Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization basicity/ CONF162 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6298,1.0939,-1.6492;-1.7884,1.2326,-2.1032;-3.2039,.6365,-2.267;1.2128,.4962,.7124;-.8277,-3.0508,.027;4.8178,1.1494,1.7012;-3.397,.3799,2.7893;-3.7454,1.2424,3.0257;.4163,1.221,.5466;-.4974,.7798,.7159;-4.037,-.265,3.0978;.4269,1.428,-.4272;-.8947,-2.285,-.5466;-1.3064,-1.5734,-.021;2.1529,-.4646,.7622;2.1389,-.9128,-.1026;4.6559,.3175,1.2496;5.2607,-.3181,1.6403;-1.8258,.0493,.6477;-2.4186,.1553,1.4278;-2.2843,.4246,-.1459;1.2352,-1.3301,-1.7307;1.592,-1.9198,-2.3996;.4385,-1.7799,-1.3359;.3182,1.1932,-2.104;.8237,1.7597,-2.6926;.6825,.2823,-2.182;3.0764,-.1778,.9597; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228795/Gau-24296.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228795/" 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/ CONF162 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 6 7 7 7 9 9 10 12 13 13 14 15 15 16 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 24 19 16 28 22 18 28 20 21 23 24 27 26 27 0.966 0.9595 1.6815 1.0896 1.3451 0.9592 0.9603 0.9598 0.9594 1.6916 1.0287 0.9956 1.5175 1.6967 0.9758 1.6295 1.8303 0.9741 0.987 1.9083 0.9604 1.6805 0.9855 0.9903 0.9605 0.9965 1.7632 0.9607 0.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 9 5 5 14 13 4 4 16 15 6 6 18 10 10 10 14 14 20 1 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 21 22 22 22 22 22 22 25 25 25 27 3 21 21 11 20 20 10 12 12 25 14 24 24 19 16 28 28 22 18 28 28 14 20 21 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.6783 107.3586 120.5906 106.4188 121.833 123.7383 109.8114 106.2147 105.0467 159.5891 106.8335 118.6802 112.3388 164.378 106.6058 116.9878 108.9532 149.8594 106.0094 119.667 117.8382 101.2303 116.0577 105.0022 123.7271 100.0575 108.3589 164.2291 123.5369 98.0125 99.6053 107.2035 119.9744 105.2876 119.3452 100.5225 107.6098 160.4167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 7 13 15 9 9 7 13 15 4 10 20 24 28 4 10 20 24 28 15 19 19 22 17 15 19 19 22 17 5 2 6 1 26 5 2 6 1 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.6109 178.1716 173.786 178.6212 173.969 172.9739 181.241 172.2947 180.9709 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 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 10 9 9 5 24 5 5 5 14 14 14 13 13 13 4 28 4 4 16 16 15 15 15 10 14 20 16 23 24 12 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 19 19 19 22 22 22 25 25 3 21 21 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 12 12 25 25 14 14 22 22 22 22 22 22 19 19 19 16 16 17 17 17 17 22 22 22 21 21 21 27 27 27 27 27 21 19 19 10 14 21 10 14 21 16 28 16 28 14 20 21 14 20 21 25 25 26 27 19 19 16 23 27 16 23 27 10 20 21 22 22 6 18 6 18 23 24 27 1 1 1 25 25 25 22 22 122.6105 -0.6865 121.5964 63.6586 -170.9687 -53.6062 -151.1932 -25.8205 91.5421 81.3652 -157.7839 -29.7025 91.1483 -32.1614 105.739 -134.3084 78.3914 -143.7082 -23.7556 62.1371 -54.2013 -151.8702 -34.6488 153.3377 21.5468 -61.6415 67.915 -162.3836 61.8987 -168.5448 -38.8434 -46.5572 -178.7044 61.0953 -19.5312 -146.6242 23.415 155.3001 143.6385 -84.4764 -176.2544 -59.4058 47.6841 32.7945 -71.8193 157.4124 -40.3549 -178.4668 60.7622 14.8148 140.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 592.4663758173 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= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00089 0.00112 0.00229 0.00293 0.00337 0.00417 0.00548 0.00609 0.00706 0.00797 0.00901 0.00904 0.01038 0.01093 0.01268 0.01383 0.01930 0.02097 0.02633 0.02775 0.02861 0.03225 0.03627 0.03833 0.04036 0.04922 0.04983 0.05372 0.05465 0.05938 0.06198 0.06589 0.06746 0.07253 0.07467 0.07845 0.07885 0.08301 0.09359 0.09792 0.09903 0.10572 0.11779 0.12048 0.12883 0.13440 0.13988 0.15269 0.15335 0.15872 0.15980 0.16076 0.16704 0.17489 0.17892 0.18816 0.20233 0.31161 0.40108 0.45108 0.45970 0.48612 0.49461 0.49896 0.50046 0.50290 0.50829 0.53441 0.55068 0.55346 0.55398 0.55431 0.55533 0.55586 0.55667 0.55992 1.00031 -3.49183239e-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 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 1.83523 1.81739 3.26837 2.02581 2.61938 1.81723 1.81973 1.82000 1.81982 3.27973 1.93962 1.87814 2.90767 3.25164 1.84626 3.17161 3.49124 1.84102 1.85696 3.63432 1.82033 3.25561 1.85796 1.86452 1.82088 1.87647 3.36155 1.82162 1.86481 1.88523 1.97267 2.29162 1.86038 2.19709 2.21737 1.92996 1.85439 1.85381 2.77949 1.88114 2.21137 2.07196 2.80326 1.91811 2.16743 1.92585 2.55684 1.86088 2.24166 2.14589 1.73235 2.05021 1.81252 2.16099 1.76593 1.89537 2.74223 2.14804 1.70842 1.74195 1.86908 2.08669 1.85937 2.13210 1.77640 1.88139 2.77801 3.04696 2.95863 3.12178 2.99357 3.18667 3.03238 3.04944 3.14984 2.97126 3.17318 2.55568 0.14220 2.67562 0.71913 2.88292 -1.32652 -2.57185 -0.40806 1.66568 1.45037 -2.52014 -0.51255 1.80012 -0.55802 1.83986 -2.35159 1.39033 -2.49498 -0.40324 1.00647 -1.04914 -2.63003 -0.53573 3.03085 0.35976 -1.44391 0.81015 3.08192 1.08241 -2.94671 -0.67494 -0.78437 -3.09161 1.06963 -0.33508 -2.78708 -0.69865 2.12917 1.65986 -1.79551 -3.07885 -1.04772 0.84405 0.49734 -1.29281 2.69203 -0.81258 3.07459 0.95604 0.33380 2.59650 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00014 0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00014 0.00008 0.00000 -0.00028 -0.00011 -0.00001 0.00020 0.00005 -0.00002 -0.00000 0.00051 0.00000 0.00007 0.00002 0.00002 -0.00000 -0.00002 -0.00005 -0.00000 0.00000 -0.00006 0.00004 -0.00022 0.00002 -0.00005 -0.00019 -0.00014 0.00005 0.00005 0.00023 -0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00007 -0.00021 -0.00001 -0.00028 0.00007 0.00001 0.00017 -0.00009 -0.00012 0.00000 0.00000 -0.00008 -0.00005 -0.00005 0.00015 0.00004 -0.00016 0.00012 -0.00002 -0.00002 0.00003 -0.00015 -0.00003 0.00003 -0.00004 -0.00019 -0.00009 0.00002 0.00000 -0.00013 0.00001 0.00010 -0.00046 0.00050 -0.00001 0.00099 0.00103 0.00095 -0.00104 -0.00101 -0.00109 0.00045 0.00035 0.00043 0.00033 -0.00031 -0.00033 -0.00030 -0.00026 -0.00028 -0.00025 0.00010 0.00021 -0.00028 -0.00027 0.00035 0.00035 -0.00016 -0.00018 -0.00031 -0.00011 -0.00013 -0.00026 -0.00009 -0.00025 -0.00018 -0.00037 -0.00033 0.00090 -0.00006 0.00074 -0.00022 0.00015 0.00013 0.00027 -0.00017 -0.00016 -0.00002 -0.00017 -0.00011 -0.00015 0.00019 0.00017 0.00000 -0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00013 -0.00000 0.00007 0.00011 -0.00001 -0.00000 0.00020 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00006 0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00005 -0.00000 -0.00005 -0.00000 -0.00002 0.00007 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00016 0.00012 0.00000 0.00004 -0.00003 0.00008 -0.00003 -0.00000 -0.00006 -0.00009 -0.00015 0.00006 0.00002 0.00010 -0.00003 -0.00008 0.00001 0.00000 0.00007 -0.00001 0.00006 0.00003 0.00005 0.00003 0.00005 0.00007 0.00005 -0.00001 -0.00005 0.00000 -0.00000 0.00001 0.00008 0.00016 0.00011 0.00016 0.00003 -0.00002 0.00003 -0.00015 -0.00016 -0.00013 0.00011 0.00003 -0.00016 0.00004 -0.00010 0.00010 -0.00004 -0.00009 -0.00012 -0.00004 -0.00006 -0.00005 -0.00009 -0.00014 -0.00011 0.00010 0.00007 0.00001 0.00000 -0.00007 -0.00017 0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 0.00009 0.00002 -0.00031 -0.00024 -0.00001 0.00027 0.00016 -0.00003 -0.00001 0.00071 -0.00000 0.00009 0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00005 0.00002 -0.00025 0.00002 -0.00006 -0.00020 -0.00011 0.00007 0.00004 0.00026 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 0.00010 -0.00008 -0.00026 -0.00001 -0.00031 0.00014 0.00002 0.00016 -0.00008 -0.00011 0.00001 -0.00003 -0.00011 -0.00004 -0.00007 0.00016 0.00000 -0.00012 0.00009 -0.00006 -0.00001 0.00003 -0.00018 -0.00003 0.00003 -0.00019 -0.00006 -0.00008 0.00005 -0.00003 -0.00004 -0.00002 0.00009 -0.00053 0.00041 -0.00017 0.00106 0.00105 0.00105 -0.00107 -0.00108 -0.00108 0.00045 0.00043 0.00042 0.00040 -0.00027 -0.00028 -0.00027 -0.00021 -0.00022 -0.00021 0.00009 0.00016 -0.00028 -0.00027 0.00036 0.00043 0.00000 -0.00008 -0.00015 -0.00007 -0.00015 -0.00023 -0.00024 -0.00041 -0.00031 -0.00027 -0.00030 0.00074 -0.00002 0.00064 -0.00012 0.00012 0.00005 0.00016 -0.00021 -0.00021 -0.00007 -0.00025 -0.00025 -0.00025 0.00029 0.00023 1.83524 1.81739 3.26830 2.02564 2.61975 1.81723 1.81973 1.82000 1.81982 3.27960 1.93971 1.87815 2.90736 3.25140 1.84625 3.17188 3.49140 1.84099 1.85696 3.63503 1.82033 3.25570 1.85798 1.86454 1.82088 1.87643 3.36156 1.82162 1.86481 1.88518 1.97270 2.29137 1.86039 2.19703 2.21717 1.92985 1.85446 1.85384 2.77975 1.88113 2.21138 2.07194 2.80322 1.91808 2.16753 1.92578 2.55658 1.86087 2.24135 2.14603 1.73238 2.05037 1.81244 2.16088 1.76594 1.89535 2.74212 2.14800 1.70835 1.74211 1.86908 2.08657 1.85946 2.13204 1.77640 1.88142 2.77783 3.04693 2.95867 3.12159 2.99350 3.18658 3.03244 3.04942 3.14979 2.97124 3.17327 2.55516 0.14261 