Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF32 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:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9292;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141295/Gau-34853.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141295/" 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/ CONF32 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3837 1.3719 1.4254 1.5054 1.5682 1.1558 0.9632 1.2298 0.9964 0.962 0.9614 0.961 1.0193 1.0382 1.5129 1.0092 0.9632 1.5545 1.4607 0.9611 0.9656 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.3281 109.5329 109.058 110.7079 109.9328 106.135 119.1349 121.9766 115.3386 112.992 110.0331 108.5482 111.7595 112.0023 113.8372 108.6733 119.6512 107.3108 121.8948 118.4435 107.3021 108.2747 119.2338 106.9748 112.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.6108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.776 178.7532 175.0241 175.2806 178.6833 182.3092 182.2441 181.6624 182.2152 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -32.4157 90.724 -150.0162 98.5304 -117.849 -23.7864 119.8343 -143.5533 0.0674 -88.2861 31.8217 21.7744 -102.3004 -121.9824 113.9429 -115.0925 104.6368 124.2672 -16.0035 108.0357 -13.9131 -132.2099 105.8413 118.863 -6.6928 -116.0825 118.3617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 653.8011129542 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= 2.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 42 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00050 0.00168 0.00193 0.00209 0.00366 0.00525 0.00817 0.01472 0.01539 0.01884 0.01983 0.02011 0.02144 0.02445 0.02582 0.02927 0.02990 0.03552 0.03783 0.04175 0.05201 0.05333 0.05949 0.06672 0.07213 0.08494 0.10409 0.10846 0.11473 0.11600 0.11825 0.12323 0.12947 0.13424 0.14188 0.15313 0.15705 0.16027 0.16101 0.16145 0.17773 0.20397 0.25187 0.26280 0.29731 0.38047 0.40064 0.43190 0.45588 0.46955 0.48403 0.49900 0.54136 0.54833 0.54921 0.55064 0.55156 0.55211 0.55281 0.56520 0.76802 1.89805 -8.05096496e-09 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 A35 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 2.63461 2.61638 2.68565 2.85704 3.10876 2.11041 1.82474 2.45930 1.86908 1.82133 1.82169 1.81922 1.91277 1.97158 2.92551 1.89002 1.82177 3.06326 2.75197 1.82096 1.83739 1.82809 1.94278 1.93201 1.87781 1.93263 1.92507 1.85060 2.21789 2.04289 1.98981 1.95944 1.95700 1.88395 1.98392 1.92394 2.05212 1.90896 2.17054 1.88231 2.23014 2.15862 1.89701 1.90977 2.23924 1.88566 1.92842 3.07829 2.87938 3.19479 2.88434 2.98018 3.11402 3.13239 3.16893 3.13051 3.16195 -0.41705 1.74624 -2.44867 1.36293 -2.58356 -0.75918 1.57751 -2.85240 -0.51571 -1.96977 0.16959 0.37941 -1.82000 -1.94247 2.14131 -1.95625 1.21446 2.15730 -0.95517 2.35092 0.10282 -1.79430 2.24078 2.41272 0.08623 -1.64615 2.31054 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00011 0.00000 0.00011 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00020 -0.00008 -0.00000 0.00013 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00000 -0.00000 0.00000 -0.00007 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00022 0.00005 0.00011 -0.00005 -0.00002 -0.00001 0.00014 -0.00003 -0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00004 -0.00003 -0.00008 0.00016 -0.00001 -0.00005 -0.00007 -0.00024 0.00000 -0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00011 -0.00024 -0.00024 -0.00025 -0.00023 -0.00013 -0.00024 -0.00014 -0.00022 -0.00012 -0.00013 -0.00004 0.00004 0.00006 -0.00011 -0.00008 -0.00033 -0.00018 -0.00042 -0.00026 -0.00016 -0.00001 -0.00008 0.00007 0.00016 0.00004 0.00013 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00021 -0.00009 -0.00000 0.00014 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00006 -0.00000 -0.00000 0.00001 -0.00009 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00023 0.00006 0.00011 -0.00005 -0.00002 -0.00001 0.00014 -0.00002 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00004 -0.00003 -0.00008 0.00018 -0.00001 -0.00006 -0.00008 -0.00026 -0.00001 -0.00003 -0.00004 0.00002 0.00004 -0.00000 0.00001 -0.00012 -0.00030 -0.00029 -0.00031 -0.00022 -0.00011 -0.00022 -0.00012 -0.00020 -0.00010 -0.00010 -0.00001 0.00004 0.00006 -0.00011 -0.00009 -0.00033 -0.00007 -0.00041 -0.00016 -0.00018 -0.00002 -0.00010 0.00006 0.00018 0.00004 0.00015 0.00002 2.63458 2.61639 2.68565 2.85703 3.10897 2.11032 1.82474 2.45944 1.86906 1.82133 1.82168 1.81922 1.91276 1.97161 2.92557 1.89002 1.82177 3.06327 2.75188 1.82096 1.83740 1.82810 1.94279 1.93202 1.87781 1.93262 1.92505 1.85061 2.21812 2.04295 1.98992 1.95938 1.95698 1.88394 1.98406 1.92392 2.05211 1.90898 2.17051 1.88237 2.23011 2.15866 1.89698 1.90968 2.23943 1.88565 1.92837 3.07821 2.87912 3.19478 2.88431 2.98014 3.11403 3.13243 3.16892 3.13052 3.16184 -0.41735 1.74595 -2.44898 1.36272 -2.58368 -0.75940 1.57740 -2.85260 -0.51580 -1.96988 0.16958 0.37945 -1.81995 -1.94258 2.14121 -1.95658 1.21438 2.15689 -0.95533 2.35074 0.10280 -1.79440 2.24084 2.41290 0.08628 -1.64600 2.31056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000982 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.395061e-09 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3845 1.4212 1.5119 1.6451 1.1168 0.9656 1.3014 0.9891 0.9638 0.964 0.9627 1.0122 1.0433 1.5481 1.0002 0.964 1.621 1.4563 0.9636 0.9723 0.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.3133 110.696 107.5904 110.7316 110.2983 106.0313 127.0759 117.0492 114.0075 112.2675 112.128 107.9424 113.6703 110.2338 117.5776 109.3752 124.363 107.8481 127.7778 123.6796 108.6907 109.4215 128.2992 108.0401 110.4906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 20 3 1 1 22 20 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.9764 183.0481 165.2603 170.7517 178.42 179.4726 181.5661 179.3648 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -23.8953 100.0522 -140.2983 78.0904 -148.0272 -43.4976 90.3848 -163.4303 -29.5478 -112.8598 9.7166 21.7384 -104.2785 -111.2953 122.6878 -112.0849 69.5832 123.6045 -54.7275 134.698 5.8913 -102.8059 128.3874 138.2389 4.9408 -94.3176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191778580 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:-.2288,-.2896,-.412;.5473,-1.1199,.3772;-1.0581,.4925,.3514;.6156,.5182,-1.2281;-1.0438,-1.131,-1.3576;-2.1479,-1.3973,-1.1435;2.015,.9607,-.6756;4.0145,-1.4545,1.0227;3.1942,4.0618,.8457;-5.0039,.6116,.5053;2.8795,1.1446,-.2155;2.8093,2.0033,.3293;-3.3304,-1.6584,-.9291;-3.7529,-1.0012,-.2903;3.1163,.3286,.3811;-3.4781,-2.5502,-.5966;2.6616,3.3007,1.0933;2.5641,3.3187,2.0493;3.3203,-.8282,1.2494;2.4919,-1.3221,1.2955;-4.2737,.0347,.7451;-3.5687,.5979,1.079;-.8657,-.9893,-2.2935; 0.000000 1.383720 0.000000 1.371925 2.275469 0.000000 1.425358 2.294601 2.301469 0.000000 1.505381 2.353971 2.357228 2.343162 0.000000 2.333395 3.106963 2.644529 3.363551 1.155764 0.000000 2.582168 2.755285 3.273825 1.568234 3.767852 4.807174 0.000000 4.628324 3.542660 5.474746 4.528775 5.599724 6.532278 3.565791 0.000000 5.677453 5.837444 5.573681 4.848325 7.055482 7.892780 3.649861 5.579743 0.000000 4.945181 5.816340 3.950580 5.881530 4.710559 3.861464 7.126111 9.266501 8.900982 0.000000 3.428887 3.304341 4.031274 2.557879 4.677067 5.709374 