Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF80 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:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5265;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.043,1.371;-1.4889,-.0364,-2.3062; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141302/Gau-25457.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141302/" 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/ CONF80 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 1.3825 1.3699 1.4108 1.5179 1.5359 1.1378 0.9682 1.2558 1.0006 0.9657 0.9607 0.962 1.0194 1.0351 1.5166 1.0062 0.9644 1.5757 1.4771 0.9615 0.9628 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 112.1866 110.806 106.2177 109.6155 111.378 106.4497 127.628 115.2423 116.1716 112.3884 110.8256 107.9016 112.6057 109.751 113.9399 109.0212 123.5896 107.5933 120.4422 108.2631 106.0998 117.6095 113.1842 107.3941 119.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5265 180.2703 172.8461 172.383 179.7198 179.54 184.1708 178.9719 181.0833 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 -22.721 101.6312 -137.7903 60.6507 -164.8503 -61.774 72.725 178.7884 -46.7126 -122.2527 -0.4133 33.4804 -88.4378 -101.2721 136.8097 98.6023 -116.1725 -23.1471 122.0782 1.2314 120.1652 121.8923 -119.174 1.6716 128.6172 125.5806 -107.4738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 655.1812975140 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= 2.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 34 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00063 0.00142 0.00183 0.00196 0.00327 0.00633 0.00905 0.01549 0.01697 0.01780 0.02070 0.02199 0.02384 0.02678 0.02934 0.03175 0.03259 0.03685 0.04059 0.04962 0.05117 0.05422 0.06765 0.07356 0.08227 0.10295 0.10758 0.11140 0.11758 0.12140 0.12454 0.12761 0.13058 0.13905 0.14207 0.14405 0.15894 0.16088 0.16250 0.16409 0.17625 0.20398 0.25087 0.26819 0.27465 0.39798 0.41324 0.43525 0.46098 0.46471 0.48131 0.49796 0.53406 0.54143 0.54599 0.54873 0.55119 0.55240 0.55695 0.55911 0.67237 1.63665 -4.83177642e-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 2.63460 2.61656 2.68560 2.85681 3.10936 2.11081 1.82471 2.45869 1.86901 1.83746 1.82095 1.82812 1.91281 1.97161 2.92527 1.89019 1.82178 3.06233 2.75185 1.82168 1.82133 1.81923 1.94264 1.93201 1.87792 1.93256 1.92507 1.85072 2.21887 2.04327 1.99016 1.95956 1.95715 1.88372 1.98426 1.92360 2.05165 1.90899 2.23005 1.88235 2.17058 1.90980 1.89695 2.15884 1.92813 1.88566 2.23881 3.07823 2.87800 3.19488 2.88459 2.98001 3.11404 3.13168 3.16904 3.13048 3.16186 -0.42202 1.74104 -2.45383 1.36289 -2.58260 -0.75912 1.57858 -2.85233 -0.51463 -1.96609 0.17341 0.37928 -1.81944 -1.94367 2.14079 1.21541 -1.95664 -0.95437 2.15677 0.10184 2.35003 2.23997 -1.79502 0.08623 2.41169 2.30974 -1.64799 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00006 0.00004 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00013 -0.00002 0.00002 0.00001 0.00005 -0.00003 0.00001 -0.00007 0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00009 0.00001 -0.00014 0.00008 -0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 -0.00000 -0.00001 -0.00011 -0.00004 -0.00002 0.00009 0.00011 0.00011 -0.00030 -0.00028 -0.00030 -0.00028 -0.00030 -0.00028 -0.00012 -0.00011 0.00013 0.00019 0.00011 0.00018 -0.00114 0.00004 -0.00116 0.00003 0.00008 0.00005 0.00013 0.00010 -0.00003 0.00009 -0.00007 0.00005 0.00002 -0.00001 -0.00000 0.00001 0.00008 0.00002 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00010 -0.00002 -0.00000 0.00011 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00003 -0.00004 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00000 -0.00001 0.00004 0.00004 0.00014 -0.00001 -0.00001 0.00002 0.00019 0.00021 0.00022 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00013 0.00008 0.00003 0.00011 0.00006 0.00008 0.00000 0.00009 0.00001 -0.00006 -0.00010 -0.00009 -0.00013 -0.00004 0.00006 0.00003 0.00014 0.00001 -0.00001 -0.00003 0.00004 0.00010 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00013 -0.00003 -0.00000 0.00017 0.00006 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00011 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00000 0.00003 -0.00001 -0.00000 0.00009 0.00003 -0.00022 0.00011 -0.00001 0.00005 -0.00002 -0.00009 0.00006 -0.00003 -0.00001 0.00004 0.00013 -0.00012 -0.00005 0.00000 0.00028 0.00032 0.00033 -0.00034 -0.00032 -0.00033 -0.00031 -0.00034 -0.00032 -0.00015 -0.00024 0.00021 0.00023 0.00022 0.00023 -0.00106 0.00004 -0.00107 0.00004 0.00002 -0.00004 0.00003 -0.00003 -0.00007 0.00015 -0.00004 0.00019 2.63461 2.61654 2.68557 2.85684 3.10946 2.11080 1.82471 2.45871 1.86900 1.83744 1.82096 1.82812 1.91277 1.97159 2.92541 1.89016 1.82178 3.06250 2.75191 1.82168 1.82133 1.81923 1.94266 1.93202 1.87787 1.93257 1.92507 1.85073 2.21898 2.04323 1.99015 1.95961 1.95718 1.88372 1.98423 1.92356 2.05170 1.90899 2.23008 1.88234 2.17057 1.90989 1.89698 2.15862 1.92824 1.88566 2.23886 3.07821 2.87791 3.19495 2.88456 2.98000 3.11408 3.13181 3.16892 3.13044 3.16186 -0.42174 1.74135 -2.45350 1.36255 -2.58292 -0.75945 1.57827 -2.85267 -0.51495 -1.96624 0.17317 0.37950 -1.81922 -1.94345 2.14103 1.21435 -1.95659 -0.95544 2.15681 0.10185 2.34999 2.24000 -1.79505 0.08616 2.41184 2.30970 -1.64780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001174 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.863099e-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 1.3846 1.4212 1.5118 1.6454 1.117 0.9656 1.3011 0.989 0.9723 0.9636 0.9674 1.0122 1.0433 1.548 1.0002 0.964 1.6205 1.4562 0.964 0.9638 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 111.3051 110.6958 107.5966 110.7277 110.2985 106.0384 127.1318 117.0707 114.028 112.2745 112.1363 107.9291 113.6899 110.2139 117.5508 109.3771 127.7723 107.8505 124.3649 109.4233 108.6875 123.6924 110.4735 108.0406 128.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 3 1 1 10 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.897 183.0533 165.2746 170.742 178.4212 179.4322 181.5726 179.3635 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 -24.18 99.754 -140.5943 78.0876 -147.9719 -43.4943 90.4462 -163.4266 -29.486 -112.6486 9.9359 21.7312 -104.2464 -111.3641 122.6584 69.6378 -112.107 -54.6811 123.574 5.8348 134.6469 128.3408 -102.8472 4.9406 138.1794 132.3383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194148152 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:-.4775,-.013,-.4315;.1321,-1.0519,.2471;-1.3392,.6915,.367;.4851,.8621,-.9774;-1.2021,-.6423,-1.6075;-2.0062,-1.3992,-1.3333;1.9381,1.0604,-.5207;1.7693,-.926,1.7096;3.4082,3.811,1.4103;-3.364,-.3702,1.4457;2.8518,1.0706,-.113;3.1069,2.0127,.1812;-2.9146,-2.1834,-.9635;-3.3213,-1.852,-.1049;2.8584,.3938,.6701;-2.6199,-3.0935,-.8409;3.4809,3.4413,.5266;4.2256,3.8682,.0934;2.6724,-.5877,1.7583;3.2469,-1.3603,1.7653;-3.8182,-1.1922,1.2369;-4.759,-1.0429,1.371;-1.4888,-.0364,-2.3062; 