Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF38 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5202,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8212,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2604,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8176;.853,-1.7472,-1.6285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141285/Gau-32690.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141285/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF38 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3751 1.4159 1.3806 1.5073 1.6556 1.1257 0.964 0.9902 1.2669 0.9606 0.9618 0.9634 0.9626 0.9991 1.0302 1.0363 1.4865 1.5997 1.4681 0.964 0.9603 0.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.242 112.5507 109.9071 110.4425 107.6277 106.9346 115.768 121.9548 116.0248 113.3937 160.5709 112.8501 116.297 108.1228 106.5602 107.1753 109.9244 119.4975 107.5685 112.2507 119.8132 106.8342 123.0638 113.4533 108.0628 122.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 10 1 9 1 10 1 -1 -1 -1 -1 -2 -2 -2 -2 181.3859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6495 182.0672 173.5791 179.9264 181.9223 181.9249 181.7904 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 53.6041 -70.7012 172.9004 -131.5498 82.8281 109.5791 -36.043 -9.0956 -154.7177 10.3371 -16.6597 109.4135 130.11 -103.8168 48.6641 -68.9833 125.6153 -15.7765 -106.1987 112.4095 101.965 -24.8374 -144.2551 88.9425 36.7552 169.1922 -76.9647 55.4723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 654.4124576350 23 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= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00050 0.00085 0.00150 0.00184 0.00207 0.00323 0.00449 0.00545 0.00798 0.01107 0.01219 0.01430 0.01670 0.01968 0.02530 0.03434 0.03630 0.04033 0.04309 0.04505 0.04823 0.05237 0.07418 0.07802 0.08543 0.08701 0.10574 0.11291 0.11668 0.12139 0.12483 0.13056 0.14468 0.14776 0.14893 0.15660 0.15803 0.16078 0.16326 0.16970 0.18003 0.20274 0.27245 0.28405 0.30426 0.36943 0.40639 0.41605 0.43918 0.45282 0.47405 0.48009 0.50646 0.54530 0.54610 0.54870 0.55042 0.55214 0.55382 0.55681 0.56613 0.76934 -4.39010260e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61697 2.66313 2.64504 2.86725 3.41302 2.03566 1.82517 1.85484 2.57292 1.82065 1.82021 1.82996 1.81972 1.87063 1.95516 1.95148 2.80551 3.14756 2.80472 1.83535 1.82000 1.81875 1.94608 1.93382 1.89962 1.93173 1.85109 1.89885 2.08170 2.06893 1.98977 1.95687 2.55146 2.07964 2.12761 1.90484 1.85151 1.85208 1.91061 2.20392 1.90696 1.97278 2.17433 1.86808 2.24061 1.99624 1.92134 2.29502 3.16009 2.96785 3.17980 2.94311 3.17217 3.17390 3.11075 3.19031 0.93330 -1.22786 2.99859 -1.52463 2.39623 2.66273 0.30040 0.58423 -1.77810 0.07473 -0.39977 2.09728 1.97133 -1.81481 0.90306 -1.12823 2.02077 -1.09427 -1.69662 1.47152 1.93699 -0.47859 -2.40511 1.46249 0.82749 -2.74528 -1.10945 1.60095 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00003 -0.00002 -0.00012 0.00005 0.00001 0.00001 -0.00010 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00008 -0.00013 -0.00006 0.00020 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00003 -0.00006 0.00000 0.00004 -0.00005 -0.00007 -0.00008 -0.00011 0.00012 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00017 0.00000 -0.00002 0.00006 -0.00001 -0.00004 0.00024 0.00003 0.00010 -0.00000 0.00002 -0.00002 -0.00008 0.00002 -0.00004 -0.00009 -0.00005 -0.00018 -0.00018 -0.00020 0.00054 0.00090 0.00052 0.00087 0.00056 0.00092 0.00045 0.00012 0.00018 -0.00022 -0.00016 -0.00035 -0.00031 -0.00045 -0.00083 -0.00037 -0.00076 -0.00024 0.00007 -0.00025 0.00006 -0.00015 0.00102 -0.00009 0.00108 -0.00003 0.00004 0.00002 -0.00003 -0.00029 0.00016 0.00001 0.00001 -0.00028 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00009 0.00014 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00019 -0.00003 -0.00006 0.00009 -0.00015 -0.00005 0.00002 0.00002 0.00002 -0.00000 0.00007 -0.00002 -0.00010 -0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00006 0.00009 -0.00009 -0.00020 -0.00018 -0.00016 -0.00046 -0.00010 -0.00048 -0.00012 -0.00045 -0.00009 0.00031 0.00005 -0.00025 -0.00030 -0.00060 -0.00025 -0.00027 -0.00023 -0.00010 -0.00056 -0.00043 0.00019 0.00026 0.00022 0.00029 -0.00022 -0.00014 -0.00024 -0.00016 -0.00005 0.00006 0.00005 -0.00005 -0.00041 0.00021 0.00001 0.00002 -0.00038 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00012 -0.00004 0.00008 0.00037 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00010 0.00005 0.00002 -0.00002 -0.00026 -0.00010 -0.00017 0.00020 -0.00013 -0.00005 0.00004 -0.00000 0.00001 -0.00002 -0.00011 -0.00002 -0.00012 0.00005 0.00007 -0.00012 0.00023 0.00003 0.00016 -0.00005 0.00003 0.00003 -0.00012 0.00002 0.00002 -0.00000 -0.00013 -0.00038 -0.00036 -0.00036 0.00008 0.00080 0.00004 0.00075 0.00011 0.00083 0.00075 0.00017 -0.00007 -0.00052 -0.00076 -0.00060 -0.00058 -0.00068 -0.00093 -0.00094 -0.00119 -0.00005 0.00033 -0.00003 0.00035 -0.00037 0.00088 -0.00034 0.00092 2.61692 2.66320 2.64509 2.86720 3.41261 2.03587 1.82518 1.85486 2.57254 1.82064 1.82021 1.82994 1.81972 1.87063 1.95518 1.95136 2.80547 3.14764 2.80509 1.83535 1.81999 1.81874 1.94610 1.93385 1.89960 1.93164 1.85115 1.89886 2.08168 2.06867 1.98966 1.95669 2.55167 2.07951 2.12756 1.90488 1.85151 1.85210 1.91058 2.20381 1.90693 1.97266 2.17438 1.86815 2.24050 1.99647 1.92137 2.29518 3.16004 2.96788 3.17982 2.94300 3.17218 3.17392 3.11075 3.19018 0.93292 -1.22822 2.99823 -1.52454 2.39703 2.66277 0.30116 0.58434 -1.77727 0.07548 -0.39960 2.09721 1.97081 -1.81556 0.90246 -1.12881 2.02008 -1.09520 -1.69756 1.47034 1.93694 -0.47826 -2.40514 1.46284 0.82712 -2.74441 -1.10979 1.60187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.001221 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.195221e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3848 1.4093 1.3997 1.5173 1.8061 1.0772 0.9658 0.9815 1.3615 0.9634 0.9632 0.9684 0.963 0.9899 1.0346 1.0327 1.4846 1.6656 1.4842 0.9712 0.9631 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.502 110.7999 108.8401 110.6802 106.0599 108.7958 119.2726 118.5407 114.0053 112.1202 146.1879 119.1547 121.903 109.1394 106.0836 106.1165 109.4696 126.2752 109.2605 113.0318 124.5797 107.0331 128.3777 114.3762 110.0844 131.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 9 1 10 1 9 1 10 -1 -1 -1 -1 -2 -2 -2 181.