405314 0.250065 -0.714458 0.470985 -0.771993 0.545808 0.271422 0.589732 -0.648274 0.248076 -0.775901 0.507764 -0.644378 0.397310 -0.616006 0.382938 0.256778 -0.606397 0.267030 0.347478 -0.911487 0.502154 0.442583 0.281052 1.00000 -0.6836 0.3230 -0.4068 0.8586 -4.5488 -30.6273 -40.0329 0.5658 -1.3119 0.8387 20.5208 -5.5576 -14.9632 0.5658 -1.3119 0.8387 -123.6820 43.3558 -6.4348 23.9672 -43.9760 -2.1085 14.2211 -16.5375 -7.2045 -0.5947 -559.6988 -645.7501 -406.7629 173.0986 -198.0736 -48.6275 -12.8139 44.1822 -0.6872 -236.5243 -260.5152 -132.4277 -9.3512 52.3601 -27.0994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Single Point basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6872717 RMSD=6.611e-09 Dipole=-0.009443,-0.0566636,-0.332881 Quadrupole=-0.9727379,-7.3875785,8.3603164,-3.3440219,6.3371224,-8.6178937 PG=C01 [X(H19O9)] 0 -2.3449489163 1.7451266799 -3.3664002215 0 -3.2286842843 1.4911121521 -3.6529403079 0 -2.1639885313 2.6053294996 -3.7599572603 0 1.2767875921 1.2262804817 0.2879333315 0 -1.5477136524 -0.9823835694 -0.6538310182 0 2.4041069569 -2.3872747217 2.188849668 0 -0.7768420474 -1.5038793857 2.4347072008 0 -1.2094812968 -1.6628300565 1.5549827167 0 0.3720178779 1.6742084857 0.2506371299 0 -0.1103324936 1.5532446614 1.1504944557 0 -1.2389989074 -2.0505185145 3.0801853715 0 -0.1674802631 1.2323627597 -0.5127296696 0 -1.8118812316 -1.6650551455 -0.0068337674 0 -2.0962498876 -2.4386508596 -0.5024070732 0 2.5770951836 0.295270177 0.2516853128 0 2.4420103434 -0.4370888282 0.9173048445 0 1.9675601839 -1.5469252568 2.0202185207 0 1.0194733069 -1.6526091132 2.2404343284 0 -0.8305343482 1.20877094 2.4087260026 0 -0.8784458087 0.2522280406 2.6303803457 0 -0.8963672741 1.7356498894 3.210598063 0 1.5997871368 -0.570861636 -2.2711823366 0 2.1219280857 -0.8575502012 -3.0259709764 0 2.2068339433 -0.3755771849 -1.5376534873 0 -0.7882436206 0.4011777002 -1.6048811899 0 -1.3470781381 0.8862546265 -2.2546774186 0 -0.0087847036 0.0217496338 -2.0766046163 0 3.4211298976 0.7157990466 0.453801278