Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF12 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9273,-1.7521,.4036;-.9349,-1.1596,1.6864;-1.8216,-2.8113,.3633;-1.3371,-.7648,-.5308;.4331,-2.1965,.0931;.4243,-3.1131,-.1857;.2655,1.9663,.9745;.9153,.2359,-2.5657;2.7697,-.1634,-.9799;-.7671,3.014,-1.8858;-.4844,2.2246,-2.388;3.466,.612,.5402;2.7829,1.297,.6033;-.1073,3.0653,-1.1811;3.1726,-.0675,1.1724;.0401,.5367,-2.886;-.5715,-.012,-2.3862;.9735,2.0166,.2876;.802,1.2617,-.2834;2.1929,-.6154,-1.6282;1.646,-1.2109,-1.0951;-1.1466,1.7615,1.9385;-1.8153,1.9435,1.2438;-1.1763,.8029,2.039;-2.7668,1.9774,-.2842;-2.1457,2.4185,-.904;-2.672,1.0412,-.4815;2.1951,-1.3697,2.135;1.6597,-1.7841,1.436;1.5346,-.9057,2.6533; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229296/Gau-4120.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229296/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF12 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 15 16 18 20 22 22 23 25 25 28 28 2 3 4 5 24 6 21 29 18 22 16 20 12 20 11 14 26 16 13 15 18 28 17 19 21 23 24 25 26 27 29 30 1.413 1.3869 1.4198 1.4645 2.0085 0.9581 1.9632 1.8649 0.9877 1.722 0.9793 1.7988 1.8431 0.9784 0.9774 0.9666 1.7942 1.8363 0.9695 0.9734 1.9726 1.8915 0.9618 0.9619 0.9685 0.9813 0.9643 1.8004 0.982 0.9614 0.9731 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 21 16 12 11 11 14 10 9 9 13 12 8 8 11 7 7 13 8 8 9 7 7 23 22 2 23 23 26 15 15 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 28 28 28 3 4 5 4 5 5 24 6 21 29 21 29 29 20 20 14 26 26 16 13 15 15 18 11 17 17 13 19 19 9 21 21 23 24 24 25 22 26 27 27 29 30 30 110.0726 107.7132 108.9469 109.0158 111.1728 109.8534 124.7375 110.0839 123.3619 113.0307 108.049 115.285 85.3275 161.9008 164.4936 102.7074 103.6103 98.2295 164.6512 94.8565 97.3533 103.8006 153.3408 116.6755 102.8928 101.651 121.8449 104.1875 88.4133 123.058 100.1864 104.6094 98.0745 101.6439 103.7242 164.69 161.6778 102.1134 95.9495 104.2103 102.2414 107.3308 102.4309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 18 12 5 10 5 18 12 5 10 5 7 15 21 26 29 7 15 21 26 29 22 28 20 25 28 22 28 20 25 28 1 7 7 4 7 1 7 7 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.076 172.2322 170.73 166.8983 188.2906 169.9801 180.8835 173.1567 177.7991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 29 29 1 1 6 6 21 21 11 11 14 14 9 9 13 13 13 13 19 19 20 20 16 16 20 20 12 12 14 26 10 10 9 15 12 12 7 24 7 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 22 22 22 22 23 23 2 2 2 5 5 5 5 5 5 5 5 5 24 20 20 20 20 20 20 28 28 28 28 28 28 25 25 25 25 28 28 28 28 22 22 22 22 16 16 20 20 12 12 20 20 11 11 16 16 13 13 18 18 23 23 24 24 25 25 24 24 24 6 21 29 6 21 29 6 21 29 22 8 9 8 9 8 9 15 30 15 30 15 30 23 27 23 27 29 30 29 30 23 24 23 24 11 17 9 21 13 15 8 21 16 16 8 17 18 18 7 19 25 25 2 2 26 27 -128.29 -9.5476 109.5688 128.5683 -101.9586 -1.9428 7.0947 136.5678 -123.4164 -113.6592 15.8139 115.8298 -32.092 -25.6628 100.7499 105.4429 -128.1445 -139.49 -13.0773 -110.5508 -1.9157 120.7029 -130.662 13.0021 121.6373 104.5482 7.2603 0.3803 -96.9076 -8.406 -113.848 86.5034 -18.9386 -159.7754 -54.8317 -65.484 39.4597 104.553 -5.7418 -108.6259 6.38 -61.3848 43.2319 83.1989 -29.613 51.5271 -50.3357 -66.4924 44.519 26.3241 -72.4847 96.4584 -9.291 46.6536 -57.498 -27.8505 73.5669 -66.4077 39.5423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1066.4184946632 30 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= 388 RedAO= T EigKep= 1.83D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 44 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00158 0.00209 0.00320 0.00360 0.00451 0.00652 0.00691 0.00864 0.01081 0.01375 0.01648 0.01941 0.02006 0.02151 0.02186 0.02425 0.02573 0.02864 0.03097 0.03447 0.03578 0.03769 0.04130 0.04236 0.04529 0.04811 0.04985 0.05380 0.05533 0.05636 0.05766 0.05937 0.06187 0.06275 0.06804 0.06896 0.07224 0.07430 0.07828 0.08200 0.08390 0.09018 0.09312 0.09781 0.10072 0.10588 0.10655 0.11277 0.11368 0.11993 0.12238 0.12654 0.14029 0.15883 0.17484 0.17490 0.17946 0.18696 0.20424 0.22102 0.23379 0.27005 0.32796 0.42415 0.42795 0.47120 0.48693 0.49645 0.50272 0.50639 0.51875 0.52072 0.52372 0.52740 0.53723 0.54855 0.55188 0.55796 0.55870 0.56072 0.57465 0.59957 0.65085 -3.97170337e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69159 2.63714 2.71235 2.77646 3.54387 1.81540 3.42234 3.48729 1.86231 3.36967 1.83938 3.59557 3.59691 1.84853 1.84779 1.84120 3.46304 3.57081 1.83788 1.84556 3.88408 3.57749 1.83127 1.83915 1.84821 1.85501 1.83199 3.47858 1.85657 1.82848 1.84856 1.81979 1.93562 1.87312 1.88940 1.91362 1.92953 1.92164 2.17803 1.91295 2.09010 1.89524 1.98548 2.06865 1.48398 2.68052 2.67631 1.80031 1.73970 1.75217 2.83463 1.57462 1.67195 1.81782 2.55886 1.81834 1.79141 1.77809 1.84540 1.83768 1.40238 2.64447 1.74323 1.84433 1.73582 1.86168 1.79128 2.79190 2.91048 1.75077 1.65019 1.81810 1.85224 2.01347 1.79545 3.08198 3.00606 3.03372 2.95455 2.96089 3.25263 2.90889 3.18206 2.98879 3.13944 -2.54554 -0.45571 1.61799 2.32428 -1.61799 0.03981 0.20087 2.54179 -2.08360 -1.91622 0.42470 2.08250 0.05227 -0.76418 2.12358 1.54675 -1.84867 -2.65451 0.23325 -2.04783 0.02759 2.01462 -2.19315 0.02979 2.10521 1.90949 0.24749 0.08886 -1.57313 -0.04070 -1.96822 1.51921 -0.40831 -2.90167 -1.06072 -1.43297 0.40798 1.52962 -0.31896 -2.08702 0.59438 -0.70992 1.10960 1.44921 -1.22065 0.89819 -0.90238 -1.17165 0.68690 0.33838 -1.33772 1.63162 -0.17128 1.00062 -0.91208 -0.88358 0.93249 -1.30238 0.53565 0.00004 0.00006 0.00007 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00009 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00006 0.00001 0.00011 -0.00053 0.00001 -0.00013 -0.00036 -0.00005 0.00063 -0.00013 0.00162 0.00008 -0.00006 0.00010 -0.00001 0.00073 -0.00000 0.00012 0.00005 -0.00070 0.00053 -0.00002 0.00006 -0.00009 -0.00003 -0.00002 -0.00017 -0.00006 -0.00000 0.00009 -0.00002 -0.00005 -0.00000 0.00014 0.00009 -0.00017 0.00001 0.00006 -0.00034 0.00001 -0.00064 0.00064 0.00014 0.00028 -0.00005 -0.00012 -0.00005 0.00004 0.00016 0.00001 -0.00003 -0.00078 -0.00020 0.00030 -0.00033 0.00002 0.00021 0.00002 0.00004 -0.00032 0.00014 -0.00016 0.00004 0.00027 -0.00020 -0.00015 0.00016 0.00006 0.00003 -0.00039 -0.00004 -0.00032 0.00037 0.00005 0.00021 -0.00012 -0.00006 -0.00065 0.00024 0.00015 0.00105 -0.00021 -0.00000 0.00042 -0.00031 -0.00024 -0.00016 -0.00059 0.00002 -0.00003 -0.00051 0.00010 0.00005 -0.00051 0.00010 0.00005 0.00066 0.00003 0.00013 0.00030 0.00040 0.00066 0.00076 -0.00070 -0.00031 0.00023 0.00062 -0.00066 -0.00026 0.00024 0.00068 0.00030 0.00074 0.00005 -0.00005 0.00002 -0.00008 0.00026 0.00016 -0.00000 -0.00010 0.00031 0.00018 -0.00053 -0.00042 0.00092 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1.75233 2.83462 1.57432 1.67107 1.81761 2.55938 1.81793 1.79148 1.77837 1.84557 1.83781 1.40192 2.64459 1.74293 1.84453 1.73611 1.86140 1.79111 2.79211 2.91055 1.75070 1.64985 1.81813 1.85190 2.01395 1.79545 3.08203 3.00598 3.03303 2.95412 2.96123 3.25289 2.90991 3.18184 2.98894 3.13959 -2.54545 -0.45564 1.61817 2.32316 -1.61817 0.03950 0.19986 2.54171 -2.08381 -1.91722 0.42464 2.08230 0.05257 -0.76427 2.12339 1.54731 -1.84822 -2.65384 0.23382 -2.04838 0.02754 2.01524 -2.19202 0.02945 2.10537 1.90988 0.24826 0.08927 -1.57235 -0.04065 -1.96824 1.51895 -0.40864 -2.90135 -1.06055 -1.43302 0.40778 1.53024 -0.31855 -2.08730 0.59420 -0.70908 1.11018 1.44815 -1.22175 0.89726 -0.90343 -1.17103 0.68756 0.33852 -1.33659 1.63134 -0.17156 0.99974 -0.91271 -0.88417 0.93207 -1.30184 0.53615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.001583 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.886276e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 15 16 18 20 22 22 23 25 25 28 28 2 3 4 5 24 6 21 29 18 22 16 20 12 20 11 14 26 16 13 15 18 28 17 19 21 23 24 25 26 27 29 30 1.4243 1.3955 1.4353 1.4692 1.8753 0.9607 1.811 1.8454 0.9855 1.7832 0.9734 1.9027 1.9034 0.9782 0.9778 0.9743 1.8326 1.8896 0.9726 0.9766 2.0554 1.8931 0.9691 0.9732 0.978 0.9816 0.9694 1.8408 0.9825 0.9676 0.9782 0.963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 21 16 12 11 11 14 10 9 9 13 12 8 8 11 7 7 13 8 8 9 7 7 23 22 2 23 23 26 15 15 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 28 28 28 3 4 5 4 5 5 24 6 21 29 21 29 29 20 20 14 26 26 16 13 15 15 18 11 17 17 13 19 19 9 21 21 23 24 24 25 22 26 27 27 29 30 30 110.9029 107.3219 108.2547 109.6423 110.5541 110.1021 124.7917 109.6039 119.7537 108.5894 113.7594 118.5248 85.0258 153.5824 153.3415 103.1499 99.6775 100.392 162.4125 90.219 95.7955 104.1536 146.6119 104.183 102.6405 101.877 105.7339 105.2912 80.3504 151.5167 99.8797 105.6726 99.4549 106.6663 102.6326 159.9643 166.7585 100.3118 94.5491 104.1693 106.1258 115.3631 102.8717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 18 12 5 10 5 18 12 5 10 7 15 21 26 29 7 15 21 26 22 28 20 25 28 22 28 20 25 1 7 7 4 7 1 7 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.5842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2345 173.8191 169.2834 169.6466 186.362 166.6672 182.3187 171.2448 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 29 29 1 1 6 6 21 21 11 11 14 14 9 9 13 13 13 13 19 19 20 20 16 16 20 20 12 12 14 26 10 10 9 15 12 12 7 24 7 23 22 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 