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0454 182.1889 168.6279 181.7518 181.8511 178.2331 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 53.474 -70.3512 171.8066 -87.3547 137.2937 152.5634 17.2119 33.474 -101.8775 4.2815 -22.9051 120.1651 112.9489 -103.9809 51.7414 -64.6427 115.7815 -62.6973 -97.2092 84.3121 110.9813 -27.4214 -137.8027 83.7947 47.4118 -157.2932 -63.5671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0194902133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5201,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8211,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2603,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8177;.853,-1.7472,-1.6285; 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0.000000 1.384841 0.000000 1.409270 2.309652 0.000000 1.399696 2.292068 2.310500 0.000000 1.517281 2.361566 2.339070 2.372722 0.000000 2.781568 3.092850 1.806094 3.251940 4.063379 0.000000 2.241513 2.940252 3.296913 2.593141 1.077225 4.959852 0.000000 6.367406 6.516958 7.476175 6.587141 5.145940 9.120880 4.256164 0.000000 4.379240 4.777923 4.350389 3.472759 5.715269 3.616997 6.060838 9.932725 0.000000 3.136900 1.997026 3.388189 3.865816 4.264648 3.096709 4.928353 8.250802 5.033456 0.000000 3.447034 4.004975 4.588880 3.399468 2.438419 6.187470 1.361531 3.287369 6.743613 5.970110 0.000000 3.714716 4.283503 4.910295 3.292929 3.031968 6.368890 2.014569 3.738700 6.386973 6.203073 0.962952 0.000000 3.381002 3.430324 2.677917 3.637591 4.793745 0.981540 5.614358 9.715839 3.215756 2.977180 6.771890 6.862359 0.000000 3.322885 3.490284 2.902977 3.168415 4.800395 1.611383 5.473248 9.564470 2.196362 3.326356 6.500700 6.450266 1.034625 0.000000 4.161233 4.484290 5.338771 4.247224 3.079449 6.938511 2.063541 2.350330 7.596835 6.369976 0.989893 1.591296 7.508050 7.283689 0.000000 3.412900 3.043836 2.967610 3.848585 4.820652 1.610150 5.628620 9.534322 3.792790 2.080135 6.778774 6.911677 1.032677 1.687929 7.413534 0.000000 3.537047 3.839484 3.563927 2.779127 4.944786 2.877777 5.355401 9.279783 0.963213 4.097670 6.133290 5.868884 2.509723 1.484611 6.952930 2.981398 0.000000 2.920575 3.396252 3.214134 1.918993 4.214794 3.063235 4.510792 8.384138 1.577412 4.116247 5.211430 4.914604 2.972576 2.067753 6.048476 3.379822 0.971224 0.000000 5.580894 5.641415 6.757959 5.800412 4.465720 8.340614 3.574338 0.963447 9.124864 7.349216 2.654832 3.113175 8.890075 8.728693 1.665618 8.671631 8.447272 7.570472 0.000000 5.925214 5.759906 7.145195 6.205660 4.935001 8.635030 4.129472 1.549001 9.458361 7.296432 3.349446 3.758128 9.122499 8.988947 2.386151 8.799131 8.742860 7.909300 0.963103 0.000000 3.700601 2.782275 3.635340 4.349807 4.944325 2.842008 5.686864 9.176417 4.884512 0.968375 6.780928 6.985491 2.504171 3.006643 7.243878 1.484192 4.006633 4.244136 8.281916 8.254091 0.000000 4.602415 3.564690 4.595479 5.204363 5.804989 3.729382 6.500742 9.775861 5.494690 1.582450 7.537944 7.726545 3.268259 3.736529 7.934185 2.240974 4.672131 4.986630 8.865731 8.748729 0.962440 0.000000 2.104122 3.123001 2.370671 2.930980 0.965837 4.176528 1.696113 5.491156 6.070649 4.885961 2.927702 3.568902 5.025959 5.111295 3.583046 5.184870 5.356668 4.666846 4.939838 5.503248 5.463372 6.360890 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.046,.0611,.4672;.2445,-1.0628,-.317;.9825,.1298,1.5181;.0897,1.224,-.3106;-1.3175,-.0355,1.1258;2.7453,.0304,1.1378;-2.1747,.3395,.5919;-6.2522,-.5553,-.2379;3.0884,2.6357,-1.3476;1.8133,-2.2022,-.7952;-3.2759,.827,-.0433;-3.1655,1.497,-.726;3.4258,-.0212,.4324;3.222,.7557,-.2198;-4.0437,.248,-.2779;3.2732,-.9227,-.0478;2.6815,1.7875,-1.1403;1.7209,1.9046,-1.0579;-5.3767,-.6916,-.6163;-5.4347,-1.4624,-1.1909;2.7691,-2.1868,-.64;3.2024,-2.8553,-1.18;-1.3245,.2272,2.0552; 1.4597201 0.3652423 0.3390086 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.00837635e+00 5.09012923e-01 -8.94089328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004010288 -0.004044047 -0.001810436 -0.006500573 -0.002963782 0.004910902 -0.003867135 0.002390773 -0.005809099 0.002328568 0.007292636 0.003970156 0.000632178 -0.002212635 -0.001342850 -0.000607106 0.000049310 -0.000818763 -0.002924733 -0.000181822 0.000461252 0.003654132 -0.001195997 -0.001004361 -0.000016443 0.003266744 0.000570700 0.003712190 -0.002721675 0.000550044 0.002409949 0.000255795 0.000148497 0.000691184 0.002309323 -0.000153159 0.000450696 -0.000566189 0.000072320 -0.001278738 -0.001581073 -0.001068319 -0.000371824 0.000765708 -0.000570335 0.000711114 0.001790482 -0.001400895 -0.001240589 -0.000578361 -0.000396053 0.004347289 -0.002054888 0.000583425 -0.001473931 0.001358709 -0.001249302 -0.000641210 -0.001738736 0.003400646 -0.000211484 0.000731529 -0.001044366 -0.002634011 -0.000464041 0.002005369 -0.001179810 0.000092238 -0.000005372 0.007292636 0.002375754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901998798531 -783.902001330608 -0.000002532078 -783.902001340893 -0.000000010284 -783.902001358330 -0.000000017438 -783.902001359231 -0.000000000901 -783.902001359233 -0.000000000003 -783.902001359 6 7.815332389945e+02 -3.165518955014e+03 9.407011808966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14642.800S Wed Jun 28 09:55:16 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 B F F F O H H H H H O H O H H H O H O H O H H 1.036889 -0.389296 -0.418392 -0.444808 -0.773420 0.370377 0.606720 0.316761 0.323151 0.323721 -0.665976 0.305993 -0.603779 0.491642 0.495785 0.526160 -0.585621 0.326226 -0.606028 0.310109 -0.583820 0.321393 0.316214 1.00000 -24.79727 -24.78917 -24.78556 -19.34145 -19.32431 -19.29447 -19.29234 -19.28822 -19.27938 -7.01502 -1.35143 -1.30903 -1.30289 -1.24762 -1.22117 -1.18337 -1.17894 -1.17855 -1.16358 -0.75132 -0.74712 -0.74503 -0.73417 -0.70899 -0.70719 -0.70544 -0.68934 -0.67863 -0.65157 -0.64854 -0.60363 -0.59136 -0.56971 -0.56054 -0.55816 -0.55376 -0.54419 -0.53789 -0.53569 -0.52681 -0.51502 -0.50674 -0.48969 -0.48746 -0.48601 -0.47104 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06044 -0.04946 -0.03760 -0.02143 -0.01832 -0.00407 -0.00114 0.00474 0.01366 0.01545 0.01694 0.02521 0.03538 0.03914 0.04987 0.05079 0.05880 0.06268 0.07029 0.07468 0.07974 0.08502 0.09241 0.09542 0.09997 0.10822 0.11797 0.12433 0.12680 0.12792 0.13939 0.15763 0.15922 0.16223 0.16954 0.17580 0.18406 0.19450 0.20544 0.20804 0.22095 0.22661 0.23812 0.24669 0.25944 0.27514 0.29893 0.33403 0.34560 0.34831 0.36072 0.36349 0.37053 0.37610 0.38203 0.39000 0.39711 0.40221 0.41793 0.42622 0.44026 0.44479 0.46135 0.46536 0.48509 0.49564 0.50918 0.51967 0.62847 0.76349 0.76940 0.78653 0.78920 0.81134 0.81581 0.83254 0.83529 0.84809 0.86307 0.86436 0.87245 0.88982 0.89061 0.90256 0.91212 0.92438 0.93504 0.95050 1.01514 1.06204 1.08452 1.11415 1.11689 1.12224 1.13364 1.14251 1.15378 1.18114 1.18981 1.20177 1.22905 1.23754 1.25630 1.26329 1.27198 1.28132 1.29053 1.29199 1.29461 1.31326 1.31367 1.32790 1.33559 1.34462 1.36403 1.38121 1.39494 1.40079 1.42835 1.44492 1.47430 1.48009 1.50554 1.54544 1.56367 1.58095 1.60428 1.65942 1.70571 1.72590 1.75612 1.77625 1.83186 1.84219 1.85980 1.86823 1.87325 1.88508 1.92250 1.93822 1.96480 1.98870 2.03689 2.05815 2.09201 2.10357 2.13655 2.13916 2.18416 2.20072 2.21194 2.24288 2.26589 2.32924 2.34052 2.34937 2.42686 2.45874 2.51223 2.51844 2.54939 2.58821 2.59265 2.67316 2.70858 2.92211 2.95423 2.98194 2.98567 2.99357 2.99435 3.02018 3.02686 3.07166 3.08722 3.09128 3.11768 3.13590 3.16545 3.18853 3.20285 3.30940 3.44605 3.54359 3.55807 3.56871 3.57615 3.60771 3.63076 3.64987 3.66155 3.66588 3.67522 