0.000000 1.382475 0.000000 1.369885 2.284325 0.000000 1.410799 2.299385 2.272561 0.000000 1.517853 2.321040 2.386700 2.346699 0.000000 2.252015 2.681487 2.776110 3.383321 1.137840 0.000000 2.644850 2.883221 3.415377 1.535906 3.733787 4.718841 0.000000 3.235088 2.198908 3.752476 3.473615 4.462353 4.872076 2.991413 0.000000 5.754429 5.977712 5.775521 4.789659 7.084701 7.999264 3.668195 5.021406 0.000000 3.461746 3.758162 2.527979 4.712278 3.750934 3.259575 5.833177 5.170020 7.959003 0.000000 3.515683 3.468697 4.235401 2.528210 4.647798 5.584772 1.000599 2.912118 3.184241 6.568276 0.000000 4.162511 4.271478 4.641910 3.088616 5.368011 6.330730 1.662999 3.572319 2.198917 7.010673 1.019368 0.000000 3.306520 3.468111 3.537979 4.564370 2.392166 1.255757 5.853799 5.537558 9.030201 3.048563 6.675601 7.428025 0.000000 3.402312 3.562249 3.258954 4.755649 2.865652 1.855600 6.026282 5.483013 8.924700 2.145188 6.830014 7.505919 1.006166 0.000000 3.536570 3.114791 4.219024 2.926777 4.769585 5.558151 1.646035 2.002146 3.539373 6.316943 1.035127 1.709325 6.529784 6.620637 0.000000 3.774508 3.595176 4.174383 5.030573 2.933655 1.868098 6.175180 5.519763 9.438068 3.632958 6.914464 7.740416 0.964386 1.604652 6.667568 0.000000 5.340352 5.610863 5.551600 4.229526 6.569680 7.549706 3.024230 4.837672 0.960704 7.888324 2.534756 1.516616 8.646410 8.642213 3.113786 9.044004 0.000000 6.120369 6.402219 6.413544 4.916774 7.259343 8.283532 3.673408 5.624125 1.551077 8.797486 3.123542 2.168475 9.419244 9.471861 3.778064 9.808165 0.961501 0.000000 3.879121 2.992120 4.434517 3.790774 5.132609 5.666231 2.906757 0.965705 4.473313 6.048468 2.506783 3.072167 6.416312 6.402713 1.477140 6.406551 4.289969 5.003961 0.000000 4.529069 3.478885 5.215095 4.482046 5.628985 6.099055 3.577498 1.541169 5.185908 6.692316 3.097341 3.729112 6.788814 6.846971 2.104062 6.649540 4.964339 5.575889 0.962783 0.000000 3.915937 4.074781 3.232709 5.257527 3.903438 3.151498 6.426379 5.613709 8.790980 0.962009 7.171588 7.703386 2.576988 1.575702 6.885741 3.060761 8.674719 9.571743 6.539532 7.086841 0.000000 4.758289 5.018513 3.963761 6.053494 4.656525 3.875265 7.270065 6.538052 9.500743 1.550508 8.037037 8.521988 3.186275 2.213571 7.783320 3.697683 9.419010 10.318686 7.455419 8.021889 0.961943 0.000000 2.130192 3.190247 2.774587 2.543565 0.968223 1.752530 4.016835 5.247202 7.252265 4.207625 4.987695 5.613057 2.906085 3.391126 5.286048 3.573814 6.694601 7.325264 5.842966 6.384156 4.394915 5.022825 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:.5181,-.4291,-.2036;.4156,.9168,-.5024;.8638,-.6437,1.1045;-.6897,-1.0995,-.4903;1.5596,-.9956,-1.1513;2.5976,-.5383,-1.0611;-2.0975,-.4936,-.5904;-1.2118,2.2941,.0358;-4.8687,-.6559,1.8074;3.0407,.1863,2.0859;-2.9396,.0456,-.6269;-3.6374,-.3283,.0152;3.7309,-.0303,-.8756;3.8502,.1881,.0993;-2.696,1.0303,-.4205;3.8941,.7638,-1.3979;-4.6753,-.9658,.9189;-5.4899,-1.3202,.5509;-2.1674,2.3675,-.0826;-2.3038,3.0755,-.7206;3.8479,.4742,1.6488;4.5879,.1763,2.1863;1.5872,-1.9604,-1.2282; 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0.000000 1.394169 0.000000 1.384621 2.294262 0.000000 1.421160 2.315996 2.308629 0.000000 1.511757 2.345945 2.378003 2.343557 0.000000 2.251672 2.858478 2.655905 3.358598 1.116992 0.000000 2.747757 2.958307 3.522688 1.645401 3.846783 4.859384 0.000000 3.049661 1.877318 3.755094 3.348860 4.149668 4.721382 2.971264 0.000000 5.751985 5.897994 5.735909 4.883004 7.125149 7.977047 3.681845 5.236988 0.000000 3.164989 3.657476 2.040162 4.320976 3.557900 3.121208 5.525855 5.080260 7.337598 0.000000 3.569494 3.475211 4.304312 2.612983 4.715785 5.701417 0.989036 2.908998 3.253700 6.238271 0.000000 4.216435 4.235549 4.702248 3.213334 5.457990 6.422629 1.660492 3.602653 2.269836 6.592385 1.012215 0.000000 3.358737 3.788165 3.381356 4.578426 2.416655 1.301081 6.066584 5.592253 9.000082 2.999203 6.884090 7.574186 0.000000 3.439841 3.866660 3.074695 4.735837 2.894555 1.895425 6.183760 5.605204 8.793710 2.158380 6.979599 7.577694 1.000244 0.000000 3.522014 3.031396 4.267504 2.953207 4.729024 5.609762 1.643790 2.001933 3.687968 6.047217 1.043331 1.720974 6.712000 6.774325 0.000000 3.956724 4.093960 4.117029 5.215984 3.006165 1.944868 6.608787 5.775925 9.632138 3.647510 7.362489 8.114406 0.964046 1.603040 7.087708 0.000000 5.468073 5.595178 5.676608 4.459935 6.763446 7.693940 3.085346 4.915101 0.963608 7.442787 2.559163 1.547988 8.798001 8.697822 3.139711 9.403956 0.000000 6.279205 6.434820 6.548570 5.168082 7.500670 8.475149 3.755308 5.724857 1.557981 8.352617 3.189056 2.238343 9.617265 9.559622 3.844820 10.229235 0.963992 0.000000 3.730850 2.737313 4.406938 3.708086 4.906454 5.578689 2.873772 0.972340 4.665989 5.847720 2.491493 3.071554 6.509356 6.516021 1.456216 6.726779 4.304988 5.059623 0.000000 4.520125 3.397756 5.274383 4.529996 5.557351 6.191757 3.655880 1.573183 5.337214 6.622179 3.165359 3.750997 7.083622 7.144050 2.146308 7.191394 4.934805 5.598097 0.963807 0.000000 3.758908 4.151574 2.838228 5.016751 3.830237 3.124204 6.299605 5.645278 8.282727 0.967400 7.024749 7.448276 2.600329 1.620516 6.786778 3.125190 8.362686 9.272031 6.482871 7.188048 0.000000 4.615374 5.070949 3.561030 5.796201 4.690536 3.970484 7.072141 6.505673 8.790967 1.561884 7.798477 8.146711 3.330795 2.342125 7.592719 3.836346 8.949817 9.857111 7.310690 8.034230 0.962695 0.000000 2.099178 3.153295 2.858600 2.413515 0.965596 1.731385 3.974870 4.860089 7.249741 4.114587 4.908799 5.602545 2.921856 3.453317 5.114428 3.590143 6.846333 7.508246 5.520834 6.195367 4.407289 5.176777 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:.5613,.0197,-.4242;.2789,1.105,.404;.989,-1.0745,.3087;-.5705,-.3162,-1.2154;1.6359,.4531,-1.3951;2.6843,.4868,-1.0111;-2.1489,.0016,-.8766;-1.2185,1.7968,1.3006;-4.624,-2.1497,.7972;2.6578,-1.4853,1.408;-2.9921,.3508,-.4954;-3.631,-.3913,-.2392;3.8912,.4461,-.5269;3.9269,-.1688,.2612;-2.7482,.9858,.2957;4.3083,1.2845,-.2976;-4.6684,-1.4903,.0959;-5.5017,-1.6131,-.3729;-2.188,1.7878,1.3743;-2.4894,2.6772,1.5914;3.5739,-1.1818,1.4759;4.1039,-1.9082,1.8197;1.5768,.0305,-2.2613; 1.4506460 0.3615240 0.3529348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 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 -1.28922988e+00 3.85070636e-01 3.97965096e-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 -0.004503802 -0.003284977 -0.005915909 0.004798977 -0.004465125 0.005581802 -0.008277686 0.001325415 0.005062377 0.004839869 0.005890015 -0.006451726 -0.000200418 0.002080482 -0.001374274 0.001681544 0.002159363 -0.000884613 0.003930786 -0.000700781 0.000838682 -0.005042118 -0.001558749 -0.000821906 -0.000545325 0.002081400 0.003117308 0.002494754 0.004003318 0.001293481 -0.001186733 0.001932345 0.000858205 -0.000322376 -0.002207594 -0.001135667 -0.001611157 -0.002475920 0.001064489 0.000247935 -0.001637582 -0.001012599 -0.000181423 0.000971726 -0.001778036 -0.000754489 -0.000752354 -0.000115993 -0.000544723 -0.001879949 -0.000822081 0.002195079 0.002011067 -0.001470525 0.000644499 0.000400711 -0.000425354 0.002608609 -0.001531481 0.001198215 -0.000374219 -0.002278815 -0.001529727 -0.001949623 0.000644641 0.001496522 0.002052040 -0.000727155 0.003227329 0.008277686 0.002747959 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902110916043 -783.902111461489 -0.000000545447 -783.902111464351 -0.000000002862 -783.902111466869 -0.000000002518 -783.902111467059 -0.000000000190 -783.902111467056 0.000000000004 -783.902111467 6 7.815384898841e+02 -3.159003196149e+03 9.375024345056e+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) PT9783.200S Wed Jun 28 10:51:59 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 0.893566 -0.373834 -0.315047 -0.411980 -0.768017 0.587943 0.397318 0.325866 0.319612 0.312236 -0.630866 0.538361 -0.646708 0.462925 0.484657 0.310657 -0.608187 0.324881 -0.565695 0.314668 -0.588705 0.313926 0.322424 1.00000 -24.79917 -24.78633 -24.77905 -19.34249 -19.31303 -19.30551 -19.29832 -19.28942 -19.26631 -7.01118 -1.34874 -1.30820 -1.29857 -1.24663 -1.21189 -1.19338 -1.18552 -1.17698 -1.15236 -0.76182 -0.75056 -0.73991 -0.73069 -0.71584 -0.70847 -0.70537 -0.68501 -0.66876 -0.64887 -0.64477 -0.59982 -0.58838 -0.56981 -0.56320 -0.55562 -0.55012 -0.54193 -0.53966 -0.53376 -0.52052 -0.51252 -0.49921 -0.49778 -0.49343 -0.48735 -0.46050 -0.13547 -0.12263 -0.10415 -0.09413 -0.07843 -0.05534 -0.04782 -0.04377 -0.03191 -0.02083 -0.00443 0.00184 0.00511 0.00995 0.02203 0.02533 0.03061 0.03455 0.03604 0.05030 0.05456 0.05749 0.06821 0.07083 0.07429 0.07696 0.08592 0.09029 0.09478 0.09975 0.11316 0.12658 0.13003 0.13810 0.13830 0.14372 0.14579 0.15155 0.16899 0.17160 0.18087 0.18362 0.19027 0.19653 0.20824 0.21641 0.23285 0.23854 0.24629 0.26516 0.28219 0.30935 0.31855 0.33789 0.34469 0.35516 0.36300 0.36873 0.37151 0.38297 0.38730 0.39263 0.39580 0.40329 0.41899 0.42713 0.44588 0.46177 0.47359 0.48662 0.51213 0.52125 0.52950 0.62758 0.74923 0.75727 0.77742 0.79420 0.79458 0.81501 0.82230 0.83588 0.84860 0.86707 0.87508 0.87779 0.88180 0.89826 0.90874 0.91586 0.92803 0.94706 0.96637 1.02682 1.05483 1.07284 1.09131 1.10069 1.12671 1.13285 1.14395 1.16684 1.18850 1.20057 1.21210 1.22456 1.23087 1.23786 1.24989 1.25850 1.26819 1.28148 1.28973 1.29503 1.30487 1.31263 1.31477 1.32426 1.33979 1.34678 1.36545 1.37638 1.39129 1.43463 1.44782 1.46249 1.48480 1.50744 1.52558 1.59255 1.61342 1.62948 1.67200 1.72458 1.75183 1.75767 1.77996 1.81774 1.85937 1.86784 1.87363 1.88147 1.88636 1.89935 1.90688 1.93277 1.96760 2.04691 2.07267 2.08371 2.09299 2.11091 2.14691 2.17789 2.18335 2.21178 2.25454 2.29299 2.33145 2.36606 2.39107 2.42872 2.47494 2.50826 2.52118 2.54331 2.58404 2.58834 2.61949 2.69329 2.88854 2.95592 2.96935 2.98327 2.99851 3.01972 3.03806 3.04283 3.08058 3.10785 3.13227 3.14185 3.15524 3.17047 3.18941 3.19855 3.30556 3.48212 3.50656 3.52454 3.55477 3.57528 3.63101 3.63287 3.65262 3.65928 3.67374 3.67839 3.69087 3.69546 3.70299 3.71413 3.72338 3.73751 3.74466 3.76076 3.78655 3.83738 3.86501 3.94804 4.10195 4.12307 4.23622 4.51630 4.53710 4.76610 4.79591 4.81888 4.84146 4.87318 4.91203 5.12011 5.13968 5.20208 5.22062 5.34299 5.46034 5.47924 5.50387 5.53709 5.58017 5.67004 5.75340 6.16525 6.17905 6.20228 6.27326 6.30245 6.34623 6.39175 6.49145 6.52483 14.40405 49.67933 49.71786 49.72381 49.73898 49.74942 49.77955 66.68673 66.69629 66.70620 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 0.968019 -0.366000 -0.347680 -0.463237 -0.773209 0.596510 0.388838 0.347983 0.324822 0.317047 -0.612838 0.560482 -0.657865 0.447617 0.484946 0.317383 -0.635625 0.330017 -0.601805 0.327298 -0.610277 0.319372 0.338203 1.00000 -1.52023699e+00 -2.76768691e-01 2.82776451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8641 -0.7035 0.7187 3.9928 22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396 44.0985 -15.7831 -28.3153 7.6116 -1.8918 -0.8396 -138.8823 6.1580 -11.2326 -28.8244 -76.5236 29.2088 8.3473 -6.4736 35.2209 -24.3954 -807.4011 -290.6093 -326.3867 442.5720 141.4934 -22.7645 13.8771 -17.7430 -3.0518 -141.2665 -439.9357 -81.8411 -71.9448 -22.5973 -37.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4.303E-9 5.029E-6 17.4478457,2.3235891,-19.7714348,21.1514282,5.821169,5.5368021 C01 [X(B1F3H13O6)] 1.1824045 0.9195563 0.4733072 -0.000003620 0.000016653 0.000003559 0.000003095 -0.000005878 0.000003111 0.000004954 -0.000003645 -0.000005616 -0.000009635 -0.000000066 0.000001648 -0.000004296 -0.000008290 -0.000007986 -0.000000431 0.000001026 0.000001073 0.000005874 0.000000058 0.000000092 0.000002039 0.000001915 0.000001399 -0.000001765 -0.000002285 0.000000406 -0.000003287 0.000000034 0.000002932 0.000000129 0.000002755 -0.000000814 -0.000003283 -0.000012273 -0.000003638 0.000004207 0.000002588 0.000007804 0.000002774 -0.000010062 -0.000013000 0.000005484 0.000000641 0.000001089 -0.000003188 0.000000987 0.000000602 0.000001987 0.000010903 0.000005274 0.000001264 -0.000002851 -0.000002472 -0.000009101 -0.000005952 0.000003352 0.000002604 0.000004286 -0.000004069 -0.000001956 0.000005204 0.000001849 0.000003020 0.000001025 0.000002048 0.000003131 0.000003227 0.000001356 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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF80 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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; Optimization basicity/ CONF80 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/CONF80/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 1.3846 1.4212 1.5118 1.6454 1.117 0.9656 1.3011 0.989 0.9723 0.9636 0.9674 1.0122 1.0433 1.548 1.0002 0.964 1.6205 1.4562 0.964 0.9638 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 111.3051 110.6958 107.5966 110.7277 110.2985 106.0384 127.1318 117.0707 114.028 112.2745 112.1363 107.9291 113.6899 110.2139 117.5508 109.3771 127.7723 107.8505 124.3649 109.4233 108.6875 123.6924 110.4735 108.0406 128.2744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.897 183.0533 165.2746 170.742 178.4212 179.4322 181.5726 179.3635 181.1611 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 -24.18 99.754 -140.5943 78.0876 -147.9719 -43.4943 90.4462 -163.4266 -29.486 -112.6486 9.9359 21.7312 -104.2464 -111.3641 122.6584 69.6378 -112.107 -54.6811 123.574 5.8348 134.6469 128.3408 -102.8472 4.9406 138.1794 132.3383 -94.4228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00104 0.00109 0.00144 0.00258 0.00519 0.00594 0.00765 0.00856 0.01030 0.01110 0.01192 0.01561 0.01766 0.02039 0.02105 0.02269 0.02297 0.02499 0.02812 0.03053 0.03278 0.03668 0.03892 0.03971 0.04401 0.04405 0.04987 0.05654 0.06241 0.07709 0.07818 0.08135 0.08274 0.08977 0.09546 0.10160 0.10294 0.10414 0.13045 0.15095 0.18756 0.24587 0.26041 0.28785 0.29221 0.33878 0.39368 0.40295 0.41882 0.43914 0.49661 0.51785 0.52690 0.53313 0.53356 0.53507 0.53765 0.53922 0.59484 1.00014 Angle between quadratic step and forces= 75.07 degrees. 