22 22 22 22 23 2 2 2 5 5 5 5 5 5 5 5 5 24 20 20 20 20 20 20 28 28 28 28 28 28 25 25 25 25 28 28 28 28 22 22 22 22 16 16 20 20 12 12 20 20 11 11 16 16 13 13 18 18 23 23 24 24 25 24 24 24 6 21 29 6 21 29 6 21 29 22 8 9 8 9 8 9 15 30 15 30 15 30 23 27 23 27 29 30 29 30 23 24 23 24 11 17 9 21 13 15 8 21 16 16 8 17 18 18 7 19 25 25 2 2 26 -145.8486 -26.1104 92.704 133.1712 -92.7038 2.2807 11.5088 145.6339 -119.3816 -109.7913 24.3337 119.3183 2.9948 -43.7841 121.6724 88.6224 -105.9211 -152.0922 13.3643 -117.332 1.5809 115.429 -125.6581 1.7069 120.6198 109.4058 14.1804 5.0916 -90.1339 -2.3317 -112.7705 87.0445 -23.3943 -166.2534 -60.7749 -82.1029 23.3756 87.641 -18.2753 -119.5774 34.0554 -40.6755 63.5754 83.0338 -69.9378 51.4624 -51.7025 -67.1306 39.3567 19.3877 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4.343415 4.625690 3.950143 3.487033 4.300367 5.017291 4.544969 2.764144 3.129705 4.663886 4.438886 0.000000 3.817051 3.109570 4.883934 3.282157 4.647746 5.541908 2.172166 4.804101 5.155147 3.452403 3.851146 5.305764 4.592491 3.161159 5.059771 4.679287 4.190192 3.047710 3.353117 4.897372 4.695837 0.981632 0.000000 2.931523 1.875337 4.043297 2.999350 3.640221 4.539312 2.260754 4.852341 4.582436 4.463439 4.625840 4.585883 4.080735 4.019978 4.098727 4.938233 4.329226 3.175642 3.276895 4.444089 4.026966 0.969445 1.523046 0.000000 4.049224 3.900068 4.869177 2.967223 5.063028 5.814570 3.364164 4.467333 5.789435 2.797156 3.085549 6.446651 5.756638 3.067461 6.310076 3.979035 3.483827 3.919140 3.976641 5.246670 5.079017 2.783398 1.840783 3.017670 0.000000 4.428058 4.421521 5.373001 3.222295 5.219750 5.984058 3.129848 3.938404 5.434126 1.832560 2.217392 6.168545 5.433318 2.225247 6.180029 3.441121 3.169871 3.465487 3.536816 4.882436 4.892431 3.084142 2.236327 3.456800 0.982457 0.000000 3.199164 3.273575 3.958434 2.054096 4.272598 4.960236 3.453119 3.984995 5.381477 3.096320 3.086502 6.218236 5.644265 3.348189 6.012373 3.492042 2.822100 3.976220 3.810221 4.755492 4.460676 2.923989 2.146450 2.854716 0.967591 1.538458 0.000000 3.533682 3.046708 4.525744 4.470082 2.813175 3.421326 3.876533 5.258382 3.310455 6.537936 6.353701 2.846607 3.190566 5.866108 1.893125 5.872521 5.433782 4.150310 3.839704 3.699722 3.155364 4.076582 4.851216 3.492597 6.121747 6.276130 5.663088 0.000000 2.700515 2.535613 3.674108 3.700232 1.845392 2.453881 3.876036 4.625488 3.047440 6.186952 5.886858 3.181881 3.490113 5.624330 2.359985 5.193157 4.688899 4.126421 3.626813 3.199856 2.470978 4.070147 4.693995 3.376286 5.716390 5.881028 5.136656 0.978214 0.000000 3.440294 2.585057 4.421619 4.366124 3.127803 3.826956 3.642517 5.588130 3.932880 6.443274 6.369297 3.384872 3.492010 5.785079 2.464369 6.087657 5.568498 4.130930 3.977767 4.233702 3.672665 3.461600 4.286705 2.844470 5.697628 5.962102 5.306786 0.962993 1.517880 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2849,-1.6235,-.2458;1.4138,-1.332,1.1424;1.9011,-2.8357,-.5593;-.1182,-1.706,-.5366;1.8942,-.5234,-1.0055;2.4649,-.8818,-1.6902;-1.0288,1.3293,1.3758;-1.2447,.5537,-2.3734;.6271,2.3917,-1.3898;-3.5627,.3951,-.1991;-3.1285,.1981,-1.0528;1.1238,3.506,.0712;.2935,3.2851,.5268;-3.0045,1.1001,.176;1.7766,2.8863,.4503;-1.8283,-.2251,-2.357;-1.2893,-.8844,-1.8947;-1.2851,1.9777,.6793;-.8784,1.6474,-.1409;.2428,1.5811,-1.7798;.8678,.8611,-1.562;-.6616,.0093,2.5171;-1.3867,-.6105,2.2854;.1232,-.4446,2.1739;-2.4654,-1.7111,1.2787;-2.9833,-1.0415,.78;-1.7616,-1.9699,.6671;2.8145,1.3599,.8706;2.605,.6923,.1871;2.5761,.9115,1.6888; 0.4753573 0.4364572 0.3432691 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.75D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 9.36262100e-01 -4.68401398e-01 -1.78517246e-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 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002592112 -0.001407895 -0.000770824 0.001633435 0.006637640 0.007434244 -0.004666383 -0.008868141 -0.000527089 -0.001307477 0.009429180 -0.006674736 0.006158938 0.001266926 -0.001020149 -0.001060612 -0.002197057 -0.000466255 -0.000350023 0.000317534 0.001149421 0.002355978 -0.001139659 -0.000119269 0.002433056 0.000186144 0.001045527 -0.002923253 0.002196130 -0.000667494 0.001403981 -0.001805683 -0.002050143 0.002577576 -0.000285609 -0.002763617 -0.002583665 0.003149997 0.001033632 0.003395922 0.000557849 0.002778638 -0.000354152 -0.001878805 0.002650057 -0.000278958 0.003842673 -0.002096369 -0.003647616 -0.003853749 0.003320924 0.003000310 0.002862421 -0.000817013 -0.001034012 -0.003496407 -0.002195573 -0.000039947 0.002222841 -0.003074866 -0.003201476 -0.003480161 0.003417511 0.001422452 0.002708761 0.001267244 -0.002166418 0.000531897 -0.000278504 -0.000433741 -0.005697624 0.000691633 -0.001604398 0.002899907 0.002328710 0.000233626 0.000821622 -0.002057669 0.000895813 -0.005536917 -0.001132378 0.005111037 0.000919853 0.000114036 -0.004190010 -0.002208353 -0.003625379 -0.003372094 0.001304686 0.003105750 0.009429180 0.003029961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50017163228 -1012.50017358864 -0.000001956364 -1012.50017355749 0.000000031154 -1012.50017362999 -0.000000072504 -1012.50017363040 -0.000000000409 -1012.50017363056 -0.000000000159 -1012.50017363051 0.000000000052 -1012.50017363 7 1.009394775237e+03 -4.567205234039e+03 1.470103034835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT34507.100S Tue Aug 1 19:04:32 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 29 30 B F F F O 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 1.137766 -0.529463 -0.399032 -0.516504 -0.961379 0.288246 0.461272 0.379343 0.387553 -0.697202 0.383450 -0.715109 0.342445 0.300365 0.375786 -0.663349 0.274981 -0.772498 0.313435 -0.745516 0.354035 -0.691558 0.362568 0.298285 -0.665827 0.403343 0.273476 -0.594776 0.368240 0.247624 -1.00000 -24.53985 -24.53875 -24.53044 -19.02978 -19.02752 -19.01669 -19.01276 -19.00862 -19.00779 -19.00527 -19.00344 -19.00056 -6.75227 -1.09111 -1.04904 -1.04686 -0.92409 -0.91424 -0.91114 -0.90439 -0.90341 -0.89311 -0.89211 -0.88985 -0.87927 -0.47551 -0.44188 -0.43547 -0.42818 -0.42625 -0.41846 -0.41449 -0.41091 -0.40948 -0.40557 -0.39230 -0.38972 -0.34110 -0.31774 -0.31637 -0.31042 -0.30596 -0.29953 -0.29370 -0.29021 -0.28796 -0.28099 -0.27649 -0.27188 -0.26615 -0.26162 -0.25181 -0.22725 -0.22362 -0.22028 -0.21131 -0.20718 -0.20544 -0.20131 -0.19854 -0.19171 0.08437 0.11334 0.12158 0.12843 0.16510 0.16931 0.17825 0.18282 0.19281 0.21216 0.21663 0.21992 0.22708 0.23021 0.23523 0.23977 0.24585 0.25551 0.26138 0.26804 0.27679 0.27882 0.29191 0.29579 0.29965 0.30164 0.30578 0.30836 0.31138 0.32097 0.32569 0.33388 0.33496 0.33719 0.34184 0.34499 0.35061 0.35284 0.35493 0.35807 0.36324 0.36803 0.37530 0.37767 0.37851 0.38682 0.39006 0.39566 0.40514 0.40975 0.41574 0.41854 0.42544 0.43649 0.44570 0.45198 0.46279 0.48489 0.48710 0.49404 0.50256 0.52725 0.53386 0.54539 0.55345 0.57174 0.59057 0.59486 0.60045 0.60463 0.62011 0.62511 0.63831 0.64210 0.64424 0.65675 0.66203 0.66835 0.67480 0.67710 0.68831 0.69819 0.70513 0.71781 0.72141 0.73267 0.75167 0.75811 0.76392 0.78369 0.79834 0.80524 0.82927 0.90256 1.04308 1.05283 1.06744 1.07454 1.08321 1.09043 1.09473 1.10106 1.10868 1.11216 1.11554 1.13207 1.13689 1.14164 1.15267 1.16117 1.16569 1.17517 1.18426 1.18995 1.19693 1.20278 1.21204 1.22351 1.23613 1.24343 1.25455 1.27327 1.28919 1.34876 1.35911 1.36607 1.37301 1.38770 1.38895 1.40402 1.41541 1.43278 1.43997 1.45264 1.46163 1.47483 1.47837 1.48950 1.49023 1.50031 1.51010 1.51463 1.52831 1.53462 1.53979 1.54706 1.55724 1.56491 1.57793 1.58500 1.59466 1.61188 1.62010 1.62892 1.64031 1.64383 1.65315 1.65439 1.67510 1.69987 1.70613 1.71985 1.73403 1.74969 1.76149 1.78690 1.80219 1.80900 1.82836 1.83781 1.85424 1.87114 1.88155 1.88792 1.90955 1.92097 1.93797 1.94536 2.12595 2.14797 2.17183 2.17905 2.22410 2.23855 2.24231 2.25838 2.29348 2.31258 2.32510 2.35515 2.36245 2.37919 2.38821 2.42133 2.43348 2.45440 2.46566 2.48069 2.50629 2.54808 2.55227 2.65366 2.70777 2.73374 2.75398 2.76347 2.77523 2.78487 2.79782 2.82469 2.83876 2.85162 2.85404 2.87970 2.88374 2.90954 2.94952 2.97387 3.15521 3.19924 3.20349 3.21691 3.22334 3.22542 3.22755 3.23854 3.24501 3.24919 3.25136 3.25470 3.27468 3.27757 3.28696 3.29291 3.31429 3.32311 3.33172 3.43776 3.44458 3.44638 3.46221 3.46500 3.47638 3.48999 3.50103 3.62294 3.78733 3.79433 3.79589 3.81499 3.83688 3.85943 3.89606 3.90429 3.91702 3.91893 3.92988 3.93873 3.94381 3.95324 3.98216 4.00265 4.01042 4.01600 4.02344 4.03132 4.03892 4.05838 4.05949 4.07145 4.08057 4.09665 4.20082 4.33568 4.34322 4.46083 4.76406 4.77265 5.11234 5.12653 5.14263 5.14709 5.15728 5.18275 5.18633 5.19222 5.27557 5.41584 5.45620 5.47546 5.49752 5.51938 5.55068 5.57046 5.57832 5.62906 5.66673 5.75660 5.76861 5.77428 5.78453 5.79526 5.80198 5.86095 5.88702 6.43904 6.46183 6.48936 6.51831 6.54173 6.59310 6.62054 6.74140 6.77204 14.66095 49.99727 50.01133 50.02247 50.03054 50.04147 50.04713 50.05004 50.06288 50.07874 66.94337 66.94910 66.96615 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 29 30 B F F F O 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 1.153992 -0.533845 -0.379962 -0.499510 -1.007682 0.308977 0.467689 0.324159 0.391647 -0.716952 0.363959 -0.702132 0.332397 0.337637 0.381627 -0.622078 0.287089 -0.826488 0.365234 -0.831767 0.428891 -0.685861 0.347455 0.289084 -0.676124 0.395105 0.286932 -0.618912 0.380650 0.258788 -1.00000 1.38884241e+00 -2.36176104e-01 -4.68720757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5301 -0.6003 -1.1914 3.7738 -117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617 -5.2950 -7.3260 12.6210 -3.5296 -2.0216 2.6617 73.9631 -48.1194 -0.9504 -31.2951 -6.8679 -11.1665 38.9230 -1.7937 -2.9302 -4.3168 -2299.5358 -1992.4661 -1095.6352 -64.3971 -51.3957 -68.7514 0.3268 -17.8731 20.3753 -703.8871 -473.6749 -434.7144 20.9286 33.3132 -29.