3.67775 3.69390 3.69942 3.71865 3.73189 3.75164 3.75527 3.76195 3.76922 3.82837 3.84030 3.95133 4.10142 4.12016 4.23475 4.50568 4.51641 4.78694 4.79065 4.79593 4.82239 4.88520 4.94457 5.12751 5.14255 5.20764 5.21577 5.33255 5.47880 5.47993 5.49603 5.51785 5.54055 5.64513 5.73889 6.15903 6.16753 6.24022 6.25081 6.32578 6.35889 6.42204 6.46903 6.48405 14.39631 49.70098 49.70812 49.73440 49.73988 49.74719 49.77926 66.68107 66.69554 66.70452 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006725 -0.354758 -0.446390 -0.415093 -0.749161 0.332029 0.612725 0.313781 0.334263 0.336485 -0.726076 0.310665 -0.478991 0.472778 0.505516 0.487003 -0.620170 0.333352 -0.627391 0.316580 -0.636463 0.349272 0.343320 1.00000 -1.16727835e+00 -1.03175397e-02 -7.91285912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9669 -0.0262 -2.0112 3.5845 20.6907 -37.0286 -49.7331 4.9814 -2.3408 2.7684 42.7144 -15.0049 -27.7094 4.9814 -2.3408 2.7684 -256.1004 -2.0486 8.7551 39.1666 -47.9397 -59.5965 -7.1066 -1.6122 -40.4453 -4.9699 -473.0544 -324.2563 -250.2990 303.4940 97.9399 9.7208 13.4725 -11.7670 12.0931 -258.8277 -426.1252 -84.2092 70.5537 -55.7328 5.0284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020014 8.618E-9 1.134E-5 23.4348436,-4.8747996,-18.5600441,-17.8711445,-3.2388845,-3.3296859 C01 [X(B1F3H13O6)] 1.1892573 -0.2073884 0.7289964 -0.000002880 -0.000015357 0.000005782 0.000003061 0.000008584 -0.000005429 -0.000007832 0.000009399 0.000008641 0.000009585 0.000002590 0.000003175 -0.000024291 -0.000008558 -0.000024339 -0.000007618 -0.000015418 -0.000003382 0.000037371 0.000014586 0.000023314 -0.000008747 0.000012842 -0.000005555 0.000002198 0.000001646 0.000001238 0.000002652 -0.000001747 -0.000003609 -0.000007896 -0.000006686 -0.000002839 -0.000008046 0.000006416 -0.000002540 0.000017050 0.000006567 0.000000086 -0.000001865 -0.000006204 0.000000463 -0.000011889 0.000002465 -0.000003627 0.000001662 0.000008748 -0.000016774 -0.000006459 0.000007900 0.000005619 -0.000001728 -0.000002944 -0.000005194 0.000030664 -0.000032756 0.000011878 -0.000014096 0.000014179 -0.000002399 -0.000008532 -0.000000656 0.000011082 0.000001829 -0.000005038 0.000001693 0.000005810 -0.000000557 0.000002717 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0975,-.0337,-.435;-.5533,-.7632,.6503;-1.0844,.0757,-1.435;.3417,1.2332,-.0332;1.0639,-.7748,-1.0706;-2.7191,.7067,-.9973;2.0568,-.5964,-.693;5.6847,-2.6085,.2585;-1.8706,3.8294,.6186;-2.3355,-1.1074,1.483;3.328,-.3755,-.2581;3.5309,.447,.1996;-3.2838,1.0877,-.2907;-2.7556,1.8877,.0983;3.8863,-1.1019,.1168;-3.3763,.3534,.4296;-1.7945,2.8701,.6599;-.8673,2.6161,.522;4.8683,-2.3225,.6827;4.742,-2.881,1.4571;-3.2447,-.7997,1.3547;-3.8016,-1.1033,2.0785;1.0392,-.7899,-2.036; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF38 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0975,-.0337,-.435;-.5533,-.7632,.6503;-1.0844,.0757,-1.435;.3417,1.2332,-.0332;1.0639,-.7748,-1.0706;-2.7191,.7067,-.9973;2.0568,-.5964,-.693;5.6847,-2.6085,.2585;-1.8706,3.8294,.6186;-2.3355,-1.1074,1.483;3.328,-.3755,-.2581;3.5309,.447,.1996;-3.2838,1.0877,-.2907;-2.7556,1.8877,.0983;3.8863,-1.1019,.1168;-3.3763,.3534,.4296;-1.7945,2.8701,.6599;-.8673,2.6161,.522;4.8683,-2.3225,.6827;4.742,-2.881,1.4571;-3.2447,-.7997,1.3547;-3.8016,-1.1033,2.0785;1.0392,-.7899,-2.036; Optimization basicity/ CONF38 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF38/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3848 1.4093 1.3997 1.5173 1.8061 1.0772 0.9658 0.9815 1.3615 0.9634 0.9632 0.9684 0.963 0.9899 1.0346 1.0327 1.4846 1.6656 1.4842 0.9712 0.9631 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.502 110.7999 108.8401 110.6802 106.0599 108.7958 119.2726 118.5407 114.0053 112.1202 146.1879 119.1547 121.903 109.1394 106.0836 106.1165 109.4696 126.2752 109.2605 113.0318 124.5797 107.0331 128.3777 114.3762 110.0844 131.495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 10 1 9 1 10 1 -1 -1 -1 -1 -2 -2 -2 -2 181.06 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0454 182.1889 168.6279 181.7518 181.8511 178.2331 182.7913 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 53.474 -70.3512 171.8066 -87.3547 137.2937 152.5634 17.2119 33.474 -101.8775 4.2815 -22.9051 120.1651 112.9489 -103.9809 51.7414 -64.6427 115.7815 -62.6973 -97.2092 84.3121 110.9813 -27.4214 -137.8027 83.7947 47.4118 -157.2932 -63.5671 91.7279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00027 0.00045 0.00083 0.00105 0.00125 0.00166 0.00218 0.00260 0.00433 0.00508 0.00904 0.01183 0.01261 0.01496 0.01683 0.01965 0.02128 0.02286 0.02735 0.02772 0.02965 0.03075 0.03277 0.03319 0.03544 0.04070 0.04676 0.04705 0.05040 0.05274 0.06746 0.07456 0.08018 0.09005 0.09114 0.09732 0.09874 0.10381 0.10548 0.11146 0.12877 0.14943 0.19211 0.25261 0.28071 0.30008 0.30099 0.33336 0.36046 0.40255 0.40544 0.44909 0.45548 0.50166 0.51459 0.52643 0.53477 0.53757 0.53812 0.53966 0.54069 0.86670 Angle between quadratic step and forces= 79.15 degrees. 1 2 3 0.00167033 0.00000566 0.00000000 0.00000434 0.00000272 0.00000272 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61697 2.66313 2.64504 2.86725 3.41302 2.03566 1.82517 1.85484 2.57292 1.82065 1.82021 1.82996 1.81972 1.87063 1.95516 1.95148 2.80551 3.14756 2.80472 1.83535 1.82000 1.81875 1.94608 1.93382 1.89962 1.93173 1.85109 1.89885 2.08170 2.06893 1.98977 1.95687 2.55146 2.07964 2.12761 1.90484 1.85151 1.85208 1.91061 2.20392 1.90696 1.97278 2.17433 1.86808 2.24061 1.99624 1.92134 2.29502 3.16009 2.96785 3.17980 2.94311 3.17217 3.17390 3.11075 3.19031 0.93330 -1.22786 2.99859 -1.52463 2.39623 2.66273 0.30040 0.58423 -1.77810 0.07473 -0.39977 2.09728 1.97133 -1.81481 0.90306 -1.12823 2.02077 -1.09427 -1.69662 1.47152 1.93699 -0.47859 -2.40511 1.46249 0.82749 -2.74528 -1.10945 1.60095 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00007 0.00009 0.00014 -0.00016 -0.00144 0.00068 -0.00001 0.00005 -0.00129 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00006 -0.00038 -0.00018 -0.00001 0.00097 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00006 -0.00011 0.00016 -0.00006 0.00022 -0.00057 0.00008 0.00006 0.00056 -0.00072 -0.00034 0.00010 0.00009 0.00000 -0.00010 0.00016 0.00001 -0.00021 0.00001 0.00021 -0.00022 0.00090 0.00022 0.00221 -0.00032 0.00001 0.00019 -0.00062 -0.00010 0.00003 0.00022 -0.00075 -0.00073 -0.00061 -0.00057 0.00030 0.00079 0.00019 0.00068 0.00026 0.00075 0.00283 0.00019 -0.00154 -0.00032 -0.00205 -0.00199 -0.00192 0.00089 0.00162 -0.00085 -0.00011 0.00030 0.00040 0.00031 0.00041 -0.00249 0.00754 -0.00238 0.00765 -0.00007 0.00009 0.00014 -0.00016 -0.00144 0.00068 -0.00001 0.00005 -0.00129 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00006 -0.00038 -0.00018 -0.00001 0.00097 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00006 -0.00011 0.00016 -0.00006 0.00022 -0.00057 0.00008 0.00006 0.00056 -0.00072 -0.00034 0.00010 0.00009 0.00000 -0.00010 0.00016 0.00001 -0.00021 0.00001 0.00021 -0.00022 