0.996386 3.094592 3.120115 7.934176 0.000000 3.877802 3.856639 4.152101 3.072965 5.245557 6.189264 1.651563 3.726839 2.156905 7.938134 1.019329 0.000000 3.429380 4.127085 3.380732 4.516429 2.385425 1.229807 5.957969 7.602577 8.856649 3.164018 6.850456 7.258627 0.000000 3.597269 4.353306 3.147221 4.719352 2.914652 1.860329 6.104639 7.890667 8.671009 2.190698 6.971292 7.243891 1.009186 0.000000 3.492972 2.949226 4.177677 2.979681 4.739142 5.745795 1.651889 2.097094 3.762813 8.126018 1.038191 1.703376 6.871984 7.028849 0.000000 3.962561 4.381481 4.001608 5.154846 2.918728 1.843258 6.519717 7.743503 9.503538 3.679557 7.363113 7.818111 0.963191 1.602695 7.261442 0.000000 4.848794 4.952261 4.719360 4.161367 6.275080 7.085568 3.003772 4.944385 0.961392 8.144696 2.531635 1.512893 8.036569 7.846432 3.089881 8.647766 0.000000 5.184463 5.154136 4.898019 4.730814 6.665116 7.391702 3.645113 5.093283 1.548507 8.184499 3.155267 2.179240 8.269671 8.002499 3.468278 8.829069 0.961103 0.000000 3.955631 2.921597 4.660624 3.907176 5.092510 5.995917 2.934149 0.962024 4.908253 8.480534 2.496411 3.020755 7.047524 7.240973 1.460719 7.251997 4.184015 4.290584 0.000000 3.374005 2.159999 4.097109 3.643548 4.424520 5.242279 3.053431 1.552572 5.448086 7.781372 2.918537 3.477409 6.241877 6.450983 1.987642 6.381897 4.630286 4.702199 0.965624 0.000000 4.219671 4.970983 3.271862 5.294676 4.026530 3.183824 6.513424 8.425567 8.485129 0.960966 7.302300 7.363311 2.561174 1.554535 7.404805 3.019081 7.673768 7.696842 7.659580 6.922229 0.000000 3.763690 4.514899 2.616021 4.778855 3.911634 3.307351 5.864126 7.856236 7.601932 1.545653 6.599511 6.573913 3.029837 2.113286 6.726668 3.567334 6.791290 6.779028 7.037155 6.361083 0.962143 0.000000 2.105949 3.024278 3.037779 2.366838 0.963201 1.770087 3.836470 5.918592 7.200698 5.246049 4.785168 5.416648 2.895528 3.514118 4.974534 3.484352 6.505067 7.012994 5.486402 4.925938 4.679419 4.604231 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:.4224,-.3566,.275;-.1501,-1.1574,-.6974;.8389,.8418,-.2471;-.5112,-.1487,1.3317;1.5904,-1.0839,.8858;2.6791,-.8793,.5562;-2.0423,-.0899,.9972;-3.381,-2.4917,-1.273;-4.3587,2.6935,.5411;4.4731,2.3673,-.5172;-2.9763,-.1015,.6504;-3.2639,.8412,.3904;3.8395,-.6425,.2249;3.9331,.268,-.2002;-3.021,-.7537,-.1561;4.2167,-1.3003,-.3691;-3.651,2.2641,.0522;-3.7018,2.5743,-.856;-2.9645,-1.6262,-1.3263;-2.0368,-1.7675,-1.5541;3.9405,1.6603,-.8915;3.052,2.0102,-1.0092;1.5115,-1.2735,1.8268; 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0.000000 1.394178 0.000000 1.384527 2.294305 0.000000 1.421185 2.316026 2.308627 0.000000 1.511882 2.345962 2.378031 2.343569 0.000000 2.251363 2.858107 2.655546 3.358291 1.116779 0.000000 2.746826 2.955750 3.524273 1.645083 3.844541 4.857122 0.000000 4.521689 3.398297 5.277138 4.532450 5.557395 6.191081 3.656222 0.000000 6.278834 6.432867 6.551934 5.166586 7.499015 8.474111 3.755296 5.597387 0.000000 4.615948 5.071266 3.561513 5.796872 4.691598 3.971531 7.073998 8.035893 9.863164 0.000000 3.568923 3.472848 4.306565 2.612935 4.713497 5.699095 0.989077 3.165268 3.189184 7.801029 0.000000 4.216100 4.233443 4.705261 3.212544 5.456267 6.421188 1.660429 3.750490 2.238448 8.150936 1.012195 0.000000 3.358595 3.787885 3.381009 4.578366 2.416768 1.301405 6.064880 7.082757 9.617419 3.331457 6.882343 7.573588 0.000000 3.439951 3.866672 3.074642 4.736000 2.894908 1.895863 6.183197 7.144133 9.561624 2.342813 6.979254 7.578656 1.000158 0.000000 3.522178 3.029699 4.270033 2.954167 4.727529 5.608000 1.643949 2.146246 3.844714 7.595060 1.043316 1.720752 6.710593 6.774188 0.000000 3.957023 4.094215 4.117058 5.216315 3.006582 1.945423 6.606829 7.190238 10.228912 3.836805 7.360350 8.113400 0.964042 1.602948 7.085955 0.000000 5.468028 5.593398 5.680319 4.458659 6.762394 7.693520 3.085383 4.933925 0.963996 8.956081 2.559275 1.548116 8.798752 8.700318 3.139477 9.404276 0.000000 5.752133 5.896543 5.739930 4.881371 7.124712 7.977486 3.681737 5.336517 1.557965 8.798387 3.253838 2.270010 9.001900 8.797300 3.687859 9.633631 0.963612 0.000000 3.732229 2.737306 4.409781 3.710178 4.906473 5.578154 2.874120 0.963806 5.059313 7.312748 2.491558 3.071319 6.508816 6.516447 1.456281 6.726006 4.304510 4.665649 0.000000 3.051602 1.878041 3.757772 3.351634 4.150411 4.721312 2.971710 1.573183 5.724803 6.507010 2.909078 3.602617 5.591899 5.605521 2.001942 5.775392 4.914970 5.236999 0.972302 0.000000 3.759197 4.151840 2.838321 5.017037 3.830941 3.124908 6.300603 7.189509 9.276515 0.962691 7.026377 7.451357 2.600694 1.621008 6.788428 3.125646 8.367477 8.288574 6.484623 5.646498 0.000000 3.165615 3.658093 2.040603 4.321539 3.558937 3.122104 5.527744 6.624642 8.357793 1.561863 6.240918 6.596351 2.999730 2.159019 6.049888 3.648217 7.448239 7.343884 5.850402 5.082385 0.967384 0.000000 2.099077 3.153379 2.857996 2.413449 0.965610 1.731143 3.973062 6.195964 7.506410 5.177276 4.906899 5.600934 2.921836 3.453253 5.113412 3.590490 6.845141 7.248954 5.521318 4.861348 4.407347 4.114878 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:.5611,-.0151,.4236;.2777,-1.1047,-.3987;.9912,1.0742,-.3149;-.5707,.3269,1.212;1.6343,-.445,1.3979;2.6826,-.4825,1.0148;-2.1482,.0032,.8757;-2.4897,-2.6855,-1.5783;-5.5029,1.6121,.3663;4.1086,1.8944,-1.8295;-2.9914,-.349,.4973;-3.6313,.3911,.2376;3.8902,-.4463,.531;3.9276,.1641,-.2604;-2.7479,-.9878,-.2908;4.3065,-1.2864,.3069;-4.6701,1.4873,-.1028;-4.6267,2.1432,-.8073;-2.1882,-1.795,-1.366;-1.2187,-1.8034,-1.293;3.577,1.1712,-1.4813;2.6615,1.4768,-1.4159;1.5754,-.0166,2.2613; 1.4515149 0.3614021 0.3528619 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= 307 307 307 307 307 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= 2.54D-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 -9.23583659e-01 5.75392459e-01 -2.65554968e-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 -0.003595661 -0.002363650 -0.002278707 0.007285207 -0.003773957 0.004351159 -0.006971596 0.002791590 0.002968715 0.002332876 0.001723986 -0.003988359 0.000019837 -0.000465323 -0.002049558 0.002700315 0.001172311 0.000079974 0.001031025 0.000420120 -0.000039736 0.002662450 -0.002002991 0.000544360 0.001445063 0.003256596 -0.000909701 -0.003161850 0.001954123 0.000192320 -0.000300738 0.000598808 0.000062604 0.000180657 -0.001742929 -0.001277762 -0.002472571 -0.000484190 0.000768302 0.000182515 -0.001057997 -0.000559236 -0.000170756 0.001488790 -0.000855865 -0.000969342 -0.001982372 0.000056437 0.000075353 -0.001071748 -0.000904952 -0.000975679 0.000562127 0.003436835 0.000196082 0.001406403 -0.000369788 -0.004577454 -0.002041113 0.000064128 0.000290244 -0.001644364 -0.000926085 0.003494157 0.002342610 0.001818444 0.001299864 0.000913170 -0.000183528 0.007285207 0.002231323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902110897302 -783.902111474323 -0.000000577021 -783.902111477773 -0.000000003450 -783.902111479817 -0.000000002043 -783.902111480143 -0.000000000327 -783.902111480144 -0.000000000001 -783.902111480 6 7.815383989960e+02 -3.158961191324e+03 9.374816087976e+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) PT11084.600S Wed Jun 28 10:28:51 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 1.037949 -0.389447 -0.383735 -0.474743 -0.822669 0.609289 0.393210 0.317313 