1 2 3 0.00191404 0.00000198 0.00000000 0.00000071 0.00000006 0.00000006 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 2.63460 2.61656 2.68560 2.85681 3.10936 2.11081 1.82471 2.45869 1.86901 1.83746 1.82095 1.82812 1.91281 1.97161 2.92527 1.89019 1.82178 3.06233 2.75185 1.82168 1.82133 1.81923 1.94264 1.93201 1.87792 1.93256 1.92507 1.85072 2.21887 2.04327 1.99016 1.95956 1.95715 1.88372 1.98426 1.92360 2.05165 1.90899 2.23005 1.88235 2.17058 1.90980 1.89695 2.15884 1.92813 1.88566 2.23881 3.07823 2.87800 3.19488 2.88459 2.98001 3.11404 3.13168 3.16904 3.13048 3.16186 -0.42202 1.74104 -2.45383 1.36289 -2.58260 -0.75912 1.57858 -2.85233 -0.51463 -1.96609 0.17341 0.37928 -1.81944 -1.94367 2.14079 1.21541 -1.95664 -0.95437 2.15677 0.10184 2.35003 2.23997 -1.79502 0.08623 2.41169 2.30974 -1.64799 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00013 -0.00007 0.00021 0.00021 -0.00042 0.00001 0.00064 -0.00001 -0.00002 -0.00000 -0.00002 -0.00004 0.00005 0.00023 -0.00014 -0.00001 0.00074 -0.00009 -0.00000 0.00000 -0.00001 0.00010 0.00004 -0.00018 0.00006 -0.00001 -0.00003 0.00001 -0.00029 -0.00008 -0.00012 -0.00009 0.00004 -0.00009 0.00015 0.00032 -0.00002 0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00035 0.00030 -0.00002 0.00048 -0.00006 0.00022 -0.00001 -0.00020 0.00010 -0.00002 0.00037 -0.00006 -0.00011 0.00004 0.00248 0.00268 0.00269 -0.00090 -0.00149 -0.00091 -0.00150 -0.00096 -0.00155 -0.00173 -0.00190 0.00053 0.00017 0.00111 0.00075 -0.00094 -0.00030 -0.00083 -0.00019 0.00038 0.00002 0.00026 -0.00010 -0.00017 0.00084 0.00031 0.00133 0.00003 -0.00013 -0.00007 0.00021 0.00021 -0.00042 0.00001 0.00064 -0.00001 -0.00002 -0.00000 -0.00002 -0.00004 0.00005 0.00023 -0.00014 -0.00001 0.00074 -0.00009 -0.00000 0.00000 -0.00001 0.00010 0.00004 -0.00018 0.00006 -0.00001 -0.00003 0.00001 -0.00029 -0.00008 -0.00012 -0.00009 0.00004 -0.00009 0.00015 0.00032 -0.00002 0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00035 0.00030 -0.00003 0.00048 -0.00006 0.00022 -0.00001 -0.00020 0.00010 -0.00002 0.00037 -0.00006 -0.00011 0.00004 0.00248 0.00268 0.00269 -0.00090 -0.00149 -0.00091 -0.00150 -0.00096 -0.00155 -0.00173 -0.00190 0.00053 0.00017 0.00111 0.00075 -0.00094 -0.00030 -0.00083 -0.00019 0.00038 0.00002 0.00026 -0.00010 -0.00017 0.00085 0.00031 0.00133 2.63462 2.61643 2.68553 2.85702 3.10957 2.11038 1.82472 2.45933 1.86899 1.83744 1.82095 1.82810 1.91277 1.97166 2.92550 1.89005 1.82177 3.06307 2.75176 1.82168 1.82133 1.81922 1.94274 1.93205 1.87774 1.93262 1.92507 1.85069 2.21887 2.04298 1.99009 1.95944 1.95705 1.88376 1.98417 1.92374 2.05197 1.90897 2.23006 1.88238 2.17054 1.90976 1.89696 2.15849 1.92843 1.88564 2.23929 3.07817 2.87822 3.19488 2.88438 2.98011 3.11402 3.13205 3.16898 3.13038 3.16189 -0.41954 1.74372 -2.45115 1.36198 -2.58409 -0.76003 1.57708 -2.85329 -0.51618 -1.96781 0.17151 0.37981 -1.81928 -1.94256 2.14154 1.21447 -1.95694 -0.95520 2.15658 0.10221 2.35005 2.24023 -1.79512 0.08606 2.41253 2.31005 -1.64666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.005297 0.001914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.468180e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0796808236 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) -0.0195205314 0.000000 1.394169 0.000000 1.384621 2.294262 0.000000 1.421160 2.315996 2.308629 0.000000 1.511757 2.345945 2.378003 2.343557 0.000000 2.251672 2.858478 2.655905 3.358598 1.116992 0.000000 2.747757 2.958307 3.522688 1.645401 3.846783 4.859384 0.000000 3.049661 1.877318 3.755094 3.348860 4.149668 4.721382 2.971264 0.000000 5.751985 5.897994 5.735909 4.883004 7.125149 7.977047 3.681845 5.236988 0.000000 3.164989 3.657476 2.040162 4.320976 3.557900 3.121208 5.525855 5.080260 7.337598 0.000000 3.569494 3.475211 4.304312 2.612983 4.715785 5.701417 0.989036 2.908998 3.253700 6.238271 0.000000 4.216435 4.235549 4.702248 3.213334 5.457990 6.422629 1.660492 3.602653 2.269836 6.592385 1.012215 0.000000 3.358737 3.788165 3.381356 4.578426 2.416655 1.301081 6.066584 5.592253 9.000082 2.999203 6.884090 7.574186 0.000000 3.439841 3.866660 3.074695 4.735837 2.894555 1.895425 6.183760 5.605204 8.793710 2.158380 6.979599 7.577694 1.000244 0.000000 3.522014 3.031396 4.267504 2.953207 4.729024 5.609762 1.643790 2.001933 3.687968 6.047217 1.043331 1.720974 6.712000 6.774325 0.000000 3.956724 4.093960 4.117029 5.215984 3.006165 1.944868 6.608787 5.775925 9.632138 3.647510 7.362489 8.114406 0.964046 1.603040 7.087708 0.000000 5.468073 5.595178 5.676608 4.459935 6.763446 7.693940 3.085346 4.915101 0.963608 7.442787 2.559163 1.547988 8.798001 8.697822 3.139711 9.403956 0.000000 6.279205 6.434820 6.548570 5.168082 7.500670 8.475149 3.755308 5.724857 1.557981 8.352617 3.189056 2.238343 9.617265 9.559622 3.844820 10.229235 0.963992 0.000000 3.730850 2.737313 4.406938 3.708086 4.906454 5.578689 2.873772 0.972340 4.665989 5.847720 2.491493 3.071554 6.509356 6.516021 1.456216 6.726779 4.304988 5.059623 0.000000 4.520125 3.397756 5.274383 4.529996 5.557351 6.191757 3.655880 1.573183 5.337214 6.622179 3.165359 3.750997 7.083622 7.144050 2.146308 7.191394 4.934805 5.598097 0.963807 0.000000 3.758908 4.151574 2.838228 5.016751 3.830237 3.124204 6.299605 5.645278 8.282727 0.967400 7.024749 7.448276 2.600329 1.620516 6.786778 3.125190 8.362686 9.272031 6.482871 7.188048 0.000000 4.615374 5.070949 3.561030 5.796201 4.690536 3.970484 7.072141 6.505673 8.790967 1.561884 7.798477 8.146711 3.330795 2.342125 7.592719 3.836346 8.949817 9.857111 7.310690 8.034230 0.962695 0.000000 2.099178 3.153295 2.858600 2.413515 0.965596 1.731385 3.974870 4.860089 7.249741 4.114587 4.908799 5.602545 2.921856 3.453317 5.114428 3.590143 6.846333 7.508246 5.520834 6.195367 4.407289 5.176777 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:.5613,.0197,-.4242;.2789,1.105,.404;.989,-1.0745,.3087;-.5705,-.3162,-1.2154;1.6359,.4531,-1.3951;2.6843,.4868,-1.0111;-2.1489,.0016,-.8766;-1.2185,1.7968,1.3006;-4.624,-2.1497,.7972;2.6578,-1.4853,1.408;-2.9921,.3508,-.4954;-3.631,-.3913,-.2392;3.8912,.4461,-.5269;3.9269,-.1688,.2612;-2.7482,.9858,.2957;4.3083,1.2845,-.2976;-4.6684,-1.4903,.0959;-5.5017,-1.6131,-.3729;-2.188,1.7878,1.3743;-2.4894,2.6772,1.5914;3.5739,-1.1818,1.4759;4.1039,-1.9082,1.8197;1.5768,.0305,-2.2613; 1.4506460 0.3615240 0.3529348 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 -783.902111467092 -783.902111467 1 7.815384923098e+02 -3.159003217404e+03 9.375024533354e+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= 1.99D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.02D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.04D-05 8.25D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.17D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-10 9.36D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.65D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 395 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. 