0.00088 0.00021 0.00220 -0.00032 0.00001 0.00019 -0.00062 -0.00010 0.00003 0.00022 -0.00075 -0.00073 -0.00061 -0.00057 0.00030 0.00079 0.00019 0.00068 0.00026 0.00075 0.00283 0.00019 -0.00154 -0.00032 -0.00205 -0.00199 -0.00192 0.00089 0.00162 -0.00085 -0.00011 0.00030 0.00040 0.00031 0.00041 -0.00249 0.00754 -0.00238 0.00765 2.61690 2.66322 2.64518 2.86708 3.41158 2.03634 1.82516 1.85489 2.57164 1.82063 1.82021 1.82992 1.81974 1.87066 1.95522 1.95109 2.80533 3.14755 2.80569 1.83536 1.81998 1.81871 1.94607 1.93379 1.89968 1.93162 1.85125 1.89878 2.08192 2.06835 1.98985 1.95692 2.55202 2.07892 2.12727 1.90494 1.85160 1.85209 1.91050 2.20408 1.90697 1.97257 2.17433 1.86829 2.24039 1.99712 1.92154 2.29722 3.15977 2.96786 3.17998 2.94249 3.17207 3.17393 3.11098 3.18956 0.93256 -1.22847 2.99802 -1.52433 2.39702 2.66292 0.30108 0.58449 -1.77735 0.07756 -0.39958 2.09574 1.97101 -1.81686 0.90107 -1.13015 2.02166 -1.09265 -1.69747 1.47141 1.93729 -0.47820 -2.40480 1.46290 0.82500 -2.73774 -1.11184 1.60861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.005950 0.001672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.187337e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4024801900 23 23 23 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) -0.0199464259 0.000000 1.384841 0.000000 1.409270 2.309652 0.000000 1.399696 2.292068 2.310500 0.000000 1.517281 2.361566 2.339070 2.372722 0.000000 2.781568 3.092850 1.806094 3.251940 4.063379 0.000000 2.241513 2.940252 3.296913 2.593141 1.077225 4.959852 0.000000 6.367406 6.516958 7.476175 6.587141 5.145940 9.120880 4.256164 0.000000 4.379240 4.777923 4.350389 3.472759 5.715269 3.616997 6.060838 9.932725 0.000000 3.136900 1.997026 3.388189 3.865816 4.264648 3.096709 4.928353 8.250802 5.033456 0.000000 3.447034 4.004975 4.588880 3.399468 2.438419 6.187470 1.361531 3.287369 6.743613 5.970110 0.000000 3.714716 4.283503 4.910295 3.292929 3.031968 6.368890 2.014569 3.738700 6.386973 6.203073 0.962952 0.000000 3.381002 3.430324 2.677917 3.637591 4.793745 0.981540 5.614358 9.715839 3.215756 2.977180 6.771890 6.862359 0.000000 3.322885 3.490284 2.902977 3.168415 4.800395 1.611383 5.473248 9.564470 2.196362 3.326356 6.500700 6.450266 1.034625 0.000000 4.161233 4.484290 5.338771 4.247224 3.079449 6.938511 2.063541 2.350330 7.596835 6.369976 0.989893 1.591296 7.508050 7.283689 0.000000 3.412900 3.043836 2.967610 3.848585 4.820652 1.610150 5.628620 9.534322 3.792790 2.080135 6.778774 6.911677 1.032677 1.687929 7.413534 0.000000 3.537047 3.839484 3.563927 2.779127 4.944786 2.877777 5.355401 9.279783 0.963213 4.097670 6.133290 5.868884 2.509723 1.484611 6.952930 2.981398 0.000000 2.920575 3.396252 3.214134 1.918993 4.214794 3.063235 4.510792 8.384138 1.577412 4.116247 5.211430 4.914604 2.972576 2.067753 6.048476 3.379822 0.971224 0.000000 5.580894 5.641415 6.757959 5.800412 4.465720 8.340614 3.574338 0.963447 9.124864 7.349216 2.654832 3.113175 8.890075 8.728693 1.665618 8.671631 8.447272 7.570472 0.000000 5.925214 5.759906 7.145195 6.205660 4.935001 8.635030 4.129472 1.549001 9.458361 7.296432 3.349446 3.758128 9.122499 8.988947 2.386151 8.799131 8.742860 7.909300 0.963103 0.000000 3.700601 2.782275 3.635340 4.349807 4.944325 2.842008 5.686864 9.176417 4.884512 0.968375 6.780928 6.985491 2.504171 3.006643 7.243878 1.484192 4.006633 4.244136 8.281916 8.254091 0.000000 4.602415 3.564690 4.595479 5.204363 5.804989 3.729382 6.500742 9.775861 5.494690 1.582450 7.537944 7.726545 3.268259 3.736529 7.934185 2.240974 4.672131 4.986630 8.865731 8.748729 0.962440 0.000000 2.104122 3.123001 2.370671 2.930980 0.965837 4.176528 1.696113 5.491156 6.070649 4.885961 2.927702 3.568902 5.025959 5.111295 3.583046 5.184870 5.356668 4.666846 4.939838 5.503248 5.463372 6.360890 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.046,.0611,.4672;.2445,-1.0628,-.317;.9825,.1298,1.5181;.0897,1.224,-.3106;-1.3175,-.0355,1.1258;2.7453,.0304,1.1378;-2.1747,.3395,.5919;-6.2522,-.5553,-.2379;3.0884,2.6357,-1.3476;1.8133,-2.2022,-.7952;-3.2759,.827,-.0433;-3.1655,1.497,-.726;3.4258,-.0212,.4324;3.222,.7557,-.2198;-4.0437,.248,-.2779;3.2732,-.9227,-.0478;2.6815,1.7875,-1.1403;1.7209,1.9046,-1.0579;-5.3767,-.6916,-.6163;-5.4347,-1.4624,-1.1909;2.7691,-2.1868,-.64;3.2024,-2.8553,-1.18;-1.3245,.2272,2.0552; 1.4597201 0.3652423 0.3390086 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= 298 RedAO= T EigKep= 1.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902001359251 -783.902001359 1 7.815332398480e+02 -3.165518960460e+03 9.407011854890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.74D+01 1.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.75D+00 2.12D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.90D-02 1.20D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.81D-05 8.41D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-08 2.50D-05. 49 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.16D-11 6.96D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.05D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.964 0.202 61.903 0.873 -0.203 56.191 74.993 0.151 73.105 1.051 0.446 69.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2697.500S Wed Jun 28 10:01:11 2023 -24.79728 -24.78917 -24.78556 -19.34145 -19.32431 -19.29447 -19.29234 -19.28822 -19.27938 -7.01502 -1.35143 -1.30903 -1.30289 -1.24762 -1.22117 -1.18337 -1.17894 -1.17855 -1.16358 -0.75132 -0.74712 -0.74503 -0.73417 -0.70899 -0.70719 -0.70544 -0.68934 -0.67863 -0.65157 -0.64854 -0.60363 -0.59136 -0.56971 -0.56054 -0.55817 -0.55376 -0.54419 -0.53789 -0.53569 -0.52681 -0.51502 -0.50674 -0.48969 -0.48746 -0.48601 -0.47104 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06044 -0.04946 -0.03760 -0.02143 -0.01832 -0.00407 -0.00114 0.00474 0.01366 0.01545 0.01694 0.02521 0.03538 0.03914 0.04987 0.05079 0.05880 0.06268 0.07029 0.07468 0.07974 0.08502 0.09241 0.09542 0.09997 0.10822 0.11797 0.12433 0.12680 0.12792 0.13939 0.15763 0.15922 0.16223 0.16954 0.17580 0.18406 0.19450 0.20544 0.20804 0.22095 0.22661 0.23812 0.24669 0.25944 0.27514 0.29893 0.33403 0.34560 0.34831 0.36072 0.36349 0.37053 0.37610 0.38203 0.39000 0.39711 0.40221 0.41793 0.42622 0.44026 0.44479 0.46135 0.46536 0.48509 0.49564 0.50918 0.51967 0.62847 0.76349 0.76940 0.78653 0.78920 0.81134 0.81581 0.83254 0.83529 0.84809 0.86307 0.86436 0.87245 0.88982 0.89061 0.90256 0.91212 0.92438 0.93504 0.95050 1.01514 1.06204 1.08452 1.11415 1.11689 1.12224 1.13364 1.14251 1.15378 1.18114 1.18981 1.20177 1.22905 1.23754 1.25630 1.26329 1.27198 1.28132 1.29053 1.29199 1.29461 1.31326 1.31367 1.32790 1.33559 1.34462 1.36403 1.38121 1.39494 1.40079 1.42835 1.44492 1.47430 1.48009 1.50554 1.54544 1.56367 1.58095 1.60428 1.65942 1.70571 1.72590 1.75612 1.77625 1.83186 1.84219 1.85980 1.86823 1.87325 1.88508 1.92250 1.93822 1.96480 1.98870 2.03689 2.05815 2.09201 2.10357 2.13655 2.13916 2.18416 2.20072 2.21194 2.24288 2.26589 2.32924 2.34052 2.34937 2.42686 2.45874 2.51223 2.51844 2.54939 