0.326883 0.312007 -0.632061 0.532858 -0.657706 0.476208 0.492419 0.314207 -0.601676 0.313974 -0.578080 0.341353 -0.585649 0.319359 0.338737 1.00000 -24.79920 -24.78634 -24.77905 -19.34249 -19.31308 -19.30549 -19.29835 -19.28938 -19.26625 -7.01119 -1.34875 -1.30822 -1.29858 -1.24663 -1.21192 -1.19336 -1.18555 -1.17696 -1.15231 -0.76179 -0.75056 -0.73992 -0.73071 -0.71581 -0.70849 -0.70533 -0.68497 -0.66874 -0.64888 -0.64478 -0.59982 -0.58837 -0.56980 -0.56323 -0.55561 -0.55010 -0.54194 -0.53967 -0.53377 -0.52051 -0.51254 -0.49923 -0.49776 -0.49345 -0.48733 -0.46043 -0.13547 -0.12263 -0.10416 -0.09413 -0.07841 -0.05534 -0.04782 -0.04377 -0.03191 -0.02081 -0.00446 0.00184 0.00511 0.00995 0.02202 0.02533 0.03064 0.03458 0.03604 0.05026 0.05455 0.05749 0.06825 0.07084 0.07428 0.07696 0.08594 0.09027 0.09480 0.09974 0.11310 0.12659 0.13001 0.13807 0.13827 0.14373 0.14579 0.15155 0.16904 0.17157 0.18085 0.18356 0.19030 0.19647 0.20825 0.21644 0.23290 0.23853 0.24630 0.26519 0.28209 0.30918 0.31866 0.33772 0.34474 0.35506 0.36307 0.36868 0.37155 0.38296 0.38735 0.39265 0.39581 0.40336 0.41886 0.42713 0.44591 0.46189 0.47346 0.48664 0.51224 0.52124 0.52954 0.62751 0.74931 0.75729 0.77736 0.79420 0.79460 0.81501 0.82233 0.83591 0.84864 0.86705 0.87516 0.87775 0.88186 0.89833 0.90867 0.91578 0.92801 0.94705 0.96642 1.02674 1.05471 1.07281 1.09132 1.10074 1.12673 1.13279 1.14392 1.16710 1.18854 1.20050 1.21200 1.22443 1.23089 1.23791 1.24991 1.25848 1.26815 1.28145 1.28982 1.29505 1.30490 1.31274 1.31474 1.32434 1.33993 1.34663 1.36539 1.37632 1.39132 1.43462 1.44785 1.46251 1.48482 1.50741 1.52549 1.59247 1.61345 1.62952 1.67202 1.72450 1.75154 1.75755 1.77996 1.81776 1.85935 1.86769 1.87365 1.88145 1.88642 1.89933 1.90692 1.93293 1.96770 2.04682 2.07264 2.08346 2.09302 2.11075 2.14693 2.17797 2.18341 2.21168 2.25461 2.29300 2.33137 2.36610 2.39090 2.42875 2.47503 2.50807 2.52113 2.54355 2.58402 2.58834 2.61934 2.69324 2.88855 2.95598 2.96936 2.98328 2.99848 3.01972 3.03815 3.04285 3.08063 3.10771 3.13229 3.14186 3.15519 3.17055 3.18934 3.19839 3.30536 3.48191 3.50676 3.52452 3.55467 3.57532 3.63093 3.63279 3.65254 3.65928 3.67372 3.67837 3.69091 3.69549 3.70299 3.71410 3.72352 3.73762 3.74464 3.76070 3.78658 3.83741 3.86519 3.94803 4.10198 4.12308 4.23619 4.51629 4.53721 4.76613 4.79590 4.81890 4.84139 4.87324 4.91225 5.12012 5.13968 5.20210 5.22068 5.34283 5.46033 5.47921 5.50392 5.53696 5.58036 5.66987 5.75323 6.16525 6.17920 6.20211 6.27328 6.30244 6.34614 6.39132 6.49137 6.52486 14.40410 49.67934 49.71785 49.72383 49.73897 49.74942 49.77954 66.68672 66.69635 66.70621 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 0.967527 -0.366009 -0.347395 -0.463032 -0.772969 0.596391 0.388971 0.327286 0.330000 0.319387 -0.612849 0.560327 -0.657884 0.447513 0.484947 0.317385 -0.635604 0.324822 -0.601732 0.348057 -0.610348 0.317044 0.338164 1.00000 -1.52076163e+00 2.70347336e-01 -2.83074407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8654 0.6872 -0.7195 3.9914 22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878 44.1248 -15.8196 -28.3052 -7.5964 1.9147 -0.8878 -138.9693 -6.8753 11.0981 -29.0145 76.3228 -29.5843 8.6093 6.8940 -35.0700 -24.2371 -806.3716 -290.1147 -326.3088 -442.9085 -139.9294 23.0006 14.1070 16.9950 -3.5949 -142.3330 -439.1507 -81.9951 -73.6013 22.9777 37.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021115 3.51E-9 6.095E-6 18.9819348,0.2811725,-19.2631073,20.0749962,7.7217816,5.8905784 C01 [X(B1F3H13O6)] 1.2077027 0.8591072 0.518964 0.000006875 -0.000004264 0.000005654 -0.000003726 0.000007191 -0.000008753 0.000001061 0.000001041 -0.000002650 -0.000004671 -0.000013151 0.000009147 -0.000001913 0.000014858 0.000004163 0.000006344 -0.000000731 -0.000005883 0.000011342 0.000002915 0.000007219 -0.000002358 -0.000002720 -0.000000489 -0.000001425 -0.000005925 -0.000001540 0.000002071 0.000002083 0.000001019 0.000002566 0.000004912 0.000010723 -0.000004738 -0.000000660 -0.000007663 -0.000008918 -0.000005475 -0.000000900 0.000003499 0.000007581 0.000007291 -0.000007681 -0.000003199 -0.000011761 0.000003702 0.000003033 -0.000002006 0.000006736 0.000014080 0.000003860 -0.000002927 -0.000006723 -0.000001995 0.000008945 0.000003889 0.000006636 -0.000003380 -0.000001001 -0.000004050 -0.000004226 -0.000006940 -0.000005751 0.000000337 0.000000514 -0.000000212 -0.000007513 -0.000011308 -0.000002060 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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF32 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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; Optimization basicity/ CONF32 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/CONF32/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3845 1.4212 1.5119 1.6451 1.1168 0.9656 1.3014 0.9891 0.9638 0.964 0.9627 1.0122 1.0433 1.5481 1.0002 0.964 1.621 1.4563 0.9636 0.9723 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.3133 110.696 107.5904 110.7316 110.2983 106.0313 127.0759 117.0492 114.0075 112.2675 112.128 107.9424 113.6703 110.2338 117.5776 109.3752 124.363 107.8481 127.7778 123.6796 108.6907 109.4215 128.2992 108.0401 110.4906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.9764 183.0481 165.2603 170.7517 178.42 179.4726 181.5661 179.3648 181.1666 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -23.8953 100.0522 -140.2983 78.0904 -148.0272 -43.4976 90.3848 -163.4303 -29.5478 -112.8598 9.7166 21.7384 -104.2785 -111.2953 122.6878 -112.0849 69.5832 123.6045 -54.7275 134.698 5.8913 -102.8059 128.3874 138.2389 4.9408 -94.3176 132.3842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00059 0.00103 0.00109 0.00144 0.00257 0.00519 0.00594 0.00764 0.00859 0.01030 0.01110 0.01192 0.01561 0.01764 0.02039 0.02105 0.02266 0.02297 0.02498 0.02809 0.03052 0.03273 0.03667 0.03889 0.03968 0.04398 0.04403 0.04980 0.05649 0.06238 0.07709 0.07817 0.08136 0.08276 0.08976 0.09545 0.10157 0.10288 0.10414 0.13038 0.15091 0.18753 0.24584 0.26044 0.28785 0.29228 0.33877 0.39372 0.40297 0.41902 0.43901 0.49679 0.51791 0.52684 0.53314 0.53355 0.53508 0.53764 0.53924 0.59452 0.99886 Angle between quadratic step and forces= 76.19 degrees. 