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5001736 2.272E-9 3.486E-5 -6.6321465,1.6719102,4.9602363,-0.3549295,-2.8481007,5.9780911 C01 [X(B1F3H17O9)] 0.3717985 -1.4146985 0.2544713 0.000084718 0.000006840 0.000003594 -0.000014997 -0.000001111 0.000055899 -0.000037637 -0.000043347 0.000009067 -0.000020914 0.000048684 -0.000043790 0.000003859 0.000022707 -0.000039603 -0.000025897 -0.000017277 0.000023699 0.000014491 0.000013654 0.000006660 -0.000020463 0.000011476 -0.000025908 -0.000059476 0.000006805 -0.000058329 0.000015085 0.000007430 0.000034746 -0.000003403 -0.000038262 -0.000021238 0.000084391 0.000034333 0.000042038 -0.000045507 -0.000012921 -0.000042255 -0.000008195 0.000000681 -0.000017092 -0.000018372 -0.000033054 -0.000030427 0.000013850 0.000037667 0.000033351 -0.000013348 -0.000027804 0.000000843 -0.000031492 -0.000032798 -0.000013899 0.000043146 0.000030605 0.000037126 0.000029809 -0.000078481 0.000131572 0.000022015 0.000053720 -0.000077244 -0.000016173 0.000071264 0.000002285 0.000002843 -0.000045564 0.000009943 0.000006138 -0.000033298 -0.000032500 0.000020630 0.000018884 -0.000004791 0.000009831 0.000011256 -0.000006376 -0.000006089 -0.000024237 -0.000001031 -0.000002656 0.000027844 0.000028591 -0.000011111 0.000010954 -0.000010847 -0.000015075 -0.000026653 0.000005916 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9744,-1.7857,.3114;-1.0058,-1.1801,1.6002;-1.7893,-2.9179,.2733;-1.4545,-.8138,-.6293;.4176,-2.1415,.0038;.4534,-3.0398,-.3346;.5247,1.99,.7567;.6649,.2526,-2.6589;2.7289,-.0741,-.7928;-.7984,2.9743,-1.8993;-.6209,2.1812,-2.4429;3.5518,.6079,.7822;2.9577,1.3777,.7638;-.0605,2.9766,-1.2631;3.1178,-.0141,1.3975;-.2445,.4061,-2.9701;-.7735,-.1056,-2.3398;1.1971,2.1702,.0591;1.236,1.3581,-.4758;1.9577,-.2666,-1.363;1.4627,-.9763,-.9072;-.8288,1.6301,1.8604;-1.5812,1.8581,1.2726;-.8906,.6643,1.9188;-2.7005,1.8428,-.1887;-2.1461,2.3263,-.8399;-2.5468,.9097,-.3933;1.9811,-1.3052,2.1878;1.471,-1.7035,1.4543;1.2926,-.9527,2.7614; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF12 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9744,-1.7857,.3114;-1.0058,-1.1801,1.6002;-1.7893,-2.9179,.2733;-1.4545,-.8138,-.6293;.4176,-2.1415,.0038;.4534,-3.0398,-.3346;.5247,1.99,.7567;.6649,.2526,-2.6589;2.7289,-.0741,-.7928;-.7984,2.9743,-1.8993;-.6209,2.1812,-2.4429;3.5518,.6079,.7822;2.9577,1.3777,.7638;-.0605,2.9766,-1.2631;3.1178,-.0141,1.3975;-.2445,.4061,-2.9701;-.7735,-.1056,-2.3398;1.1971,2.1702,.0591;1.236,1.3581,-.4758;1.9577,-.2666,-1.363;1.4627,-.9763,-.9072;-.8288,1.6301,1.8604;-1.5812,1.8581,1.2726;-.8906,.6643,1.9188;-2.7005,1.8429,-.1887;-2.1461,2.3263,-.8399;-2.5468,.9097,-.3933;1.9811,-1.3052,2.1878;1.471,-1.7035,1.4543;1.2926,-.9527,2.7614; Optimization acidity/ CONF12 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 15 16 18 20 22 22 23 25 25 28 28 2 3 4 5 24 6 21 29 18 22 16 20 12 20 11 14 26 16 13 15 18 28 17 19 21 23 24 25 26 27 29 30 1.4243 1.3955 1.4353 1.4692 1.8753 0.9607 1.811 1.8454 0.9855 1.7832 0.9734 1.9027 1.9034 0.9782 0.9778 0.9743 1.8326 1.8896 0.9726 0.9766 2.0554 1.8931 0.9691 0.9732 0.978 0.9816 0.9694 1.8408 0.9825 0.9676 0.9782 0.963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 6 21 16 12 11 11 14 10 9 9 13 12 8 8 11 7 7 13 8 8 9 7 7 23 22 2 23 23 26 15 15 29 1 1 1 1 1 1 2 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 28 28 28 3 4 5 4 5 5 24 6 21 29 21 29 29 20 20 14 26 26 16 13 15 15 18 11 17 17 13 19 19 9 21 21 23 24 24 25 22 26 27 27 29 30 30 110.9029 107.3219 108.2547 109.6423 110.5541 110.1021 124.7917 109.6039 119.7537 108.5894 113.7594 118.5248 85.0258 153.5824 153.3415 103.1499 99.6775 100.392 162.4125 90.219 95.7955 104.1536 146.6119 104.183 102.6405 101.877 105.7339 105.2912 80.3504 151.5167 99.8797 105.6726 99.4549 106.6663 102.6326 159.9643 166.7585 100.3118 94.5491 104.1693 106.1258 115.3631 102.8717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 18 12 5 10 5 18 12 5 10 5 7 15 21 26 29 7 15 21 26 29 22 28 20 25 28 22 28 20 25 28 1 7 7 4 7 1 7 7 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.5842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2345 173.8191 169.2834 169.6466 186.362 166.6672 182.3187 171.2448 179.8767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 29 29 1 1 6 6 21 21 11 11 14 14 9 9 13 13 13 13 19 19 20 20 16 16 20 20 12 12 14 26 10 10 9 15 12 12 7 24 7 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 22 22 22 22 23 23 2 2 2 5 5 5 5 5 5 5 5 5 24 20 20 20 20 20 20 28 28 28 28 28 28 25 25 25 25 28 28 28 28 22 22 22 22 16 16 20 20 12 12 20 20 11 11 16 16 13 13 18 18 23 23 24 24 25 25 24 24 24 6 21 29 6 21 29 6 21 29 22 8 9 8 9 8 9 15 30 15 30 15 30 23 27 23 27 29 30 29 30 23 24 23 24 11 17 9 21 13 15 8 21 16 16 8 17 18 18 7 19 25 25 2 2 26 27 -145.8486 -26.1104 92.704 133.1712 -92.7038 2.2807 11.5088 145.6339 -119.3816 -109.7913 24.3337 119.3183 2.9948 -43.7841 121.6724 88.6224 -105.9211 -152.0922 13.3643 -117.332 1.5809 115.429 -125.6581 1.7069 120.6198 109.4058 14.1804 5.0916 -90.1339 -2.3317 -112.7705 87.0445 -23.3943 -166.2534 -60.7749 -82.1029 23.3756 87.641 -18.2753 -119.5774 34.0554 -40.6755 63.5754 83.0338 -69.9378 51.4624 -51.7025 -67.1306 39.3567 19.3877 -76.6455 93.4851 -9.8133 57.3313 -52.2586 -50.6256 53.4278 -74.6211 30.6905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00061 0.00073 0.00096 0.00123 0.00140 0.00153 0.00182 0.00219 0.00250 0.00309 0.00349 0.00479 0.00512 0.00600 0.00667 0.00774 0.00802 0.00918 0.00946 0.01032 0.01089 0.01126 0.01185 0.01245 0.01323 0.01388 0.01439 0.01550 0.01608 0.01729 0.01757 0.01909 0.01994 0.02133 0.02214 0.02247 0.02360 0.02538 0.02643 0.02733 0.03166 0.03413 0.03796 0.03915 0.04072 0.05405 0.05759 0.06097 0.06389 0.06807 0.07131 0.07778 0.08434 0.09386 0.10285 0.10518 0.11333 0.13713 0.14331 0.15524 0.18242 0.19509 0.23671 0.26116 0.29478 0.38436 0.44115 0.44288 0.45558 0.46465 0.46799 0.47200 0.47519 0.47853 0.48147 0.48384 0.49857 0.50347 0.50922 0.51430 0.51601 0.53745 0.54334 Angle between quadratic step and forces= 75.77 degrees. 1 2 3 0.00164355 0.00000580 0.00000000 0.00000875 0.00000225 0.00000225 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.69159 2.63714 2.71235 2.77646 3.54387 1.81540 3.42234 3.48729 1.86231 3.36967 1.83938 3.59557 3.59691 1.84853 1.84779 1.84120 3.46304 3.57081 1.83788 1.84556 3.88408 3.57749 1.83127 1.83915 1.84821 1.85501 1.83199 3.47858 1.85657 1.82848 1.84856 1.81979 1.93562 1.87312 1.88940 1.91362 1.92953 1.92164 2.17803 1.91295 2.09010 1.89524 1.98548 2.06865 1.48398 2.68052 2.67631 1.80031 1.73970 1.75217 2.83463 1.57462 1.67195 1.81782 2.55886 1.81834 1.79141 1.77809 1.84540 1.83768 1.40238 2.64447 1.74323 1.84433 1.73582 1.86168 1.79128 2.79190 2.91048 1.75077 1.65019 1.81810 1.85224 2.01347 1.79545 3.08198 3.00606 3.03372 2.95455 2.96089 3.25263 2.90889 3.18206 2.98879 3.13944 -2.54554 -0.45571 1.61799 2.32428 -1.61799 0.03981 0.20087 2.54179 -2.08360 -1.91622 0.42470 2.08250 0.05227 -0.76418 2.12358 1.54675 -1.84867 -2.65451 0.23325 -2.04783 0.02759 2.01462 -2.19315 0.02979 2.10521 1.90949 0.24749 0.08886 -1.57313 -0.04070 -1.96822 1.51921 -0.40831 -2.90167 -1.06072 -1.43297 0.40798 1.52962 -0.31896 -2.08702 0.59438 -0.70992 1.10960 1.44921 -1.22065 0.89819 -0.90238 -1.17165 0.68690 0.33838 -1.33772 1.63162 -0.17128 1.00062 -0.91208 -0.88358 0.93249 -1.30238 0.53565 0.00004 0.00006 0.00007 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00009 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00023 0.00006 -0.00010 -0.00045 0.00002 0.00041 0.00024 0.00003 -0.00018 -0.00013 0.00235 0.00313 -0.00027 0.00013 -0.00006 -0.00144 -0.00290 0.00012 -0.00002 -0.00318 0.00099 0.00007 -0.00010 -0.00025 0.00002 0.00008 -0.00114 0.00008 0.00001 0.00001 -0.00002 -0.00038 0.00000 0.00053 0.00021 -0.00015 -0.00021 -0.00202 -0.00053 0.00180 -0.00143 0.00300 -0.00290 -0.00042 -0.00109 -0.00065 0.00003 -0.00087 0.00051 0.00072 -0.00185 -0.00157 -0.00046 0.00277 0.00027 0.00024 0.00143 0.00068 0.00010 -0.00074 0.00020 -0.00091 0.00068 0.00072 -0.00041 -0.00022 0.00106 0.00168 -0.00021 0.00005 0.00016 -0.00026 0.00351 0.00015 -0.00077 -0.00056 -0.00200 0.00008 0.00251 0.00031 0.00105 -0.00012 0.00061 0.00061 -0.00243 -0.00240 -0.00236 -0.00722 -0.00126 -0.00194 -0.00700 -0.00105 -0.00173 -0.00703 -0.00107 -0.00175 0.01069 0.00067 0.00009 0.00566 0.00509 0.00262 0.00204 -0.00210 0.00234 0.00275 0.00718 -0.00026 0.00418 -0.00108 -0.00116 -0.00107 -0.00116 -0.00127 -0.00276 -0.00327 -0.00476 0.00056 0.00039 -0.00020 -0.00037 0.00074 -0.00096 0.00094 0.00079 0.00237 0.00167 -0.00361 -0.00327 -0.00209 -0.00239 0.00070 0.00150 0.00195 0.00405 -0.00243 -0.00227 -0.00243 -0.00215 -0.00972 -0.00914 0.00358 0.00372 0.00021 0.00023 0.00006 -0.00010 -0.00045 