71.904 2.102 59.581 1.687 -0.036 58.312 76.934 2.038 71.835 2.943 0.229 70.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2938.900S Wed Jun 28 10:58:09 2023 -24.79917 -24.78633 -24.77905 -19.34249 -19.31304 -19.30551 -19.29832 -19.28942 -19.26631 -7.01118 -1.34874 -1.30820 -1.29857 -1.24663 -1.21189 -1.19338 -1.18552 -1.17698 -1.15236 -0.76182 -0.75056 -0.73991 -0.73069 -0.71584 -0.70847 -0.70537 -0.68501 -0.66876 -0.64887 -0.64477 -0.59982 -0.58838 -0.56981 -0.56320 -0.55562 -0.55012 -0.54193 -0.53966 -0.53376 -0.52052 -0.51252 -0.49921 -0.49778 -0.49343 -0.48735 -0.46050 -0.13547 -0.12263 -0.10415 -0.09413 -0.07843 -0.05534 -0.04782 -0.04377 -0.03191 -0.02083 -0.00443 0.00184 0.00511 0.00995 0.02203 0.02533 0.03061 0.03455 0.03604 0.05030 0.05456 0.05749 0.06821 0.07083 0.07429 0.07696 0.08592 0.09029 0.09478 0.09975 0.11316 0.12658 0.13003 0.13810 0.13830 0.14372 0.14579 0.15155 0.16899 0.17160 0.18087 0.18362 0.19027 0.19653 0.20824 0.21641 0.23285 0.23854 0.24629 0.26516 0.28219 0.30935 0.31855 0.33789 0.34469 0.35516 0.36300 0.36873 0.37151 0.38297 0.38730 0.39263 0.39580 0.40329 0.41899 0.42713 0.44588 0.46177 0.47359 0.48662 0.51213 0.52125 0.52950 0.62758 0.74923 0.75727 0.77742 0.79420 0.79458 0.81501 0.82230 0.83588 0.84860 0.86707 0.87508 0.87779 0.88180 0.89826 0.90874 0.91586 0.92803 0.94706 0.96637 1.02682 1.05483 1.07284 1.09131 1.10069 1.12671 1.13285 1.14395 1.16684 1.18850 1.20057 1.21210 1.22456 1.23087 1.23786 1.24989 1.25850 1.26819 1.28148 1.28973 1.29503 1.30487 1.31263 1.31477 1.32426 1.33979 1.34678 1.36545 1.37638 1.39129 1.43463 1.44782 1.46249 1.48480 1.50744 1.52558 1.59255 1.61342 1.62948 1.67200 1.72458 1.75183 1.75767 1.77996 1.81774 1.85937 1.86784 1.87363 1.88147 1.88636 1.89935 1.90688 1.93277 1.96760 2.04691 2.07267 2.08371 2.09299 2.11091 2.14691 2.17789 2.18335 2.21178 2.25454 2.29299 2.33145 2.36606 2.39107 2.42872 2.47494 2.50826 2.52118 2.54331 2.58404 2.58834 2.61949 2.69329 2.88854 2.95592 2.96935 2.98327 2.99851 3.01972 3.03806 3.04283 3.08058 3.10785 3.13227 3.14185 3.15524 3.17047 3.18941 3.19855 3.30556 3.48212 3.50657 3.52454 3.55477 3.57528 3.63101 3.63287 3.65262 3.65928 3.67374 3.67839 3.69087 3.69546 3.70299 3.71413 3.72338 3.73751 3.74466 3.76076 3.78655 3.83738 3.86501 3.94804 4.10195 4.12307 4.23622 4.51630 4.53710 4.76610 4.79591 4.81888 4.84146 4.87318 4.91203 5.12011 5.13968 5.20208 5.22062 5.34299 5.46034 5.47924 5.50387 5.53709 5.58017 5.67004 5.75340 6.16525 6.17905 6.20228 6.27326 6.30245 6.34623 6.39175 6.49145 6.52483 14.40405 49.67933 49.71786 49.72381 49.73898 49.74942 49.77955 66.68673 66.69629 66.70620 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 0.968019 -0.366000 -0.347680 -0.463237 -0.773209 0.596510 0.388838 0.347983 0.324822 0.317047 -0.612838 0.560482 -0.657865 0.447617 0.484946 0.317383 -0.635625 0.330017 -0.601805 0.327298 -0.610278 0.319373 0.338203 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 0.968019 -0.366000 -0.347680 -0.463237 0.161504 0.821429 0.107134 0.019214 0.073476 0.026142 1.00000 -1.52023691e+00 -2.76768856e-01 2.82776153e-01 7.19038732e+01 2.10156253e+00 5.95809130e+01 1.68711023e+00 -3.55327895e-02 5.83124341e+01 -2.5373 -1.0996 -0.0011 -0.0011 0.0006 1.1558 13.8587 19.2510 22.8129 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1.087E-9 5.034E-6 0.1719774 0.1915066 -783.7106049 -783.7096607 -783.7812441 17.4478478,2.3235872,-19.771435,21.1514285,5.8211703,5.5368029 C01 [X(B1F3H13O6)] 1.1824044 0.9195564 0.4733069 2.2009672 0.1422092 0.0781674 0.0776522 1.7923563 0.063524 0.1031825 0.0674261 1.8194703 -0.8614356 0.1473958 -0.2568128 0.2310748 -0.6492207 0.1990016 -0.3180115 0.1711331 -0.6533071 -0.8887012 0.100032 0.2296946 0.1572004 -0.5649379 -0.1590383 0.2765199 -0.1546831 -0.6629873 -1.1009945 -0.4085254 0.0177633 -0.4449213 -0.7542622 0.099315 0.0767315 0.1286749 -0.5539671 -1.1911678 -0.4819359 -0.0000966 -0.5167754 -0.813625 -0.145251 -0.0570099 -0.1287869 -0.8191961 1.363093 0.694262 -0.2962293 0.7115017 0.7164008 -0.1687073 -0.3854131 -0.2274833 0.3486333 0.9355175 0.2243239 0.1985607 0.1492555 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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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; 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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; 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/ CONF80 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 46 656.0796808236 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) -0.0195205314 0.000000 1.394169 0.000000 1.384621 2.294262 0.000000 1.421160 2.315996 2.308629 0.000000 1.511757 2.345945 2.378003 2.343557 0.000000 2.251672 2.858478 2.655905 3.358598 1.116992 0.000000 2.747757 2.958307 3.522688 1.645401 3.846783 4.859384 0.000000 3.049661 1.877318 3.755094 3.348860 4.149668 4.721382 2.971264 0.000000 5.751985 5.897994 5.735909 4.883004 7.125149 7.977047 3.681845 5.236988 0.000000 3.164989 3.657476 2.040162 4.320976 3.557900 3.121208 5.525855 5.080260 7.337598 0.000000 3.569494 3.475211 4.304312 2.612983 4.715785 5.701417 0.989036 2.908998 3.253700 6.238271 0.000000 4.216435 4.235549 4.702248 3.213334 5.457990 6.422629 1.660492 3.602653 2.269836 6.592385 1.012215 0.000000 3.358737 3.788165 3.381356 4.578426 2.416655 1.301081 6.066584 5.592253 9.000082 2.999203 6.884090 7.574186 0.000000 3.439841 3.866660 3.074695 4.735837 2.894555 1.895425 6.183760 5.605204 8.793710 2.158380 6.979599 7.577694 1.000244 0.000000 3.522014 3.031396 4.267504 2.953207 4.729024 5.609762 1.643790 2.001933 3.687968 6.047217 1.043331 1.720974 6.712000 6.774325 0.000000 3.956724 4.093960 4.117029 5.215984 3.006165 1.944868 6.608787 5.775925 9.632138 3.647510 7.362489 8.114406 0.964046 1.603040 7.087708 0.000000 5.468073 5.595178 5.676608 4.459935 6.763446 7.693940 3.085346 4.915101 0.963608 7.442787 2.559163 1.547988 8.798001 8.697822 3.139711 9.403956 0.000000 6.279205 6.434820 6.548570 5.168082 7.500670 8.475149 3.755308 5.724857 1.557981 8.352617 3.189056 2.238343 9.617265 9.559622 3.844820 10.229235 0.963992 0.000000 3.730850 2.737313 4.406938 3.708086 4.906454 5.578689 2.873772 0.972340 4.665989 5.847720 2.491493 3.071554 6.509356 6.516021 1.456216 6.726779 4.304988 5.059623 0.000000 4.520125 3.397756 5.274383 4.529996 5.557351 6.191757 3.655880 1.573183 5.337214 6.622179 3.165359 3.750997 7.083622 7.144050 2.146308 7.191394 4.934805 5.598097 0.963807 0.000000 3.758908 4.151574 2.838228 5.016751 3.830237 3.124204 6.299605 5.645278 8.282727 0.967400 7.024749 7.448276 2.600329 1.620516 6.786778 3.125190 8.362686 9.272031 6.482871 7.188048 0.000000 4.615374 5.070949 3.561030 5.796201 4.690536 3.970484 7.072141 6.505673 8.790967 1.561884 7.798477 8.146711 3.330795 2.342125 7.592719 3.836346 8.949817 9.857111 7.310690 8.034230 0.962695 0.000000 2.099178 