1 2 3 0.00120059 0.00000220 0.00000000 0.00000056 0.00000003 0.00000003 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 A35 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 2.63461 2.61638 2.68565 2.85704 3.10876 2.11041 1.82474 2.45930 1.86908 1.82133 1.82169 1.81922 1.91277 1.97158 2.92551 1.89002 1.82177 3.06326 2.75197 1.82096 1.83739 1.82809 1.94278 1.93201 1.87781 1.93263 1.92507 1.85060 2.21789 2.04289 1.98981 1.95944 1.95700 1.88395 1.98392 1.92394 2.05212 1.90896 2.17054 1.88231 2.23014 2.15862 1.89701 1.90977 2.23924 1.88566 1.92842 3.07829 2.87938 3.19479 2.88434 2.98018 3.11402 3.13239 3.16893 3.13051 3.16195 -0.41705 1.74624 -2.44867 1.36293 -2.58356 -0.75918 1.57751 -2.85240 -0.51571 -1.96977 0.16959 0.37941 -1.82000 -1.94247 2.14131 -1.95625 1.21446 2.15730 -0.95517 2.35092 0.10282 -1.79430 2.24078 2.41272 0.08623 -1.64615 2.31054 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00005 -0.00012 -0.00003 0.00079 -0.00002 -0.00001 0.00003 -0.00009 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00002 0.00003 -0.00000 -0.00020 -0.00019 -0.00001 0.00005 0.00001 -0.00004 0.00004 -0.00008 -0.00001 0.00000 0.00009 0.00095 0.00008 0.00027 -0.00001 0.00005 -0.00018 0.00025 -0.00021 -0.00014 0.00001 -0.00000 0.00007 -0.00008 -0.00013 -0.00005 -0.00000 0.00005 -0.00002 -0.00002 -0.00013 -0.00112 0.00008 0.00001 -0.00006 -0.00001 -0.00032 0.00006 -0.00013 -0.00006 -0.00236 -0.00240 -0.00234 -0.00108 -0.00069 -0.00098 -0.00059 -0.00103 -0.00063 0.00186 0.00185 0.00043 0.00074 -0.00003 0.00028 -0.00068 -0.00002 -0.00073 -0.00007 -0.00087 -0.00061 -0.00080 -0.00054 -0.00018 -0.00015 -0.00050 -0.00046 0.00001 0.00005 -0.00012 -0.00003 0.00079 -0.00002 -0.00001 0.00003 -0.00009 0.00000 -0.00001 -0.00000 -0.00000 0.00007 -0.00002 0.00003 -0.00000 -0.00020 -0.00019 -0.00001 0.00005 0.00001 -0.00004 0.00004 -0.00008 -0.00001 0.00000 0.00009 0.00095 0.00008 0.00027 -0.00001 0.00005 -0.00018 0.00025 -0.00021 -0.00014 0.00001 -0.00000 0.00007 -0.00008 -0.00013 -0.00005 -0.00000 0.00005 -0.00002 -0.00002 -0.00013 -0.00112 0.00008 0.00001 -0.00006 -0.00001 -0.00032 0.00006 -0.00013 -0.00006 -0.00236 -0.00240 -0.00234 -0.00108 -0.00069 -0.00098 -0.00059 -0.00103 -0.00063 0.00186 0.00185 0.00043 0.00074 -0.00003 0.00028 -0.00068 -0.00002 -0.00073 -0.00007 -0.00087 -0.00061 -0.00080 -0.00054 -0.00018 -0.00015 -0.00050 -0.00046 2.63462 2.61643 2.68553 2.85702 3.10954 2.11039 1.82472 2.45933 1.86899 1.82133 1.82168 1.81922 1.91277 1.97165 2.92550 1.89005 1.82177 3.06306 2.75178 1.82095 1.83744 1.82810 1.94274 1.93205 1.87773 1.93262 1.92507 1.85069 2.21885 2.04298 1.99008 1.95943 1.95705 1.88377 1.98417 1.92373 2.05198 1.90897 2.17054 1.88238 2.23006 2.15849 1.89696 1.90976 2.23930 1.88564 1.92841 3.07816 2.87827 3.19488 2.88434 2.98012 3.11401 3.13207 3.16898 3.13038 3.16189 -0.41941 1.74385 -2.45101 1.36185 -2.58425 -0.76016 1.57692 -2.85342 -0.51634 -1.96791 0.17143 0.37983 -1.81926 -1.94250 2.14159 -1.95693 1.21443 2.15658 -0.95524 2.35005 0.10222 -1.79511 2.24024 2.41254 0.08609 -1.64666 2.31008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003449 0.001199 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.864067e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0585911152 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) -0.0195190650 0.000000 1.394178 0.000000 1.384527 2.294305 0.000000 1.421185 2.316026 2.308627 0.000000 1.511882 2.345962 2.378031 2.343569 0.000000 2.251363 2.858107 2.655546 3.358291 1.116779 0.000000 2.746826 2.955750 3.524273 1.645083 3.844541 4.857122 0.000000 4.521689 3.398297 5.277138 4.532450 5.557395 6.191081 3.656222 0.000000 6.278834 6.432867 6.551934 5.166586 7.499015 8.474111 3.755296 5.597387 0.000000 4.615948 5.071266 3.561513 5.796872 4.691598 3.971531 7.073998 8.035893 9.863164 0.000000 3.568923 3.472848 4.306565 2.612935 4.713497 5.699095 0.989077 3.165268 3.189184 7.801029 0.000000 4.216100 4.233443 4.705261 3.212544 5.456267 6.421188 1.660429 3.750490 2.238448 8.150936 1.012195 0.000000 3.358595 3.787885 3.381009 4.578366 2.416768 1.301405 6.064880 7.082757 9.617419 3.331457 6.882343 7.573588 0.000000 3.439951 3.866672 3.074642 4.736000 2.894908 1.895863 6.183197 7.144133 9.561624 2.342813 6.979254 7.578656 1.000158 0.000000 3.522178 3.029699 4.270033 2.954167 4.727529 5.608000 1.643949 2.146246 3.844714 7.595060 1.043316 1.720752 6.710593 6.774188 0.000000 3.957023 4.094215 4.117058 5.216315 3.006582 1.945423 6.606829 7.190238 10.228912 3.836805 7.360350 8.113400 0.964042 1.602948 7.085955 0.000000 5.468028 5.593398 5.680319 4.458659 6.762394 7.693520 3.085383 4.933925 0.963996 8.956081 2.559275 1.548116 8.798752 8.700318 3.139477 9.404276 0.000000 5.752133 5.896543 5.739930 4.881371 7.124712 7.977486 3.681737 5.336517 1.557965 8.798387 3.253838 2.270010 9.001900 8.797300 3.687859 9.633631 0.963612 0.000000 3.732229 2.737306 4.409781 3.710178 4.906473 5.578154 2.874120 0.963806 5.059313 7.312748 2.491558 3.071319 6.508816 6.516447 1.456281 6.726006 4.304510 4.665649 0.000000 3.051602 1.878041 3.757772 3.351634 4.150411 4.721312 2.971710 1.573183 5.724803 6.507010 2.909078 3.602617 5.591899 5.605521 2.001942 5.775392 4.914970 5.236999 0.972302 0.000000 3.759197 4.151840 2.838321 5.017037 3.830941 3.124908 6.300603 7.189509 9.276515 0.962691 7.026377 7.451357 2.600694 1.621008 6.788428 3.125646 8.367477 8.288574 6.484623 5.646498 0.000000 3.165615 3.658093 2.040603 4.321539 3.558937 3.122104 5.527744 6.624642 8.357793 1.561863 6.240918 6.596351 2.999730 2.159019 6.049888 3.648217 7.448239 7.343884 5.850402 5.082385 0.967384 0.000000 2.099077 3.153379 2.857996 2.413449 0.965610 1.731143 3.973062 6.195964 7.506410 5.177276 4.906899 5.600934 2.921836 3.453253 5.113412 3.590490 6.845141 7.248954 5.521318 4.861348 4.407347 4.114878 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:.5611,-.0151,.4236;.2777,-1.1047,-.3987;.9912,1.0742,-.3149;-.5707,.3269,1.212;1.6343,-.445,1.3979;2.6826,-.4825,1.0148;-2.1482,.0032,.8757;-2.4897,-2.6855,-1.5783;-5.5029,1.6121,.3663;4.1086,1.8944,-1.8295;-2.9914,-.349,.4973;-3.6313,.3911,.2376;3.8902,-.4463,.531;3.9276,.1641,-.2604;-2.7479,-.9878,-.2908;4.3065,-1.2864,.3069;-4.6701,1.4873,-.1028;-4.6267,2.1432,-.8073;-2.1882,-1.795,-1.366;-1.2187,-1.8034,-1.293;3.577,1.1712,-1.4813;2.6615,1.4768,-1.4159;1.5754,-.0166,2.2613; 1.4515149 0.3614021 0.3528619 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= 2.54D-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 -783.902111480160 -783.902111480 1 7.815383976660e+02 -3.158961198910e+03 9.374816177139e+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= 2.82D+01 1.08D+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= 2.00D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.05D-05 8.21D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.16D-05. 49 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-10 9.36D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.67D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.909 -2.112 59.574 -1.680 -0.032 58.313 76.935 -2.052 71.836 -2.936 0.229 70.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2698S Wed Jun 28 10:34:44 2023 -24.79920 -24.78634 -24.77905 -19.34249 -19.31308 -19.30549 -19.29835 -19.28938 -19.26625 -7.01119 -1.34875 -1.30822 -1.29858 -1.24663 -1.21192 -1.19336 -1.18555 -1.17696 -1.15231 -0.76179 -0.75056 -0.73992 -0.73071 -0.71581 -0.70849 -0.70533 -0.68497 -0.66874 -0.64888 -0.64478 -0.59982 -0.58837 -0.56980 -0.56323 -0.55561 -0.55010 -0.54194 -0.53967 -0.53377 -0.52051 -0.51254 -0.49923 -0.49776 -0.49345 -0.48733 -0.46043 -0.13547 -0.12263 -0.10416 -0.09413 -0.07841 -0.05534 -0.04782 -0.04377 -0.03191 -0.02081 -0.00446 0.00184 0.00511 0.00995 0.02202 0.02533 0.03064 0.03458 0.03604 0.05026 0.05455 0.05749 0.06825 0.07084 0.07428 0.07696 0.08594 0.09027 0.09480 0.09974 0.11310 0.12659 0.13001 0.13807 0.13827 0.14373 0.14579 0.15155 0.16904 0.17157 0.18085 0.18356 0.19030 0.19647 0.20825 0.21644 0.23290 0.23853 0.24630 0.26519 0.28209 0.30918 0.31866 0.33772 0.34474 0.35506 0.36307 0.36868 0.37155 0.38296 0.38735 0.39265 0.39581 0.40336 0.41886 0.42713 0.44591 0.46189 0.47346 0.48664 0.51224 0.52124 0.52954 0.62751 0.74931 0.75729 0.77736 0.79420 0.79460 0.81501 0.82233 0.83591 0.84864 0.86705 0.87516 0.87775 0.88186 0.89833 0.90867 0.91578 0.92801 0.94705 0.96642 