0.00002 0.00041 0.00024 0.00003 -0.00018 -0.00013 0.00235 0.00313 -0.00027 0.00013 -0.00006 -0.00144 -0.00290 0.00012 -0.00002 -0.00318 0.00099 0.00007 -0.00010 -0.00025 0.00002 0.00008 -0.00114 0.00008 0.00001 0.00001 -0.00002 -0.00038 -0.00000 0.00054 0.00021 -0.00015 -0.00021 -0.00202 -0.00055 0.00180 -0.00143 0.00300 -0.00290 -0.00042 -0.00109 -0.00065 0.00003 -0.00086 0.00051 0.00072 -0.00185 -0.00157 -0.00046 0.00277 0.00027 0.00024 0.00143 0.00068 0.00009 -0.00074 0.00020 -0.00091 0.00067 0.00072 -0.00040 -0.00023 0.00106 0.00167 -0.00021 0.00005 0.00016 -0.00026 0.00350 0.00014 -0.00077 -0.00056 -0.00200 0.00008 0.00251 0.00031 0.00105 -0.00012 0.00061 0.00060 -0.00243 -0.00239 -0.00236 -0.00722 -0.00126 -0.00194 -0.00700 -0.00105 -0.00173 -0.00703 -0.00107 -0.00175 0.01069 0.00067 0.00009 0.00567 0.00509 0.00262 0.00204 -0.00210 0.00234 0.00274 0.00718 -0.00026 0.00418 -0.00108 -0.00116 -0.00107 -0.00116 -0.00127 -0.00276 -0.00327 -0.00476 0.00056 0.00038 -0.00020 -0.00038 0.00074 -0.00096 0.00094 0.00079 0.00238 0.00167 -0.00361 -0.00327 -0.00209 -0.00239 0.00070 0.00150 0.00195 0.00405 -0.00243 -0.00227 -0.00243 -0.00216 -0.00972 -0.00915 0.00358 0.00372 2.69180 2.63737 2.71241 2.77636 3.54342 1.81542 3.42276 3.48753 1.86235 3.36949 1.83926 3.59792 3.60004 1.84826 1.84792 1.84114 3.46160 3.56791 1.83800 1.84553 3.88090 3.57848 1.83134 1.83905 1.84796 1.85503 1.83207 3.47744 1.85666 1.82849 1.84856 1.81977 1.93524 1.87312 1.88994 1.91383 1.92938 1.92143 2.17600 1.91240 2.09189 1.89381 1.98848 2.06574 1.48356 2.67943 2.67567 1.80033 1.73884 1.75268 2.83535 1.57277 1.67038 1.81736 2.56163 1.81861 1.79165 1.77952 1.84608 1.83777 1.40164 2.64467 1.74232 1.84501 1.73653 1.86127 1.79105 2.79296 2.91216 1.75056 1.65024 1.81825 1.85198 2.01697 1.79559 3.08121 3.00550 3.03172 2.95463 2.96340 3.25294 2.90995 3.18194 2.98939 3.14004 -2.54797 -0.45811 1.61563 2.31706 -1.61925 0.03786 0.19386 2.54074 -2.08533 -1.92325 0.42363 2.08074 0.06296 -0.76351 2.12367 1.55242 -1.84358 -2.65189 0.23529 -2.04993 0.02994 2.01736 -2.18597 0.02953 2.10940 1.90841 0.24633 0.08779 -1.57429 -0.04197 -1.97097 1.51594 -0.41306 -2.90111 -1.06034 -1.43317 0.40760 1.53036 -0.31992 -2.08608 0.59517 -0.70755 1.11127 1.44561 -1.22392 0.89610 -0.90477 -1.17095 0.68840 0.34033 -1.33367 1.62919 -0.17355 0.99819 -0.91424 -0.89330 0.92335 -1.29881 0.53937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.007440 0.001646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.292309e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.2412663301 30 30 30 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) -0.0340159945 0.000000 1.424328 0.000000 1.395512 2.322607 0.000000 1.435311 2.303519 2.313909 0.000000 1.469239 2.344867 2.354959 2.380832 0.000000 2.007156 3.054680 2.326843 2.946594 0.960669 0.000000 4.086765 3.619862 5.447581 3.701331 4.200855 5.147343 0.000000 3.957926 4.794170 4.967297 3.122324 3.589327 4.035822 3.834655 0.000000 4.226457 4.571329 5.444074 4.251446 3.201680 3.766080 3.394035 2.801600 0.000000 5.251262 5.435824 6.357696 4.048819 5.592084 6.339177 3.126320 3.182119 4.791519 0.000000 4.842251 5.271898 5.894394 3.599157 5.074464 5.732210 3.403929 2.327939 4.362354 0.977808 0.000000 5.141763 4.963653 6.420149 5.392345 4.241287 4.914617 3.327767 4.505724 1.903402 5.631579 5.503479 0.000000 5.066870 4.790724 6.420835 5.119701 4.406168 5.195432 2.508838 4.270536 2.140787 4.873353 4.871873 0.972565 0.000000 5.098444 5.135193 6.332073 4.088079 5.294192 6.109347 2.322818 3.145594 4.160351 0.974321 1.529342 4.779411 3.971688 0.000000 4.589611 4.290084 5.811728 5.064983 3.709378 4.387987 3.339298 4.747859 2.225343 5.927554 5.791886 0.976626 1.537592 5.111215 0.000000 4.013120 4.897264 4.894437 2.903754 3.971485 4.394036 4.121855 0.973358 3.716455 2.837122 1.889594 5.341575 5.013986 3.091208 5.527882 0.000000 3.145089 4.090407 3.971019 1.972540 3.324989 3.759725 3.957915 1.516360 3.828907 3.111369 2.294210 5.381820 5.074844 3.341852 5.396069 0.969068 0.000000 4.519786 4.295610 5.903710 4.050857 4.381940 5.277580 0.985494 3.368665 2.847631 2.909250 3.092781 2.916943 2.055367 1.994962 3.201831 3.790301 3.849303 0.000000 3.922894 3.972118 5.291328 3.461191 3.625846 4.469248 1.557011 2.512811 2.092879 2.962674 2.827602 2.740107 2.121584 2.218214 2.988828 3.052846 3.107247 0.973239 0.000000 3.702504 4.289188 4.873127 3.532874 2.784865 3.318370 3.411538 1.902694 0.978199 4.288011 3.715772 2.812075 2.868248 3.821187 3.004972 2.808004 2.905056 2.922138 1.986822 0.000000 2.842441 3.524463 3.967244 2.934960 1.811027 2.367408 3.528096 2.283719 1.558944 4.658798 4.082863 3.119025 3.250956 4.251205 2.996153 3.013500 2.794792 3.302298 2.384750 0.978030 0.000000 3.753419 2.827740 4.911785 3.544377 4.384581 5.316938 1.783151 4.955056 4.753966 3.992845 4.343415 4.625690 3.950143 3.487033 4.300367 5.017291 4.544969 2.764144 3.129705 4.663886 4.438886 0.000000 3.817051 3.109570 4.883934 3.282157 4.647746 5.541908 2.172166 4.804101 5.155147 3.452403 3.851146 5.305764 4.592491 3.161159 5.059771 4.679287 4.190192 3.047710 3.353117 4.897372 4.695837 0.981632 0.000000 2.931523 1.875337 4.043297 2.999350 3.640221 4.539312 2.260754 4.852341 4.582436 4.463439 4.625840 4.585883 4.080735 4.019978 4.098727 4.938233 4.329226 3.175642 3.276895 4.444089 4.026966 0.969445 1.523046 0.000000 4.049224 3.900068 4.869177 2.967223 5.063028 5.814570 3.364164 4.467333 5.789435 2.797156 3.085549 6.446651 5.756638 3.067461 6.310076 3.979035 3.483827 3.919140 3.976641 5.246670 5.079017 2.783398 1.840783 3.017670 0.000000 4.428058 4.421521 5.373001 3.222295 5.219750 5.984058 3.129848 3.938404 5.434126 1.832560 2.217392 6.168545 5.433318 2.225247 6.180029 3.441121 3.169871 3.465487 3.536816 4.882436 4.892431 3.084142 2.236327 3.456800 0.982457 0.000000 3.199164 3.273575 3.958434 2.054096 4.272598 4.960236 3.453119 3.984995 5.381477 3.096320 3.086502 6.218236 5.644265 3.348189 6.012373 3.492042 2.822100 3.976220 3.810221 4.755492 4.460676 2.923989 2.146450 2.854716 0.967591 1.538458 0.000000 3.533682 3.046708 4.525744 4.470082 2.813175 3.421326 3.876533 5.258382 3.310455 6.537936 6.353701 2.846607 3.190566 5.866108 1.893125 5.872521 5.433782 4.150310 3.839704 3.699722 3.155364 4.076582 4.851216 3.492597 6.121747 6.276130 5.663088 0.000000 2.700515 2.535613 3.674108 3.700232 1.845392 2.453881 3.876036 4.625488 3.047440 6.186952 5.886858 3.181881 3.490113 5.624330 2.359985 5.193157 4.688899 4.126421 3.626813 3.199856 2.470978 4.070147 4.693995 3.376286 5.716390 5.881028 5.136656 0.978214 0.000000 3.440294 2.585057 4.421619 4.366124 3.127803 3.826956 3.642517 5.588130 3.932880 6.443274 6.369297 3.384872 3.492010 5.785079 2.464369 6.087657 5.568498 4.130930 3.977767 4.233702 3.672665 3.461600 4.286705 2.844470 5.697628 5.962102 5.306786 0.962993 1.517880 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2849,-1.6235,-.2458;1.4138,-1.332,1.1424;1.9011,-2.8357,-.5593;-.1182,-1.706,-.5366;1.8942,-.5234,-1.0055;2.4649,-.8818,-1.6902;-1.0288,1.3293,1.3758;-1.2447,.5537,-2.3734;.6271,2.3917,-1.3898;-3.5627,.3951,-.1991;-3.1285,.1981,-1.0528;1.1238,3.506,.0712;.2935,3.2851,.5268;-3.0045,1.1001,.176;1.7766,2.8863,.4503;-1.8283,-.2251,-2.357;-1.2893,-.8844,-1.8947;-1.2851,1.9777,.6793;-.8784,1.6474,-.1409;.2428,1.5811,-1.7798;.8678,.8611,-1.562;-.6616,.0093,2.5171;-1.3867,-.6105,2.2854;.1232,-.4446,2.1739;-2.4654,-1.7111,1.2787;-2.9833,-1.0415,.78;-1.7616,-1.9699,.6671;2.8145,1.3599,.8706;2.605,.6923,.1871;2.5761,.9115,1.6888; 0.4753573 0.4364572 0.3432691 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= 388 RedAO= T EigKep= 1.75D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50017363054 -1012.50017363 1 1.009394782770e+03 -4.567205235711e+03 1.470103028974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.82% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.70D+01 1.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.37D+00 2.11D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.64D-02 1.57D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.09D-04 1.22D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.94D-07 4.50D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.89D-10 1.56D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.38D-13 5.38D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.26D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 529 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.470 0.677 96.933 0.807 0.923 92.114 114.036 -1.038 114.026 -0.259 1.396 112.740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8891.500S Tue Aug 1 19:23:05 2023 -24.53985 -24.53875 -24.53044 -19.02978 -19.02752 -19.01669 -19.01276 -19.00862 -19.00779 -19.00527 -19.00344 -19.00056 -6.75227 -1.09111 -1.04904 -1.04686 -0.92409 -0.91424 -0.91114 -0.90439 -0.90341 -0.89311 -0.89211 -0.88985 -0.87927 -0.47551 -0.44188 -0.43547 -0.42818 -0.42625 -0.41846 -0.41449 -0.41091 -0.40948 -0.40557 -0.39230 -0.38972 -0.34110 -0.31774 -0.31637 -0.31042 -0.30596 -0.29953 -0.29370 -0.29021 -0.28796 -0.28099 -0.27649 -0.27188 -0.26615 -0.26162 -0.25181 -0.22725 -0.22362 -0.22028 -0.21131 -0.20718 -0.20544 -0.20131 -0.19854 -0.19171 0.08437 0.11334 0.12158 0.12843 0.16510 0.16931 0.17825 0.18282 0.19281 0.21216 0.21663 0.21992 0.22708 0.23021 0.23523 0.23977 0.24585 0.25551 