2.67546 0.72019 2.88397 -1.32547 -2.57292 -0.40915 1.66460 1.45082 -2.51971 -0.51213 1.80052 -0.55829 1.83957 -2.35186 1.39012 -2.49520 -0.40345 1.00656 -1.04898 -2.63031 -0.53600 3.03122 0.36018 -1.44391 0.81007 3.08177 1.08234 -2.94687 -0.67517 -0.78460 -3.09202 1.06932 -0.33534 -2.78738 -0.69791 2.12914 1.66050 -1.79564 -3.07874 -1.04768 0.84421 0.49714 -1.29303 2.69195 -0.81283 3.07434 0.95579 0.33409 2.59673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001486 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.662958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 16 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 24 19 16 28 22 18 28 20 21 23 24 27 26 27 0.9712 0.9617 1.7295 1.072 1.3861 0.9616 0.963 0.9631 0.963 1.7356 1.0264 0.9939 1.5387 1.7207 0.977 1.6783 1.8475 0.9742 0.9827 1.9232 0.9633 1.7228 0.9832 0.9867 0.9636 0.993 1.7789 0.964 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 9 5 5 14 13 4 4 16 15 6 6 18 10 10 10 14 14 20 1 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 21 22 22 22 22 22 22 25 25 25 27 3 21 21 11 20 20 10 12 12 25 14 24 24 19 16 28 28 22 18 28 28 14 20 21 20 21 21 19 23 24 27 24 27 27 26 27 27 25 108.0157 113.0259 131.3 106.5917 125.8838 127.0462 110.5787 106.2488 106.2153 159.2533 107.7817 126.7023 118.7148 160.6152 109.8996 124.1847 110.3432 146.4962 106.6204 128.4375 122.9505 99.2564 117.4681 103.8495 123.8154 101.1804 108.597 157.118 123.0739 97.8853 99.8061 107.0902 119.5585 106.5338 122.1603 101.7804 107.7957 159.1682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 7 13 15 9 9 7 13 4 10 20 24 28 4 10 20 24 15 19 19 22 17 15 19 19 22 5 2 6 1 26 5 2 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5171 178.8649 171.5187 182.5826 173.7428 174.7203 180.4724 170.2407 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 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 10 9 9 5 24 5 5 5 14 14 14 13 13 13 4 28 4 4 16 16 15 15 15 10 14 20 16 23 24 12 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 19 19 19 22 22 22 25 3 21 21 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 12 12 25 25 14 14 22 22 22 22 22 22 19 19 19 16 16 17 17 17 17 22 22 22 21 21 21 27 27 27 27 21 19 19 10 14 21 10 14 21 16 28 16 28 14 20 21 14 20 21 25 25 26 27 19 19 16 23 27 16 23 27 10 20 21 22 22 6 18 6 18 23 24 27 1 1 1 25 25 25 22 146.4299 8.1475 153.3018 41.2032 165.1791 -76.0041 -147.3563 -23.3804 95.4364 83.0999 -144.3935 -29.3671 103.1394 -31.9721 105.416 -134.7361 79.6599 -142.9521 -23.1041 57.6665 -60.1113 -150.6895 -30.695 173.6551 20.6125 -82.7301 46.4179 176.5811 62.0178 -168.8342 -38.671 -44.941 -177.1365 61.2855 -19.1985 -159.6877 -40.0298 121.9922 95.1027 -102.8753 -176.4053 -60.0302 48.3606 28.4957 -74.0726 154.2417 -46.5574 176.1612 54.7772 19.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0239767587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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8.828690 0.000000 5.140903 5.834283 5.684038 5.526232 6.102898 9.060080 0.963104 0.000000 3.600614 3.336991 4.558913 1.072010 4.616280 5.044703 4.592914 4.891292 0.000000 3.100220 3.088178 4.046357 1.725171 4.019715 5.862687 3.676796 4.080582 1.026404 0.000000 5.358212 6.096398 5.803614 5.914867 5.357905 9.531139 0.963006 1.544224 5.441088 4.494945 0.000000 3.125267 2.643700 4.042373 1.653244 4.786409 5.365837 5.200664 5.518506 0.993868 1.615860 6.046720 0.000000 3.934790 3.889537 4.465971 3.661608 0.961637 7.102549 5.007110 5.854666 3.838895 3.288486 5.324958 3.901076 0.000000 3.420812 3.546238 4.035472 3.347858 1.566243 7.128927 4.054925 4.888406 3.325135 2.587513 4.428575 3.510470 0.977001 0.000000 5.455916 5.025920 6.343458 1.386115 4.260575 3.399318 6.090612 6.556717 2.451934 2.954812 6.746270 2.840604 3.741756 3.736874 0.000000 5.332957 4.807505 6.149053 1.946718 3.922018 3.852962 6.546789 7.095846 2.882358 3.316014 7.166432 2.984136 3.371585 3.594778 0.974228 0.000000 8.000522 7.495151 8.905941 3.689096 6.694711 0.962957 8.236083 8.542210 4.647410 5.360743 8.886847 5.041251 6.327291 6.385943 2.704647 3.173996 0.000000 8.717760 8.265596 9.626812 4.369803 6.993994 1.544613 8.555021 8.868722 5.350105 5.967548 9.138183 5.835433 6.746881 6.821693 3.316831 3.799342 0.963277 0.000000 2.666310 3.062367 3.446588 3.100569 3.378075 7.227449 2.718612 3.371517 2.552259 1.538673 3.390652 2.890039 2.788023 1.847485 4.075807 4.271984 6.624879 7.135111 0.000000 3.289781 3.848898 3.974359 3.752146 3.914228 7.745072 1.735561 2.428837 3.183900 2.174800 2.439959 3.667912 3.507015 2.530141 4.731507 5.049904 7.140078 7.576817 0.983189 0.000000 1.729548 2.290957 2.472217 3.606717 3.774123 7.796839 3.180423 3.754891 2.898933 2.016883 3.838286 2.924589 3.082934 2.256897 4.657548 4.728845 7.251103 7.838936 0.986659 1.599652 0.000000 4.500572 3.870468 5.114759 3.084301 3.358978 5.591005 6.856142 7.516483 3.551549 3.725418 7.419679 3.198144 2.656177 3.182030 2.787915 1.923198 4.999587 5.642561 4.236046 5.173188 4.353150 0.000000 5.192833 4.527577 5.697659 4.000190 3.741424 6.013364 7.720686 8.415069 4.503893 4.683448 8.236758 4.104181 3.185533 3.882102 3.527686 2.578708 5.435946 6.037153 5.108220 6.042626 5.178111 0.963568 0.000000 4.190151 3.746012 4.780152 3.178637 2.381338 6.128677 6.196604 6.931604 3.565354 3.463603 6.677697 3.362878 1.678344 2.312358 2.995887 2.282256 5.441223 5.991801 3.645063 4.545277 3.815245 0.992983 1.573799 0.000000 2.847377 1.959171 3.515476 3.030973 4.955979 6.243395 6.350568 6.764102 2.673400 3.015625 7.122528 1.720696 4.000596 3.905627 3.777781 3.460208 5.951486 6.800300 3.774001 4.689550 3.447852 2.723865 3.391579 3.089777 0.000000 3.497846 2.560344 4.044537 3.689635 5.854273 6.385803 7.202878 7.553782 3.361089 3.849833 8.003109 2.378195 4.906553 4.861829 4.357714 4.018527 6.223446 7.125550 4.692720 5.580597 4.320251 3.301923 3.809850 3.843682 0.963960 0.000000 3.363373 2.524817 3.993310 2.964553 4.384689 5.970924 6.611733 7.128462 2.933223 3.240316 7.315411 2.151263 3.466855 3.595292 3.367747 2.833435 5.588739 6.396483 3.926012 4.894804 3.736189 1.778858 2.404978 2.270618 0.986815 1.576221 0.000000 6.353669 5.885574 7.251598 2.101797 5.127427 2.440891 6.824670 7.222021 3.143292 3.773151 7.485345 3.541365 4.674239 4.697817 0.982663 1.606353 1.722795 2.387720 4.980255 5.573892 5.581617 3.511976 4.120961 3.848663 4.483428 4.925319 4.094623 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5955,-1.7202,-.9037;-1.756,-2.1861,-1.0498;-3.2869,-2.3799,-.7958;1.0924,.6551,-.6819;-.7062,-.1985,3.1877;5.1314,1.6381,-1.2101;-3.5336,2.8011,.0194;-3.7676,3.2838,-.7805;.2186,.4939,-1.2817;-.6319,.673,-.7357;-4.075,3.1644,.7281;.2078,-.475,-1.5025;-.6288,-.5757,2.3065;-1.1608,-.0259,1.6988;2.1774,.6907,.1799;2.2694,-.1669,.6328;4.6182,1.7025,-.3978;5.012,2.4121,.1212;-1.8978,.633,.138;-2.4983,1.4106,.1022;-2.3871,-.158,-.1913;1.4128,-1.8122,1.141;1.8435,-2.4845,1.6804;.6826,-1.4219,1.6892;.1912,-2.1793,-1.2658;.5819,-2.7894,-1.9016;.6869,-2.2696,-.4173;3.0613,1.047,-.0596; 0.7876485 0.4362420 0.3635776 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= 319 319 319 319 319 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= 2.05D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 4.96532883e-01 2.96573239e-01 1.67954906e-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 0.000443681 0.000040783 0.002955113 0.004360981 0.000849718 -0.002370970 -0.002945193 -0.000803401 -0.002699455 -0.001419030 0.001294040 -0.000393545 -0.000539562 -0.003409882 0.001786160 0.001274061 0.003576533 0.001179640 0.002415236 -0.000524304 -0.001828116 -0.001128161 0.003576034 0.001482455 -0.000937717 0.000693907 0.000050748 0.001446587 0.000605097 0.000107470 -0.002516470 -0.002848873 0.001764821 -0.000048813 0.000250501 0.000948267 0.000684332 0.001171438 -0.001896677 -0.001891058 0.001716446 0.002349152 0.000828557 -0.000738572 0.000961116 0.000145543 -0.001229186 -0.002252381 -0.002471616 -0.000626705 -0.001312460 0.002956064 -0.002440200 0.001100940 -0.000211301 -0.001056779 -0.000206454 -0.000035372 -0.000224356 -0.000081996 -0.000988581 0.000068603 0.000481586 0.000358442 0.002740691 0.002084125 0.001325535 -0.001758200 -0.002300641 -0.000222884 -0.001347455 -0.000615879 -0.003898647 0.000858436 0.002336406 0.001087868 0.001857273 -0.002705865 0.001631682 -0.001634931 -0.001004900 0.000295836 -0.000656654 0.000081338 0.004360981 0.001729171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.656900340753 -688.656900962331 -0.000000621578 -688.656900966445 -0.000000004114 -688.656900968673 -0.000000002228 -688.656900969261 -0.000000000588 -688.656900969274 -0.000000000013 -688.656900969 6 6.864472224298e+02 -2.791150734577e+03 8.287621291619e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10345.900S Tue Aug 1 12:14:49 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 -0.599274 0.335922 0.294634 0.461334 0.289732 0.299308 -0.609182 