1.02674 1.05471 1.07281 1.09132 1.10074 1.12673 1.13279 1.14392 1.16710 1.18854 1.20050 1.21200 1.22443 1.23089 1.23791 1.24991 1.25848 1.26815 1.28145 1.28982 1.29505 1.30490 1.31274 1.31474 1.32434 1.33993 1.34663 1.36539 1.37632 1.39132 1.43462 1.44785 1.46251 1.48482 1.50741 1.52549 1.59247 1.61345 1.62952 1.67202 1.72450 1.75154 1.75755 1.77996 1.81776 1.85935 1.86769 1.87365 1.88145 1.88642 1.89933 1.90692 1.93293 1.96770 2.04682 2.07264 2.08346 2.09302 2.11075 2.14693 2.17797 2.18341 2.21168 2.25461 2.29300 2.33137 2.36610 2.39090 2.42875 2.47503 2.50807 2.52113 2.54355 2.58402 2.58834 2.61934 2.69324 2.88855 2.95598 2.96936 2.98328 2.99848 3.01972 3.03815 3.04285 3.08063 3.10771 3.13229 3.14186 3.15519 3.17055 3.18934 3.19839 3.30536 3.48191 3.50676 3.52452 3.55467 3.57532 3.63093 3.63279 3.65254 3.65928 3.67372 3.67837 3.69091 3.69549 3.70299 3.71410 3.72352 3.73762 3.74464 3.76070 3.78658 3.83741 3.86519 3.94803 4.10198 4.12308 4.23619 4.51629 4.53721 4.76613 4.79590 4.81890 4.84139 4.87324 4.91225 5.12012 5.13968 5.20210 5.22068 5.34283 5.46033 5.47921 5.50392 5.53696 5.58036 5.66987 5.75323 6.16525 6.17920 6.20211 6.27328 6.30244 6.34614 6.39132 6.49137 6.52486 14.40410 49.67934 49.71785 49.72383 49.73897 49.74942 49.77954 66.68672 66.69635 66.70621 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 0.967527 -0.366009 -0.347395 -0.463032 -0.772969 0.596391 0.388971 0.327286 0.330000 0.319388 -0.612849 0.560327 -0.657884 0.447513 0.484947 0.317385 -0.635604 0.324822 -0.601732 0.348056 -0.610348 0.317044 0.338164 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 0.967527 -0.366009 -0.347395 -0.463032 0.161587 0.821396 0.107014 0.019218 0.073610 0.026084 1.00000 -1.52076166e+00 2.70347918e-01 -2.83074581e-01 7.19086739e+01 -2.11179741e+00 5.95739802e+01 -1.68009844e+00 -3.21429257e-02 5.83126683e+01 -2.1182 -1.0764 -0.0009 -0.0004 -0.0003 1.4777 13.8912 19.2977 22.8514 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021115 1.507E-9 6.097E-6 0.1719823 0.1915124 -783.7105991 -783.7096549 -783.7812332 18.981934,0.2811734,-19.2631074,20.0749945,7.7217825,5.8905794 C01 [X(B1F3H13O6)] 1.2077025 0.8591078 0.5189642 2.2012174 0.1180556 0.0985144 0.0547983 1.7839235 0.0627631 0.1248063 0.068661 1.8278916 -0.8125425 0.1441671 -0.2561113 0.2254205 -0.6631608 0.2239604 -0.3199832 0.1952132 -0.6881397 -0.8986183 0.1280662 0.2072725 0.1858374 -0.5842332 -0.1626683 0.2533485 -0.1636842 -0.6337151 -1.1495354 -0.3931868 -0.0008608 -0.4272011 -0.7071188 0.0795498 0.0601017 0.1074267 -0.5527149 -1.2371227 -0.452806 -0.021636 -0.4876759 -0.7672518 -0.1706212 -0.0771295 -0.1494339 -0.8188697 1.4667633 0.6621368 -0.2583556 0.6753456 0.6401905 -0.1238157 -0.3506754 -0.1786175 0.3206763 0.9307673 0.1895626 0.2225867 0.1168734 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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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; 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=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF32 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 46 656.0585911152 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) -0.0195190650 0.000000 1.394178 0.000000 1.384527 2.294305 0.000000 1.421185 2.316026 2.308627 0.000000 1.511882 2.345962 2.378031 2.343569 0.000000 2.251363 2.858107 2.655546 3.358291 1.116779 0.000000 2.746826 2.955750 3.524273 1.645083 3.844541 4.857122 0.000000 4.521689 3.398297 5.277138 4.532450 5.557395 6.191081 3.656222 0.000000 6.278834 6.432867 6.551934 5.166586 7.499015 8.474111 3.755296 5.597387 0.000000 4.615948 5.071266 3.561513 5.796872 4.691598 3.971531 7.073998 8.035893 9.863164 0.000000 3.568923 3.472848 4.306565 2.612935 4.713497 5.699095 0.989077 3.165268 3.189184 7.801029 0.000000 4.216100 4.233443 4.705261 3.212544 5.456267 6.421188 1.660429 3.750490 2.238448 8.150936 1.012195 0.000000 3.358595 3.787885 3.381009 4.578366 2.416768 1.301405 6.064880 7.082757 9.617419 3.331457 6.882343 7.573588 0.000000 3.439951 3.866672 3.074642 4.736000 2.894908 1.895863 6.183197 7.144133 9.561624 2.342813 6.979254 7.578656 1.000158 0.000000 3.522178 3.029699 4.270033 2.954167 4.727529 5.608000 1.643949 2.146246 3.844714 7.595060 1.043316 1.720752 6.710593 6.774188 0.000000 3.957023 4.094215 4.117058 5.216315 3.006582 1.945423 6.606829 7.190238 10.228912 3.836805 7.360350 8.113400 0.964042 1.602948 7.085955 0.000000 5.468028 5.593398 5.680319 4.458659 6.762394 7.693520 3.085383 4.933925 0.963996 8.956081 2.559275 1.548116 8.798752 8.700318 3.139477 9.404276 0.000000 5.752133 5.896543 5.739930 4.881371 7.124712 7.977486 3.681737 5.336517 1.557965 8.798387 3.253838 2.270010 9.001900 8.797300 3.687859 9.633631 0.963612 0.000000 3.732229 2.737306 4.409781 3.710178 4.906473 5.578154 2.874120 0.963806 5.059313 7.312748 2.491558 3.071319 6.508816 6.516447 1.456281 6.726006 4.304510 4.665649 0.000000 3.051602 1.878041 3.757772 3.351634 4.150411 4.721312 2.971710 1.573183 5.724803 6.507010 2.909078 3.602617 5.591899 5.605521 2.001942 5.775392 4.914970 5.236999 0.972302 0.000000 3.759197 4.151840 2.838321 5.017037 3.830941 3.124908 6.300603 7.189509 9.276515 0.962691 7.026377 7.451357 2.600694 1.621008 6.788428 3.125646 8.367477 8.288574 6.484623 5.646498 0.000000 3.165615 3.658093 2.040603 4.321539 3.558937 3.122104 5.527744 6.624642 8.357793 1.561863 6.240918 6.596351 2.999730 2.159019 6.049888 3.648217 7.448239 7.343884 5.850402 5.082385 0.967384 0.000000 2.099077 3.153379 2.857996 2.413449 0.965610 1.731143 3.973062 6.195964 7.506410 5.177276 4.906899 5.600934 2.921836 3.453253 5.113412 3.590490 6.845141 7.248954 5.521318 4.861348 4.407347 4.114878 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:.5611,-.0151,.4236;.2777,-1.1047,-.3987;.9912,1.0742,-.3149;-.5707,.3269,1.212;1.6343,-.445,1.3979;2.6826,-.4825,1.0148;-2.1482,.0032,.8757;-2.4897,-2.6855,-1.5783;-5.5029,1.6121,.3663;4.1086,1.8944,-1.8295;-2.9914,-.349,.4973;-3.6313,.3911,.2376;3.8902,-.4463,.531;3.9276,.1641,-.2604;-2.7479,-.9878,-.2908;4.3065,-1.2864,.3069;-4.6701,1.4873,-.1028;-4.6267,2.1432,-.8073;-2.1882,-1.795,-1.366;-1.2187,-1.8034,-1.293;3.577,1.1712,-1.4813;2.6615,1.4768,-1.4159;1.5754,-.0166,2.2613; 1.4515149 0.3614021 0.3528619 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= 2.54D-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 -783.902111480157 -783.902111480 1 7.815383987698e+02 -3.158961197571e+03 9.374816152705e+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. PT34.400S Wed Jun 28 10:34:48 2023 -24.79920 -24.78634 -24.77905 -19.34249 -19.31308 -19.30549 -19.29835 -19.28938 -19.26625 -7.01119 -1.34875 -1.30822 -1.29858 -1.24663 -1.21192 -1.19336 -1.18555 -1.17696 -1.15231 -0.76179 -0.75056 -0.73992 -0.73071 -0.71581 -0.70849 -0.70533 -0.68497 -0.66874 -0.64888 -0.64478 -0.59982 -0.58837 -0.56980 -0.56323 -0.55561 -0.55010 -0.54194 -0.53967 -0.53377 -0.52051 -0.51254 -0.49923 -0.49776 -0.49345 -0.48733 -0.46043 -0.13547 -0.12263 -0.10416 -0.09413 -0.07841 -0.05534 -0.04782 -0.04377 -0.03191 -0.02081 -0.00446 0.00184 0.00511 0.00995 0.02202 0.02533 0.03064 0.03458 0.03604 0.05026 0.05455 0.05749 0.06825 0.07084 0.07428 0.07696 0.08594 0.09027 0.09480 0.09974 0.11310 0.12659 0.13001 0.13807 0.13827 0.14373 0.14579 