0.26138 0.26804 0.27679 0.27882 0.29191 0.29579 0.29965 0.30164 0.30578 0.30836 0.31138 0.32097 0.32569 0.33388 0.33496 0.33719 0.34184 0.34499 0.35061 0.35284 0.35493 0.35807 0.36324 0.36803 0.37530 0.37767 0.37851 0.38682 0.39006 0.39566 0.40514 0.40975 0.41574 0.41854 0.42544 0.43649 0.44570 0.45198 0.46279 0.48489 0.48710 0.49404 0.50256 0.52725 0.53386 0.54539 0.55345 0.57174 0.59057 0.59486 0.60045 0.60463 0.62011 0.62511 0.63831 0.64210 0.64424 0.65675 0.66203 0.66835 0.67480 0.67710 0.68831 0.69819 0.70513 0.71781 0.72141 0.73267 0.75167 0.75811 0.76392 0.78369 0.79834 0.80524 0.82927 0.90256 1.04308 1.05283 1.06744 1.07454 1.08321 1.09043 1.09473 1.10106 1.10868 1.11216 1.11554 1.13207 1.13689 1.14164 1.15267 1.16117 1.16569 1.17517 1.18426 1.18995 1.19693 1.20278 1.21204 1.22351 1.23613 1.24343 1.25455 1.27327 1.28919 1.34876 1.35911 1.36607 1.37301 1.38770 1.38895 1.40402 1.41541 1.43278 1.43997 1.45264 1.46163 1.47483 1.47837 1.48950 1.49023 1.50031 1.51010 1.51463 1.52831 1.53462 1.53979 1.54706 1.55724 1.56491 1.57793 1.58500 1.59466 1.61188 1.62010 1.62892 1.64031 1.64383 1.65315 1.65439 1.67510 1.69987 1.70613 1.71985 1.73403 1.74969 1.76149 1.78690 1.80219 1.80900 1.82836 1.83781 1.85424 1.87114 1.88155 1.88792 1.90955 1.92097 1.93797 1.94536 2.12595 2.14797 2.17183 2.17905 2.22410 2.23855 2.24231 2.25838 2.29348 2.31258 2.32510 2.35515 2.36245 2.37919 2.38821 2.42133 2.43348 2.45440 2.46566 2.48069 2.50629 2.54808 2.55227 2.65366 2.70777 2.73374 2.75398 2.76347 2.77523 2.78487 2.79782 2.82469 2.83876 2.85162 2.85404 2.87970 2.88374 2.90954 2.94952 2.97387 3.15521 3.19924 3.20349 3.21691 3.22334 3.22542 3.22755 3.23854 3.24501 3.24919 3.25136 3.25470 3.27468 3.27757 3.28696 3.29291 3.31429 3.32311 3.33172 3.43776 3.44458 3.44638 3.46221 3.46500 3.47638 3.48999 3.50103 3.62294 3.78733 3.79433 3.79589 3.81499 3.83688 3.85943 3.89606 3.90429 3.91702 3.91893 3.92988 3.93873 3.94381 3.95324 3.98216 4.00265 4.01042 4.01600 4.02344 4.03132 4.03892 4.05838 4.05949 4.07145 4.08057 4.09665 4.20082 4.33568 4.34322 4.46083 4.76406 4.77265 5.11234 5.12653 5.14263 5.14709 5.15728 5.18275 5.18633 5.19222 5.27557 5.41584 5.45620 5.47546 5.49752 5.51938 5.55068 5.57046 5.57832 5.62906 5.66673 5.75660 5.76861 5.77428 5.78453 5.79526 5.80197 5.86095 5.88702 6.43904 6.46183 6.48936 6.51831 6.54173 6.59310 6.62054 6.74140 6.77204 14.66095 49.99727 50.01133 50.02247 50.03054 50.04147 50.04713 50.05004 50.06288 50.07874 66.94337 66.94910 66.96615 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 29 30 B F F F O 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 1.153992 -0.533845 -0.379962 -0.499510 -1.007682 0.308977 0.467689 0.324159 0.391647 -0.716952 0.363959 -0.702132 0.332397 0.337637 0.381627 -0.622078 0.287089 -0.826488 0.365234 -0.831767 0.428891 -0.685861 0.347456 0.289084 -0.676124 0.395105 0.286932 -0.618912 0.380650 0.258788 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.153992 -0.533845 -0.379962 -0.499510 -0.698705 -0.015356 0.011892 -0.010830 0.006435 -0.011229 -0.049321 0.005913 0.020526 -1.00000 1.38884278e+00 -2.36176017e-01 -4.68720861e-01 9.84700465e+01 6.76901529e-01 9.69334902e+01 8.06548670e-01 9.22720821e-01 9.21142265e+01 -3.7656 -0.0012 -0.0003 0.0003 0.9469 3.6806 33.6819 46.4716 57.0555 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6748 46.4662 57.0538 62.9230 65.1877 70.0599 77.3125 86.0756 90.6327 113.0215 125.3830 125.7354 139.8522 157.0941 165.2046 176.6505 190.8016 207.5098 210.0629 218.8718 228.0049 247.8074 259.4829 265.6885 285.9864 329.5725 347.8318 374.7999 398.3206 420.6197 462.4032 472.5872 490.2880 495.0580 502.7648 515.1787 524.6643 534.4118 560.5195 591.8926 614.4667 619.5137 640.6541 668.0144 688.6811 721.0697 739.9591 759.3720 788.3367 812.2377 846.3344 861.4929 884.7981 962.1964 978.5820 1002.6148 1031.9748 1063.3468 1198.0779 1673.6780 1692.9162 1693.2960 1709.4146 1717.9340 1723.3452 1730.9124 1737.1244 3391.4266 3462.6922 3516.3803 3521.2938 3527.7129 3572.3805 3590.2339 3610.0944 3631.1732 3659.8843 3678.4134 3694.6693 3745.6060 3762.8063 3785.9444 3866.1258 3885.7865 7.5273 7.4357 9.2917 8.0922 7.3587 7.5531 7.2005 7.8327 6.5463 7.3075 7.5769 6.6105 6.9344 7.0354 6.4834 7.6819 7.2375 6.8953 6.7707 6.3759 6.9845 7.0715 5.7048 5.7946 1.2481 2.0665 3.9551 1.6694 1.4051 1.0423 1.1698 1.2015 1.8805 1.3241 4.1109 1.7061 1.9879 1.0367 1.0698 1.0425 1.0538 1.0536 1.0671 1.0421 1.0529 1.1039 6.7245 1.1048 1.1185 1.0765 1.0601 1.0952 1.0528 2.8323 3.3148 1.1412 4.8639 1.0751 2.1968 1.0766 1.0740 1.0738 1.0729 1.0742 1.0714 1.0697 1.0681 1.0629 1.0624 1.0497 1.0613 1.0689 1.0599 1.0700 1.0628 1.0653 1.0719 1.0587 1.0712 1.0655 1.0713 1.0675 1.0664 1.0656 0.0050 0.0095 0.0178 0.0189 0.0184 0.0218 0.0254 0.0342 0.0317 0.0550 0.0702 0.0616 0.0799 0.1023 0.1043 0.1412 0.1552 0.1749 0.1760 0.1800 0.2139 0.2559 0.2263 0.2410 0.0601 0.1322 0.2819 0.1382 0.1313 0.1086 0.1474 0.1581 0.2663 0.1912 0.6122 0.2668 0.3224 0.1744 0.1980 0.2152 0.2344 0.2382 0.2580 0.2740 0.2942 0.3382 2.1693 0.3754 0.4095 0.4184 0.4474 0.4789 0.4856 1.5450 1.8703 0.6759 3.0519 0.7162 1.8579 1.7769 1.8135 1.8140 1.8471 1.8678 1.8747 1.8882 1.8990 7.2028 7.5050 7.6472 7.7531 7.8371 7.9695 8.1262 8.1610 8.2757 8.4595 8.4399 8.6151 8.8078 8.9367 9.0149 9.3910 9.4795 1.6388 0.3979 0.8460 0.1216 0.9078 0.5857 1.7914 2.4339 6.5529 1.2594 1.7033 2.5188 9.3775 0.2792 0.7176 27.3146 23.6936 21.4008 4.6998 9.1730 30.2217 19.9652 31.4239 3.9826 99.6049 4.9103 0.2845 17.1683 5.5422 17.2061 29.9514 1.3093 20.6677 2.4276 7.0188 10.7677 11.4046 55.6342 20.6891 261.5027 26.3379 132.0788 109.1822 227.2279 91.3288 68.9600 9.3614 209.7548 48.1826 391.0676 267.7470 165.4747 230.6959 334.7265 484.9996 49.5727 298.7393 47.2274 377.5414 33.7971 193.7398 80.5158 111.3556 152.7830 78.9828 7.9707 29.9236 274.7173 843.3935 715.1766 209.6231 35.3101 258.4308 765.5126 613.1780 110.2792 792.8399 188.8576 304.6694 266.8680 229.0466 336.8402 60.7796 46.3078 0.00 0.08 0.02 0.01 0.30 -0.02 -0.01 0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5001736 1.249E-9 3.485E-5 0.2328069 0.2574101 -1012.2427635 -1012.2418193 -1012.3207913 -6.6321434,1.67191,4.9602335,-0.3549289,-2.8481012,5.9780918 C01 [X(B1F3H17O9)] 0.3717987 -1.4146988 0.2544714 1.9397973 0.0204976 0.0387561 -0.0031455 1.9710775 -0.0580107 -0.014624 -0.0276245 1.6949512 -0.5242425 0.0077937 0.0179303 0.0153959 -0.7566286 -0.2301241 0.0165964 -0.256125 -0.9161138 -0.78494 -0.3543716 0.0117524 -0.3297621 -0.9471826 0.0113895 0.0056081 -0.0089288 -0.4490871 -0.613002 0.1901504 -0.12562 0.1702845 -0.9097673 0.3240628 -0.0901504 0.3412183 -0.7946849 -1.2351058 0.0434386 0.0531167 0.0237484 -0.6984593 0.0426751 0.0728046 0.0575406 -0.7870063 0.2806899 -0.0361368 -0.0147037 -0.0054948 0.2393194 -0.0303663 -0.0047416 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9744,-1.7857,.3114;-1.0058,-1.1801,1.6002;-1.7893,-2.9179,.2733;-1.4545,-.8138,-.6293;.4176,-2.1415,.0038;.4534,-3.0398,-.3346;.5247,1.99,.7567;.6649,.2526,-2.6589;2.7289,-.0741,-.7928;-.7984,2.9743,-1.8993;-.6209,2.1812,-2.4429;3.5518,.6079,.7822;2.9577,1.3777,.7638;-.0605,2.9766,-1.2631;3.1178,-.0141,1.3975;-.2445,.4061,-2.9701;-.7735,-.1056,-2.3398;1.1971,2.1702,.0591;1.236,1.3581,-.4758;1.9577,-.2666,-1.363;1.4627,-.9763,-.9072;-.8288,1.6301,1.8604;-1.5812,1.8581,1.2726;-.8906,.6643,1.9188;-2.7005,1.8429,-.1887;-2.1461,2.3263,-.8399;-2.5468,.9097,-.3933;1.9811,-1.3052,2.1878;1.471,-1.7035,1.4543;1.2926,-.9527,2.7614; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF12 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.2412663301 30 30 30 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) -0.0340159945 0.000000 1.424328 0.000000 1.395512 2.322607 0.000000 1.435311 2.303519 2.313909 0.000000 1.469239 2.344867 2.354959 2.380832 0.000000 2.007156 3.054680 2.326843 2.946594 0.960669 0.000000 4.086765 3.619862 5.447581 3.701331 4.200855 5.147343 0.000000 3.957926 4.794170 4.967297 3.122324 3.589327 4.035822 3.834655 0.000000 4.226457 4.571329 5.444074 4.251446 3.201680 3.766080 3.394035 2.801600 0.000000 5.251262 5.435824 6.357696 4.048819 5.592084 6.339177 3.126320 3.182119 4.791519 0.000000 4.842251 5.271898 5.894394 3.599157 5.074464 5.732210 3.403929 2.327939 4.362354 0.977808 0.000000 5.141763 4.963653 6.420149 5.392345 4.241287 4.914617 3.327767 4.505724 1.903402 5.631579 5.503479 0.000000 5.066870 4.790724 6.420835 5.119701 4.406168 5.195432 2.508838 4.270536 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1.902694 0.978199 4.288011 3.715772 2.812075 2.868248 3.821187 3.004972 2.808004 2.905056 2.922138 1.986822 0.000000 2.842441 3.524463 3.967244 2.934960 1.811027 2.367408 3.528096 2.283719 1.558944 4.658798 4.082863 3.119025 3.250956 4.251205 2.996153 3.013500 2.794792 3.302298 2.384750 0.978030 0.000000 3.753419 2.827740 4.911785 3.544377 4.384581 5.316938 1.783151 4.955056 4.753966 3.992845 4.343415 4.625690 3.950143 3.487033 4.300367 5.017291 4.544969 2.764144 3.129705 4.663886 4.438886 0.000000 3.817051 3.109570 4.883934 3.282157 4.647746 5.541908 2.172166 4.804101 5.155147 3.452403 3.851146 5.305764 4.592491 3.161159 5.059771 4.679287 4.190192 3.047710 3.353117 4.897372 4.695837 0.981632 0.000000 2.931523 1.875337 4.043297 2.999350 3.640221 4.539312 2.260754 4.852341 4.582436 