0.302457 -0.504820 0.427353 0.304456 0.344086 -0.623343 0.353031 -0.705886 0.341781 -0.594904 0.304363 -0.908882 0.539931 0.435015 -0.744435 0.331499 0.421145 -0.687197 0.320672 0.375221 0.495981 1.00000 -19.30380 -19.27907 -19.26619 -19.26568 -19.26513 -19.25891 -19.25788 -19.25005 -19.24840 -1.21121 -1.16760 -1.15940 -1.15777 -1.15318 -1.14790 -1.14161 -1.13454 -1.13017 -0.71165 -0.70717 -0.69456 -0.68334 -0.68081 -0.67603 -0.67552 -0.67287 -0.66585 -0.66074 -0.58373 -0.56719 -0.55427 -0.54876 -0.53601 -0.52135 -0.51340 -0.50726 -0.49675 -0.47656 -0.46715 -0.46640 -0.45845 -0.45757 -0.45675 -0.44477 -0.44249 -0.12330 -0.09904 -0.09461 -0.08057 -0.06969 -0.05434 -0.04510 -0.01947 -0.01394 -0.01209 -0.00688 -0.00369 0.00175 0.01092 0.01472 0.02154 0.02650 0.03374 0.04238 0.04448 0.05925 0.06029 0.06332 0.06904 0.07532 0.07979 0.08465 0.09027 0.09790 0.10098 0.10616 0.11509 0.11924 0.12225 0.12472 0.13661 0.14108 0.14960 0.15545 0.16211 0.16582 0.16790 0.17832 0.19179 0.20212 0.21269 0.21612 0.23356 0.23776 0.26612 0.26939 0.29573 0.31718 0.32892 0.36423 0.36962 0.37528 0.38183 0.38607 0.39909 0.40296 0.40947 0.42433 0.42877 0.44477 0.45324 0.46242 0.47249 0.48296 0.50490 0.51516 0.53329 0.55621 0.56919 0.76887 0.78645 0.79195 0.80293 0.81877 0.82747 0.83011 0.85053 0.86012 0.86729 0.87522 0.87787 0.88708 0.90493 0.91308 0.91645 0.92569 0.93193 0.94036 0.94721 0.95153 0.95848 0.97357 0.98898 0.99714 1.02334 1.03411 1.08396 1.10694 1.11541 1.12722 1.12751 1.14416 1.14863 1.16226 1.16795 1.18342 1.18791 1.21605 1.23095 1.24823 1.27436 1.28085 1.28900 1.29438 1.31721 1.32520 1.34480 1.34845 1.35629 1.36784 1.37825 1.40303 1.41614 1.42259 1.43695 1.44092 1.46320 1.47720 1.49985 1.50631 1.52112 1.53960 1.55601 1.58076 1.59271 1.60520 1.64510 1.68483 1.72556 1.73245 1.78260 1.79977 1.85034 1.85305 1.88815 1.90313 1.90772 1.92037 1.95103 1.95503 2.01915 2.07750 2.09773 2.10411 2.12891 2.15730 2.17311 2.19408 2.22778 2.23635 2.24983 2.26235 2.26579 2.29458 2.33194 2.35561 2.39604 2.40586 2.43657 2.44293 2.47912 2.49420 2.54891 2.56574 2.60885 2.63632 2.64745 2.65654 2.68316 2.69899 2.75428 2.92764 2.94258 2.95284 2.96155 2.97896 2.99858 3.00069 3.00450 3.00630 3.01248 3.02112 3.02652 3.03404 3.03902 3.04523 3.10650 3.14543 3.15487 3.16663 3.17450 3.18597 3.19104 3.19817 3.20807 3.23037 3.25535 3.45791 3.55801 3.56121 3.56404 3.57453 3.59876 3.60751 3.61727 3.62499 3.70936 3.71851 3.73297 3.73572 3.77146 3.78179 3.78954 3.81250 3.82211 3.84542 4.80275 4.80402 4.83860 4.84445 4.85601 4.87162 4.90219 4.91600 4.98830 5.19859 5.24324 5.24501 5.25371 5.28001 5.30532 5.32359 5.35782 5.48943 5.49211 5.50401 5.52485 5.53876 5.54111 5.55826 5.58613 5.59990 5.73888 49.71568 49.73142 49.73314 49.75247 49.76672 49.77918 49.80035 49.81691 49.84132 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 -0.651377 0.346323 0.320361 0.485893 0.310653 0.309565 -0.625472 0.306587 -0.521615 0.431934 0.308101 0.359760 -0.666264 0.366162 -0.750370 0.345587 -0.619562 0.304994 -0.873635 0.542716 0.420158 -0.721375 0.331927 0.410466 -0.692809 0.327469 0.372992 0.520830 1.00000 5.22428099e-01 2.52834518e-01 2.50169035e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3279 0.6426 0.0636 1.4766 6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910 25.2635 -1.7244 -23.5391 -4.7534 -4.7118 2.5910 75.3322 10.5939 30.2719 -28.3877 131.2141 -22.1324 9.9905 -7.6696 -15.1474 -15.6865 -642.0350 -624.4161 -352.9742 193.0906 -161.0539 -138.9647 29.4611 -42.2946 13.7203 70.9352 -334.2108 -168.9958 -26.1705 34.4960 -49.5043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.656901 4.158E-9 6.302E-6 18.8897484,-17.9185732,-0.9711751,0.8266352,-4.2053923,-1.0196093 C01 [X(H19O9)] 0.5258251 -0.0501521 0.2418159 0.000002968 0.000007348 -0.000002313 0.000004639 0.000000211 0.000000361 0.000001270 -0.000003812 0.000003026 -0.000008958 0.000001930 -0.000000121 -0.000002095 0.000003326 0.000002820 -0.000003416 -0.000000232 -0.000001158 -0.000000850 -0.000001466 0.000007617 0.000000778 -0.000000083 -0.000004107 0.000016533 -0.000000419 0.000000439 -0.000007847 -0.000004660 0.000001439 0.000001118 0.000000053 -0.000003004 -0.000007827 0.000001552 -0.000011534 -0.000005902 -0.000005596 0.000000176 0.000001811 -0.000011803 -0.000000006 0.000001390 0.000003511 -0.000000484 0.000007655 0.000003228 0.000015942 -0.000001173 -0.000009283 0.000006455 0.000005153 0.000005601 -0.000002155 0.000017955 0.000004180 0.000002643 -0.000004259 0.000002790 -0.000001212 -0.000013702 -0.000000484 -0.000001267 -0.000007696 -0.000007513 -0.000008088 -0.000002226 -0.000002929 0.000002936 0.000010726 0.000009013 -0.000006785 -0.000008446 -0.000012656 0.000009252 -0.000000835 0.000002405 0.000003168 0.000004221 0.000016016 -0.000006496 -0.000000984 -0.000000228 -0.000007543 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:-2.5659,1.0156,-1.7045;-1.7306,1.085,-2.1951;-3.2795,.9282,-2.3433;1.1579,.6408,.5942;-.9173,-3.129,-.0529;5.2469,.9326,1.4623;-3.4487,.3448,2.872;-3.6162,1.1779,3.3253;.3226,1.2916,.4274;-.5578,.8126,.6487;-4.027,-.3099,3.2773;.302,1.4727,-.5496;-.7906,-2.2713,-.4689;-1.2665,-1.6069,.0664;2.1833,-.2907,.642;2.2228,-.7837,-.1974;4.6822,.1604,1.5729;5.0582,-.3547,2.2949;-1.8801,.0262,.6745;-2.457,.1347,1.4632;-2.3661,.3553,-.1185;1.2925,-1.2993,-1.7997;1.6688,-1.8939,-2.458;.5373,-1.78,-1.3701;.2263,1.168,-2.2414;.6431,1.7502,-2.8868;.6614,.2847,-2.3067;3.09,-.0975,.9677; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization basicity/ CONF162 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:-2.5659,1.0156,-1.7045;-1.7306,1.085,-2.1951;-3.2795,.9282,-2.3433;1.1579,.6408,.5942;-.9173,-3.129,-.0529;5.2469,.9326,1.4623;-3.4487,.3448,2.872;-3.6162,1.1779,3.3253;.3226,1.2916,.4274;-.5578,.8126,.6487;-4.027,-.3099,3.2773;.302,1.4727,-.5496;-.7906,-2.2713,-.4689;-1.2665,-1.6069,.0664;2.1833,-.2907,.642;2.2228,-.7837,-.1974;4.6822,.1604,1.5729;5.0582,-.3547,2.2949;-1.8801,.0262,.6745;-2.457,.1347,1.4632;-2.3661,.3553,-.1185;1.2925,-1.2993,-1.7997;1.6688,-1.8939,-2.458;.5373,-1.78,-1.3701;.2263,1.168,-2.2414;.6431,1.7502,-2.8868;.6614,.2847,-2.3067;3.09,-.0975,.9677; Optimization basicity/ CONF162 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/CONF162/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 6 7 7 7 9 9 10 12 13 13 14 15 15 16 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 24 19 16 28 22 18 28 20 21 23 24 27 26 27 0.9712 0.9617 1.7295 1.072 1.3861 0.9616 0.963 0.9631 0.963 1.7356 1.0264 0.9939 1.5387 1.7207 0.977 1.6783 1.8475 0.9742 0.9827 1.9232 0.9633 1.7228 0.9832 0.9867 0.9636 0.993 1.7789 0.964 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 9 5 5 14 13 4 4 16 15 6 6 18 10 10 10 14 14 20 1 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 21 22 22 22 22 22 22 25 25 25 27 3 21 21 11 20 20 10 12 12 25 14 24 24 19 16 28 28 22 18 28 28 14 20 21 20 21 21 19 23 24 27 24 27 27 26 27 27 25 108.0157 113.0259 131.3 106.5917 125.8838 127.0462 110.5787 106.2488 106.2153 159.2533 107.7817 126.7023 118.7148 160.6152 109.8996 124.1847 110.3432 146.4962 106.6204 128.4375 122.9505 99.2564 117.4681 103.8495 123.8154 101.1804 108.597 157.118 123.0739 97.8853 99.8061 107.0902 119.5585 106.5338 122.1603 101.7804 107.7957 159.1682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 7 13 15 9 9 7 13 15 4 10 20 24 28 4 10 20 24 28 15 19 19 22 17 15 19 19 22 17 5 2 6 1 26 5 2 6 1 26 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5171 178.8649 171.5187 182.5826 173.7428 174.7203 180.4724 170.2407 181.8097 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 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 10 9 9 5 24 5 5 5 14 14 14 13 13 13 4 28 4 4 16 16 15 15 15 10 14 20 16 23 24 12 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 19 19 19 22 22 22 25 25 3 21 21 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 12 12 25 25 14 14 22 22 22 22 22 22 19 19 19 16 16 17 17 17 17 22 22 22 21 21 21 27 27 27 27 27 21 19 19 10 14 21 10 14 21 16 28 16 28 14 20 21 14 20 21 25 25 26 27 19 19 16 23 27 16 23 27 10 20 21 22 22 6 18 6 18 23 24 27 1 1 1 25 25 25 22 22 146.4299 8.1475 153.3018 41.2032 165.1791 -76.0041 -147.3563 -23.3804 95.4364 83.0999 -144.3935 -29.3671 103.1394 -31.9721 105.416 -134.7361 79.6599 -142.9521 -23.1041 57.6665 -60.1113 -150.6895 -30.695 173.6551 20.6125 -82.7301 46.4179 176.5811 62.0178 -168.8342 -38.671 -44.941 -177.1365 61.2855 -19.1985 -159.6877 -40.0298 121.9922 95.1027 -102.8753 -176.4053 -60.0302 48.3606 28.4957 -74.0726 154.2417 -46.5574 176.1612 54.7772 19.1251 148.7686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00028 0.00028 0.00042 0.00061 0.00070 0.00080 0.00095 0.00111 0.00131 0.00154 0.00192 0.00232 0.00355 0.00483 0.00599 0.00611 0.00690 0.00789 0.00883 0.00920 0.01000 0.01071 0.01104 0.01158 0.01255 0.01291 0.01338 0.01422 0.01516 0.01569 0.01696 0.01773 0.01865 0.01906 0.02030 0.02060 0.02149 0.02236 0.02409 0.02491 0.02791 0.02916 0.03092 0.03454 0.04188 0.04300 0.05238 0.06092 0.06153 0.06365 0.07232 0.07963 0.08254 0.10267 0.10336 0.10363 0.11752 0.26758 0.31342 0.38826 0.40353 0.43395 0.44601 0.46239 0.46715 0.47003 0.47388 0.48161 0.50562 0.53466 0.53493 0.53510 0.53523 0.54023 0.54036 0.54202 0.54273 Angle between quadratic step and forces= 75.69 degrees. 