3.153295 2.858600 2.413515 0.965596 1.731385 3.974870 4.860089 7.249741 4.114587 4.908799 5.602545 2.921856 3.453317 5.114428 3.590143 6.846333 7.508246 5.520834 6.195367 4.407289 5.176777 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:.5613,.0197,-.4242;.2789,1.105,.404;.989,-1.0745,.3087;-.5705,-.3162,-1.2154;1.6359,.4531,-1.3951;2.6843,.4868,-1.0111;-2.1489,.0016,-.8766;-1.2185,1.7968,1.3006;-4.624,-2.1497,.7972;2.6578,-1.4853,1.408;-2.9921,.3508,-.4954;-3.631,-.3913,-.2392;3.8912,.4461,-.5269;3.9269,-.1688,.2612;-2.7482,.9858,.2957;4.3083,1.2845,-.2976;-4.6684,-1.4903,.0959;-5.5017,-1.6131,-.3729;-2.188,1.7878,1.3743;-2.4894,2.6772,1.5914;3.5739,-1.1818,1.4759;4.1039,-1.9082,1.8197;1.5768,.0305,-2.2613; 1.4506460 0.3615240 0.3529348 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 -783.902111467075 -783.902111467 1 7.815384890182e+02 -3.159003217165e+03 9.375024563873e+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. PT37.500S Wed Jun 28 10:58:14 2023 -24.79917 -24.78633 -24.77905 -19.34249 -19.31303 -19.30551 -19.29832 -19.28942 -19.26631 -7.01118 -1.34874 -1.30820 -1.29857 -1.24663 -1.21189 -1.19338 -1.18552 -1.17698 -1.15236 -0.76182 -0.75056 -0.73991 -0.73069 -0.71584 -0.70847 -0.70537 -0.68501 -0.66876 -0.64887 -0.64477 -0.59982 -0.58838 -0.56981 -0.56320 -0.55562 -0.55012 -0.54193 -0.53966 -0.53376 -0.52052 -0.51252 -0.49921 -0.49778 -0.49343 -0.48735 -0.46050 -0.13547 -0.12263 -0.10415 -0.09413 -0.07843 -0.05534 -0.04782 -0.04377 -0.03191 -0.02083 -0.00443 0.00184 0.00511 0.00995 0.02203 0.02533 0.03061 0.03455 0.03604 0.05030 0.05456 0.05749 0.06821 0.07083 0.07429 0.07696 0.08592 0.09029 0.09478 0.09975 0.11316 0.12658 0.13003 0.13810 0.13830 0.14372 0.14579 0.15155 0.16899 0.17160 0.18087 0.18362 0.19027 0.19653 0.20824 0.21641 0.23285 0.23854 0.24629 0.26516 0.28219 0.30935 0.31855 0.33789 0.34469 0.35516 0.36300 0.36873 0.37151 0.38297 0.38730 0.39263 0.39580 0.40329 0.41899 0.42713 0.44588 0.46177 0.47359 0.48662 0.51213 0.52125 0.52950 0.62758 0.74923 0.75727 0.77742 0.79420 0.79458 0.81501 0.82230 0.83588 0.84860 0.86707 0.87508 0.87779 0.88180 0.89826 0.90874 0.91586 0.92803 0.94706 0.96637 1.02682 1.05483 1.07284 1.09131 1.10069 1.12671 1.13285 1.14395 1.16684 1.18850 1.20057 1.21210 1.22456 1.23087 1.23786 1.24989 1.25850 1.26819 1.28148 1.28973 1.29503 1.30487 1.31263 1.31477 1.32426 1.33979 1.34678 1.36545 1.37638 1.39129 1.43463 1.44782 1.46249 1.48480 1.50744 1.52558 1.59255 1.61342 1.62948 1.67200 1.72458 1.75183 1.75767 1.77996 1.81774 1.85937 1.86784 1.87363 1.88147 1.88636 1.89935 1.90688 1.93277 1.96760 2.04691 2.07267 2.08371 2.09299 2.11091 2.14691 2.17789 2.18335 2.21178 2.25454 2.29299 2.33145 2.36606 2.39107 2.42872 2.47494 2.50826 2.52118 2.54331 2.58404 2.58834 2.61949 2.69329 2.88854 2.95592 2.96935 2.98327 2.99851 3.01972 3.03806 3.04283 3.08058 3.10785 3.13227 3.14185 3.15524 3.17047 3.18941 3.19855 3.30556 3.48212 3.50656 3.52454 3.55477 3.57528 3.63101 3.63287 3.65262 3.65928 3.67374 3.67839 3.69087 3.69546 3.70299 3.71413 3.72338 3.73751 3.74466 3.76076 3.78655 3.83738 3.86501 3.94804 4.10195 4.12307 4.23622 4.51630 4.53710 4.76610 4.79591 4.81888 4.84146 4.87318 4.91203 5.12011 5.13968 5.20208 5.22062 5.34299 5.46034 5.47924 5.50387 5.53709 5.58017 5.67004 5.75340 6.16525 6.17905 6.20228 6.27326 6.30245 6.34623 6.39175 6.49145 6.52483 14.40405 49.67933 49.71786 49.72381 49.73898 49.74942 49.77955 66.68673 66.69629 66.70620 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 0.968019 -0.366000 -0.347680 -0.463237 -0.773209 0.596510 0.388838 0.347983 0.324822 0.317047 -0.612838 0.560482 -0.657866 0.447617 0.484946 0.317383 -0.635625 0.330017 -0.601805 0.327298 -0.610277 0.319372 0.338203 1.00000 -3.8641 -0.7035 0.7187 3.9928 22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396 44.0985 -15.7831 -28.3153 7.6116 -1.8918 -0.8396 -138.8823 6.1580 -11.2326 -28.8244 -76.5236 29.2089 8.3473 -6.4736 35.2209 -24.3954 -807.4011 -290.6093 -326.3868 442.5720 141.4935 -22.7645 13.8771 -17.7430 -3.0518 -141.2665 -439.9357 -81.8411 -71.9448 -22.5973 -37.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.438e-09 Dipole=1.1824047,0.919556,0.4733073 Quadrupole=17.4478458,2.323589,-19.7714348,21.1514289,5.8211688,5.536802 PG=C01 [X(B1F3H13O6)] 0 -0.422637173 -0.2146540581 -0.4278785256 0 0.3061973938 -1.1404961261 0.3173222726 0 -1.3606207179 0.435528314 0.3561024227 0 0.4449876758 0.7207509408 -1.0539303874 0 -1.1054485062 -0.9656982353 -1.5481957705 0 -2.0254267791 -1.5426714575 -1.286635691 0 1.962089382 1.1422546171 -0.5763511698 0 1.9047097554 -1.159609241 1.3015567832 0 3.0070636045 3.9535584397 1.5592006092 0 -3.0733063038 -0.1455110705 1.3002215596 0 2.8489785268 1.183656959 -0.1405701255 0 3.0374514745 2.0962019075 0.2548013344 0 -3.1250388179 -2.1433401504 -0.9361192284 0 -3.4918301077 -1.7330825538 -0.1008704643 0 2.9022024941 0.4068149319 0.5538534074 0 -3.0972253724 -3.1017876053 -0.8361746148 0 3.3985893477 3.4967265151 0.8065042993 0 4.0917930409 4.0613877815 0.4460787308 0 2.7448131505 -0.7044112347 1.4817386923 0 3.4262783969 -1.3664987852 1.6435053487 0 -3.7317866618 -0.8514355777 1.2374833837 0 -4.562657812 -0.5162837611 1.5897740637 0 -1.2142109867 -0.450690395 -2.357709445 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=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; 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/ CONF80 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 46 656.0796808236 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) -0.0195205314 0.000000 1.394169 0.000000 1.384621 2.294262 0.000000 1.421160 2.315996 2.308629 0.000000 1.511757 2.345945 2.378003 2.343557 0.000000 2.251672 2.858478 2.655905 3.358598 1.116992 0.000000 2.747757 2.958307 3.522688 1.645401 3.846783 4.859384 0.000000 3.049661 1.877318 3.755094 3.348860 4.149668 4.721382 2.971264 0.000000 5.751985 5.897994 5.735909 4.883004 7.125149 7.977047 3.681845 5.236988 0.000000 3.164989 3.657476 2.040162 4.320976 3.557900 3.121208 5.525855 5.080260 7.337598 0.000000 3.569494 3.475211 4.304312 2.612983 4.715785 5.701417 0.989036 2.908998 3.253700 6.238271 0.000000 4.216435 4.235549 4.702248 3.213334 5.457990 6.422629 1.660492 3.602653 2.269836 6.592385 1.012215 0.000000 3.358737 3.788165 3.381356 4.578426 2.416655 1.301081 6.066584 5.592253 9.000082 2.999203 6.884090 7.574186 0.000000 3.439841 3.866660 3.074695 4.735837 2.894555 1.895425 6.183760 5.605204 8.793710 2.158380 6.979599 7.577694 1.000244 0.000000 3.522014 3.031396 4.267504 2.953207 4.729024 5.609762 1.643790 2.001933 3.687968 6.047217 1.043331 1.720974 6.712000 6.774325 0.000000 3.956724 4.093960 4.117029 5.215984 3.006165 1.944868 6.608787 5.775925 9.632138 3.647510 7.362489 8.114406 0.964046 1.603040 7.087708 0.000000 5.468073 5.595178 5.676608 4.459935 6.763446 7.693940 3.085346 4.915101 0.963608 7.442787 2.559163 1.547988 8.798001 8.697822 3.139711 