4.463439 4.625840 4.585883 4.080735 4.019978 4.098727 4.938233 4.329226 3.175642 3.276895 4.444089 4.026966 0.969445 1.523046 0.000000 4.049224 3.900068 4.869177 2.967223 5.063028 5.814570 3.364164 4.467333 5.789435 2.797156 3.085549 6.446651 5.756638 3.067461 6.310076 3.979035 3.483827 3.919140 3.976641 5.246670 5.079017 2.783398 1.840783 3.017670 0.000000 4.428058 4.421521 5.373001 3.222295 5.219750 5.984058 3.129848 3.938404 5.434126 1.832560 2.217392 6.168545 5.433318 2.225247 6.180029 3.441121 3.169871 3.465487 3.536816 4.882436 4.892431 3.084142 2.236327 3.456800 0.982457 0.000000 3.199164 3.273575 3.958434 2.054096 4.272598 4.960236 3.453119 3.984995 5.381477 3.096320 3.086502 6.218236 5.644265 3.348189 6.012373 3.492042 2.822100 3.976220 3.810221 4.755492 4.460676 2.923989 2.146450 2.854716 0.967591 1.538458 0.000000 3.533682 3.046708 4.525744 4.470082 2.813175 3.421326 3.876533 5.258382 3.310455 6.537936 6.353701 2.846607 3.190566 5.866108 1.893125 5.872521 5.433782 4.150310 3.839704 3.699722 3.155364 4.076582 4.851216 3.492597 6.121747 6.276130 5.663088 0.000000 2.700515 2.535613 3.674108 3.700232 1.845392 2.453881 3.876036 4.625488 3.047440 6.186952 5.886858 3.181881 3.490113 5.624330 2.359985 5.193157 4.688899 4.126421 3.626813 3.199856 2.470978 4.070147 4.693995 3.376286 5.716390 5.881028 5.136656 0.978214 0.000000 3.440294 2.585057 4.421619 4.366124 3.127803 3.826956 3.642517 5.588130 3.932880 6.443274 6.369297 3.384872 3.492010 5.785079 2.464369 6.087657 5.568498 4.130930 3.977767 4.233702 3.672665 3.461600 4.286705 2.844470 5.697628 5.962102 5.306786 0.962993 1.517880 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2849,-1.6235,-.2458;1.4138,-1.332,1.1424;1.9011,-2.8357,-.5593;-.1182,-1.706,-.5366;1.8942,-.5234,-1.0055;2.4649,-.8818,-1.6902;-1.0288,1.3293,1.3758;-1.2447,.5537,-2.3734;.6271,2.3917,-1.3898;-3.5627,.3951,-.1991;-3.1285,.1981,-1.0528;1.1238,3.506,.0712;.2935,3.2851,.5268;-3.0045,1.1001,.176;1.7766,2.8863,.4503;-1.8283,-.2251,-2.357;-1.2893,-.8844,-1.8947;-1.2851,1.9777,.6793;-.8784,1.6474,-.1409;.2428,1.5811,-1.7798;.8678,.8611,-1.562;-.6616,.0093,2.5171;-1.3867,-.6105,2.2854;.1232,-.4446,2.1739;-2.4654,-1.7111,1.2787;-2.9833,-1.0415,.78;-1.7616,-1.9699,.6671;2.8145,1.3599,.8706;2.605,.6923,.1871;2.5761,.9115,1.6888; 0.4753573 0.4364572 0.3432691 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= 388 RedAO= T EigKep= 1.75D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50017363057 -1012.50017363 1 1.009394771795e+03 -4.567205232175e+03 1.470103036414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT84.700S Tue Aug 1 19:23:16 2023 -24.53985 -24.53875 -24.53044 -19.02978 -19.02752 -19.01669 -19.01276 -19.00862 -19.00779 -19.00527 -19.00344 -19.00056 -6.75227 -1.09111 -1.04904 -1.04686 -0.92409 -0.91424 -0.91114 -0.90439 -0.90341 -0.89311 -0.89211 -0.88985 -0.87927 -0.47551 -0.44188 -0.43547 -0.42818 -0.42625 -0.41846 -0.41449 -0.41091 -0.40948 -0.40557 -0.39230 -0.38972 -0.34110 -0.31774 -0.31637 -0.31042 -0.30596 -0.29953 -0.29370 -0.29021 -0.28796 -0.28099 -0.27649 -0.27188 -0.26615 -0.26162 -0.25181 -0.22725 -0.22362 -0.22028 -0.21131 -0.20718 -0.20544 -0.20131 -0.19854 -0.19171 0.08437 0.11334 0.12158 0.12843 0.16510 0.16931 0.17825 0.18282 0.19281 0.21216 0.21663 0.21992 0.22708 0.23021 0.23523 0.23977 0.24585 0.25551 0.26138 0.26804 0.27679 0.27882 0.29191 0.29579 0.29965 0.30164 0.30578 0.30836 0.31138 0.32097 0.32569 0.33388 0.33496 0.33719 0.34184 0.34499 0.35061 0.35284 0.35493 0.35807 0.36324 0.36803 0.37530 0.37767 0.37851 0.38682 0.39006 0.39566 0.40514 0.40975 0.41574 0.41854 0.42544 0.43649 0.44570 0.45198 0.46279 0.48489 0.48710 0.49404 0.50256 0.52725 0.53386 0.54539 0.55345 0.57174 0.59057 0.59486 0.60045 0.60463 0.62011 0.62511 0.63831 0.64210 0.64424 0.65675 0.66203 0.66835 0.67480 0.67710 0.68831 0.69819 0.70513 0.71781 0.72141 0.73267 0.75167 0.75811 0.76392 0.78369 0.79834 0.80524 0.82927 0.90256 1.04308 1.05283 1.06744 1.07454 1.08321 1.09043 1.09473 1.10106 1.10868 1.11216 1.11554 1.13207 1.13689 1.14164 1.15267 1.16117 1.16569 1.17517 1.18426 1.18995 1.19693 1.20278 1.21204 1.22351 1.23613 1.24343 1.25455 1.27327 1.28919 1.34876 1.35911 1.36607 1.37301 1.38770 1.38895 1.40402 1.41541 1.43278 1.43997 1.45264 1.46163 1.47483 1.47837 1.48950 1.49023 1.50031 1.51010 1.51463 1.52831 1.53462 1.53979 1.54706 1.55724 1.56491 1.57793 1.58500 1.59466 1.61188 1.62010 1.62892 1.64031 1.64383 1.65315 1.65439 1.67510 1.69987 1.70613 1.71985 1.73403 1.74969 1.76149 1.78690 1.80219 1.80900 1.82836 1.83781 1.85424 1.87114 1.88155 1.88792 1.90955 1.92097 1.93797 1.94536 2.12595 2.14797 2.17183 2.17905 2.22410 2.23855 2.24231 2.25838 2.29348 2.31258 2.32510 2.35515 2.36245 2.37919 2.38821 2.42133 2.43348 2.45440 2.46566 2.48069 2.50629 2.54808 2.55227 2.65366 2.70777 2.73374 2.75398 2.76347 2.77523 2.78487 2.79782 2.82469 2.83876 2.85162 2.85404 2.87970 2.88374 2.90954 2.94952 2.97387 3.15521 3.19924 3.20349 3.21691 3.22334 3.22542 3.22755 3.23854 3.24501 3.24919 3.25136 3.25470 3.27468 3.27757 3.28696 3.29291 3.31429 3.32311 3.33172 3.43776 3.44458 3.44638 3.46221 3.46500 3.47638 3.48999 3.50103 3.62294 3.78733 3.79433 3.79589 3.81499 3.83688 3.85943 3.89606 3.90429 3.91702 3.91893 3.92988 3.93873 3.94381 3.95324 3.98216 4.00265 4.01042 4.01600 4.02344 4.03132 4.03892 4.05838 4.05949 4.07145 4.08057 4.09665 4.20082 4.33568 4.34322 4.46083 4.76406 4.77265 5.11234 5.12653 5.14263 5.14709 5.15728 5.18275 5.18633 5.19222 5.27557 5.41584 5.45620 5.47546 5.49752 5.51938 5.55068 5.57046 5.57832 5.62906 5.66673 5.75660 5.76861 5.77428 5.78453 5.79526 5.80198 5.86095 5.88702 6.43904 6.46183 6.48936 6.51831 6.54173 6.59310 6.62054 6.74140 6.77204 14.66095 49.99727 50.01133 50.02247 50.03054 50.04147 50.04713 50.05004 50.06288 50.07874 66.94337 66.94910 66.96615 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 29 30 B F F F O 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 1.153992 -0.533845 -0.379962 -0.499510 -1.007682 0.308977 0.467689 0.324159 0.391647 -0.716952 0.363959 -0.702133 0.332397 0.337637 0.381627 -0.622077 0.287089 -0.826488 0.365234 -0.831767 0.428891 -0.685861 0.347455 0.289084 -0.676125 0.395105 0.286932 -0.618912 0.380650 0.258788 -1.00000 3.5301 -0.6003 -1.1914 3.7738 -117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617 -5.2950 -7.3260 12.6210 -3.5296 -2.0216 2.6617 73.9631 -48.1194 -0.9504 -31.2951 -6.8679 -11.1665 38.9230 -1.7937 -2.9302 -4.3168 -2299.5358 -1992.4661 -1095.6353 -64.3971 -51.3957 -68.7514 0.3268 -17.8731 20.3753 -703.8871 -473.6749 -434.7144 20.9286 33.3132 -29.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF12 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5001736 RMSD=1.921e-09 Dipole=0.3717985,-1.4146983,0.2544712 Quadrupole=-6.6321491,1.6719108,4.9602383,-0.3549297,-2.8481001,5.9780905 PG=C01 [X(B1F3H17O9)] 0 -0.9743722956 -1.785735672 0.3113855297 0 -1.0057580163 -1.1801244621 1.6001684285 0 -1.7893004185 -2.9179443356 0.2733117024 0 -1.454540962 -0.8138126237 -0.6293175597 0 0.4175744733 -2.1414731004 0.0038180877 0 0.453419952 -3.0398494169 -0.3345900734 0 0.5247445802 1.9899747779 0.7567032957 0 0.6649435815 0.2526447843 -2.658938744 0 2.7288634978 -0.0740864124 -0.792807306 0 -0.798433321 2.9742834193 -1.8992741524 0 -0.6209297359 2.1811591042 -2.4429232355 0 3.5518358674 0.6079088646 0.782164569 0 2.9577099994 1.3776874763 0.7637761589 0 -0.0604999726 2.9766220989 -1.2630736094 0 3.1178392625 -0.0140737534 1.3974550203 0 -0.2444770227 0.4060805407 -2.9701273967 0 -0.7734914525 -0.1056470863 -2.3397526882 0 1.1970783512 2.1702226851 0.0590807247 0 1.236028923 1.3580776896 -0.4757994555 0 1.9577049936 -0.2665751891 -1.363013709 0 1.4627090724 -0.9763442884 -0.9072173367 0 -0.8287693368 1.6300506893 1.860370748 0 -1.5811512771 1.8581369441 1.2725794347 0 -0.8905853314 0.6643464122 1.9188384899 0 -2.7004969255 1.8428496634 -0.1886918367 0 -2.1461211856 2.3263366089 -0.8399441461 0 -2.5468201925 0.9097134823 -0.3933212607 0 1.9811157322 -1.3052216627 2.1878460829 0 1.4709660996 -1.7034830242 1.4543358833 0 1.2925640396 -0.9527216165 2.7614282705 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9744,-1.7857,.3114;-1.0058,-1.1801,1.6002;-1.7893,-2.9179,.2733;-1.4545,-.8138,-.6293;.4176,-2.1415,.0038;.4534,-3.0398,-.3346;.5247,1.99,.7567;.6649,.2526,-2.6589;2.7289,-.0741,-.7928;-.7984,2.9743,-1.8993;-.6209,2.1812,-2.4429;3.5518,.6079,.7822;2.9577,1.3777,.7638;-.0605,2.9766,-1.2631;3.1178,-.0141,1.3975;-.2445,.4061,-2.9701;-.7735,-.1056,-2.3398;1.1971,2.1702,.0591;1.236,1.3581,-.4758;1.9577,-.2666,-1.363;1.4627,-.9763,-.9072;-.8288,1.6301,1.8604;-1.5812,1.8581,1.2726;-.8906,.6643,1.9188;-2.7005,1.8429,-.1887;-2.1461,2.3263,-.8399;-2.5468,.9097,-.3933;1.9811,-1.3052,2.1878;1.471,-1.7035,1.4543;1.2926,-.9527,2.7614; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF12 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.2412663301 30 30 30 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) -0.0340159945 0.000000 1.424328 0.000000 1.395512 2.322607 0.000000 1.435311 2.303519 2.313909 0.000000 1.469239 2.344867 2.354959 2.380832 0.000000 2.007156 3.054680 2.326843 2.946594 0.960669 0.000000 4.086765 3.619862 5.447581 3.701331 4.200855 5.147343 0.000000 3.957926 4.794170 4.967297 3.122324 3.589327 4.035822 