1 2 3 0.00115601 0.00000117 0.00000000 0.00000120 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 1.83523 1.81739 3.26837 2.02581 2.61938 1.81723 1.81973 1.82000 1.81982 3.27973 1.93962 1.87814 2.90767 3.25164 1.84626 3.17161 3.49124 1.84102 1.85696 3.63432 1.82033 3.25561 1.85796 1.86452 1.82088 1.87647 3.36155 1.82162 1.86481 1.88523 1.97267 2.29162 1.86038 2.19709 2.21737 1.92996 1.85439 1.85381 2.77949 1.88114 2.21137 2.07196 2.80326 1.91811 2.16743 1.92585 2.55684 1.86088 2.24166 2.14589 1.73235 2.05021 1.81252 2.16099 1.76593 1.89537 2.74223 2.14804 1.70842 1.74195 1.86908 2.08669 1.85937 2.13210 1.77640 1.88139 2.77801 3.04696 2.95863 3.12178 2.99357 3.18667 3.03238 3.04944 3.14984 2.97126 3.17318 2.55568 0.14220 2.67562 0.71913 2.88292 -1.32652 -2.57185 -0.40806 1.66568 1.45037 -2.52014 -0.51255 1.80012 -0.55802 1.83986 -2.35159 1.39033 -2.49498 -0.40324 1.00647 -1.04914 -2.63003 -0.53573 3.03085 0.35976 -1.44391 0.81015 3.08192 1.08241 -2.94671 -0.67494 -0.78437 -3.09161 1.06963 -0.33508 -2.78708 -0.69865 2.12917 1.65986 -1.79551 -3.07885 -1.04772 0.84405 0.49734 -1.29281 2.69203 -0.81258 3.07459 0.95604 0.33380 2.59650 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00048 -0.00007 0.00004 -0.00016 0.00034 -0.00023 -0.00003 0.00011 0.00007 0.00029 -0.00010 -0.00292 0.00063 -0.00234 0.00333 0.00350 0.00333 0.00071 0.00087 0.00070 0.00034 0.00132 0.00038 0.00136 -0.00027 -0.00000 -0.00009 -0.00014 0.00013 0.00004 0.00055 0.00058 -0.00094 -0.00099 -0.00027 0.00098 0.00143 0.00096 0.00121 0.00002 -0.00044 -0.00020 -0.00089 -0.00096 -0.00076 0.00045 -0.00070 -0.00127 -0.00090 -0.00028 0.00009 -0.00008 -0.00054 -0.00036 -0.00079 -0.00092 -0.00092 -0.00174 -0.00182 -0.00193 0.00178 0.00143 1.83525 1.81739 3.26835 2.02529 2.62039 1.81724 1.81972 1.82000 1.81981 3.27964 1.93981 1.87823 2.90691 3.25070 1.84621 3.17240 3.49222 1.84092 1.85694 3.63661 1.82032 3.25579 1.85798 1.86456 1.82088 1.87638 3.36162 1.82163 1.86480 1.88516 1.97231 2.29061 1.86040 2.19683 2.21732 1.92990 1.85449 1.85377 2.78001 1.88102 2.21114 2.07167 2.80280 1.91840 2.16807 1.92576 2.55598 1.86085 2.24098 2.14667 1.73251 2.05006 1.81264 2.16114 1.76570 1.89532 2.74224 2.14786 1.70814 1.74215 1.86896 2.08684 1.85955 2.13171 1.77651 1.88146 2.77753 3.04689 2.95868 3.12162 2.99390 3.18643 3.03236 3.04956 3.14991 2.97155 3.17308 2.55277 0.14283 2.67328 0.72246 2.88642 -1.32320 -2.57115 -0.40719 1.66638 1.45070 -2.51882 -0.51218 1.80148 -0.55829 1.83986 -2.35168 1.39018 -2.49486 -0.40321 1.00702 -1.04856 -2.63097 -0.53672 3.03059 0.36073 -1.44248 0.81111 3.08313 1.08244 -2.94716 -0.67514 -0.78525 -3.09257 1.06887 -0.33463 -2.78777 -0.69992 2.12827 1.65958 -1.79542 -3.07893 -1.04826 0.84369 0.49656 -1.29373 2.69111 -0.81432 3.07277 0.95412 0.33558 2.59793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005508 0.001156 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.978677e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 587.3079351267 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) -0.0234531109 0.000000 0.971161 0.000000 0.961720 1.563899 0.000000 4.392202 4.039935 5.329381 0.000000 4.756439 4.796725 5.223653 4.351646 0.000000 8.430632 7.879431 9.337166 4.190300 7.535942 0.000000 4.708907 5.401374 5.250473 5.147469 5.199043 8.828690 0.000000 5.140903 5.834283 5.684038 5.526232 6.102898 9.060080 0.963104 0.000000 3.600614 3.336991 4.558913 1.072010 4.616280 5.044703 4.592914 4.891292 0.000000 3.100220 3.088178 4.046357 1.725171 4.019715 5.862687 3.676796 4.080582 1.026404 0.000000 5.358212 6.096398 5.803614 5.914867 5.357905 9.531139 0.963006 1.544224 5.441088 4.494945 0.000000 3.125267 2.643700 4.042373 1.653244 4.786409 5.365837 5.200664 5.518506 0.993868 1.615860 6.046720 0.000000 3.934790 3.889537 4.465971 3.661608 0.961637 7.102549 5.007110 5.854666 3.838895 3.288486 5.324958 3.901076 0.000000 3.420812 3.546238 4.035472 3.347858 1.566243 7.128927 4.054925 4.888406 3.325135 2.587513 4.428575 3.510470 0.977001 0.000000 5.455916 5.025920 6.343458 1.386115 4.260575 3.399318 6.090612 6.556717 2.451934 2.954812 6.746270 2.840604 3.741756 3.736874 0.000000 5.332957 4.807505 6.149053 1.946718 3.922018 3.852962 6.546789 7.095846 2.882358 3.316014 7.166432 2.984136 3.371585 3.594778 0.974228 0.000000 8.000522 7.495151 8.905941 3.689096 6.694711 0.962957 8.236083 8.542210 4.647410 5.360743 8.886847 5.041251 6.327291 6.385943 2.704647 3.173996 0.000000 8.717760 8.265596 9.626812 4.369803 6.993994 1.544613 8.555021 8.868722 5.350105 5.967548 9.138183 5.835433 6.746881 6.821693 3.316831 3.799342 0.963277 0.000000 2.666310 3.062367 3.446588 3.100569 3.378075 7.227449 2.718612 3.371517 2.552259 1.538673 3.390652 2.890039 2.788023 1.847485 4.075807 4.271984 6.624879 7.135111 0.000000 3.289781 3.848898 3.974359 3.752146 3.914228 7.745072 1.735561 2.428837 3.183900 2.174800 2.439959 3.667912 3.507015 2.530141 4.731507 5.049904 7.140078 7.576817 0.983189 0.000000 1.729548 2.290957 2.472217 3.606717 3.774123 7.796839 3.180423 3.754891 2.898933 2.016883 3.838286 2.924589 3.082934 2.256897 4.657548 4.728845 7.251103 7.838936 0.986659 1.599652 0.000000 4.500572 3.870468 5.114759 3.084301 3.358978 5.591005 6.856142 7.516483 3.551549 3.725418 7.419679 3.198144 2.656177 3.182030 2.787915 1.923198 4.999587 5.642561 4.236046 5.173188 4.353150 0.000000 5.192833 4.527577 5.697659 4.000190 3.741424 6.013364 7.720686 8.415069 4.503893 4.683448 8.236758 4.104181 3.185533 3.882102 3.527686 2.578708 5.435946 6.037153 5.108220 6.042626 5.178111 0.963568 0.000000 4.190151 3.746012 4.780152 3.178637 2.381338 6.128677 6.196604 6.931604 3.565354 3.463603 6.677697 3.362878 1.678344 2.312358 2.995887 2.282256 5.441223 5.991801 3.645063 4.545277 3.815245 0.992983 1.573799 0.000000 2.847377 1.959171 3.515476 3.030973 4.955979 6.243395 6.350568 6.764102 2.673400 3.015625 7.122528 1.720696 4.000596 3.905627 3.777781 3.460208 5.951486 6.800300 3.774001 4.689550 3.447852 2.723865 3.391579 3.089777 0.000000 3.497846 2.560344 4.044537 3.689635 5.854273 6.385803 7.202878 7.553782 3.361089 3.849833 8.003109 2.378195 4.906553 4.861829 4.357714 4.018527 6.223446 7.125550 4.692720 5.580597 4.320251 3.301923 3.809850 3.843682 0.963960 0.000000 3.363373 2.524817 3.993310 2.964553 4.384689 5.970924 6.611733 7.128462 2.933223 3.240316 7.315411 2.151263 3.466855 3.595292 3.367747 2.833435 5.588739 6.396483 3.926012 4.894804 3.736189 1.778858 2.404978 2.270618 0.986815 1.576221 0.000000 6.353669 5.885574 7.251598 2.101797 5.127427 2.440891 6.824670 7.222021 3.143292 3.773151 7.485345 3.541365 4.674239 4.697817 0.982663 1.606353 1.722795 2.387720 4.980255 5.573892 5.581617 3.511976 4.120961 3.848663 4.483428 4.925319 4.094623 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5955,-1.7202,-.9037;-1.756,-2.1861,-1.0498;-3.2869,-2.3799,-.7958;1.0924,.6551,-.6819;-.7062,-.1985,3.1877;5.1314,1.6381,-1.2101;-3.5336,2.8011,.0194;-3.7676,3.2838,-.7805;.2186,.4939,-1.2817;-.6319,.673,-.7357;-4.075,3.1644,.7281;.2078,-.475,-1.5025;-.6288,-.5757,2.3065;-1.1608,-.0259,1.6988;2.1774,.6907,.1799;2.2694,-.1669,.6328;4.6182,1.7025,-.3978;5.012,2.4121,.1212;-1.8978,.633,.138;-2.4983,1.4106,.1022;-2.3871,-.158,-.1913;1.4128,-1.8122,1.141;1.8435,-2.4845,1.6804;.6826,-1.4219,1.6892;.1912,-2.1793,-1.2658;.5819,-2.7894,-1.9016;.6869,-2.2696,-.4173;3.0613,1.047,-.0596; 0.7876485 0.4362420 0.3635776 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= 2.05D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656900969293 -688.656900969 1 6.864472231037e+02 -2.791150714483e+03 8.287621083942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.57D+01 1.30D+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= 1.50D+00 1.75D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.05D-02 9.17D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.54D-05 5.09D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-08 2.35D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.95D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.80D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.383 -0.838 74.965 0.155 1.519 70.171 89.786 -1.906 86.512 -0.467 1.864 85.