9.403956 0.000000 6.279205 6.434820 6.548570 5.168082 7.500670 8.475149 3.755308 5.724857 1.557981 8.352617 3.189056 2.238343 9.617265 9.559622 3.844820 10.229235 0.963992 0.000000 3.730850 2.737313 4.406938 3.708086 4.906454 5.578689 2.873772 0.972340 4.665989 5.847720 2.491493 3.071554 6.509356 6.516021 1.456216 6.726779 4.304988 5.059623 0.000000 4.520125 3.397756 5.274383 4.529996 5.557351 6.191757 3.655880 1.573183 5.337214 6.622179 3.165359 3.750997 7.083622 7.144050 2.146308 7.191394 4.934805 5.598097 0.963807 0.000000 3.758908 4.151574 2.838228 5.016751 3.830237 3.124204 6.299605 5.645278 8.282727 0.967400 7.024749 7.448276 2.600329 1.620516 6.786778 3.125190 8.362686 9.272031 6.482871 7.188048 0.000000 4.615374 5.070949 3.561030 5.796201 4.690536 3.970484 7.072141 6.505673 8.790967 1.561884 7.798477 8.146711 3.330795 2.342125 7.592719 3.836346 8.949817 9.857111 7.310690 8.034230 0.962695 0.000000 2.099178 3.153295 2.858600 2.413515 0.965596 1.731385 3.974870 4.860089 7.249741 4.114587 4.908799 5.602545 2.921856 3.453317 5.114428 3.590143 6.846333 7.508246 5.520834 6.195367 4.407289 5.176777 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:.5613,.0197,-.4242;.2789,1.105,.404;.989,-1.0745,.3087;-.5705,-.3162,-1.2154;1.6359,.4531,-1.3951;2.6843,.4868,-1.0111;-2.1489,.0016,-.8766;-1.2185,1.7968,1.3006;-4.624,-2.1497,.7972;2.6578,-1.4853,1.408;-2.9921,.3508,-.4954;-3.631,-.3913,-.2392;3.8912,.4461,-.5269;3.9269,-.1688,.2612;-2.7482,.9858,.2957;4.3083,1.2845,-.2976;-4.6684,-1.4903,.0959;-5.5017,-1.6131,-.3729;-2.188,1.7878,1.3743;-2.4894,2.6772,1.5914;3.5739,-1.1818,1.4759;4.1039,-1.9082,1.8197;1.5768,.0305,-2.2613; 1.4506460 0.3615240 0.3529348 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 -783.902111467075 -783.902111467 1 7.815384890182e+02 -3.159003217165e+03 9.375024563873e+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. PT820.200S Wed Jun 28 11:00:11 2023 -24.79917 -24.78633 -24.77905 -19.34249 -19.31303 -19.30551 -19.29832 -19.28942 -19.26631 -7.01118 -1.34874 -1.30820 -1.29857 -1.24663 -1.21189 -1.19338 -1.18552 -1.17698 -1.15236 -0.76182 -0.75056 -0.73991 -0.73069 -0.71584 -0.70847 -0.70537 -0.68501 -0.66876 -0.64887 -0.64477 -0.59982 -0.58838 -0.56981 -0.56320 -0.55562 -0.55012 -0.54193 -0.53966 -0.53376 -0.52052 -0.51252 -0.49921 -0.49778 -0.49343 -0.48735 -0.46050 -0.13547 -0.12263 -0.10415 -0.09413 -0.07843 -0.05534 -0.04782 -0.04377 -0.03191 -0.02083 -0.00443 0.00184 0.00511 0.00995 0.02203 0.02533 0.03061 0.03455 0.03604 0.05030 0.05456 0.05749 0.06821 0.07083 0.07429 0.07696 0.08592 0.09029 0.09478 0.09975 0.11316 0.12658 0.13003 0.13810 0.13830 0.14372 0.14579 0.15155 0.16899 0.17160 0.18087 0.18362 0.19027 0.19653 0.20824 0.21641 0.23285 0.23854 0.24629 0.26516 0.28219 0.30935 0.31855 0.33789 0.34469 0.35516 0.36300 0.36873 0.37151 0.38297 0.38730 0.39263 0.39580 0.40329 0.41899 0.42713 0.44588 0.46177 0.47359 0.48662 0.51213 0.52125 0.52950 0.62758 0.74923 0.75727 0.77742 0.79420 0.79458 0.81501 0.82230 0.83588 0.84860 0.86707 0.87508 0.87779 0.88180 0.89826 0.90874 0.91586 0.92803 0.94706 0.96637 1.02682 1.05483 1.07284 1.09131 1.10069 1.12671 1.13285 1.14395 1.16684 1.18850 1.20057 1.21210 1.22456 1.23087 1.23786 1.24989 1.25850 1.26819 1.28148 1.28973 1.29503 1.30487 1.31263 1.31477 1.32426 1.33979 1.34678 1.36545 1.37638 1.39129 1.43463 1.44782 1.46249 1.48480 1.50744 1.52558 1.59255 1.61342 1.62948 1.67200 1.72458 1.75183 1.75767 1.77996 1.81774 1.85937 1.86784 1.87363 1.88147 1.88636 1.89935 1.90688 1.93277 1.96760 2.04691 2.07267 2.08371 2.09299 2.11091 2.14691 2.17789 2.18335 2.21178 2.25454 2.29299 2.33145 2.36606 2.39107 2.42872 2.47494 2.50826 2.52118 2.54331 2.58404 2.58834 2.61949 2.69329 2.88854 2.95592 2.96935 2.98327 2.99851 3.01972 3.03806 3.04283 3.08058 3.10785 3.13227 3.14185 3.15524 3.17047 3.18941 3.19855 3.30556 3.48212 3.50656 3.52454 3.55477 3.57528 3.63101 3.63287 3.65262 3.65928 3.67374 3.67839 3.69087 3.69546 3.70299 3.71413 3.72338 3.73751 3.74466 3.76076 3.78655 3.83738 3.86501 3.94804 4.10195 4.12307 4.23622 4.51630 4.53710 4.76610 4.79591 4.81888 4.84146 4.87318 4.91203 5.12011 5.13968 5.20208 5.22062 5.34299 5.46034 5.47924 5.50387 5.53709 5.58017 5.67004 5.75340 6.16525 6.17905 6.20228 6.27326 6.30245 6.34623 6.39175 6.49145 6.52483 14.40405 49.67933 49.71786 49.72381 49.73898 49.74942 49.77955 66.68673 66.69629 66.70620 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 0.968019 -0.366000 -0.347680 -0.463237 -0.773209 0.596510 0.388838 0.347983 0.324822 0.317047 -0.612838 0.560482 -0.657866 0.447617 0.484946 0.317383 -0.635625 0.330017 -0.601805 0.327298 -0.610277 0.319372 0.338203 1.00000 -3.8641 -0.7035 0.7187 3.9928 22.5810 -37.3006 -49.8328 7.6116 -1.8918 -0.8396 44.0985 -15.7831 -28.3153 7.6116 -1.8918 -0.8396 -138.8823 6.1580 -11.2326 -28.8244 -76.5236 29.2089 8.3473 -6.4736 35.2209 -24.3954 -807.4011 -290.6093 -326.3868 442.5720 141.4935 -22.7645 13.8771 -17.7430 -3.0518 -141.2665 -439.9357 -81.8411 -71.9448 -22.5973 -37.4564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.438e-09 Dipole=1.1824047,0.919556,0.4733073 Quadrupole=17.4478458,2.323589,-19.7714348,21.1514289,5.8211688,5.536802 PG=C01 [X(B1F3H13O6)] 0 -0.422637173 -0.2146540581 -0.4278785256 0 0.3061973938 -1.1404961261 0.3173222726 0 -1.3606207179 0.435528314 0.3561024227 0 0.4449876758 0.7207509408 -1.0539303874 0 -1.1054485062 -0.9656982353 -1.5481957705 0 -2.0254267791 -1.5426714575 -1.286635691 0 1.962089382 1.1422546171 -0.5763511698 0 1.9047097554 -1.159609241 1.3015567832 0 3.0070636045 3.9535584397 1.5592006092 0 -3.0733063038 -0.1455110705 1.3002215596 0 2.8489785268 1.183656959 -0.1405701255 0 3.0374514745 2.0962019075 0.2548013344 0 -3.1250388179 -2.1433401504 -0.9361192284 0 -3.4918301077 -1.7330825538 -0.1008704643 0 2.9022024941 0.4068149319 0.5538534074 0 -3.0972253724 -3.1017876053 -0.8361746148 0 3.3985893477 3.4967265151 0.8065042993 0 4.0917930409 4.0613877815 0.4460787308 0 2.7448131505 -0.7044112347 1.4817386923 0 3.4262783969 -1.3664987852 1.6435053487 0 -3.7317866618 -0.8514355777 1.2374833837 0 -4.562657812 -0.5162837611 1.5897740637 0 -1.2142109867 -0.450690395 -2.357709445 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:-.4226,-.2147,-.4279;.3062,-1.1405,.3173;-1.3606,.4355,.3561;.445,.7208,-1.0539;-1.1054,-.9657,-1.5482;-2.0254,-1.5427,-1.2866;1.9621,1.1423,-.5764;1.9047,-1.1596,1.3016;3.0071,3.9536,1.5592;-3.0733,-.1455,1.3002;2.849,1.1837,-.1406;3.0375,2.0962,.2548;-3.125,-2.1433,-.9361;-3.4918,-1.7331,-.1009;2.9022,.4068,.5539;-3.0972,-3.1018,-.8362;3.3986,3.4967,.8065;4.0918,4.0614,.4461;2.7448,-.7044,1.4817;3.4263,-1.3665,1.6435;-3.7318,-.8514,1.2375;-4.5627,-.5163,1.5898;-1.2142,-.4507,-2.3577; 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/ CONF80 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 46 656.0796808236 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) -0.0195205314 