2.58821 2.59265 2.67316 2.70858 2.92211 2.95423 2.98194 2.98567 2.99357 2.99435 3.02018 3.02686 3.07166 3.08722 3.09128 3.11768 3.13590 3.16545 3.18853 3.20285 3.30940 3.44605 3.54359 3.55807 3.56871 3.57615 3.60771 3.63076 3.64987 3.66155 3.66588 3.67522 3.67775 3.69390 3.69942 3.71865 3.73189 3.75164 3.75527 3.76195 3.76922 3.82837 3.84030 3.95133 4.10142 4.12016 4.23475 4.50568 4.51641 4.78694 4.79065 4.79593 4.82239 4.88520 4.94457 5.12751 5.14255 5.20764 5.21577 5.33255 5.47880 5.47993 5.49603 5.51785 5.54055 5.64513 5.73889 6.15903 6.16753 6.24022 6.25081 6.32578 6.35889 6.42204 6.46903 6.48405 14.39631 49.70098 49.70812 49.73440 49.73988 49.74719 49.77926 66.68107 66.69554 66.70452 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006725 -0.354758 -0.446390 -0.415093 -0.749161 0.332029 0.612725 0.313781 0.334263 0.336485 -0.726076 0.310665 -0.478991 0.472778 0.505516 0.487003 -0.620170 0.333352 -0.627391 0.316580 -0.636463 0.349272 0.343320 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.006725 -0.354758 -0.446390 -0.415093 0.206884 0.090105 0.812818 0.047445 0.002969 0.049293 1.00000 -1.16727842e+00 -1.03176323e-02 -7.91286017e-01 6.99644469e+01 2.01735177e-01 6.19033267e+01 8.72943997e-01 -2.03359558e-01 5.61912643e+01 -2.5919 -2.1920 -0.0014 -0.0013 -0.0012 0.8933 9.4843 18.3611 33.2085 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 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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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4024801900 23 23 23 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) -0.0199464259 0.000000 1.384841 0.000000 1.409270 2.309652 0.000000 1.399696 2.292068 2.310500 0.000000 1.517281 2.361566 2.339070 2.372722 0.000000 2.781568 3.092850 1.806094 3.251940 4.063379 0.000000 2.241513 2.940252 3.296913 2.593141 1.077225 4.959852 0.000000 6.367406 6.516958 7.476175 6.587141 5.145940 9.120880 4.256164 0.000000 4.379240 4.777923 4.350389 3.472759 5.715269 3.616997 6.060838 9.932725 0.000000 3.136900 1.997026 3.388189 3.865816 4.264648 3.096709 4.928353 8.250802 5.033456 0.000000 3.447034 4.004975 4.588880 3.399468 2.438419 6.187470 1.361531 3.287369 6.743613 5.970110 0.000000 3.714716 4.283503 4.910295 3.292929 3.031968 6.368890 2.014569 3.738700 6.386973 6.203073 0.962952 0.000000 3.381002 3.430324 2.677917 3.637591 4.793745 0.981540 5.614358 9.715839 3.215756 2.977180 6.771890 6.862359 0.000000 3.322885 3.490284 2.902977 3.168415 4.800395 1.611383 5.473248 9.564470 2.196362 3.326356 6.500700 6.450266 1.034625 0.000000 4.161233 4.484290 5.338771 4.247224 3.079449 6.938511 2.063541 2.350330 7.596835 6.369976 0.989893 1.591296 7.508050 7.283689 0.000000 3.412900 3.043836 2.967610 3.848585 4.820652 1.610150 5.628620 9.534322 3.792790 2.080135 6.778774 6.911677 1.032677 1.687929 7.413534 0.000000 3.537047 3.839484 3.563927 2.779127 4.944786 2.877777 5.355401 9.279783 0.963213 4.097670 6.133290 5.868884 2.509723 1.484611 6.952930 2.981398 0.000000 2.920575 3.396252 3.214134 1.918993 4.214794 3.063235 4.510792 8.384138 1.577412 4.116247 5.211430 4.914604 2.972576 2.067753 6.048476 3.379822 0.971224 0.000000 5.580894 5.641415 6.757959 5.800412 4.465720 8.340614 3.574338 0.963447 9.124864 7.349216 2.654832 3.113175 8.890075 8.728693 1.665618 8.671631 8.447272 7.570472 0.000000 5.925214 5.759906 7.145195 6.205660 4.935001 8.635030 4.129472 1.549001 9.458361 7.296432 3.349446 3.758128 9.122499 8.988947 2.386151 8.799131 8.742860 7.909300 0.963103 0.000000 3.700601 2.782275 3.635340 4.349807 4.944325 2.842008 5.686864 9.176417 4.884512 0.968375 6.780928 6.985491 2.504171 3.006643 7.243878 1.484192 4.006633 4.244136 8.281916 8.254091 0.000000 4.602415 3.564690 4.595479 5.204363 5.804989 3.729382 6.500742 9.775861 5.494690 1.582450 7.537944 7.726545 3.268259 3.736529 7.934185 2.240974 4.672131 4.986630 8.865731 8.748729 0.962440 0.000000 2.104122 3.123001 2.370671 2.930980 0.965837 4.176528 1.696113 5.491156 6.070649 4.885961 2.927702 3.568902 5.025959 5.111295 3.583046 5.184870 5.356668 4.666846 4.939838 5.503248 5.463372 6.360890 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.046,.0611,.4672;.2445,-1.0628,-.317;.9825,.1298,1.5181;.0897,1.224,-.3106;-1.3175,-.0355,1.1258;2.7453,.0304,1.1378;-2.1747,.3395,.5919;-6.2522,-.5553,-.2379;3.0884,2.6357,-1.3476;1.8133,-2.2022,-.7952;-3.2759,.827,-.0433;-3.1655,1.497,-.726;3.4258,-.0212,.4324;3.222,.7557,-.2198;-4.0437,.248,-.2779;3.2732,-.9227,-.0478;2.6815,1.7875,-1.1403;1.7209,1.9046,-1.0579;-5.3767,-.6916,-.6163;-5.4347,-1.4624,-1.1909;2.7691,-2.1868,-.64;3.2024,-2.8553,-1.18;-1.3245,.2272,2.0552; 1.4597201 0.3652423 0.3390086 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= 298 RedAO= T EigKep= 1.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902001359257 -783.902001359 1 7.815332389981e+02 -3.165518959567e+03 9.407011854453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT34.500S Wed Jun 28 10:01:15 2023 -24.79727 -24.78917 -24.78556 -19.34145 -19.32431 -19.29447 -19.29234 -19.28822 -19.27938 -7.01502 -1.35143 -1.30903 -1.30289 -1.24762 -1.22117 -1.18337 -1.17894 -1.17855 -1.16358 -0.75132 -0.74712 -0.74503 -0.73417 -0.70899 -0.70719 -0.70544 -0.68934 -0.67863 -0.65157 -0.64854 -0.60363 -0.59136 -0.56971 -0.56054 -0.55816 -0.55376 -0.54419 -0.53789 -0.53569 -0.52681 -0.51502 -0.50674 -0.48969 -0.48746 -0.48601 -0.47104 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06044 -0.04946 -0.03760 -0.02143 -0.01832 -0.00407 -0.00114 0.00474 0.01366 0.01545 0.01694 0.02521 0.03538 0.03914 0.04987 0.05079 0.05880 0.06268 0.07029 0.07468 0.07974 0.08502 0.09241 0.09542 0.09997 0.10822 0.11797 0.12433 0.12680 0.12792 0.13939 0.15763 0.15922 0.16223 0.16954 0.17580 0.18406 0.19450 0.20544 0.20804 0.22095 0.22661 0.23812 0.24669 0.25944 0.27514 0.29893 0.33403 0.34560 0.34831 0.36072 0.36349 0.37053 0.37610 0.38203 0.39000 0.39711 0.40221 0.41793 0.42621 0.44026 0.44479 0.46135 0.46536 0.48509 0.49564 0.50918 0.51967 0.62847 0.76349 0.76940 0.78653 0.78920 0.81134 0.81581 0.83254 0.83529 0.84809 0.86307 0.86436 0.87245 0.88982 0.89061 0.90256 0.91212 0.92438 0.93504 0.95050 1.01514 1.06204 1.08452 1.11415 1.11689 1.12224 1.13364 1.14251 1.15378 1.18114 1.18981 1.20177 1.22905 1.23754 1.25630 1.26329 1.27198 1.28132 1.29053 1.29199 1.29461 1.31326 1.31367 1.32790 1.33559 1.34462 1.36403 1.38121 1.39494 1.40079 1.42835 1.44492 1.47430 1.48009 1.50554 1.54544 1.56367 1.58095 1.60428 1.65942 1.70571 1.72590 1.75612 1.77625 1.83186 1.84219 1.85980 1.86823 1.87325 1.88508 1.92250 1.93822 1.96480 1.98870 2.03689 2.05815 2.09201 2.10357 2.13655 2.13916 2.18416 2.20072 2.21194 2.24288 2.26589 2.32924 2.34052 2.34937 2.42686 2.45874 2.51223 2.51844 2.54939 2.58821 2.59265 2.67316 2.70858 2.92211 2.95423 2.98194 2.98567 2.99357 2.99435 3.02018 3.02686 3.07166 3.08722 3.09128 3.11768 3.13590 3.16545 3.18853 3.20285 3.30940 3.44605 3.54359 3.55807 3.56871 3.57615 3.60771 3.63076 3.64987 3.66155 