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3916.300S Tue Aug 1 12:23:01 2023 -19.30380 -19.27907 -19.26619 -19.26568 -19.26513 -19.25891 -19.25788 -19.25005 -19.24840 -1.21121 -1.16760 -1.15940 -1.15777 -1.15318 -1.14790 -1.14161 -1.13454 -1.13017 -0.71165 -0.70717 -0.69456 -0.68334 -0.68081 -0.67603 -0.67552 -0.67287 -0.66585 -0.66074 -0.58373 -0.56719 -0.55427 -0.54876 -0.53601 -0.52135 -0.51340 -0.50726 -0.49675 -0.47656 -0.46715 -0.46640 -0.45845 -0.45757 -0.45675 -0.44477 -0.44249 -0.12330 -0.09904 -0.09461 -0.08057 -0.06969 -0.05434 -0.04510 -0.01947 -0.01394 -0.01209 -0.00688 -0.00369 0.00175 0.01092 0.01472 0.02154 0.02650 0.03374 0.04238 0.04448 0.05925 0.06029 0.06332 0.06904 0.07532 0.07979 0.08465 0.09027 0.09790 0.10098 0.10616 0.11509 0.11924 0.12225 0.12472 0.13661 0.14108 0.14960 0.15545 0.16211 0.16582 0.16790 0.17832 0.19179 0.20212 0.21269 0.21612 0.23356 0.23776 0.26612 0.26939 0.29573 0.31718 0.32892 0.36423 0.36962 0.37528 0.38183 0.38607 0.39909 0.40296 0.40947 0.42433 0.42877 0.44477 0.45324 0.46242 0.47249 0.48296 0.50490 0.51516 0.53329 0.55621 0.56919 0.76887 0.78645 0.79195 0.80293 0.81877 0.82747 0.83011 0.85053 0.86012 0.86729 0.87522 0.87787 0.88708 0.90493 0.91308 0.91645 0.92569 0.93193 0.94036 0.94721 0.95153 0.95848 0.97357 0.98898 0.99714 1.02334 1.03411 1.08396 1.10694 1.11541 1.12722 1.12751 1.14416 1.14863 1.16226 1.16795 1.18342 1.18791 1.21605 1.23095 1.24823 1.27436 1.28085 1.28900 1.29438 1.31721 1.32520 1.34480 1.34845 1.35629 1.36784 1.37825 1.40303 1.41614 1.42259 1.43695 1.44092 1.46320 1.47720 1.49985 1.50631 1.52112 1.53960 1.55601 1.58076 1.59271 1.60520 1.64510 1.68483 1.72556 1.73245 1.78260 1.79977 1.85034 1.85305 1.88815 1.90313 1.90772 1.92037 1.95103 1.95503 2.01915 2.07750 2.09773 2.10411 2.12891 2.15730 2.17311 2.19408 2.22778 2.23635 2.24983 2.26235 2.26579 2.29458 2.33194 2.35561 2.39604 2.40586 2.43657 2.44293 2.47912 2.49420 2.54891 2.56574 2.60885 2.63632 2.64745 2.65654 2.68316 2.69899 2.75428 2.92764 2.94258 2.95284 2.96155 2.97896 2.99858 3.00069 3.00450 3.00630 3.01248 3.02112 3.02652 3.03404 3.03902 3.04523 3.10650 3.14543 3.15487 3.16663 3.17450 3.18597 3.19104 3.19817 3.20807 3.23037 3.25535 3.45791 3.55801 3.56121 3.56404 3.57453 3.59876 3.60751 3.61727 3.62499 3.70936 3.71851 3.73297 3.73572 3.77146 3.78179 3.78954 3.81250 3.82211 3.84542 4.80275 4.80402 4.83860 4.84445 4.85601 4.87162 4.90219 4.91600 4.98830 5.19859 5.24324 5.24501 5.25371 5.28001 5.30532 5.32358 5.35782 5.48943 5.49211 5.50401 5.52485 5.53876 5.54111 5.55826 5.58613 5.59990 5.73888 49.71568 49.73142 49.73314 49.75247 49.76672 49.77918 49.80035 49.81691 49.84132 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 -0.651377 0.346323 0.320361 0.485893 0.310653 0.309565 -0.625472 0.306587 -0.521615 0.431934 0.308101 0.359760 -0.666264 0.366162 -0.750370 0.345587 -0.619562 0.304995 -0.873635 0.542716 0.420158 -0.721375 0.331927 0.410466 -0.692809 0.327469 0.372992 0.520830 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 0.015307 -0.010784 0.755972 0.010551 0.116047 -0.005003 0.089239 0.021018 0.007653 1.00000 5.22428087e-01 2.52834884e-01 2.50172110e-02 8.23825339e+01 -8.37884409e-01 7.49645246e+01 1.54740224e-01 1.51940772e+00 7.01706491e+01 -3.5732 -1.1774 0.0001 0.0006 0.0007 2.1076 24.1267 31.5410 38.1181 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 24.1260 31.5408 38.1162 46.9552 53.8642 60.4324 71.3831 75.1264 81.3354 86.6722 92.6502 113.0248 152.4920 156.0363 161.9449 175.4469 182.0781 188.4643 202.8143 214.2253 244.5955 249.1962 270.4507 283.0693 289.3401 302.9219 310.8305 349.3137 394.8976 404.2546 418.3145 449.1646 462.2743 503.8247 542.3212 586.9179 616.9684 668.9671 693.8165 732.0322 790.4635 798.6583 830.4586 861.9843 927.7005 935.7435 962.9578 1071.8657 1455.2365 1615.0293 1624.4251 1636.0735 1637.1660 1654.5924 1658.7647 1658.9237 1677.0981 1722.9823 1802.4797 2046.4180 2720.2746 3263.4607 3298.9011 3407.4340 3428.0320 3471.7998 3477.5388 3588.9475 3651.3929 3691.8591 3815.5433 3816.2535 3855.0170 3859.1909 3887.5344 3893.0713 3912.0785 3912.7297 4.9685 4.5651 4.0316 4.7308 4.1593 4.8825 4.7386 1.1287 5.0258 2.9872 1.2476 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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/ CONF162 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 45 587.3079351267 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) -0.0234531109 0.000000 0.971161 0.000000 0.961720 1.563899 0.000000 4.392202 4.039935 5.329381 0.000000 4.756439 4.796725 5.223653 4.351646 0.000000 8.430632 7.879431 9.337166 4.190300 7.535942 0.000000 4.708907 5.401374 5.250473 5.147469 5.199043 8.828690 0.000000 5.140903 5.834283 5.684038 5.526232 6.102898 9.060080 0.963104 0.000000 3.600614 3.336991 4.558913 1.072010 4.616280 5.044703 4.592914 4.891292 0.000000 3.100220 3.088178 4.046357 1.725171 4.019715 5.862687 3.676796 4.080582 1.026404 0.000000 5.358212 6.096398 5.803614 5.914867 5.357905 9.531139 0.963006 1.544224 5.441088 4.494945 0.000000 3.125267 2.643700 4.042373 1.653244 4.786409 5.365837 5.200664 5.518506 0.993868 1.615860 6.046720 0.000000 3.934790 3.889537 4.465971 3.661608 0.961637 7.102549 5.007110 5.854666 3.838895 3.288486 5.324958 3.901076 0.000000 3.420812 3.546238 4.035472 3.347858 1.566243 7.128927 4.054925 4.888406 3.325135 2.587513 4.428575 3.510470 0.977001 0.000000 5.455916 5.025920 6.343458 1.386115 4.260575 3.399318 6.090612 6.556717 2.451934 2.954812 6.746270 2.840604 3.741756 3.736874 0.000000 5.332957 4.807505 6.149053 1.946718 3.922018 3.852962 6.546789 7.095846 2.882358 3.316014 7.166432 2.984136 3.371585 3.594778 0.974228 0.000000 8.000522 7.495151 8.905941 3.689096 6.694711 0.962957 8.236083 8.542210 4.647410 5.360743 8.886847 5.041251 6.327291 6.385943 2.704647 3.173996 0.000000 8.717760 8.265596 9.626812 4.369803 6.993994 1.544613 8.555021 8.868722 5.350105 5.967548 9.138183 5.835433 6.746881 6.821693 3.316831 3.799342 0.963277 0.000000 2.666310 3.062367 3.446588 3.100569 3.378075 7.227449 2.718612 3.371517 2.552259 1.538673 3.390652 2.890039 2.788023 1.847485 4.075807 4.271984 6.624879 7.135111 0.000000 3.289781 3.848898 3.974359 3.752146 3.914228 7.745072 1.735561 2.428837 3.183900 2.174800 2.439959 3.667912 3.507015 2.530141 4.731507 5.049904 7.140078 7.576817 0.983189 0.000000 1.729548 2.290957 2.472217 3.606717 3.774123 7.796839 3.180423 3.754891 2.898933 2.016883 3.838286 2.924589 3.082934 2.256897 4.657548 4.728845 7.251103 7.838936 0.986659 1.599652 0.000000 4.500572 3.870468 5.114759 3.084301 3.358978 5.591005 6.856142 7.516483 3.551549 3.725418 7.419679 3.198144 2.656177 3.182030 2.787915 1.923198 4.999587 5.642561 4.236046 5.173188 4.353150 0.000000 5.192833 4.527577 5.697659 4.000190 3.741424 6.013364 7.720686 8.415069 4.503893 4.683448 8.236758 4.104181 3.185533 3.882102 3.527686 2.578708 5.435946 6.037153 5.108220 6.042626 5.178111 0.963568 0.000000 4.190151 3.746012 4.780152 3.178637 2.381338 6.128677 6.196604 6.931604 3.565354 3.463603 6.677697 3.362878 1.678344 2.312358 2.995887 2.282256 5.441223 5.991801 3.645063 4.545277 3.815245 0.992983 1.573799 0.000000 2.847377 1.959171 3.515476 3.030973 4.955979 6.243395 6.350568 6.764102 2.673400 3.015625 7.122528 1.720696 4.000596 3.905627 3.777781 3.460208 5.951486 6.800300 3.774001 4.689550 3.447852 2.723865 3.391579 3.089777 0.000000 3.497846 2.560344 4.044537 3.689635 5.854273 6.385803 7.202878 7.553782 3.361089 3.849833 8.003109 2.378195 4.906553 4.861829 4.357714 4.018527 6.223446 7.125550 4.692720 5.580597 4.320251 3.301923 3.809850 3.843682 0.963960 0.000000 3.363373 2.524817 3.993310 2.964553 4.384689 5.970924 6.611733 7.128462 2.933223 3.240316 7.315411 2.151263 3.466855 3.595292 3.367747 2.833435 5.588739 6.396483 3.926012 4.894804 3.736189 1.778858 2.404978 2.270618 0.986815 1.576221 0.000000 6.353669 5.885574 7.251598 2.101797 5.127427 2.440891 6.824670 7.222021 3.143292 3.773151 7.485345 3.541365 4.674239 4.697817 0.982663 1.606353 1.722795 2.387720 4.980255 5.573892 5.581617 3.511976 4.120961 3.848663 4.483428 4.925319 4.094623 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5955,-1.7202,-.9037;-1.756,-2.1861,-1.0498;-3.2869,-2.3799,-.7958;1.0924,.6551,-.6819;-.7062,-.1985,3.1877;5.1314,1.6381,-1.2101;-3.5336,2.8011,.0194;-3.7676,3.2838,-.7805;.2186,.4939,-1.2817;-.6319,.673,-.7357;-4.075,3.1644,.7281;.2078,-.475,-1.5025;-.6288,-.5757,2.3065;-1.1608,-.0259,1.6988;2.1774,.6907,.1799;2.2694,-.1669,.6328;4.6182,1.7025,-.3978;5.012,2.4121,.1212;-1.8978,.633,.138;-2.4983,1.4106,.1022;-2.3871,-.158,-.1913;1.4128,-1.8122,1.141;1.8435,-2.4845,1.6804;.6826,-1.4219,1.6892;.1912,-2.1793,-1.2658;.5819,-2.7894,-1.9016;.6869,-2.2696,-.4173;3.0613,1.047,-.0596; 0.7876485 0.4362420 0.3635776 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= 2.05D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656900969281 -688.656900969 1 6.864472219053e+02 -2.791150714711e+03 8.287621098201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.800S Tue Aug 1 12:23:07 2023 -19.30380 -19.27907 -19.26619 -19.26568 -19.26513 -19.25891 -19.25788 -19.25005 -19.24840 -1.21121 -1.16760 -1.15940 -1.15777 -1.15318 -1.14790 -1.14161 -1.13454 -1.13017 -0.71165 -0.70717 -0.69456 -0.68334 -0.68081 -0.67603 -0.67552 -0.67287 -0.66585 -0.66074 -0.58373 -0.56719 -0.55427 -0.54876 -0.53601 -0.52135 -0.51340 -0.50726 -0.49675 -0.47656 -0.46715 -0.46640 -0.45845 -0.45757 -0.45675 -0.44477 -0.44249 -0.12330 -0.09904 -0.09461 -0.08057 -0.06969 -0.05434 -0.04510 -0.01947 -0.01394 -0.01209 -0.00688 -0.00369 0.00175 0.01092 0.01472 0.02154 0.02650 0.03374 0.04238 0.04448 0.05925 0.06029 0.06332 0.06904 0.07532 0.07979 0.08465 0.09027 0.09790 0.10098 0.10616 0.11509 0.11924 0.12225 0.12472 0.13661 0.14108 0.14960 0.15545 0.16211 0.16582 0.16790 0.17832 0.19179 0.20212 0.21269 0.21612 0.23356 0.23776 0.26612 0.26939 0.29573 0.31718 0.32892 0.36423 0.36962 0.37528 0.38183 0.38607 0.39909 0.40296 0.40947 0.42433 0.42877 0.44477 0.45324 0.46242 0.47249 0.48296 0.50490 0.51516 0.53329 0.55621 0.56919 0.76887 0.78645 0.79195 0.80293 0.81877 0.82747 0.83011 0.85053 0.86012 0.86729 0.87522 0.87787 0.88708 0.90493 0.91308 0.91645 0.92569 0.93193 0.94036 0.94721 0.95153 0.95848 0.97357 0.98898 0.99714 1.02334 1.03411 1.08396 1.10694 1.11541 1.12722 1.12751 1.14416 1.14863 1.16226 1.16795 1.18342 1.18791 1.21605 1.23095 1.24823 1.27436 1.28085 1.28900 1.29438 1.31721 1.32520 1.34480 1.34845 1.35629 1.36784 1.37825 1.40303 1.41614 1.42259 1.43695 1.44092 1.46320 1.47720 1.49985 1.50631 1.52112 1.53960 1.55601 1.58076 1.59271 1.60520 1.64510 1.68483 1.72556 1.73245 1.78260 1.79977 1.85034 1.85305 1.88815 1.90313 1.90772 1.92037 1.95103 1.95503 2.01915 2.07750 2.09773 2.10411 2.12891 2.15730 2.17311 2.19408 2.22778 2.23635 2.24983 2.26235 2.26579 2.29458 2.33194 2.35561 2.39604 2.40586 2.43657 2.44293 2.47912 2.49420 2.54891 2.56574 2.60885 2.63632 2.64745 2.65654 2.68316 2.69899 2.75428 2.92764 2.94258 2.95284 2.96155 2.97896 2.99858 3.00069 3.00450 3.00630 3.01248 3.02112 3.02652 3.03404 3.03902 3.04523 3.10650 3.14543 3.15487 3.16663 3.17450 3.18597 3.19104 3.19817 3.20807 3.23037 3.25535 3.45791 3.55801 3.56121 3.56404 3.57453 3.59876 3.60751 3.61727 3.62499 3.70936 3.71851 3.73297 3.73572 3.77146 3.78179 3.78954 3.81250 3.82211 3.84542 4.80275 4.80402 4.83860 4.84445 4.85601 4.87162 4.90219 4.91600 4.98830 5.19859 5.24324 5.24501 5.25371 5.28001 5.30532 5.32359 5.35782 5.48943 5.49211 5.50401 5.52485 5.53876 5.54111 5.55826 5.58613 5.59990 5.73888 49.71568 49.73142 49.73314 49.75247 49.76672 49.77918 49.80035 49.81692 49.84132 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 -0.651377 0.346323 0.320361 0.485893 0.310653 0.309565 -0.625472 0.306587 -0.521615 0.431934 0.308101 0.359760 -0.666264 0.366162 -0.750370 0.345587 -0.619562 0.304994 -0.873635 0.542716 0.420158 -0.721375 0.331927 0.410466 -0.692809 0.327469 0.372993 0.520830 1.00000 1.3279 0.6426 0.0636 1.4766 6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910 25.2635 -1.7244 -23.5391 -4.7534 -4.7118 2.5910 75.3322 10.5939 30.2719 -28.3877 131.2141 -22.1324 9.9905 -7.6696 -15.1474 -15.6865 -642.0351 -624.4160 -352.9742 193.0906 -161.0539 -138.9647 29.4611 -42.2946 13.7203 70.9352 -334.2108 -168.9958 -26.1705 34.4960 -49.5043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF162 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.656901 RMSD=1.946e-09 Dipole=0.5258252,-0.0501524,0.2418161 Quadrupole=18.889748,-17.9185741,-0.9711739,0.8266346,-4.2053929,-1.0196107 PG=C01 [X(H19O9)] 0 -2.5658742944 1.0156322083 -1.7045486 0 -1.7305897847 1.0850324291 -2.1950955646 0 -3.2795339935 0.9281854609 -2.3432574072 0 1.1579172794 0.6407685094 0.5942109104 0 -0.9173441801 -3.1290240931 -0.052917259 0 5.2469107232 0.9325573479 1.4623169993 0 -3.4486747197 0.3448053589 2.8719633642 0 -3.6161667068 1.1778688433 3.3253067313 0 0.322583461 1.2916035598 0.427368441 0 -0.5578076763 0.8126208812 0.6487081973 0 -4.0269646478 -0.309936769 3.2772706144 0 0.3019682838 1.4727427117 -0.5496356283 0 -0.7905989675 -2.2713433277 -0.4689278016 0 -1.2664799751 -1.606856062 0.0663516817 0 2.1832634741 -0.2907360146 0.6419609298 0 2.2228175492 -0.7836615047 -0.1974320942 0 4.6822303209 0.1604280082 1.5729448888 0 5.0581543975 -0.3546750489 2.2949233828 0 -1.880072099 0.0261943675 0.6745049642 0 -2.4569587982 0.1347272227 1.463227028 0 -2.3661317847 0.3553285077 -0.1185354219 0 1.2925177402 -1.2992974028 -1.7997277787 0 1.6688088758 -1.8938802808 -2.4580123628 0 0.5373237988 -1.7800167513 -1.3700694413 0 0.2262754791 1.1679813449 -2.2414347405 0 0.643114715 1.750159084 -2.8868289362 0 0.661418794 0.2846946039 -2.3066982069 0 3.0900041152 -0.0975284168 0.9677200206 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5659,1.0156,-1.7045;-1.7306,1.085,-2.1951;-3.2795,.9282,-2.3433;1.1579,.6408,.5942;-.9173,-3.129,-.0529;5.2469,.9326,1.4623;-3.4487,.3448,2.872;-3.6162,1.1779,3.3253;.3226,1.2916,.4274;-.5578,.8126,.6487;-4.027,-.3099,3.2773;.302,1.4727,-.5496;-.7906,-2.2713,-.4689;-1.2665,-1.6069,.0664;2.1833,-.2907,.642;2.2228,-.7837,-.1974;4.6822,.1604,1.5729;5.0582,-.3547,2.2949;-1.8801,.0262,.6745;-2.457,.1347,1.4632;-2.3661,.3553,-.1185;1.2925,-1.2993,-1.7997;1.6688,-1.8939,-2.458;.5373,-1.78,-1.3701;.2263,1.168,-2.2414;.6431,1.7502,-2.8868;.6614,.2847,-2.3067;3.09,-.0975,.9677; 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/ CONF162 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 45 587.3079351267 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) -0.0234531109 0.000000 0.971161 0.000000 0.961720 1.563899 0.000000 4.392202 4.039935 5.329381 0.000000 4.756439 4.796725 5.223653 4.351646 0.000000 8.430632 7.879431 9.337166 4.190300 7.535942 0.000000 4.708907 5.401374 5.250473 5.147469 5.199043 8.828690 0.000000 5.140903 5.834283 5.684038 5.526232 6.102898 9.060080 0.963104 0.000000 3.600614 3.336991 4.558913 1.072010 4.616280 5.044703 4.592914 4.891292 0.000000 3.100220 3.088178 4.046357 1.725171 4.019715 5.862687 3.676796 4.080582 1.026404 0.000000 5.358212 6.096398 5.803614 5.914867 5.357905 9.531139 0.963006 1.544224 5.441088 4.494945 0.000000 3.125267 2.643700 4.042373 1.653244 4.786409 5.365837 5.200664 5.518506 0.993868 1.615860 6.046720 0.000000 3.934790 3.889537 4.465971 3.661608 0.961637 7.102549 5.007110 5.854666 3.838895 3.288486 5.324958 3.901076 0.000000 3.420812 3.546238 4.035472 3.347858 1.566243 7.128927 4.054925 4.888406 3.325135 2.587513 4.428575 3.510470 0.977001 0.000000 5.455916 5.025920 6.343458 1.386115 4.260575 3.399318 6.090612 6.556717 2.451934 2.954812 6.746270 2.840604 3.741756 3.736874 0.000000 5.332957 4.807505 6.149053 1.946718 3.922018 3.852962 6.546789 7.095846 2.882358 3.316014 7.166432 2.984136 3.371585 3.594778 0.974228 0.000000 8.000522 7.495151 8.905941 3.689096 6.694711 0.962957 8.236083 8.542210 4.647410 5.360743 8.886847 5.041251 6.327291 6.385943 2.704647 3.173996 0.000000 8.717760 8.265596 9.626812 4.369803 6.993994 1.544613 8.555021 8.868722 5.350105 5.967548 9.138183 5.835433 6.746881 6.821693 3.316831 3.799342 0.963277 0.000000 2.666310 3.062367 3.446588 3.100569 3.378075 7.227449 2.718612 3.371517 2.552259 1.538673 3.390652 2.890039 2.788023 1.847485 4.075807 4.271984 6.624879 7.135111 0.000000 3.289781 3.848898 3.974359 3.752146 3.914228 7.745072 1.735561 2.428837 3.183900 2.174800 2.439959 3.667912 3.507015 2.530141 4.731507 5.049904 7.140078 7.576817 0.983189 0.000000 1.729548 2.290957 2.472217 3.606717 3.774123 7.796839 3.180423 3.754891 2.898933 2.016883 3.838286 2.924589 3.082934 2.256897 4.657548 4.728845 7.251103 7.838936 0.986659 1.599652 0.000000 4.500572 3.870468 5.114759 3.084301 3.358978 5.591005 6.856142 7.516483 3.551549 3.725418 7.419679 3.198144 2.656177 3.182030 2.787915 1.923198 4.999587 5.642561 4.236046 5.173188 4.353150 0.000000 5.192833 4.527577 5.697659 4.000190 3.741424 6.013364 7.720686 8.415069 4.503893 4.683448 8.236758 4.104181 3.185533 3.882102 3.527686 2.578708 5.435946 6.037153 5.108220 6.042626 5.178111 0.963568 0.000000 4.190151 3.746012 4.780152 3.178637 2.381338 6.128677 6.196604 6.931604 3.565354 3.463603 6.677697 3.362878 1.678344 2.312358 2.995887 2.282256 5.441223 5.991801 3.645063 4.545277 3.815245 0.992983 1.573799 0.000000 2.847377 1.959171 3.515476 3.030973 4.955979 6.243395 6.350568 6.764102 2.673400 3.015625 7.122528 1.720696 4.000596 3.905627 3.777781 3.460208 5.951486 6.800300 3.774001 4.689550 3.447852 2.723865 3.391579 3.089777 0.000000 3.497846 2.560344 4.044537 3.689635 5.854273 6.385803 7.202878 7.553782 3.361089 3.849833 8.003109 2.378195 4.906553 4.861829 4.357714 4.018527 6.223446 7.125550 4.692720 5.580597 4.320251 3.301923 3.809850 3.843682 0.963960 0.000000 3.363373 2.524817 3.993310 2.964553 4.384689 5.970924 6.611733 7.128462 2.933223 3.240316 7.315411 2.151263 3.466855 3.595292 3.367747 2.833435 5.588739 6.396483 3.926012 4.894804 3.736189 1.778858 2.404978 2.270618 0.986815 1.576221 0.000000 6.353669 5.885574 7.251598 2.101797 5.127427 2.440891 6.824670 7.222021 3.143292 3.773151 7.485345 3.541365 4.674239 4.697817 0.982663 1.606353 1.722795 2.387720 4.980255 5.573892 5.581617 3.511976 4.120961 3.848663 4.483428 