0.15155 0.16904 0.17157 0.18085 0.18356 0.19030 0.19647 0.20825 0.21644 0.23290 0.23853 0.24630 0.26519 0.28209 0.30918 0.31866 0.33772 0.34474 0.35506 0.36307 0.36868 0.37155 0.38296 0.38735 0.39265 0.39581 0.40336 0.41886 0.42713 0.44591 0.46189 0.47346 0.48664 0.51224 0.52124 0.52954 0.62751 0.74931 0.75729 0.77736 0.79420 0.79460 0.81501 0.82233 0.83591 0.84864 0.86705 0.87516 0.87775 0.88186 0.89833 0.90867 0.91578 0.92801 0.94705 0.96642 1.02674 1.05471 1.07281 1.09132 1.10074 1.12673 1.13279 1.14392 1.16710 1.18854 1.20050 1.21200 1.22443 1.23089 1.23791 1.24991 1.25848 1.26815 1.28145 1.28982 1.29505 1.30490 1.31274 1.31474 1.32434 1.33993 1.34663 1.36539 1.37632 1.39132 1.43462 1.44785 1.46251 1.48482 1.50741 1.52549 1.59247 1.61345 1.62952 1.67202 1.72450 1.75154 1.75755 1.77996 1.81776 1.85935 1.86769 1.87365 1.88145 1.88642 1.89933 1.90692 1.93293 1.96770 2.04682 2.07264 2.08346 2.09302 2.11075 2.14693 2.17797 2.18341 2.21168 2.25461 2.29300 2.33137 2.36610 2.39090 2.42875 2.47503 2.50807 2.52113 2.54355 2.58402 2.58834 2.61934 2.69324 2.88855 2.95598 2.96936 2.98328 2.99848 3.01972 3.03815 3.04285 3.08063 3.10771 3.13229 3.14186 3.15519 3.17055 3.18934 3.19839 3.30536 3.48191 3.50676 3.52452 3.55467 3.57532 3.63093 3.63279 3.65254 3.65928 3.67372 3.67837 3.69091 3.69549 3.70299 3.71410 3.72352 3.73762 3.74464 3.76070 3.78658 3.83741 3.86519 3.94803 4.10198 4.12308 4.23619 4.51629 4.53721 4.76613 4.79590 4.81890 4.84139 4.87324 4.91225 5.12012 5.13968 5.20210 5.22068 5.34283 5.46033 5.47921 5.50392 5.53696 5.58036 5.66987 5.75323 6.16525 6.17920 6.20211 6.27328 6.30244 6.34614 6.39132 6.49137 6.52486 14.40410 49.67934 49.71785 49.72383 49.73897 49.74942 49.77954 66.68672 66.69635 66.70621 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 0.967527 -0.366009 -0.347395 -0.463032 -0.772969 0.596391 0.388971 0.327286 0.330000 0.319387 -0.612849 0.560327 -0.657884 0.447513 0.484947 0.317385 -0.635604 0.324822 -0.601732 0.348057 -0.610348 0.317044 0.338164 1.00000 -3.8654 0.6872 -0.7195 3.9914 22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878 44.1248 -15.8196 -28.3052 -7.5964 1.9147 -0.8878 -138.9693 -6.8753 11.0981 -29.0145 76.3228 -29.5844 8.6093 6.8940 -35.0700 -24.2371 -806.3716 -290.1147 -326.3088 -442.9085 -139.9294 23.0005 14.1070 16.9950 -3.5949 -142.3330 -439.1507 -81.9951 -73.6013 22.9777 37.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.828e-09 Dipole=1.2077028,0.8591072,0.5189641 Quadrupole=18.9819337,0.2811741,-19.2631078,20.0749971,7.7217805,5.8905776 PG=C01 [X(B1F3H13O6)] 0 -0.4685446378 -0.097586962 -0.510943381 0 0.1724051575 -1.0480823916 0.2824499184 0 -1.4099652795 0.6118632388 0.2152273013 0 0.4772356382 0.7822242273 -1.1035629402 0 -1.1317882405 -0.8298876343 -1.6553347861 0 -2.0924065438 -1.3545982634 -1.4337814812 0 1.9900365403 1.1264841195 -0.5565566452 0 3.2060665505 -1.4202196059 1.7679923161 0 4.2230398001 3.9431568465 0.5307776321 0 -4.7156028238 -0.1552135016 1.2963055849 0 2.8556099376 1.1270473635 -0.0779587908 0 3.0740222165 2.0343948665 0.3139016321 0 -3.238382698 -1.8926200235 -1.1322426784 0 -3.6253205226 -1.4512799909 -0.3224196067 0 2.8325132084 0.3600541943 0.6289338871 0 -3.2661285225 -2.8495811237 -1.0189653217 0 3.4835592479 3.4222648901 0.8641366241 0 3.0808335003 3.9118532468 1.5898519797 0 2.5699709707 -0.7256667652 1.5632974926 0 1.7164797946 -1.1384981512 1.3476708235 0 -3.8865842154 -0.5374861566 0.9907399802 0 -3.1964550663 0.1347408957 1.0782848827 0 -1.1730266709 -0.3219262167 -2.4755041771 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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; 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/ CONF32 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 46 656.0585911152 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) -0.0195190650 0.000000 1.394178 0.000000 1.384527 2.294305 0.000000 1.421185 2.316026 2.308627 0.000000 1.511882 2.345962 2.378031 2.343569 0.000000 2.251363 2.858107 2.655546 3.358291 1.116779 0.000000 2.746826 2.955750 3.524273 1.645083 3.844541 4.857122 0.000000 4.521689 3.398297 5.277138 4.532450 5.557395 6.191081 3.656222 0.000000 6.278834 6.432867 6.551934 5.166586 7.499015 8.474111 3.755296 5.597387 0.000000 4.615948 5.071266 3.561513 5.796872 4.691598 3.971531 7.073998 8.035893 9.863164 0.000000 3.568923 3.472848 4.306565 2.612935 4.713497 5.699095 0.989077 3.165268 3.189184 7.801029 0.000000 4.216100 4.233443 4.705261 3.212544 5.456267 6.421188 1.660429 3.750490 2.238448 8.150936 1.012195 0.000000 3.358595 3.787885 3.381009 4.578366 2.416768 1.301405 6.064880 7.082757 9.617419 3.331457 6.882343 7.573588 0.000000 3.439951 3.866672 3.074642 4.736000 2.894908 1.895863 6.183197 7.144133 9.561624 2.342813 6.979254 7.578656 1.000158 0.000000 3.522178 3.029699 4.270033 2.954167 4.727529 5.608000 1.643949 2.146246 3.844714 7.595060 1.043316 1.720752 6.710593 6.774188 0.000000 3.957023 4.094215 4.117058 5.216315 3.006582 1.945423 6.606829 7.190238 10.228912 3.836805 7.360350 8.113400 0.964042 1.602948 7.085955 0.000000 5.468028 5.593398 5.680319 4.458659 6.762394 7.693520 3.085383 4.933925 0.963996 8.956081 2.559275 1.548116 8.798752 8.700318 3.139477 9.404276 0.000000 5.752133 5.896543 5.739930 4.881371 7.124712 7.977486 3.681737 5.336517 1.557965 8.798387 3.253838 2.270010 9.001900 8.797300 3.687859 9.633631 0.963612 0.000000 3.732229 2.737306 4.409781 3.710178 4.906473 5.578154 2.874120 0.963806 5.059313 7.312748 2.491558 3.071319 6.508816 6.516447 1.456281 6.726006 4.304510 4.665649 0.000000 3.051602 1.878041 3.757772 3.351634 4.150411 4.721312 2.971710 1.573183 5.724803 6.507010 2.909078 3.602617 5.591899 5.605521 2.001942 5.775392 4.914970 5.236999 0.972302 0.000000 3.759197 4.151840 2.838321 5.017037 3.830941 3.124908 6.300603 7.189509 9.276515 0.962691 7.026377 7.451357 2.600694 1.621008 6.788428 3.125646 8.367477 8.288574 6.484623 5.646498 0.000000 3.165615 3.658093 2.040603 4.321539 3.558937 3.122104 5.527744 6.624642 8.357793 1.561863 6.240918 6.596351 2.999730 2.159019 6.049888 3.648217 7.448239 7.343884 5.850402 5.082385 0.967384 0.000000 2.099077 3.153379 2.857996 2.413449 0.965610 1.731143 3.973062 6.195964 7.506410 5.177276 4.906899 5.600934 2.921836 3.453253 5.113412 3.590490 6.845141 7.248954 5.521318 4.861348 4.407347 4.114878 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:.5611,-.0151,.4236;.2777,-1.1047,-.3987;.9912,1.0742,-.3149;-.5707,.3269,1.212;1.6343,-.445,1.3979;2.6826,-.4825,1.0148;-2.1482,.0032,.8757;-2.4897,-2.6855,-1.5783;-5.5029,1.6121,.3663;4.1086,1.8944,-1.8295;-2.9914,-.349,.4973;-3.6313,.3911,.2376;3.8902,-.4463,.531;3.9276,.1641,-.2604;-2.7479,-.9878,-.2908;4.3065,-1.2864,.3069;-4.6701,1.4873,-.1028;-4.6267,2.1432,-.8073;-2.1882,-1.795,-1.366;-1.2187,-1.8034,-1.293;3.577,1.1712,-1.4813;2.6615,1.4768,-1.4159;1.5754,-.0166,2.2613; 1.4515149 0.3614021 0.3528619 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= 2.54D-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 -783.902111480157 -783.902111480 1 7.815383987698e+02 -3.158961197571e+03 9.374816152705e+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. PT805.200S Wed Jun 28 10:36:43 2023 -24.79920 -24.78634 -24.77905 -19.34249 -19.31308 -19.30549 -19.29835 -19.28938 -19.26625 -7.01119 -1.34875 -1.30822 -1.29858 -1.24663 -1.21192 -1.19336 -1.18555 -1.17696 -1.15231 -0.76179 -0.75056 -0.73992 -0.73071 -0.71581 -0.70849 -0.70533 -0.68497 -0.66874 -0.64888 -0.64478 -0.59982 -0.58837 -0.56980 -0.56323 -0.55561 -0.55010 -0.54194 -0.53967 -0.53377 -0.52051 -0.51254 -0.49923 -0.49776 -0.49345 -0.48733 -0.46043 -0.13547 -0.12263 -0.10416 -0.09413 -0.07841 -0.05534 -0.04782 -0.04377 -0.03191 -0.02081 -0.00446 0.00184 0.00511 0.00995 0.02202 0.02533 0.03064 0.03458 0.03604 0.05026 0.05455 0.05749 0.06825 0.07084 0.07428 0.07696 0.08594 0.09027 0.09480 0.09974 0.11310 0.12659 0.13001 0.13807 0.13827 0.14373 0.14579 0.15155 0.16904 0.17157 0.18085 0.18356 0.19030 0.19647 0.20825 0.21644 0.23290 0.23853 0.24630 0.26519 0.28209 0.30918 0.31866 0.33772 0.34474 0.35506 0.36307 0.36868 0.37155 0.38296 0.38735 0.39265 0.39581 0.40336 0.41886 0.42713 0.44591 0.46189 0.47346 0.48664 0.51224 0.52124 0.52954 0.62751 0.74931 0.75729 0.77736 0.79420 0.79460 0.81501 0.82233 0.83591 0.84864 0.86705 0.87516 0.87775 0.88186 0.89833 0.90867 0.91578 0.92801 0.94705 0.96642 1.02674 1.05471 1.07281 1.09132 1.10074 1.12673 1.13279 1.14392 1.16710 1.18854 1.20050 1.21200 1.22443 1.23089 1.23791 1.24991 1.25848 1.26815 1.28145 1.28982 1.29505 1.30490 1.31274 1.31474 1.32434 1.33993 1.34663 1.36539 1.37632 1.39132 1.43462 1.44785 1.46251 1.48482 1.50741 1.52549 1.59247 1.61345 1.62952 1.67202 1.72450 1.75154 1.75755 1.77996 1.81776 1.85935 1.86769 1.87365 1.88145 1.88642 1.89933 1.90692 1.93293 1.96770 2.04682 2.07264 2.08346 2.09302 2.11075 2.14693 2.17797 2.18341 2.21168 2.25461 2.29300 2.33137 2.36610 2.39090 2.42875 2.47503 2.50807 2.52113 2.54355 2.58402 2.58834 2.61934 2.69324 2.88855 2.95598 2.96936 2.98328 2.99848 3.01972 3.03815 3.04285 3.08063 3.10771 3.13229 3.14186 3.15519 3.17055 3.18934 3.19839 3.30536 3.48191 3.50676 3.52452 3.55467 3.57532 3.63093 3.63279 3.65254 3.65928 3.67372 3.67837 3.69091 3.69549 3.70299 3.71410 3.72352 3.73762 3.74464 3.76070 3.78658 3.83741 3.86519 3.94803 4.10198 4.12308 4.23619 4.51629 4.53721 4.76613 4.79590 4.81890 4.84139 4.87324 4.91225 5.12012 5.13968 5.20210 5.22068 5.34283 5.46033 5.47921 5.50392 5.53696 5.58036 5.66987 5.75323 6.16525 6.17920 6.20211 6.27328 6.30244 6.34614 6.39132 6.49137 6.52486 14.40410 49.67934 49.71785 49.72383 49.73897 49.74942 49.77954 66.68672 66.69635 66.70621 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 0.967527 -0.366009 -0.347395 -0.463032 -0.772969 0.596391 0.388971 0.327286 0.330000 0.319387 -0.612849 0.560327 -0.657884 0.447513 0.484947 0.317385 -0.635604 0.324822 -0.601732 0.348057 -0.610348 0.317044 0.338164 1.00000 -3.8654 0.6872 -0.7195 3.9914 22.6152 -37.3292 -49.8147 -7.5964 1.9147 -0.8878 44.1248 -15.8196 -28.3052 -7.5964 1.9147 -0.8878 -138.9693 -6.8753 11.0981 -29.0145 76.3228 -29.5844 8.6093 6.8940 -35.0700 -24.2371 -806.3716 -290.1147 -326.3088 -442.9085 -139.9294 23.0005 14.1070 16.9950 -3.5949 -142.3330 -439.1507 -81.9951 -73.6013 22.9777 37.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.828e-09 Dipole=1.2077028,0.8591072,0.5189641 Quadrupole=18.9819337,0.2811741,-19.2631078,20.0749971,7.7217805,5.8905776 PG=C01 [X(B1F3H13O6)] 0 -0.4685446378 -0.097586962 -0.510943381 0 0.1724051575 -1.0480823916 0.2824499184 0 -1.4099652795 0.6118632388 0.2152273013 0 0.4772356382 0.7822242273 -1.1035629402 0 -1.1317882405 -0.8298876343 -1.6553347861 0 -2.0924065438 -1.3545982634 -1.4337814812 0 1.9900365403 1.1264841195 -0.5565566452 0 3.2060665505 -1.4202196059 1.7679923161 0 4.2230398001 3.9431568465 0.5307776321 0 -4.7156028238 -0.1552135016 1.2963055849 0 2.8556099376 1.1270473635 -0.0779587908 0 3.0740222165 2.0343948665 0.3139016321 0 -3.238382698 -1.8926200235 -1.1322426784 0 -3.6253205226 -1.4512799909 -0.3224196067 0 2.8325132084 0.3600541943 0.6289338871 0 -3.2661285225 -2.8495811237 -1.0189653217 0 3.4835592479 3.4222648901 0.8641366241 0 3.0808335003 3.9118532468 1.5898519797 0 2.5699709707 -0.7256667652 1.5632974926 0 1.7164797946 -1.1384981512 1.3476708235 0 -3.8865842154 -0.5374861566 0.9907399802 0 -3.1964550663 0.1347408957 1.0782848827 0 -1.1730266709 -0.3219262167 -2.4755041771 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:-.4685,-.0976,-.5109;.1724,-1.0481,.2824;-1.41,.6119,.2152;.4772,.7822,-1.1036;-1.1318,-.8299,-1.6553;-2.0924,-1.3546,-1.4338;1.99,1.1265,-.5566;3.2061,-1.4202,1.768;4.223,3.9432,.5308;-4.7156,-.1552,1.2963;2.8556,1.127,-.078;3.074,2.0344,.3139;-3.2384,-1.8926,-1.1322;-3.6253,-1.4513,-.3224;2.8325,.3601,.6289;-3.2661,-2.8496,-1.019;3.4836,3.4223,.8641;3.0808,3.9119,1.5899;2.57,-.7257,1.5633;1.7165,-1.1385,1.3477;-3.8866,-.5375,.9907;-3.1965,.1347,1.0783;-1.173,-.3219,-2.4755; 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/ CONF32 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 46 656.0585911152 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) -0.0195190650 0.000000 1.394178 0.000000 1.384527 2.294305 0.000000 1.421185 2.316026 2.308627 0.000000 1.511882 2.345962 2.378031 2.343569 0.000000 2.251363 2.858107 2.655546 3.358291 1.116779 0.000000 2.746826 2.955750 3.524273 1.645083 3.844541 4.857122 0.000000 4.521689 3.398297 5.277138 4.532450 5.557395 6.191081 3.656222 0.000000 6.278834 6.432867 6.551934 5.166586 7.499015 8.474111 3.755296 5.597387 0.000000 4.615948 5.071266 3.561513 5.796872 4.691598 3.971531 7.073998 8.035893 9.863164 0.000000 3.568923 3.472848 4.306565 2.612935 4.713497 5.699095 0.989077 3.165268 3.189184 7.801029 0.000000 4.216100 4.233443 4.705261 3.212544 5.456267 6.421188 1.660429 3.750490 2.238448 8.150936 1.012195 0.000000 3.358595 3.787885 3.381009 4.578366 2.416768 1.301405 6.064880 7.082757 9.617419 3.331457 6.882343 7.573588 0.000000 3.439951 3.866672 3.074642 4.736000 2.894908 1.895863 6.183197 7.144133 9.561624 2.342813 6.979254 7.578656 1.000158 0.000000 3.522178 3.029699 4.270033 2.954167 4.727529 5.608000 1.643949 2.146246 3.844714 7.595060 1.043316 1.720752 6.710593 6.774188 0.000000 3.957023 4.094215 4.117058 5.216315 3.006582 1.945423 6.606829 7.190238 10.228912 3.836805 7.360350 8.113400 0.964042 1.602948 7.085955 0.000000 5.468028 5.593398 5.680319 4.458659 6.762394 7.693520 3.085383 4.933925 0.963996 8.956081 2.559275 1.548116 8.798752 8.700318 3.139477 9.404276 0.000000 5.752133 5.896543 5.739930 4.881371 7.124712 7.977486 3.681737 5.336517 1.557965 8.798387 3.253838 2.270010 9.001900 8.797300 3.687859 9.633631 0.963612 0.000000 3.732229 2.737306 4.409781 3.710178 4.906473 5.578154 2.874120 0.963806 5.059313 7.312748 2.491558 3.071319 6.508816 6.516447 1.456281 6.726006 4.304510 4.665649 0.000000 3.051602 1.878041 3.757772 3.351634 4.150411 4.721312 2.971710 1.573183 5.724803 6.507010 2.909078 3.602617 5.591899 5.605521 2.001942 5.775392 4.914970 5.236999 0.972302 0.000000 3.759197 4.151840 2.838321 5.017037 3.830941 3.124908 6.300603 7.189509 9.276515 0.962691 7.026377 7.451357 2.600694 1.621008 6.788428 3.125646 8.367477 8.288574 6.484623 5.646498 0.000000 3.165615 3.658093 2.040603 4.321539 3.558937 3.122104 5.527744 6.624642 8.357793 1.561863 6.240918 6.596351 2.999730 2.159019 6.049888 3.648217 7.448239 7.343884 5.850402 5.082385 0.967384 0.000000 2.099077 3.153379 2.857996 2.413449 0.965610 1.731143 3.973062 