3.66588 3.67522 3.67775 3.69390 3.69942 3.71865 3.73189 3.75164 3.75527 3.76195 3.76922 3.82837 3.84030 3.95133 4.10142 4.12016 4.23475 4.50568 4.51641 4.78694 4.79065 4.79593 4.82239 4.88520 4.94457 5.12751 5.14255 5.20764 5.21577 5.33255 5.47880 5.47993 5.49603 5.51785 5.54055 5.64513 5.73889 6.15903 6.16753 6.24022 6.25081 6.32578 6.35889 6.42204 6.46903 6.48405 14.39631 49.70098 49.70812 49.73440 49.73988 49.74719 49.77926 66.68107 66.69554 66.70452 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006724 -0.354758 -0.446389 -0.415092 -0.749161 0.332029 0.612725 0.313781 0.334263 0.336485 -0.726076 0.310665 -0.478992 0.472778 0.505516 0.487003 -0.620170 0.333352 -0.627391 0.316580 -0.636463 0.349272 0.343320 1.00000 -2.9669 -0.0262 -2.0112 3.5845 20.6907 -37.0286 -49.7331 4.9814 -2.3409 2.7684 42.7144 -15.0049 -27.7094 4.9814 -2.3409 2.7684 -256.1005 -2.0486 8.7551 39.1666 -47.9397 -59.5965 -7.1066 -1.6122 -40.4453 -4.9699 -473.0543 -324.2563 -250.2990 303.4940 97.9399 9.7208 13.4725 -11.7670 12.0931 -258.8277 -426.1252 -84.2092 70.5537 -55.7328 5.0284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=2.086e-09 Dipole=1.1892574,-0.2073884,0.7289965 Quadrupole=23.4348429,-4.8748001,-18.5600429,-17.8711451,-3.2388854,-3.3296857 PG=C01 [X(B1F3H13O6)] 0 -0.0974786575 -0.0336723688 -0.4349802998 0 -0.5532768715 -0.763176626 0.6503100937 0 -1.0843787422 0.0757368376 -1.4350304344 0 0.3417149672 1.2331553299 -0.0332274795 0 1.0638722958 -0.7748437835 -1.070645314 0 -2.719089646 0.7066632593 -0.9972775289 0 2.0568412974 -0.5964299225 -0.6930290278 0 5.684685816 -2.6084568333 0.2585066892 0 -1.8706343687 3.829438019 0.6186037011 0 -2.3354949054 -1.1074094516 1.4829646911 0 3.3279986251 -0.3755423293 -0.2581325257 0 3.530932442 0.4469903156 0.1996166686 0 -3.2838380958 1.0876925303 -0.290668591 0 -2.7555548203 1.8877361874 0.098300307 0 3.8862642639 -1.1019160756 0.1168450797 0 -3.3762847096 0.353442814 0.4295762414 0 -1.7945129734 2.870125155 0.6598867369 0 -0.8672902218 2.6160942761 0.5220375961 0 4.8682558538 -2.3225041657 0.6826558576 0 4.7420484996 -2.881001198 1.4570719646 0 -3.244666101 -0.7996735234 1.3546852144 0 -3.8015878713 -1.1032735691 2.0785336216 0 1.0391718633 -0.7899374565 -2.0360486502 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0975,-.0337,-.435;-.5533,-.7632,.6503;-1.0844,.0757,-1.435;.3417,1.2332,-.0332;1.0639,-.7748,-1.0706;-2.7191,.7067,-.9973;2.0568,-.5964,-.693;5.6847,-2.6085,.2585;-1.8706,3.8294,.6186;-2.3355,-1.1074,1.483;3.328,-.3755,-.2581;3.5309,.447,.1996;-3.2838,1.0877,-.2907;-2.7556,1.8877,.0983;3.8863,-1.1019,.1168;-3.3763,.3534,.4296;-1.7945,2.8701,.6599;-.8673,2.6161,.522;4.8683,-2.3225,.6827;4.742,-2.881,1.4571;-3.2447,-.7997,1.3547;-3.8016,-1.1033,2.0785;1.0392,-.7899,-2.036; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF38 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4024801900 23 23 23 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) -0.0199464259 0.000000 1.384841 0.000000 1.409270 2.309652 0.000000 1.399696 2.292068 2.310500 0.000000 1.517281 2.361566 2.339070 2.372722 0.000000 2.781568 3.092850 1.806094 3.251940 4.063379 0.000000 2.241513 2.940252 3.296913 2.593141 1.077225 4.959852 0.000000 6.367406 6.516958 7.476175 6.587141 5.145940 9.120880 4.256164 0.000000 4.379240 4.777923 4.350389 3.472759 5.715269 3.616997 6.060838 9.932725 0.000000 3.136900 1.997026 3.388189 3.865816 4.264648 3.096709 4.928353 8.250802 5.033456 0.000000 3.447034 4.004975 4.588880 3.399468 2.438419 6.187470 1.361531 3.287369 6.743613 5.970110 0.000000 3.714716 4.283503 4.910295 3.292929 3.031968 6.368890 2.014569 3.738700 6.386973 6.203073 0.962952 0.000000 3.381002 3.430324 2.677917 3.637591 4.793745 0.981540 5.614358 9.715839 3.215756 2.977180 6.771890 6.862359 0.000000 3.322885 3.490284 2.902977 3.168415 4.800395 1.611383 5.473248 9.564470 2.196362 3.326356 6.500700 6.450266 1.034625 0.000000 4.161233 4.484290 5.338771 4.247224 3.079449 6.938511 2.063541 2.350330 7.596835 6.369976 0.989893 1.591296 7.508050 7.283689 0.000000 3.412900 3.043836 2.967610 3.848585 4.820652 1.610150 5.628620 9.534322 3.792790 2.080135 6.778774 6.911677 1.032677 1.687929 7.413534 0.000000 3.537047 3.839484 3.563927 2.779127 4.944786 2.877777 5.355401 9.279783 0.963213 4.097670 6.133290 5.868884 2.509723 1.484611 6.952930 2.981398 0.000000 2.920575 3.396252 3.214134 1.918993 4.214794 3.063235 4.510792 8.384138 1.577412 4.116247 5.211430 4.914604 2.972576 2.067753 6.048476 3.379822 0.971224 0.000000 5.580894 5.641415 6.757959 5.800412 4.465720 8.340614 3.574338 0.963447 9.124864 7.349216 2.654832 3.113175 8.890075 8.728693 1.665618 8.671631 8.447272 7.570472 0.000000 5.925214 5.759906 7.145195 6.205660 4.935001 8.635030 4.129472 1.549001 9.458361 7.296432 3.349446 3.758128 9.122499 8.988947 2.386151 8.799131 8.742860 7.909300 0.963103 0.000000 3.700601 2.782275 3.635340 4.349807 4.944325 2.842008 5.686864 9.176417 4.884512 0.968375 6.780928 6.985491 2.504171 3.006643 7.243878 1.484192 4.006633 4.244136 8.281916 8.254091 0.000000 4.602415 3.564690 4.595479 5.204363 5.804989 3.729382 6.500742 9.775861 5.494690 1.582450 7.537944 7.726545 3.268259 3.736529 7.934185 2.240974 4.672131 4.986630 8.865731 8.748729 0.962440 0.000000 2.104122 3.123001 2.370671 2.930980 0.965837 4.176528 1.696113 5.491156 6.070649 4.885961 2.927702 3.568902 5.025959 5.111295 3.583046 5.184870 5.356668 4.666846 4.939838 5.503248 5.463372 6.360890 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.046,.0611,.4672;.2445,-1.0628,-.317;.9825,.1298,1.5181;.0897,1.224,-.3106;-1.3175,-.0355,1.1258;2.7453,.0304,1.1378;-2.1747,.3395,.5919;-6.2522,-.5553,-.2379;3.0884,2.6357,-1.3476;1.8133,-2.2022,-.7952;-3.2759,.827,-.0433;-3.1655,1.497,-.726;3.4258,-.0212,.4324;3.222,.7557,-.2198;-4.0437,.248,-.2779;3.2732,-.9227,-.0478;2.6815,1.7875,-1.1403;1.7209,1.9046,-1.0579;-5.3767,-.6916,-.6163;-5.4347,-1.4624,-1.1909;2.7691,-2.1868,-.64;3.2024,-2.8553,-1.18;-1.3245,.2272,2.0552; 1.4597201 0.3652423 0.3390086 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= 298 RedAO= T EigKep= 1.