4.925319 4.094623 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5955,-1.7202,-.9037;-1.756,-2.1861,-1.0498;-3.2869,-2.3799,-.7958;1.0924,.6551,-.6819;-.7062,-.1985,3.1877;5.1314,1.6381,-1.2101;-3.5336,2.8011,.0194;-3.7676,3.2838,-.7805;.2186,.4939,-1.2817;-.6319,.673,-.7357;-4.075,3.1644,.7281;.2078,-.475,-1.5025;-.6288,-.5757,2.3065;-1.1608,-.0259,1.6988;2.1774,.6907,.1799;2.2694,-.1669,.6328;4.6182,1.7025,-.3978;5.012,2.4121,.1212;-1.8978,.633,.138;-2.4983,1.4106,.1022;-2.3871,-.158,-.1913;1.4128,-1.8122,1.141;1.8435,-2.4845,1.6804;.6826,-1.4219,1.6892;.1912,-2.1793,-1.2658;.5819,-2.7894,-1.9016;.6869,-2.2696,-.4173;3.0613,1.047,-.0596; 0.7876485 0.4362420 0.3635776 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= 2.05D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656900969280 -688.656900969 1 6.864472219053e+02 -2.791150714711e+03 8.287621098201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1406.300S Tue Aug 1 12:26:28 2023 -19.30380 -19.27907 -19.26619 -19.26568 -19.26513 -19.25891 -19.25788 -19.25005 -19.24840 -1.21121 -1.16760 -1.15940 -1.15777 -1.15318 -1.14790 -1.14161 -1.13454 -1.13017 -0.71165 -0.70717 -0.69456 -0.68334 -0.68081 -0.67603 -0.67552 -0.67287 -0.66585 -0.66074 -0.58373 -0.56719 -0.55427 -0.54876 -0.53601 -0.52135 -0.51340 -0.50726 -0.49675 -0.47656 -0.46715 -0.46640 -0.45845 -0.45757 -0.45675 -0.44477 -0.44249 -0.12330 -0.09904 -0.09461 -0.08057 -0.06969 -0.05434 -0.04510 -0.01947 -0.01394 -0.01209 -0.00688 -0.00369 0.00175 0.01092 0.01472 0.02154 0.02650 0.03374 0.04238 0.04448 0.05925 0.06029 0.06332 0.06904 0.07532 0.07979 0.08465 0.09027 0.09790 0.10098 0.10616 0.11509 0.11924 0.12225 0.12472 0.13661 0.14108 0.14960 0.15545 0.16211 0.16582 0.16790 0.17832 0.19179 0.20212 0.21269 0.21612 0.23356 0.23776 0.26612 0.26939 0.29573 0.31718 0.32892 0.36423 0.36962 0.37528 0.38183 0.38607 0.39909 0.40296 0.40947 0.42433 0.42877 0.44477 0.45324 0.46242 0.47249 0.48296 0.50490 0.51516 0.53329 0.55621 0.56919 0.76887 0.78645 0.79195 0.80293 0.81877 0.82747 0.83011 0.85053 0.86012 0.86729 0.87522 0.87787 0.88708 0.90493 0.91308 0.91645 0.92569 0.93193 0.94036 0.94721 0.95153 0.95848 0.97357 0.98898 0.99714 1.02334 1.03411 1.08396 1.10694 1.11541 1.12722 1.12751 1.14416 1.14863 1.16226 1.16795 1.18342 1.18791 1.21605 1.23095 1.24823 1.27436 1.28085 1.28900 1.29438 1.31721 1.32520 1.34480 1.34845 1.35629 1.36784 1.37825 1.40303 1.41614 1.42259 1.43695 1.44092 1.46320 1.47720 1.49985 1.50631 1.52112 1.53960 1.55601 1.58076 1.59271 1.60520 1.64510 1.68483 1.72556 1.73245 1.78260 1.79977 1.85034 1.85305 1.88815 1.90313 1.90772 1.92037 1.95103 1.95503 2.01915 2.07750 2.09773 2.10411 2.12891 2.15730 2.17311 2.19408 2.22778 2.23635 2.24983 2.26235 2.26579 2.29458 2.33194 2.35561 2.39604 2.40586 2.43657 2.44293 2.47912 2.49420 2.54891 2.56574 2.60885 2.63632 2.64745 2.65654 2.68316 2.69899 2.75428 2.92764 2.94258 2.95284 2.96155 2.97896 2.99858 3.00069 3.00450 3.00630 3.01248 3.02112 3.02652 3.03404 3.03902 3.04523 3.10650 3.14543 3.15487 3.16663 3.17450 3.18597 3.19104 3.19817 3.20807 3.23037 3.25535 3.45791 3.55801 3.56121 3.56404 3.57453 3.59876 3.60751 3.61727 3.62499 3.70936 3.71851 3.73297 3.73572 3.77146 3.78179 3.78954 3.81250 3.82211 3.84542 4.80275 4.80402 4.83860 4.84445 4.85601 4.87162 4.90219 4.91600 4.98830 5.19859 5.24324 5.24501 5.25371 5.28001 5.30532 5.32359 5.35782 5.48943 5.49211 5.50401 5.52485 5.53876 5.54111 5.55826 5.58613 5.59990 5.73888 49.71568 49.73142 49.73314 49.75247 49.76672 49.77918 49.80035 49.81692 49.84132 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 -0.651377 0.346323 0.320361 0.485893 0.310653 0.309565 -0.625472 0.306587 -0.521615 0.431934 0.308101 0.359760 -0.666264 0.366162 -0.750370 0.345587 -0.619562 0.304994 -0.873635 0.542716 0.420158 -0.721375 0.331927 0.410466 -0.692809 0.327469 0.372993 0.520830 1.00000 1.3279 0.6426 0.0636 1.4766 6.1703 -20.8176 -42.6323 -4.7534 -4.7118 2.5910 25.2635 -1.7244 -23.5391 -4.7534 -4.7118 2.5910 75.3322 10.5939 30.2719 -28.3877 131.2141 -22.1324 9.9905 -7.6696 -15.1474 -15.6865 -642.0351 -624.4160 -352.9742 193.0906 -161.0539 -138.9647 29.4611 -42.2946 13.7203 70.9352 -334.2108 -168.9958 -26.1705 34.4960 -49.5043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF162 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.656901 RMSD=1.946e-09 Dipole=0.5258252,-0.0501524,0.2418161 Quadrupole=18.889748,-17.9185741,-0.9711739,0.8266346,-4.2053929,-1.0196107 PG=C01 [X(H19O9)] 0 -2.5658742944 1.0156322083 -1.7045486 0 -1.7305897847 1.0850324291 -2.1950955646 0 -3.2795339935 0.9281854609 -2.3432574072 0 1.1579172794 0.6407685094 0.5942109104 0 -0.9173441801 -3.1290240931 -0.052917259 0 5.2469107232 0.9325573479 1.4623169993 0 -3.4486747197 0.3448053589 2.8719633642 0 -3.6161667068 1.1778688433 3.3253067313 0 0.322583461 1.2916035598 0.427368441 0 -0.5578076763 0.8126208812 0.6487081973 0 -4.0269646478 -0.309936769 3.2772706144 0 0.3019682838 1.4727427117 -0.5496356283 0 -0.7905989675 -2.2713433277 -0.4689278016 0 -1.2664799751 -1.606856062 0.0663516817 0 2.1832634741 -0.2907360146 0.6419609298 0 2.2228175492 -0.7836615047 -0.1974320942 0 4.6822303209 0.1604280082 1.5729448888 0 5.0581543975 -0.3546750489 2.2949233828 0 -1.880072099 0.0261943675 0.6745049642 0 -2.4569587982 0.1347272227 1.463227028 0 -2.3661317847 0.3553285077 -0.1185354219 0 1.2925177402 -1.2992974028 -1.7997277787 0 1.6688088758 -1.8938802808 -2.4580123628 0 0.5373237988 -1.7800167513 -1.3700694413 0 0.2262754791 1.1679813449 -2.2414347405 0 0.643114715 1.750159084 -2.8868289362 0 0.661418794 0.2846946039 -2.3066982069 0 3.0900041152 -0.0975284168 0.9677200206 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5659,1.0156,-1.7045;-1.7306,1.085,-2.1951;-3.2795,.9282,-2.3433;1.1579,.6408,.5942;-.9173,-3.129,-.0529;5.2469,.9326,1.4623;-3.4487,.3448,2.872;-3.6162,1.1779,3.3253;.3226,1.2916,.4274;-.5578,.8126,.6487;-4.027,-.3099,3.2773;.302,1.4727,-.5496;-.7906,-2.2713,-.4689;-1.2665,-1.6069,.0664;2.1833,-.2907,.642;2.2228,-.7837,-.1974;4.6822,.1604,1.5729;5.0582,-.3547,2.2949;-1.8801,.0262,.6745;-2.457,.1347,1.4632;-2.3661,.3553,-.1185;1.2925,-1.2993,-1.7997;1.6688,-1.8939,-2.458;.5373,-1.78,-1.3701;.2263,1.168,-2.2414;.6431,1.7502,-2.8868;.6614,.2847,-2.3067;3.09,-.0975,.9677; 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/ CONF162 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 45 587.3079351267 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) -0.0234531109 0.000000 0.971161 0.000000 0.961720 1.563899 0.000000 4.392202 4.039935 5.329381 0.000000 4.756439 4.796725 5.223653 4.351646 0.000000 8.430632 7.879431 9.337166 4.190300 7.535942 0.000000 4.708907 5.401374 5.250473 5.147469 5.199043 8.828690 0.000000 5.140903 5.834283 5.684038 5.526232 6.102898 9.060080 0.963104 0.000000 3.600614 3.336991 4.558913 1.072010 4.616280 5.044703 4.592914 4.891292 0.000000 3.100220 3.088178 4.046357 1.725171 4.019715 5.862687 3.676796 4.080582 1.026404 0.000000 5.358212 6.096398 5.803614 5.914867 5.357905 9.531139 0.963006 1.544224 5.441088 4.494945 0.000000 3.125267 2.643700 4.042373 1.653244 4.786409 5.365837 5.200664 5.518506 0.993868 1.615860 6.046720 0.000000 3.934790 3.889537 4.465971 3.661608 0.961637 7.102549 5.007110 5.854666 3.838895 3.288486 5.324958 3.901076 0.000000 3.420812 3.546238 4.035472 3.347858 1.566243 7.128927 4.054925 4.888406 3.325135 2.587513 4.428575 3.510470 0.977001 0.000000 5.455916 5.025920 6.343458 1.386115 4.260575 3.399318 6.090612 6.556717 2.451934 2.954812 6.746270 2.840604 3.741756 3.736874 0.000000 5.332957 4.807505 6.149053 1.946718 3.922018 3.852962 6.546789 7.095846 2.882358 3.316014 7.166432 2.984136 3.371585 3.594778 0.974228 0.000000 8.000522 7.495151 8.905941 3.689096 6.694711 0.962957 8.236083 8.542210 4.647410 5.360743 8.886847 5.041251 6.327291 6.385943 2.704647 3.173996 0.000000 8.717760 8.265596 9.626812 4.369803 6.993994 1.544613 8.555021 8.868722 5.350105 5.967548 9.138183 5.835433 6.746881 6.821693 3.316831 3.799342 0.963277 0.000000 2.666310 3.062367 3.446588 3.100569 3.378075 7.227449 2.718612 3.371517 2.552259 1.538673 3.390652 2.890039 2.788023 1.847485 4.075807 4.271984 6.624879 7.135111 0.000000 3.289781 3.848898 3.974359 3.752146 3.914228 7.745072 1.735561 2.428837 3.183900 2.174800 2.439959 3.667912 3.507015 2.530141 4.731507 5.049904 7.140078 7.576817 0.983189 0.000000 1.729548 2.290957 2.472217 3.606717 3.774123 7.796839 3.180423 3.754891 2.898933 2.016883 3.838286 2.924589 3.082934 2.256897 4.657548 4.728845 7.251103 7.838936 0.986659 1.599652 0.000000 4.500572 3.870468 5.114759 3.084301 3.358978 5.591005 6.856142 7.516483 3.551549 3.725418 7.419679 3.198144 2.656177 3.182030 2.787915 1.923198 4.999587 5.642561 4.236046 5.173188 4.353150 0.000000 5.192833 4.527577 5.697659 4.000190 3.741424 6.013364 7.720686 8.415069 4.503893 4.683448 8.236758 4.104181 3.185533 3.882102 3.527686 