6.195964 7.506410 5.177276 4.906899 5.600934 2.921836 3.453253 5.113412 3.590490 6.845141 7.248954 5.521318 4.861348 4.407347 4.114878 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:.5611,-.0151,.4236;.2777,-1.1047,-.3987;.9912,1.0742,-.3149;-.5707,.3269,1.212;1.6343,-.445,1.3979;2.6826,-.4825,1.0148;-2.1482,.0032,.8757;-2.4897,-2.6855,-1.5783;-5.5029,1.6121,.3663;4.1086,1.8944,-1.8295;-2.9914,-.349,.4973;-3.6313,.3911,.2376;3.8902,-.4463,.531;3.9276,.1641,-.2604;-2.7479,-.9878,-.2908;4.3065,-1.2864,.3069;-4.6701,1.4873,-.1028;-4.6267,2.1432,-.8073;-2.1882,-1.795,-1.366;-1.2187,-1.8034,-1.293;3.577,1.1712,-1.4813;2.6615,1.4768,-1.4159;1.5754,-.0166,2.2613; 1.4515149 0.3614021 0.3528619 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= 5.42D-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 -783.907472556084 -783.925892811235 -0.018420255151 -783.944477400027 -0.018584588792 -783.944662933856 -0.000185533830 -783.944674786555 -0.000011852699 -783.944675781796 -0.000000995240 -783.944675830531 -0.000000048736 -783.944675840035 -0.000000009504 -783.944675840111 -0.000000000076 -783.944675840 9 7.814140787554e+02 -3.159095751764e+03 9.376979251178e+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. PT878.200S Wed Jun 28 10:38:34 2023 -24.79701 -24.78387 -24.77655 -19.34148 -19.31098 -19.30484 -19.29749 -19.28885 -19.26546 -7.00001 -1.34436 -1.30460 -1.29466 -1.24481 -1.20938 -1.19188 -1.18359 -1.17512 -1.15043 -0.75954 -0.74826 -0.73675 -0.72798 -0.71419 -0.70614 -0.70358 -0.68232 -0.66572 -0.64540 -0.64141 -0.59883 -0.58712 -0.56868 -0.56158 -0.55413 -0.54906 -0.54133 -0.53884 -0.53248 -0.51969 -0.51148 -0.49885 -0.49823 -0.49347 -0.48738 -0.46058 -0.13537 -0.12272 -0.10437 -0.09445 -0.07877 -0.05661 -0.04917 -0.04467 -0.03270 -0.02194 -0.00615 0.00010 0.00339 0.00746 0.02017 0.02380 0.02875 0.03322 0.03382 0.04805 0.05013 0.05482 0.06381 0.06853 0.07164 0.07374 0.08145 0.08670 0.08984 0.09244 0.10603 0.11911 0.12606 0.13148 0.13434 0.14001 0.14399 0.14614 0.16323 0.16636 0.17174 0.17962 0.18131 0.19098 0.20229 0.20998 0.21543 0.22618 0.23525 0.24814 0.26442 0.27458 0.28252 0.29756 0.30747 0.31625 0.32443 0.33927 0.34402 0.34963 0.35082 0.36119 0.36635 0.37336 0.37675 0.38975 0.40190 0.40359 0.41384 0.42192 0.44307 0.45240 0.46074 0.46468 0.47810 0.48997 0.49838 0.51017 0.52102 0.54094 0.55376 0.56318 0.57183 0.58169 0.59684 0.59700 0.60769 0.63232 0.63594 0.65420 0.66593 0.67217 0.68226 0.68543 0.70527 0.72526 0.73511 0.74204 0.74815 0.76414 0.77188 0.78007 0.79139 0.81825 0.82605 0.83390 0.83602 0.85104 0.86274 0.86498 0.87619 0.88754 0.89273 0.89967 0.91305 0.92424 0.92640 0.93765 0.95335 0.96119 0.96494 0.97816 0.99017 0.99352 1.00186 1.01008 1.01528 1.02955 1.03865 1.04453 1.05298 1.06656 1.07849 1.07955 1.09873 1.10357 1.11093 1.11317 1.11932 1.13274 1.14174 1.15364 1.18002 1.18520 1.19040 1.20295 1.20627 1.21758 1.24008 1.25245 1.25450 1.26218 1.26671 1.27220 1.28867 1.30311 1.32225 1.32775 1.33654 1.34092 1.35578 1.36601 1.37374 1.38881 1.40353 1.41081 1.42406 1.43528 1.43759 1.45799 1.48057 1.49085 1.50402 1.52036 1.52641 1.54317 1.55518 1.55914 1.57188 1.58787 1.61552 1.63942 1.64746 1.65747 1.67316 1.68832 1.72553 1.76190 1.78627 1.80645 1.84294 1.86407 1.91549 1.96358 1.98324 2.00545 2.06129 2.08297 2.09945 2.12222 2.14795 2.19424 2.19933 2.34882 2.36533 2.43786 2.48835 2.54349 2.54358 2.56456 2.58139 2.58893 2.60115 2.63037 2.63628 2.65601 2.66374 2.69015 2.72597 2.75562 2.76936 2.80696 2.81488 2.85248 2.89099 2.95258 2.98228 3.01184 3.02712 3.05422 3.08100 3.08485 3.11180 3.11934 3.12282 3.14452 3.16282 3.16704 3.17466 3.19107 3.21275 3.23506 3.24968 3.26184 3.26550 3.27979 3.28465 3.29551 3.32122 3.33367 3.34995 3.36140 3.38118 3.38240 3.44246 3.45539 3.54006 3.60940 3.62414 3.65820 3.66353 3.67027 3.77317 3.81550 3.82018 3.83105 3.84918 3.84962 3.85108 3.91393 3.93715 3.94363 3.95411 3.97355 4.01120 4.08103 4.10084 4.11513 4.17526 4.18991 4.19866 4.20581 4.23245 4.34622 4.41069 4.44711 4.47256 4.48914 4.49912 4.52316 4.53708 4.54137 4.56183 4.58019 4.58641 4.60100 4.61233 4.61925 4.65283 4.66151 4.68046 4.70230 4.72320 4.73238 4.77347 4.80299 4.81036 4.82172 4.85437 4.86764 4.88426 4.89557 4.90671 4.93501 4.94573 4.96880 4.97667 4.98790 4.99421 5.03422 5.04727 5.06489 5.06815 5.07409 5.07587 5.09077 5.10262 5.11153 5.12574 5.13900 5.15310 5.18254 5.18762 5.22249 5.25181 5.26147 5.28594 5.29387 5.30165 5.30969 5.32557 5.32970 5.37239 5.38879 5.39234 5.40556 5.42692 5.45376 5.46625 5.47011 5.53214 5.56236 5.57943 5.60012 5.61588 5.62581 5.64076 5.64810 5.65206 5.68999 5.69465 5.77426 5.98556 6.26585 6.32335 6.36091 6.37163 6.41686 6.45940 6.50871 6.51409 6.51784 6.52248 6.52775 6.54238 6.56603 6.57135 6.59113 6.62385 6.64780 6.69113 6.75185 6.75516 6.76356 6.79619 6.83124 6.84659 6.85594 6.86109 6.87777 6.89549 6.90604 6.91242 6.95851 6.97260 7.02526 7.04284 7.10321 7.20982 7.22900 7.29908 7.31970 7.35075 7.55592 7.89653 7.91303 14.16020 14.17312 14.20270 14.22118 14.23143 14.23304 14.24065 14.25392 14.26925 14.27680 14.28018 14.29762 14.30003 14.30407 14.31421 14.34187 14.37513 14.43359 14.51981 14.52507 14.53430 14.54983 14.61929 14.66284 14.75903 14.80797 14.85244 14.89393 14.92148 14.94376 15.86246 19.19877 19.20915 19.21752 19.23482 19.24544 19.25418 19.26980 19.29410 19.33930 19.39953 19.40258 19.43612 19.46258 19.50433 19.51289 49.78948 49.84401 49.84744 49.88361 49.89115 49.97685 66.84279 66.93020 66.95855 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 1.183659 -0.426422 -0.447721 -0.403983 -0.870705 0.674305 0.404373 0.269410 0.258695 0.264338 -0.682780 0.562917 -0.669078 0.482477 0.584275 0.256321 -0.494867 0.252620 -0.609331 0.380762 -0.575989 0.334026 0.272698 1.00000 -3.8277 0.6193 -0.6639 3.9339 22.8536 -37.5516 -49.2514 -7.4541 1.9244 -0.8031 44.1701 -16.2351 -27.9350 -7.4541 1.9244 -0.8031 -135.2585 -6.9755 10.9088 -28.6225 73.7671 -28.7386 8.5032 6.5650 -34.1542 -23.8870 -808.9865 -293.2114 -324.4618 -430.4925 -138.7573 22.4670 13.9918 17.0028 -2.9544 -148.9925 -433.4276 -82.7837 -71.4915 23.1434 37.1103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446758 RMSD=8.884e-09 Dipole=1.2085447,0.8313133,0.493702 Quadrupole=19.028064,-0.0266001,-19.0014639,20.1496999,7.739654,5.7773402 PG=C01 [X(B1F3H13O6)] 0 -0.4685446378 -0.097586962 -0.510943381 0 0.1724051575 -1.0480823916 0.2824499184 0 -1.4099652795 0.6118632388 0.2152273013 0 0.4772356382 0.7822242273 -1.1035629402 0 -1.1317882405 -0.8298876343 -1.6553347861 0 -2.0924065438 -1.3545982634 -1.4337814812 0 1.9900365403 1.1264841195 -0.5565566452 0 3.2060665505 -1.4202196059 1.7679923161 0 4.2230398001 3.9431568465 0.5307776321 0 -4.7156028238 -0.1552135016 1.2963055849 0 2.8556099376 1.1270473635 -0.0779587908 0 3.0740222165 2.0343948665 0.3139016321 0 -3.238382698 -1.8926200235 -1.1322426784 0 -3.6253205226 -1.4512799909 -0.3224196067 0 2.8325132084 0.3600541943 0.6289338871 0 -3.2661285225 -2.8495811237 -1.0189653217 0 3.4835592479 3.4222648901 0.8641366241 0 3.0808335003 3.9118532468 1.5898519797 0 2.5699709707 -0.7256667652 1.5632974926 0 1.7164797946 -1.1384981512 1.3476708235 0 -3.8865842154 -0.5374861566 0.9907399802 0 -3.1964550663 0.1347408957 1.0782848827 0 -1.1730266709 -0.3219262167 -2.4755041771