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902001359257 -783.902001359 1 7.815332389981e+02 -3.165518959567e+03 9.407011854453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT873.300S Wed Jun 28 10:03:20 2023 -24.79727 -24.78917 -24.78556 -19.34145 -19.32431 -19.29447 -19.29234 -19.28822 -19.27938 -7.01502 -1.35143 -1.30903 -1.30289 -1.24762 -1.22117 -1.18337 -1.17894 -1.17855 -1.16358 -0.75132 -0.74712 -0.74503 -0.73417 -0.70899 -0.70719 -0.70544 -0.68934 -0.67863 -0.65157 -0.64854 -0.60363 -0.59136 -0.56971 -0.56054 -0.55816 -0.55376 -0.54419 -0.53789 -0.53569 -0.52681 -0.51502 -0.50674 -0.48969 -0.48746 -0.48601 -0.47104 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06044 -0.04946 -0.03760 -0.02143 -0.01832 -0.00407 -0.00114 0.00474 0.01366 0.01545 0.01694 0.02521 0.03538 0.03914 0.04987 0.05079 0.05880 0.06268 0.07029 0.07468 0.07974 0.08502 0.09241 0.09542 0.09997 0.10822 0.11797 0.12433 0.12680 0.12792 0.13939 0.15763 0.15922 0.16223 0.16954 0.17580 0.18406 0.19450 0.20544 0.20804 0.22095 0.22661 0.23812 0.24669 0.25944 0.27514 0.29893 0.33403 0.34560 0.34831 0.36072 0.36349 0.37053 0.37610 0.38203 0.39000 0.39711 0.40221 0.41793 0.42621 0.44026 0.44479 0.46135 0.46536 0.48509 0.49564 0.50918 0.51967 0.62847 0.76349 0.76940 0.78653 0.78920 0.81134 0.81581 0.83254 0.83529 0.84809 0.86307 0.86436 0.87245 0.88982 0.89061 0.90256 0.91212 0.92438 0.93504 0.95050 1.01514 1.06204 1.08452 1.11415 1.11689 1.12224 1.13364 1.14251 1.15378 1.18114 1.18981 1.20177 1.22905 1.23754 1.25630 1.26329 1.27198 1.28132 1.29053 1.29199 1.29461 1.31326 1.31367 1.32790 1.33559 1.34462 1.36403 1.38121 1.39494 1.40079 1.42835 1.44492 1.47430 1.48009 1.50554 1.54544 1.56367 1.58095 1.60428 1.65942 1.70571 1.72590 1.75612 1.77625 1.83186 1.84219 1.85980 1.86823 1.87325 1.88508 1.92250 1.93822 1.96480 1.98870 2.03689 2.05815 2.09201 2.10357 2.13655 2.13916 2.18416 2.20072 2.21194 2.24288 2.26589 2.32924 2.34052 2.34937 2.42686 2.45874 2.51223 2.51844 2.54939 2.58821 2.59265 2.67316 2.70858 2.92211 2.95423 2.98194 2.98567 2.99357 2.99435 3.02018 3.02686 3.07166 3.08722 3.09128 3.11768 3.13590 3.16545 3.18853 3.20285 3.30940 3.44605 3.54359 3.55807 3.56871 3.57615 3.60771 3.63076 3.64987 3.66155 3.66588 3.67522 3.67775 3.69390 3.69942 3.71865 3.73189 3.75164 3.75527 3.76195 3.76922 3.82837 3.84030 3.95133 4.10142 4.12016 4.23475 4.50568 4.51641 4.78694 4.79065 4.79593 4.82239 4.88520 4.94457 5.12751 5.14255 5.20764 5.21577 5.33255 5.47880 5.47993 5.49603 5.51785 5.54055 5.64513 5.73889 6.15903 6.16753 6.24022 6.25081 6.32578 6.35889 6.42204 6.46903 6.48405 14.39631 49.70098 49.70812 49.73440 49.73988 49.74719 49.77926 66.68107 66.69554 66.70452 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006724 -0.354758 -0.446389 -0.415092 -0.749161 0.332029 0.612725 0.313781 0.334263 0.336485 -0.726076 0.310665 -0.478992 0.472778 0.505516 0.487003 -0.620170 0.333352 -0.627391 0.316580 -0.636463 0.349272 0.343320 1.00000 -2.9669 -0.0262 -2.0112 3.5845 20.6907 -37.0286 -49.7331 4.9814 -2.3409 2.7684 42.7144 -15.0049 -27.7094 4.9814 -2.3409 2.7684 -256.1005 -2.0486 8.7551 39.1666 -47.9397 -59.5965 -7.1066 -1.6122 -40.4453 -4.9699 -473.0543 -324.2563 -250.2990 303.4940 97.9399 9.7208 13.4725 -11.7670 12.0931 -258.8277 -426.1252 -84.2092 70.5537 -55.7328 5.0284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=2.086e-09 Dipole=1.1892574,-0.2073884,0.7289965 Quadrupole=23.4348429,-4.8748001,-18.5600429,-17.8711451,-3.2388854,-3.3296857 PG=C01 [X(B1F3H13O6)] 0 -0.0974786575 -0.0336723688 -0.4349802998 0 -0.5532768715 -0.763176626 0.6503100937 0 -1.0843787422 0.0757368376 -1.4350304344 0 0.3417149672 1.2331553299 -0.0332274795 0 1.0638722958 -0.7748437835 -1.070645314 0 -2.719089646 0.7066632593 -0.9972775289 0 2.0568412974 -0.5964299225 -0.6930290278 0 5.684685816 -2.6084568333 0.2585066892 0 -1.8706343687 3.829438019 0.6186037011 0 -2.3354949054 -1.1074094516 1.4829646911 0 3.3279986251 -0.3755423293 -0.2581325257 0 3.530932442 0.4469903156 0.1996166686 0 -3.2838380958 1.0876925303 -0.290668591 0 -2.7555548203 1.8877361874 0.098300307 0 3.8862642639 -1.1019160756 0.1168450797 0 -3.3762847096 0.353442814 0.4295762414 0 -1.7945129734 2.870125155 0.6598867369 0 -0.8672902218 2.6160942761 0.5220375961 0 4.8682558538 -2.3225041657 0.6826558576 0 4.7420484996 -2.881001198 1.4570719646 0 -3.244666101 -0.7996735234 1.3546852144 0 -3.8015878713 -1.1032735691 2.0785336216 0 1.0391718633 -0.7899374565 -2.0360486502 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0975,-.0337,-.435;-.5533,-.7632,.6503;-1.0844,.0757,-1.435;.3417,1.2332,-.0332;1.0639,-.7748,-1.0706;-2.7191,.7067,-.9973;2.0568,-.5964,-.693;5.6847,-2.6085,.2585;-1.8706,3.8294,.6186;-2.3355,-1.1074,1.483;3.328,-.3755,-.2581;3.5309,.447,.1996;-3.2838,1.0877,-.2907;-2.7556,1.8877,.0983;3.8863,-1.1019,.1168;-3.3763,.3534,.4296;-1.7945,2.8701,.6599;-.8673,2.6161,.522;4.8683,-2.3225,.6827;4.742,-2.881,1.4571;-3.2447,-.7997,1.3547;-3.8016,-1.1033,2.0785;1.0392,-.7899,-2.036; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF38 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 659.4024801900 23 23 23 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) -0.0199464259 0.000000 1.384841 0.000000 1.409270 2.309652 0.000000 1.399696 2.292068 2.310500 0.000000 1.517281 2.361566 2.339070 2.372722 0.000000 2.781568 3.092850 1.806094 3.251940 4.063379 0.000000 2.241513 2.940252 3.296913 2.593141 1.077225 4.959852 0.000000 6.367406 6.516958 7.476175 6.587141 5.145940 9.120880 4.256164 0.000000 4.379240 4.777923 4.350389 3.472759 5.715269 3.616997 6.060838 9.932725 0.000000 3.136900 1.997026 3.388189 3.865816 4.264648 3.096709 4.928353 8.250802 5.033456 0.000000 3.447034 4.004975 4.588880 3.399468 2.438419 6.187470 1.361531 3.287369 6.743613 5.970110 0.000000 3.714716 4.283503 4.910295 3.292929 3.031968 6.368890 2.014569 3.738700 6.386973 6.203073 0.962952 0.000000 3.381002 3.430324 2.677917 3.637591 4.793745 0.981540 5.614358 9.715839 3.215756 2.977180 6.771890 6.862359 0.000000 3.322885 3.490284 2.902977 3.168415 4.800395 1.611383 5.473248 9.564470 2.196362 3.326356 6.500700 6.450266 1.034625 0.000000 4.161233 4.484290 5.338771 4.247224 3.079449 6.938511 2.063541 2.350330 7.596835 6.369976 0.989893 1.591296 7.508050 7.283689 0.000000 3.412900 3.043836 2.967610 3.848585 4.820652 1.610150 5.628620 9.534322 3.792790 2.080135 6.778774 6.911677 1.032677 1.687929 7.413534 0.000000 3.537047 3.839484 3.563927 2.779127 4.944786 2.877777 5.355401 9.279783 0.963213 4.097670 6.133290 5.868884 2.509723 1.484611 6.952930 2.981398 0.000000 2.920575 3.396252 3.214134 1.918993 4.214794 3.063235 4.510792 8.384138 1.577412 4.116247 5.211430 4.914604 2.972576 2.067753 6.048476 3.379822 0.971224 0.000000 5.580894 5.641415 6.757959 5.800412 4.465720 8.340614 3.574338 0.963447 9.124864 7.349216 2.654832 3.113175 8.890075 8.728693 1.665618 8.671631 8.447272 7.570472 0.000000 5.925214 5.759906 7.145195 6.205660 4.935001 8.635030 4.129472 1.549001 9.458361 7.296432 3.349446 3.758128 9.122499 8.988947 2.386151 8.799131 8.742860 7.909300 0.963103 0.000000 3.700601 2.782275 3.635340 4.349807 4.944325 2.842008 5.686864 9.176417 4.884512 0.968375 6.780928 6.985491 2.504171 3.006643 7.243878 1.484192 4.006633 4.244136 8.281916 8.254091 0.000000 4.602415 3.564690 4.595479 5.204363 5.804989 3.729382 6.500742 9.775861 5.494690 1.582450 7.537944 7.726545 3.268259 3.736529 7.934185 2.240974 4.672131 4.986630 8.865731 8.748729 0.962440 0.000000 2.104122 3.123001 2.370671 2.930980 0.965837 4.176528 1.696113 5.491156 6.070649 4.885961 2.927702 3.568902 5.025959 5.111295 3.583046 5.184870 5.356668 4.666846 4.939838 5.503248 5.463372 6.360890 