2.578708 5.435946 6.037153 5.108220 6.042626 5.178111 0.963568 0.000000 4.190151 3.746012 4.780152 3.178637 2.381338 6.128677 6.196604 6.931604 3.565354 3.463603 6.677697 3.362878 1.678344 2.312358 2.995887 2.282256 5.441223 5.991801 3.645063 4.545277 3.815245 0.992983 1.573799 0.000000 2.847377 1.959171 3.515476 3.030973 4.955979 6.243395 6.350568 6.764102 2.673400 3.015625 7.122528 1.720696 4.000596 3.905627 3.777781 3.460208 5.951486 6.800300 3.774001 4.689550 3.447852 2.723865 3.391579 3.089777 0.000000 3.497846 2.560344 4.044537 3.689635 5.854273 6.385803 7.202878 7.553782 3.361089 3.849833 8.003109 2.378195 4.906553 4.861829 4.357714 4.018527 6.223446 7.125550 4.692720 5.580597 4.320251 3.301923 3.809850 3.843682 0.963960 0.000000 3.363373 2.524817 3.993310 2.964553 4.384689 5.970924 6.611733 7.128462 2.933223 3.240316 7.315411 2.151263 3.466855 3.595292 3.367747 2.833435 5.588739 6.396483 3.926012 4.894804 3.736189 1.778858 2.404978 2.270618 0.986815 1.576221 0.000000 6.353669 5.885574 7.251598 2.101797 5.127427 2.440891 6.824670 7.222021 3.143292 3.773151 7.485345 3.541365 4.674239 4.697817 0.982663 1.606353 1.722795 2.387720 4.980255 5.573892 5.581617 3.511976 4.120961 3.848663 4.483428 4.925319 4.094623 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5955,-1.7202,-.9037;-1.756,-2.1861,-1.0498;-3.2869,-2.3799,-.7958;1.0924,.6551,-.6819;-.7062,-.1985,3.1877;5.1314,1.6381,-1.2101;-3.5336,2.8011,.0194;-3.7676,3.2838,-.7805;.2186,.4939,-1.2817;-.6319,.673,-.7357;-4.075,3.1644,.7281;.2078,-.475,-1.5025;-.6288,-.5757,2.3065;-1.1608,-.0259,1.6988;2.1774,.6907,.1799;2.2694,-.1669,.6328;4.6182,1.7025,-.3978;5.012,2.4121,.1212;-1.8978,.633,.138;-2.4983,1.4106,.1022;-2.3871,-.158,-.1913;1.4128,-1.8122,1.141;1.8435,-2.4845,1.6804;.6826,-1.4219,1.6892;.1912,-2.1793,-1.2658;.5819,-2.7894,-1.9016;.6869,-2.2696,-.4173;3.0613,1.047,-.0596; 0.7876485 0.4362420 0.3635776 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= 1.32D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664778862808 -688.683236089296 -0.018457226488 -688.683314691356 -0.000078602060 -688.683359777921 -0.000045086565 -688.683371788974 -0.000012011053 -688.683371957652 -0.000000168678 -688.683372015034 -0.000000057382 -688.683372016660 -0.000000001626 -688.683372016779 -0.000000000119 -688.683372016821 -0.000000000042 -688.683372017 10 6.863811423360e+02 -2.791143610909e+03 8.287946145400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1325.800S Tue Aug 1 12:29:14 2023 -19.30440 -19.27834 -19.26592 -19.26562 -19.26447 -19.25973 -19.25849 -19.25049 -19.24859 -1.21070 -1.16620 -1.15867 -1.15701 -1.15193 -1.14730 -1.14108 -1.13378 -1.12957 -0.71122 -0.70651 -0.69342 -0.68251 -0.68049 -0.67467 -0.67436 -0.67193 -0.66516 -0.66009 -0.58413 -0.56741 -0.55444 -0.54903 -0.53637 -0.52175 -0.51378 -0.50786 -0.49777 -0.47648 -0.46785 -0.46685 -0.45967 -0.45845 -0.45786 -0.44606 -0.44360 -0.12439 -0.09996 -0.09531 -0.08189 -0.07072 -0.05556 -0.04646 -0.02077 -0.01558 -0.01353 -0.00776 -0.00482 0.00126 0.01018 0.01370 0.02038 0.02499 0.03231 0.04064 0.04256 0.05760 0.05830 0.06170 0.06611 0.07219 0.07676 0.08217 0.08803 0.09470 0.09884 0.10311 0.11184 0.11641 0.11842 0.12122 0.13174 0.13700 0.14482 0.15238 0.15749 0.16206 0.16265 0.17248 0.18473 0.19791 0.20496 0.20937 0.22167 0.22413 0.25248 0.26168 0.28253 0.29977 0.31556 0.33838 0.34786 0.34906 0.36272 0.36546 0.37102 0.38177 0.38468 0.39017 0.39901 0.40428 0.40755 0.41951 0.42715 0.43942 0.45500 0.45866 0.46999 0.48249 0.49492 0.50014 0.50473 0.50883 0.51167 0.52256 0.53303 0.55220 0.56355 0.57026 0.59003 0.60405 0.60765 0.61164 0.61720 0.63267 0.63636 0.63895 0.64429 0.64580 0.66200 0.68094 0.68785 0.69608 0.70511 0.72001 0.72639 0.74000 0.74634 0.75014 0.75660 0.76970 0.77236 0.77447 0.79991 0.80546 0.80976 0.82042 0.82869 0.83753 0.84461 0.85113 0.85388 0.85678 0.86041 0.87505 0.88581 0.89704 0.90869 0.91379 0.92166 0.92895 0.94093 0.94365 0.95113 0.96394 0.97388 0.97868 0.98858 0.99864 1.00414 1.00932 1.01441 1.02321 1.02622 1.03186 1.03734 1.04218 1.04883 1.05736 1.06324 1.08011 1.08294 1.09785 1.10504 1.11985 1.12353 1.13602 1.14936 1.16287 1.16858 1.18234 1.18902 1.20247 1.21054 1.22195 1.22927 1.24302 1.25033 1.25619 1.26739 1.27799 1.29939 1.30659 1.32848 1.33827 1.35835 1.36212 1.37023 1.37343 1.38804 1.39320 1.39951 1.41288 1.42121 1.42542 1.44194 1.44938 1.45466 1.47141 1.48635 1.49734 1.51741 1.55536 1.56454 1.58796 1.60304 1.61573 1.62006 1.63786 1.64984 1.70869 1.72371 1.76246 1.78877 1.79668 1.85633 1.88362 1.92415 1.98261 2.00668 2.04086 2.06170 2.08566 2.10815 2.11340 2.12513 2.14886 2.22791 2.56050 2.56370 2.58117 2.58378 2.60242 2.61281 2.61896 2.62914 2.64540 2.66769 2.68333 2.71953 2.74688 2.78240 2.81659 2.83236 2.85922 2.89891 2.92190 2.92770 2.94013 2.98292 3.00596 3.01892 3.03644 3.04088 3.07898 3.08354 3.09831 3.11935 3.12381 3.14068 3.15925 3.16462 3.17350 3.17967 3.18186 3.19328 3.20537 3.21121 3.22190 3.23354 3.25685 3.25953 3.27467 3.27703 3.29578 3.30689 3.31516 3.31778 3.33945 3.34403 3.35049 3.36986 3.37534 3.38956 3.39412 3.40984 3.42111 3.43087 3.43486 3.45928 3.46464 3.49156 3.56368 3.57511 3.66066 3.67656 3.70681 3.73785 3.77376 3.77934 3.78263 3.82961 3.83501 3.86312 3.87229 3.87713 3.88120 3.88634 3.91574 3.92321 3.94962 3.96966 3.98736 3.99476 4.00131 4.03407 4.05615 4.08021 4.10053 4.10542 4.11269 4.12670 4.17713 4.21254 4.22885 4.25838 4.28776 4.31130 4.32155 4.33577 4.44715 4.45027 4.45174 4.49752 4.51421 4.52581 4.53343 4.60444 4.61733 4.65563 4.66484 4.68387 4.69068 4.71520 4.74383 4.75130 4.75912 4.77740 4.79307 4.86107 4.87709 4.92369 4.93487 4.95867 4.97890 4.98110 4.99740 5.01634 5.03408 5.03895 5.04987 5.07411 5.09483 5.09690 5.10458 5.10667 5.11104 5.11532 5.12183 5.12564 5.14205 5.15866 5.16756 5.19116 5.20100 5.21188 5.23324 5.24282 5.24606 5.26159 5.26248 5.29051 5.30004 5.31757 5.32372 5.32834 5.33362 5.34227 5.35781 5.36662 5.37904 5.38614 5.40372 5.41472 5.43901 5.44240 5.45111 5.45348 5.45429 5.46230 5.47292 5.47744 5.49118 5.49863 5.52601 5.53307 5.54442 5.55755 5.59901 5.61729 5.64017 5.64767 5.64996 5.67028 5.68690 5.69681 5.71546 5.74636 5.75430 5.79547 6.54539 6.68276 6.79610 6.81601 6.81708 6.84197 6.85728 6.86519 6.87721 6.88282 6.88752 6.89022 6.89590 6.90861 6.91541 6.94339 6.97444 6.98801 7.02228 14.20069 14.20166 14.21281 14.21873 14.22049 14.22890 14.23257 14.24099 14.24393 14.25462 14.25870 14.26904 14.27656 14.28455 14.29360 14.31113 14.31462 14.32241 14.33777 14.34662 14.35047 14.36296 14.36576 14.38467 14.39332 14.41145 14.42872 14.53600 14.53850 14.54200 14.54964 14.56759 14.57366 14.58086 14.59070 14.66694 14.80016 14.89489 14.89966 14.90712 14.91813 14.95983 14.96201 14.96314 14.96661 49.83615 49.84827 49.85903 49.87449 49.89141 49.90099 49.92286 49.94400 49.95112 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 -0.584366 0.332736 0.254354 0.598417 0.247262 0.251068 -0.503469 0.248771 -0.676507 0.530973 0.250071 0.395318 -0.614010 0.366486 -0.747070 0.326671 -0.500974 0.250378 -0.867409 0.496775 0.425500 -0.695198 0.285777 0.443800 -0.681455 0.280701 0.412521 0.472881 1.00000 1.2879 0.6763 0.0038 1.4547 5.2095 -21.4023 -42.3831 -4.6295 -4.4508 2.5130 24.7348 -1.8770 -22.8578 -4.6295 -4.4508 2.5130 73.2854 10.1100 29.1765 -27.2575 126.8234 -21.4766 9.4922 -7.7228 -14.5962 -15.1715 -677.0158 -634.6939 -351.9117 188.8954 -154.7348 -135.6351 29.0585 -41.8663 12.7673 54.7572 -334.0071 -168.5869 -23.7345 34.4004 -48.5850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF162 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.683372 RMSD=1.175e-09 Dipole=0.5120458,-0.0250948,0.2543925 Quadrupole=18.4798242,-17.3866862,-1.093138,0.7002417,-4.0967614,-0.9912646 PG=C01 [X(H19O9)] 0 -2.5658742944 1.0156322083 -1.7045486 0 -1.7305897847 1.0850324291 -2.1950955646 0 -3.2795339935 0.9281854609 -2.3432574072 0 1.1579172794 0.6407685094 0.5942109104 0 -0.9173441801 -3.1290240931 -0.052917259 0 5.2469107232 0.9325573479 1.4623169993 0 -3.4486747197 0.3448053589 2.8719633642 0 -3.6161667068 1.1778688433 3.3253067313 0 0.322583461 1.2916035598 0.427368441 0 -0.5578076763 0.8126208812 0.6487081973 0 -4.0269646478 -0.309936769 3.2772706144 0 0.3019682838 1.4727427117 -0.5496356283 0 -0.7905989675 -2.2713433277 -0.4689278016 0 -1.2664799751 -1.606856062 0.0663516817 0 2.1832634741 -0.2907360146 0.6419609298 0 2.2228175492 -0.7836615047 -0.1974320942 0 4.6822303209 0.1604280082 1.5729448888 0 5.0581543975 -0.3546750489 2.2949233828 0 -1.880072099 0.0261943675 0.6745049642 0 -2.4569587982 0.1347272227 1.463227028 0 -2.3661317847 0.3553285077 -0.1185354219 0 1.2925177402 -1.2992974028 -1.7997277787 0 1.6688088758 -1.8938802808 -2.4580123628 0 0.5373237988 -1.7800167513 -1.3700694413 0 0.2262754791 1.1679813449 -2.2414347405 0 0.643114715 1.750159084 -2.8868289362 0 0.661418794 0.2846946039 -2.3066982069 0 3.0900041152 -0.0975284168 0.9677200206