3.834655 0.000000 4.226457 4.571329 5.444074 4.251446 3.201680 3.766080 3.394035 2.801600 0.000000 5.251262 5.435824 6.357696 4.048819 5.592084 6.339177 3.126320 3.182119 4.791519 0.000000 4.842251 5.271898 5.894394 3.599157 5.074464 5.732210 3.403929 2.327939 4.362354 0.977808 0.000000 5.141763 4.963653 6.420149 5.392345 4.241287 4.914617 3.327767 4.505724 1.903402 5.631579 5.503479 0.000000 5.066870 4.790724 6.420835 5.119701 4.406168 5.195432 2.508838 4.270536 2.140787 4.873353 4.871873 0.972565 0.000000 5.098444 5.135193 6.332073 4.088079 5.294192 6.109347 2.322818 3.145594 4.160351 0.974321 1.529342 4.779411 3.971688 0.000000 4.589611 4.290084 5.811728 5.064983 3.709378 4.387987 3.339298 4.747859 2.225343 5.927554 5.791886 0.976626 1.537592 5.111215 0.000000 4.013120 4.897264 4.894437 2.903754 3.971485 4.394036 4.121855 0.973358 3.716455 2.837122 1.889594 5.341575 5.013986 3.091208 5.527882 0.000000 3.145089 4.090407 3.971019 1.972540 3.324989 3.759725 3.957915 1.516360 3.828907 3.111369 2.294210 5.381820 5.074844 3.341852 5.396069 0.969068 0.000000 4.519786 4.295610 5.903710 4.050857 4.381940 5.277580 0.985494 3.368665 2.847631 2.909250 3.092781 2.916943 2.055367 1.994962 3.201831 3.790301 3.849303 0.000000 3.922894 3.972118 5.291328 3.461191 3.625846 4.469248 1.557011 2.512811 2.092879 2.962674 2.827602 2.740107 2.121584 2.218214 2.988828 3.052846 3.107247 0.973239 0.000000 3.702504 4.289188 4.873127 3.532874 2.784865 3.318370 3.411538 1.902694 0.978199 4.288011 3.715772 2.812075 2.868248 3.821187 3.004972 2.808004 2.905056 2.922138 1.986822 0.000000 2.842441 3.524463 3.967244 2.934960 1.811027 2.367408 3.528096 2.283719 1.558944 4.658798 4.082863 3.119025 3.250956 4.251205 2.996153 3.013500 2.794792 3.302298 2.384750 0.978030 0.000000 3.753419 2.827740 4.911785 3.544377 4.384581 5.316938 1.783151 4.955056 4.753966 3.992845 4.343415 4.625690 3.950143 3.487033 4.300367 5.017291 4.544969 2.764144 3.129705 4.663886 4.438886 0.000000 3.817051 3.109570 4.883934 3.282157 4.647746 5.541908 2.172166 4.804101 5.155147 3.452403 3.851146 5.305764 4.592491 3.161159 5.059771 4.679287 4.190192 3.047710 3.353117 4.897372 4.695837 0.981632 0.000000 2.931523 1.875337 4.043297 2.999350 3.640221 4.539312 2.260754 4.852341 4.582436 4.463439 4.625840 4.585883 4.080735 4.019978 4.098727 4.938233 4.329226 3.175642 3.276895 4.444089 4.026966 0.969445 1.523046 0.000000 4.049224 3.900068 4.869177 2.967223 5.063028 5.814570 3.364164 4.467333 5.789435 2.797156 3.085549 6.446651 5.756638 3.067461 6.310076 3.979035 3.483827 3.919140 3.976641 5.246670 5.079017 2.783398 1.840783 3.017670 0.000000 4.428058 4.421521 5.373001 3.222295 5.219750 5.984058 3.129848 3.938404 5.434126 1.832560 2.217392 6.168545 5.433318 2.225247 6.180029 3.441121 3.169871 3.465487 3.536816 4.882436 4.892431 3.084142 2.236327 3.456800 0.982457 0.000000 3.199164 3.273575 3.958434 2.054096 4.272598 4.960236 3.453119 3.984995 5.381477 3.096320 3.086502 6.218236 5.644265 3.348189 6.012373 3.492042 2.822100 3.976220 3.810221 4.755492 4.460676 2.923989 2.146450 2.854716 0.967591 1.538458 0.000000 3.533682 3.046708 4.525744 4.470082 2.813175 3.421326 3.876533 5.258382 3.310455 6.537936 6.353701 2.846607 3.190566 5.866108 1.893125 5.872521 5.433782 4.150310 3.839704 3.699722 3.155364 4.076582 4.851216 3.492597 6.121747 6.276130 5.663088 0.000000 2.700515 2.535613 3.674108 3.700232 1.845392 2.453881 3.876036 4.625488 3.047440 6.186952 5.886858 3.181881 3.490113 5.624330 2.359985 5.193157 4.688899 4.126421 3.626813 3.199856 2.470978 4.070147 4.693995 3.376286 5.716390 5.881028 5.136656 0.978214 0.000000 3.440294 2.585057 4.421619 4.366124 3.127803 3.826956 3.642517 5.588130 3.932880 6.443274 6.369297 3.384872 3.492010 5.785079 2.464369 6.087657 5.568498 4.130930 3.977767 4.233702 3.672665 3.461600 4.286705 2.844470 5.697628 5.962102 5.306786 0.962993 1.517880 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2849,-1.6235,-.2458;1.4138,-1.332,1.1424;1.9011,-2.8357,-.5593;-.1182,-1.706,-.5366;1.8942,-.5234,-1.0055;2.4649,-.8818,-1.6902;-1.0288,1.3293,1.3758;-1.2447,.5537,-2.3734;.6271,2.3917,-1.3898;-3.5627,.3951,-.1991;-3.1285,.1981,-1.0528;1.1238,3.506,.0712;.2935,3.2851,.5268;-3.0045,1.1001,.176;1.7766,2.8863,.4503;-1.8283,-.2251,-2.357;-1.2893,-.8844,-1.8947;-1.2851,1.9777,.6793;-.8784,1.6474,-.1409;.2428,1.5811,-1.7798;.8678,.8611,-1.562;-.6616,.0093,2.5171;-1.3867,-.6105,2.2854;.1232,-.4446,2.1739;-2.4654,-1.7111,1.2787;-2.9833,-1.0415,.78;-1.7616,-1.9699,.6671;2.8145,1.3599,.8706;2.605,.6923,.1871;2.5761,.9115,1.6888; 0.4753573 0.4364572 0.3432691 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= 388 RedAO= T EigKep= 1.75D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50017363057 -1012.50017363 1 1.009394771795e+03 -4.567205232175e+03 1.470103036414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT3527.100S Tue Aug 1 19:31:39 2023 -24.53985 -24.53875 -24.53044 -19.02978 -19.02752 -19.01669 -19.01276 -19.00862 -19.00779 -19.00527 -19.00344 -19.00056 -6.75227 -1.09111 -1.04904 -1.04686 -0.92409 -0.91424 -0.91114 -0.90439 -0.90341 -0.89311 -0.89211 -0.88985 -0.87927 -0.47551 -0.44188 -0.43547 -0.42818 -0.42625 -0.41846 -0.41449 -0.41091 -0.40948 -0.40557 -0.39230 -0.38972 -0.34110 -0.31774 -0.31637 -0.31042 -0.30596 -0.29953 -0.29370 -0.29021 -0.28796 -0.28099 -0.27649 -0.27188 -0.26615 -0.26162 -0.25181 -0.22725 -0.22362 -0.22028 -0.21131 -0.20718 -0.20544 -0.20131 -0.19854 -0.19171 0.08437 0.11334 0.12158 0.12843 0.16510 0.16931 0.17825 0.18282 0.19281 0.21216 0.21663 0.21992 0.22708 0.23021 0.23523 0.23977 0.24585 0.25551 0.26138 0.26804 0.27679 0.27882 0.29191 0.29579 0.29965 0.30164 0.30578 0.30836 0.31138 0.32097 0.32569 0.33388 0.33496 0.33719 0.34184 0.34499 0.35061 0.35284 0.35493 0.35807 0.36324 0.36803 0.37530 0.37767 0.37851 0.38682 0.39006 0.39566 0.40514 0.40975 0.41574 0.41854 0.42544 0.43649 0.44570 0.45198 0.46279 0.48489 0.48710 0.49404 0.50256 0.52725 0.53386 0.54539 0.55345 0.57174 0.59057 0.59486 0.60045 0.60463 0.62011 0.62511 0.63831 0.64210 0.64424 0.65675 0.66203 0.66835 0.67480 0.67710 0.68831 0.69819 0.70513 0.71781 0.72141 0.73267 0.75167 0.75811 0.76392 0.78369 0.79834 0.80524 0.82927 0.90256 1.04308 1.05283 1.06744 1.07454 1.08321 1.09043 1.09473 1.10106 1.10868 1.11216 1.11554 1.13207 1.13689 1.14164 1.15267 1.16117 1.16569 1.17517 1.18426 1.18995 1.19693 1.20278 1.21204 1.22351 1.23613 1.24343 1.25455 1.27327 1.28919 1.34876 1.35911 1.36607 1.37301 1.38770 1.38895 1.40402 1.41541 1.43278 1.43997 1.45264 1.46163 1.47483 1.47837 1.48950 1.49023 1.50031 1.51010 1.51463 1.52831 1.53462 1.53979 1.54706 1.55724 1.56491 1.57793 1.58500 1.59466 1.61188 1.62010 1.62892 1.64031 1.64383 1.65315 1.65439 1.67510 1.69987 1.70613 1.71985 1.73403 1.74969 1.76149 1.78690 1.80219 1.80900 1.82836 1.83781 1.85424 1.87114 1.88155 1.88792 1.90955 1.92097 1.93797 1.94536 2.12595 2.14797 2.17183 2.17905 2.22410 2.23855 2.24231 2.25838 2.29348 2.31258 2.32510 2.35515 2.36245 2.37919 2.38821 2.42133 2.43348 2.45440 2.46566 2.48069 2.50629 2.54808 2.55227 2.65366 2.70777 2.73374 2.75398 2.76347 2.77523 2.78487 2.79782 2.82469 2.83876 2.85162 2.85404 2.87970 2.88374 2.90954 2.94952 2.97387 3.15521 3.19924 3.20349 3.21691 3.22334 3.22542 3.22755 3.23854 3.24501 3.24919 3.25136 3.25470 3.27468 3.27757 3.28696 3.29291 3.31429 3.32311 3.33172 3.43776 3.44458 3.44638 3.46221 3.46500 3.47638 3.48999 3.50103 3.62294 3.78733 3.79433 3.79589 3.81499 3.83688 3.85943 3.89606 3.90429 3.91702 3.91893 3.92988 3.93873 3.94381 3.95324 3.98216 4.00265 4.01042 4.01600 4.02344 4.03132 4.03892 4.05838 4.05949 4.07145 4.08057 4.09665 4.20082 4.33568 4.34322 4.46083 4.76406 4.77265 5.11234 5.12653 5.14263 5.14709 5.15728 5.18275 5.18633 5.19222 5.27557 5.41584 5.45620 5.47546 5.49752 5.51938 5.55068 5.57046 5.57832 5.62906 5.66673 5.75660 5.76861 5.77428 5.78453 5.79526 5.80198 5.86095 5.88702 6.43904 6.46183 6.48936 6.51831 6.54173 6.59310 6.62054 6.74140 6.77204 14.66095 49.99727 50.01133 50.02247 50.03054 50.04147 50.04713 50.05004 50.06288 50.07874 66.94337 66.94910 66.96615 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 29 30 B F F F O 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 1.153992 -0.533845 -0.379962 -0.499510 -1.007682 0.308977 0.467689 0.324159 0.391647 -0.716952 0.363959 -0.702133 0.332397 0.337637 0.381627 -0.622077 0.287089 -0.826488 0.365234 -0.831767 0.428891 -0.685861 0.347455 0.289084 -0.676125 0.395105 0.286932 -0.618912 0.380650 0.258788 -1.00000 3.5301 -0.6003 -1.1914 3.7738 -117.3146 -119.3455 -99.3986 -3.5296 -2.0216 2.6617 -5.2950 -7.3260 12.6210 -3.5296 -2.0216 2.6617 73.9631 -48.1194 -0.9504 -31.2951 -6.8679 -11.1665 38.9230 -1.7937 -2.9302 -4.3168 -2299.5358 -1992.4661 -1095.6353 -64.3971 -51.3957 -68.7514 0.3268 -17.8731 20.3753 -703.8871 -473.6749 -434.7144 20.9286 33.3132 -29.