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.046,.0611,.4672;.2445,-1.0628,-.317;.9825,.1298,1.5181;.0897,1.224,-.3106;-1.3175,-.0355,1.1258;2.7453,.0304,1.1378;-2.1747,.3395,.5919;-6.2522,-.5553,-.2379;3.0884,2.6357,-1.3476;1.8133,-2.2022,-.7952;-3.2759,.827,-.0433;-3.1655,1.497,-.726;3.4258,-.0212,.4324;3.222,.7557,-.2198;-4.0437,.248,-.2779;3.2732,-.9227,-.0478;2.6815,1.7875,-1.1403;1.7209,1.9046,-1.0579;-5.3767,-.6916,-.6163;-5.4347,-1.4624,-1.1909;2.7691,-2.1868,-.64;3.2024,-2.8553,-1.18;-1.3245,.2272,2.0552; 1.4597201 0.3652423 0.3390086 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= 507 RedAO= T EigKep= 5.90D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907496691285 -783.925587211904 -0.018090520619 -783.943833221070 -0.018246009166 -783.944034729260 -0.000201508190 -783.944045915070 -0.000011185810 -783.944046863186 -0.000000948116 -783.944046906160 -0.000000042974 -783.944046913719 -0.000000007560 -783.944046913788 -0.000000000069 -783.944046914 9 7.814106734167e+02 -3.165650723330e+03 9.409134692356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT862.200S Wed Jun 28 10:05:08 2023 -24.79455 -24.78641 -24.78322 -19.34058 -19.32261 -19.29338 -19.29163 -19.28811 -19.27873 -7.00387 -1.34669 -1.30506 -1.29902 -1.24566 -1.21891 -1.18144 -1.17780 -1.17679 -1.16212 -0.74873 -0.74409 -0.74318 -0.73190 -0.70677 -0.70524 -0.70434 -0.68767 -0.67501 -0.64799 -0.64496 -0.60264 -0.59024 -0.56787 -0.55916 -0.55647 -0.55256 -0.54365 -0.53727 -0.53429 -0.52591 -0.51387 -0.50628 -0.48955 -0.48824 -0.48629 -0.47155 -0.13549 -0.12036 -0.10165 -0.10067 -0.08097 -0.06163 -0.05048 -0.03874 -0.02299 -0.01953 -0.00553 -0.00361 0.00216 0.01164 0.01440 0.01626 0.02392 0.03134 0.03628 0.04601 0.04764 0.05651 0.05869 0.06786 0.07239 0.07682 0.08170 0.08699 0.09131 0.09337 0.10079 0.10997 0.11933 0.12102 0.12199 0.13329 0.14860 0.15435 0.15543 0.16673 0.16854 0.17927 0.18763 0.18918 0.20562 0.20920 0.21496 0.22826 0.23662 0.23767 0.25415 0.27653 0.29889 0.30544 0.31028 0.32595 0.33421 0.34707 0.35395 0.35524 0.35973 0.36425 0.37092 0.37377 0.38534 0.39001 0.39564 0.40229 0.41149 0.41412 0.43626 0.44439 0.45768 0.47151 0.48305 0.49590 0.49812 0.51518 0.52267 0.53659 0.54690 0.56025 0.56283 0.57218 0.57945 0.59249 0.60598 0.61155 0.62217 0.64713 0.66741 0.67448 0.68236 0.68640 0.69621 0.70862 0.73016 0.73453 0.74445 0.74851 0.77065 0.78546 0.79705 0.81483 0.82153 0.83586 0.83886 0.85305 0.86493 0.86609 0.87917 0.88817 0.90685 0.90972 0.91447 0.92163 0.93325 0.93508 0.95730 0.96497 0.97324 0.98807 0.99673 0.99859 1.00233 1.01479 1.02303 1.02648 1.04166 1.04774 1.05753 1.06546 1.06833 1.07938 1.08097 1.09937 1.11214 1.12912 1.13788 1.14486 1.15977 1.16785 1.16962 1.18232 1.19110 1.19696 1.19808 1.21613 1.22275 1.23577 1.23757 1.24397 1.26962 1.27525 1.27932 1.29754 1.30341 1.30443 1.34044 1.34415 1.35157 1.35869 1.36871 1.38240 1.39838 1.40512 1.41713 1.43006 1.43849 1.45123 1.47222 1.47614 1.49030 1.49462 1.51395 1.53151 1.54123 1.55452 1.57582 1.58313 1.61383 1.62480 1.64277 1.65626 1.68273 1.69104 1.69734 1.77284 1.79021 1.80870 1.85675 1.88397 1.89763 1.93526 1.95114 2.03330 2.05653 2.09030 2.09895 2.12112 2.13092 2.15162 2.16951 2.20127 2.34839 2.41859 2.45928 2.47691 2.53646 2.55253 2.57051 2.58901 2.60574 2.62200 2.63386 2.66433 2.67449 2.67943 2.71545 2.75877 2.80681 2.83154 2.84850 2.89257 2.90520 2.91895 2.98366 3.00622 3.01352 3.03135 3.04022 3.10646 3.12024 3.13144 3.13720 3.14077 3.15863 3.16665 3.19322 3.19844 3.21641 3.23247 3.24025 3.24640 3.26210 3.27207 3.28643 3.29450 3.30683 3.31471 3.34497 3.36918 3.39003 3.39812 3.42155 3.47502 3.55550 3.61740 3.62682 3.64877 3.66389 3.68458 3.78555 3.80319 3.80658 3.81875 3.85296 3.87434 3.88656 3.90215 3.92187 3.93425 3.96735 3.98477 4.04042 4.06048 4.11067 4.13489 4.14824 4.15641 4.16546 4.20673 4.21272 4.39275 4.41509 4.44348 4.46587 4.48989 4.49890 4.51677 4.52682 4.53847 4.57271 4.58324 4.59986 4.61371 4.63251 4.64029 4.64247 4.64485 4.65323 4.69089 4.74454 4.75798 4.77603 4.79224 4.82223 4.83296 4.83863 4.84852 4.87493 4.87723 4.90461 4.91465 4.93352 4.93985 4.94940 4.98588 4.99186 5.01313 5.02812 5.05278 5.06759 5.07409 5.09029 5.09196 5.10350 5.11693 5.12672 5.13226 5.14431 5.16940 5.18490 5.20340 5.23468 5.24000 5.27259 5.29960 5.30948 5.31496 5.32478 5.32733 5.34544 5.37058 5.37465 5.40826 5.43290 5.43711 5.44298 5.45449 5.47941 5.49687 5.55899 5.61074 5.61476 5.63171 5.64665 5.66200 5.69437 5.72911 5.73331 5.78344 6.03010 6.25166 6.29814 6.32522 6.39219 6.42641 6.44254 6.50412 6.50871 6.51473 6.51636 6.52973 6.54625 6.55048 6.58918 6.60230 6.62921 6.64560 6.66708 6.73928 6.74906 6.77238 6.79405 6.81677 6.85829 6.86963 6.87559 6.88283 6.89026 6.90138 6.90825 6.94369 6.97479 7.02220 7.03626 7.09813 7.21381 7.22076 7.28799 7.31952 7.33178 7.55080 7.89542 7.90550 14.18484 14.18516 14.20291 14.20592 14.21447 14.22328 14.22568 14.24562 14.24804 14.26898 14.28197 14.29067 14.30202 14.31088 14.32617 14.35355 14.35475 14.46183 14.53170 14.53858 14.54238 14.56355 14.60318 14.67012 14.78959 14.80619 14.88721 14.90710 14.91882 14.94975 15.87264 19.20581 19.21276 19.21530 19.22194 19.24211 19.25329 19.27415 19.27700 19.35036 19.37433 19.40006 19.41711 19.47425 19.48616 19.50458 49.81244 49.82934 49.86737 49.87507 49.90006 49.97132 66.84391 66.92832 66.95260 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 B F F F O H H H H H O H O H H H O H O H O H H 1.184001 -0.376501 -0.393444 -0.484146 -0.837746 0.323043 0.654338 0.253336 0.274497 0.323642 -0.656362 0.241708 -0.562842 0.551578 0.475988 0.538432 -0.584517 0.333531 -0.498652 0.254370 -0.566260 0.277205 0.274801 1.00000 -2.8089 -0.0505 -1.9060 3.3949 20.8641 -37.1250 -49.4197 4.5875 -2.4167 2.6123 42.7576 -15.2315 -27.5261 4.5875 -2.4167 2.6123 -246.1554 -2.3370 8.9271 38.7764 -46.3320 -57.6899 -6.4837 -1.3523 -39.4949 -5.2634 -493.3531 -327.3932 -248.9227 289.9397 92.2973 7.5157 12.9972 -11.8134 11.6750 -261.0818 -424.4659 -84.9636 68.1098 -54.6876 5.4609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9440469 RMSD=6.396e-09 Dipole=1.1226917,-0.2052055,0.693852 Quadrupole=23.6233479,-5.1149753,-18.5083725,-17.7027127,-3.3082946,-3.1168977 PG=C01[X(B1F3H13O6)] 0 -0.0974786575 -0.0336723688 -0.4349802998 0 -0.5532768715 -0.763176626 0.6503100937 0 -1.0843787422 0.0757368376 -1.4350304344 0 0.3417149672 1.2331553299 -0.0332274795 0 1.0638722958 -0.7748437835 -1.070645314 0 -2.719089646 0.7066632593 -0.9972775289 0 2.0568412974 -0.5964299225 -0.6930290278 0 5.684685816 -2.6084568333 0.2585066892 0 -1.8706343687 3.829438019 0.6186037011 0 -2.3354949054 -1.1074094516 1.4829646911 0 3.3279986251 -0.3755423293 -0.2581325257 0 3.530932442 0.4469903156 0.1996166686 0 -3.2838380958 1.0876925303 -0.290668591 0 -2.7555548203 1.8877361874 0.098300307 0 3.8862642639 -1.1019160756 0.1168450797 0 -3.3762847096 0.353442814 0.4295762414 0 -1.7945129734 2.870125155 0.6598867369 0 -0.8672902218 2.6160942761 0.5220375961 0 4.8682558538 -2.3225041657 0.6826558576 0 4.7420484996 -2.881001198 1.4570719646 0 -3.244666101 -0.7996735234 1.3546852144 0 -3.8015878713 -1.1032735691 2.0785336216 0 1.0391718633 -0.7899374565 -2.0360486502