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF12 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5001736 RMSD=1.921e-09 Dipole=0.3717985,-1.4146983,0.2544712 Quadrupole=-6.6321491,1.6719108,4.9602383,-0.3549297,-2.8481001,5.9780905 PG=C01 [X(B1F3H17O9)] 0 -0.9743722956 -1.785735672 0.3113855297 0 -1.0057580163 -1.1801244621 1.6001684285 0 -1.7893004185 -2.9179443356 0.2733117024 0 -1.454540962 -0.8138126237 -0.6293175597 0 0.4175744733 -2.1414731004 0.0038180877 0 0.453419952 -3.0398494169 -0.3345900734 0 0.5247445802 1.9899747779 0.7567032957 0 0.6649435815 0.2526447843 -2.658938744 0 2.7288634978 -0.0740864124 -0.792807306 0 -0.798433321 2.9742834193 -1.8992741524 0 -0.6209297359 2.1811591042 -2.4429232355 0 3.5518358674 0.6079088646 0.782164569 0 2.9577099994 1.3776874763 0.7637761589 0 -0.0604999726 2.9766220989 -1.2630736094 0 3.1178392625 -0.0140737534 1.3974550203 0 -0.2444770227 0.4060805407 -2.9701273967 0 -0.7734914525 -0.1056470863 -2.3397526882 0 1.1970783512 2.1702226851 0.0590807247 0 1.236028923 1.3580776896 -0.4757994555 0 1.9577049936 -0.2665751891 -1.363013709 0 1.4627090724 -0.9763442884 -0.9072173367 0 -0.8287693368 1.6300506893 1.860370748 0 -1.5811512771 1.8581369441 1.2725794347 0 -0.8905853314 0.6643464122 1.9188384899 0 -2.7004969255 1.8428496634 -0.1886918367 0 -2.1461211856 2.3263366089 -0.8399441461 0 -2.5468201925 0.9097134823 -0.3933212607 0 1.9811157322 -1.3052216627 2.1878460829 0 1.4709660996 -1.7034830242 1.4543358833 0 1.2925640396 -0.9527216165 2.7614282705 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9744,-1.7857,.3114;-1.0058,-1.1801,1.6002;-1.7893,-2.9179,.2733;-1.4545,-.8138,-.6293;.4176,-2.1415,.0038;.4534,-3.0398,-.3346;.5247,1.99,.7567;.6649,.2526,-2.6589;2.7289,-.0741,-.7928;-.7984,2.9743,-1.8993;-.6209,2.1812,-2.4429;3.5518,.6079,.7822;2.9577,1.3777,.7638;-.0605,2.9766,-1.2631;3.1178,-.0141,1.3975;-.2445,.4061,-2.9701;-.7735,-.1056,-2.3398;1.1971,2.1702,.0591;1.236,1.3581,-.4758;1.9577,-.2666,-1.363;1.4627,-.9763,-.9072;-.8288,1.6301,1.8604;-1.5812,1.8581,1.2726;-.8906,.6643,1.9188;-2.7005,1.8429,-.1887;-2.1461,2.3263,-.8399;-2.5468,.9097,-.3933;1.9811,-1.3052,2.1878;1.471,-1.7035,1.4543;1.2926,-.9527,2.7614; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF12 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1075.2412663301 30 30 30 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) -0.0340159945 0.000000 1.424328 0.000000 1.395512 2.322607 0.000000 1.435311 2.303519 2.313909 0.000000 1.469239 2.344867 2.354959 2.380832 0.000000 2.007156 3.054680 2.326843 2.946594 0.960669 0.000000 4.086765 3.619862 5.447581 3.701331 4.200855 5.147343 0.000000 3.957926 4.794170 4.967297 3.122324 3.589327 4.035822 3.834655 0.000000 4.226457 4.571329 5.444074 4.251446 3.201680 3.766080 3.394035 2.801600 0.000000 5.251262 5.435824 6.357696 4.048819 5.592084 6.339177 3.126320 3.182119 4.791519 0.000000 4.842251 5.271898 5.894394 3.599157 5.074464 5.732210 3.403929 2.327939 4.362354 0.977808 0.000000 5.141763 4.963653 6.420149 5.392345 4.241287 4.914617 3.327767 4.505724 1.903402 5.631579 5.503479 0.000000 5.066870 4.790724 6.420835 5.119701 4.406168 5.195432 2.508838 4.270536 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5.789435 2.797156 3.085549 6.446651 5.756638 3.067461 6.310076 3.979035 3.483827 3.919140 3.976641 5.246670 5.079017 2.783398 1.840783 3.017670 0.000000 4.428058 4.421521 5.373001 3.222295 5.219750 5.984058 3.129848 3.938404 5.434126 1.832560 2.217392 6.168545 5.433318 2.225247 6.180029 3.441121 3.169871 3.465487 3.536816 4.882436 4.892431 3.084142 2.236327 3.456800 0.982457 0.000000 3.199164 3.273575 3.958434 2.054096 4.272598 4.960236 3.453119 3.984995 5.381477 3.096320 3.086502 6.218236 5.644265 3.348189 6.012373 3.492042 2.822100 3.976220 3.810221 4.755492 4.460676 2.923989 2.146450 2.854716 0.967591 1.538458 0.000000 3.533682 3.046708 4.525744 4.470082 2.813175 3.421326 3.876533 5.258382 3.310455 6.537936 6.353701 2.846607 3.190566 5.866108 1.893125 5.872521 5.433782 4.150310 3.839704 3.699722 3.155364 4.076582 4.851216 3.492597 6.121747 6.276130 5.663088 0.000000 2.700515 2.535613 3.674108 3.700232 1.845392 2.453881 3.876036 4.625488 3.047440 6.186952 5.886858 3.181881 3.490113 5.624330 2.359985 5.193157 4.688899 4.126421 3.626813 3.199856 2.470978 4.070147 4.693995 3.376286 5.716390 5.881028 5.136656 0.978214 0.000000 3.440294 2.585057 4.421619 4.366124 3.127803 3.826956 3.642517 5.588130 3.932880 6.443274 6.369297 3.384872 3.492010 5.785079 2.464369 6.087657 5.568498 4.130930 3.977767 4.233702 3.672665 3.461600 4.286705 2.844470 5.697628 5.962102 5.306786 0.962993 1.517880 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2849,-1.6235,-.2458;1.4138,-1.332,1.1424;1.9011,-2.8357,-.5593;-.1182,-1.706,-.5366;1.8942,-.5234,-1.0055;2.4649,-.8818,-1.6902;-1.0288,1.3293,1.3758;-1.2447,.5537,-2.3734;.6271,2.3917,-1.3898;-3.5627,.3951,-.1991;-3.1285,.1981,-1.0528;1.1238,3.506,.0712;.2935,3.2851,.5268;-3.0045,1.1001,.176;1.7766,2.8863,.4503;-1.8283,-.2251,-2.357;-1.2893,-.8844,-1.8947;-1.2851,1.9777,.6793;-.8784,1.6474,-.1409;.2428,1.5811,-1.7798;.8678,.8611,-1.562;-.6616,.0093,2.5171;-1.3867,-.6105,2.2854;.1232,-.4446,2.1739;-2.4654,-1.7111,1.2787;-2.9833,-1.0415,.78;-1.7616,-1.9699,.6671;2.8145,1.3599,.8706;2.605,.6923,.1871;2.5761,.9115,1.6888; 0.4753573 0.4364572 0.3432691 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= 660 RedAO= T EigKep= 5.07D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 721 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50663561109 -1012.55046345848 -0.043827847387 -1012.55073920896 -0.000275750478 -1012.55117435542 -0.000435146468 -1012.55120424115 -0.000029885726 -1012.55120548852 -0.000001247367 -1012.55120560374 -0.000000115224 -1012.55120562279 -0.000000019048 -1012.55120562294 -0.000000000146 -1012.55120562306 -0.000000000121 -1012.55120562 10 1.009232545618e+03 -4.567617880772e+03 1.470626879195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.41304 5.41439 5.42090 5.42461 5.43362 5.43789 5.45061 5.46469 5.47263 5.47689 5.49111 5.50274 5.52016 5.53146 5.54105 5.54226 5.55488 5.57106 5.57231 5.57637 5.59983 5.61573 5.62957 5.65929 5.67467 5.70043 5.70420 5.70955 5.71678 5.72021 5.72612 5.73246 5.73842 5.76552 5.77191 5.77975 5.79074 5.79936 5.81020 5.82342 5.82667 5.85351 5.87486 5.89318 5.90761 5.92387 5.93413 5.95931 5.97818 5.99210 6.00700 6.03652 6.05926 6.22604 6.50795 6.58930 6.60074 6.63562 6.66621 6.74159 6.76338 6.76649 6.76885 6.78129 6.79294 6.83115 6.85109 6.86136 6.88793 6.97248 6.98629 7.03476 7.07165 7.08289 7.08907 7.10934 7.11642 7.12743 7.13526 7.13979 7.14829 7.15277 7.15817 7.18446 7.18880 7.19931 7.20517 7.22162 7.22633 7.23248 7.25557 7.28383 7.33987 7.46386 7.48314 7.49179 7.55170 7.55806 7.79596 8.13494 8.17949 14.46520 14.48082 14.48320 14.48572 14.48788 14.49190 14.49595 14.49773 14.50304 14.50723 14.50901 14.51491 14.52211 14.52481 14.52544 14.54258 14.54620 14.55818 14.56753 14.56918 14.58063 14.58990 14.59666 14.60967 14.62452 14.64971 14.66681 14.75915 14.76307 14.79287 14.79606 14.80591 14.81990 14.82088 14.84198 14.89592 15.08121 15.18695 15.20159 15.20527 15.20846 15.21065 15.21590 15.22029 15.23296 16.11139 19.46416 19.47151 19.47903 19.48100 19.50265 19.51450 19.52859 19.54931 19.57214 19.59560 19.65585 19.67169 19.70170 19.73761 19.75377 50.12339 50.14053 50.15000 50.15932 50.16235 50.17954 50.18410 50.20115 50.28616 67.09406 67.17607 67.19124 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 29 30 B F F F O 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 1.227832 -0.486787 -0.481235 -0.513605 -0.907010 0.254498 0.435351 0.287078 0.335257 -0.664500 0.332970 -0.687661 0.306247 0.299938 0.382989 -0.591363 0.288556 -0.827201 0.412205 -0.751185 0.417045 -0.667795 0.341442 0.282725 -0.681988 0.382985 0.290846 -0.641220 0.380328 0.243258 -1.00000 3.2265 -0.4363 -1.1058 3.4385 -115.5558 -117.6171 -98.2769 -3.1068 -2.0397 2.3790 -5.0725 -7.1338 12.2063 -3.1068 -2.0397 2.3790 68.8326 -43.9619 -0.5511 -30.5233 -5.9574 -10.1631 36.2805 -1.6797 -2.8054 -4.4517 -2263.5920 -1961.2868 -1082.6721 -58.2748 -51.3663 -62.6022 -3.9298 -16.0597 19.8807 -695.3997 -468.5878 -432.1578 19.8519 30.3152 -28.4112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF12 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5512056 RMSD=3.242e-09 Dipole=0.3816215,-1.2775021,0.2291316 Quadrupole=-6.2241714,1.4734365,4.7507349,-0.5638826,-2.7695722,5.7784023 PG=C01 [X(B1F3H17O9)] 0 -0.9743722956 -1.785735672 0.3113855297 0 -1.0057580163 -1.1801244621 1.6001684285 0 -1.7893004185 -2.9179443356 0.2733117024 0 -1.454540962 -0.8138126237 -0.6293175597 0 0.4175744733 -2.1414731004 0.0038180877 0 0.453419952 -3.0398494169 -0.3345900734 0 0.5247445802 1.9899747779 0.7567032957 0 0.6649435815 0.2526447843 -2.658938744 0 2.7288634978 -0.0740864124 -0.792807306 0 -0.798433321 2.9742834193 -1.8992741524 0 -0.6209297359 2.1811591042 -2.4429232355 0 3.5518358674 0.6079088646 0.782164569 0 2.9577099994 1.3776874763 0.7637761589 0 -0.0604999726 2.9766220989 -1.2630736094 0 3.1178392625 -0.0140737534 1.3974550203 0 -0.2444770227 0.4060805407 -2.9701273967 0 -0.7734914525 -0.1056470863 -2.3397526882 0 1.1970783512 2.1702226851 0.0590807247 0 1.236028923 1.3580776896 -0.4757994555 0 1.9577049936 -0.2665751891 -1.363013709 0 1.4627090724 -0.9763442884 -0.9072173367 0 -0.8287693368 1.6300506893 1.860370748 0 -1.5811512771 1.8581369441 1.2725794347 0 -0.8905853314 0.6643464122 1.9188384899 0 -2.7004969255 1.8428496634 -0.1886918367 0 -2.1461211856 2.3263366089 -0.8399441461 0 -2.5468201925 0.9097134823 -0.3933212607 0 1.9811157322 -1.3052216627 2.1878460829 0 1.4709660996 -1.7034830242 1.4543358833 0 1.2925640396 -0.9527216165 2.7614282705