0.000000 1.394169 0.000000 1.384621 2.294262 0.000000 1.421160 2.315996 2.308629 0.000000 1.511757 2.345945 2.378003 2.343557 0.000000 2.251672 2.858478 2.655905 3.358598 1.116992 0.000000 2.747757 2.958307 3.522688 1.645401 3.846783 4.859384 0.000000 3.049661 1.877318 3.755094 3.348860 4.149668 4.721382 2.971264 0.000000 5.751985 5.897994 5.735909 4.883004 7.125149 7.977047 3.681845 5.236988 0.000000 3.164989 3.657476 2.040162 4.320976 3.557900 3.121208 5.525855 5.080260 7.337598 0.000000 3.569494 3.475211 4.304312 2.612983 4.715785 5.701417 0.989036 2.908998 3.253700 6.238271 0.000000 4.216435 4.235549 4.702248 3.213334 5.457990 6.422629 1.660492 3.602653 2.269836 6.592385 1.012215 0.000000 3.358737 3.788165 3.381356 4.578426 2.416655 1.301081 6.066584 5.592253 9.000082 2.999203 6.884090 7.574186 0.000000 3.439841 3.866660 3.074695 4.735837 2.894555 1.895425 6.183760 5.605204 8.793710 2.158380 6.979599 7.577694 1.000244 0.000000 3.522014 3.031396 4.267504 2.953207 4.729024 5.609762 1.643790 2.001933 3.687968 6.047217 1.043331 1.720974 6.712000 6.774325 0.000000 3.956724 4.093960 4.117029 5.215984 3.006165 1.944868 6.608787 5.775925 9.632138 3.647510 7.362489 8.114406 0.964046 1.603040 7.087708 0.000000 5.468073 5.595178 5.676608 4.459935 6.763446 7.693940 3.085346 4.915101 0.963608 7.442787 2.559163 1.547988 8.798001 8.697822 3.139711 9.403956 0.000000 6.279205 6.434820 6.548570 5.168082 7.500670 8.475149 3.755308 5.724857 1.557981 8.352617 3.189056 2.238343 9.617265 9.559622 3.844820 10.229235 0.963992 0.000000 3.730850 2.737313 4.406938 3.708086 4.906454 5.578689 2.873772 0.972340 4.665989 5.847720 2.491493 3.071554 6.509356 6.516021 1.456216 6.726779 4.304988 5.059623 0.000000 4.520125 3.397756 5.274383 4.529996 5.557351 6.191757 3.655880 1.573183 5.337214 6.622179 3.165359 3.750997 7.083622 7.144050 2.146308 7.191394 4.934805 5.598097 0.963807 0.000000 3.758908 4.151574 2.838228 5.016751 3.830237 3.124204 6.299605 5.645278 8.282727 0.967400 7.024749 7.448276 2.600329 1.620516 6.786778 3.125190 8.362686 9.272031 6.482871 7.188048 0.000000 4.615374 5.070949 3.561030 5.796201 4.690536 3.970484 7.072141 6.505673 8.790967 1.561884 7.798477 8.146711 3.330795 2.342125 7.592719 3.836346 8.949817 9.857111 7.310690 8.034230 0.962695 0.000000 2.099178 3.153295 2.858600 2.413515 0.965596 1.731385 3.974870 4.860089 7.249741 4.114587 4.908799 5.602545 2.921856 3.453317 5.114428 3.590143 6.846333 7.508246 5.520834 6.195367 4.407289 5.176777 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:.5613,.0197,-.4242;.2789,1.105,.404;.989,-1.0745,.3087;-.5705,-.3162,-1.2154;1.6359,.4531,-1.3951;2.6843,.4868,-1.0111;-2.1489,.0016,-.8766;-1.2185,1.7968,1.3006;-4.624,-2.1497,.7972;2.6578,-1.4853,1.408;-2.9921,.3508,-.4954;-3.631,-.3913,-.2392;3.8912,.4461,-.5269;3.9269,-.1688,.2612;-2.7482,.9858,.2957;4.3083,1.2845,-.2976;-4.6684,-1.4903,.0959;-5.5017,-1.6131,-.3729;-2.188,1.7878,1.3743;-2.4894,2.6772,1.5914;3.5739,-1.1818,1.4759;4.1039,-1.9082,1.8197;1.5768,.0305,-2.2613; 1.4506460 0.3615240 0.3529348 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 -783.907472460448 -783.925892602666 -0.018420142218 -783.944477143149 -0.018584540483 -783.944662609352 -0.000185466203 -783.944674459900 -0.000011850548 -783.944675455313 -0.000000995413 -783.944675504106 -0.000000048793 -783.944675513636 -0.000000009530 -783.944675513681 -0.000000000045 -783.944675514 9 7.814141436487e+02 -3.159137804920e+03 9.377188254658e+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. PT933.800S Wed Jun 28 11:02:08 2023 -24.79699 -24.78386 -24.77654 -19.34148 -19.31093 -19.30486 -19.29746 -19.28889 -19.26551 -7.00000 -1.34435 -1.30459 -1.29465 -1.24481 -1.20935 -1.19190 -1.18357 -1.17514 -1.15048 -0.75957 -0.74825 -0.73674 -0.72796 -0.71422 -0.70611 -0.70362 -0.68236 -0.66573 -0.64539 -0.64141 -0.59883 -0.58713 -0.56869 -0.56155 -0.55413 -0.54907 -0.54132 -0.53882 -0.53247 -0.51970 -0.51146 -0.49883 -0.49824 -0.49346 -0.48741 -0.46064 -0.13537 -0.12272 -0.10436 -0.09446 -0.07878 -0.05662 -0.04917 -0.04466 -0.03271 -0.02196 -0.00611 0.00011 0.00338 0.00746 0.02017 0.02381 0.02873 0.03320 0.03382 0.04805 0.05017 0.05483 0.06377 0.06852 0.07168 0.07375 0.08142 0.08671 0.08986 0.09242 0.10608 0.11913 0.12605 0.13148 0.13436 0.14000 0.14399 0.14616 0.16321 0.16632 0.17177 0.17965 0.18133 0.19100 0.20228 0.20994 0.21545 0.22616 0.23525 0.24808 0.26446 0.27457 0.28248 0.29754 0.30751 0.31631 0.32456 0.33936 0.34398 0.34961 0.35083 0.36117 0.36642 0.37332 0.37676 0.38962 0.40188 0.40361 0.41396 0.42186 0.44310 0.45235 0.46080 0.46474 0.47806 0.49011 0.49847 0.51008 0.52099 0.54109 0.55373 0.56322 0.57178 0.58177 0.59680 0.59690 0.60780 0.63215 0.63577 0.65436 0.66594 0.67218 0.68216 0.68538 0.70522 0.72519 0.73511 0.74209 0.74801 0.76400 0.77188 0.77999 0.79129 0.81834 0.82612 0.83390 0.83602 0.85111 0.86271 0.86493 0.87629 0.88760 0.89273 0.89964 0.91311 0.92420 0.92624 0.93760 0.95334 0.96113 0.96498 0.97816 0.99023 0.99349 1.00194 1.01016 1.01528 1.02951 1.03872 1.04452 1.05313 1.06655 1.07840 1.07948 1.09866 1.10351 1.11092 1.11330 1.11942 1.13281 1.14166 1.15370 1.18006 1.18522 1.19036 1.20298 1.20631 1.21769 1.24004 1.25245 1.25451 1.26234 1.26677 1.27220 1.28876 1.30316 1.32218 1.32787 1.33658 1.34096 1.35577 1.36605 1.37366 1.38899 1.40353 1.41083 1.42414 1.43521 1.43769 1.45795 1.48061 1.49097 1.50410 1.52040 1.52650 1.54331 1.55533 1.55914 1.57184 1.58784 1.61568 1.63956 1.64739 1.65754 1.67324 1.68854 1.72526 1.76206 1.78638 1.80665 1.84300 1.86431 1.91559 1.96340 1.98332 2.00587 2.06162 2.08314 2.09960 2.12222 2.14798 2.19432 2.19883 2.34843 2.36518 2.43777 2.48882 2.54357 2.54361 2.56480 2.58147 2.58903 2.60114 2.63011 2.63631 2.65582 2.66360 2.69012 2.72593 2.75572 2.76937 2.80726 2.81493 2.85267 2.89096 2.95263 2.98230 3.01191 3.02722 3.05420 3.08090 3.08486 3.11175 3.11935 3.12281 3.14439 3.16292 3.16716 3.17467 3.19102 3.21278 3.23509 3.24963 3.26206 3.26552 3.27982 3.28460 3.29555 3.32136 3.33369 3.34997 3.36143 3.38118 3.38245 3.44225 3.45526 3.54006 3.60933 3.62409 3.65847 3.66354 3.67021 3.77315 3.81561 3.82018 3.83101 3.84916 3.84956 3.85107 3.91386 3.93718 3.94366 3.95416 3.97343 4.01122 4.08101 4.10085 4.11521 4.17529 4.18989 4.19858 4.20574 4.23236 4.34595 4.41069 4.44719 4.47253 4.48914 4.49916 4.52310 4.53721 4.54145 4.56192 4.58028 4.58651 4.60102 4.61244 4.61924 4.65286 4.66184 4.68055 4.70221 4.72311 4.73240 4.77363 4.80305 4.81047 4.82171 4.85444 4.86757 4.88447 4.89569 4.90658 4.93511 4.94557 4.96889 4.97678 4.98795 4.99409 5.03424 5.04742 5.06472 5.06817 5.07400 5.07583 5.09082 5.10240 5.11151 5.12591 5.13897 5.15322 5.18245 5.18783 5.22235 5.25178 5.26140 5.28589 5.29389 5.30162 5.30969 5.32558 5.32976 5.37260 5.38877 5.39228 5.40554 5.42686 5.45392 5.46637 5.47018 5.53226 5.56234 5.57930 5.60002 5.61572 5.62568 5.64078 5.64809 5.65211 5.68993 5.69465 5.77483 5.98588 6.26605 6.32306 6.36090 6.37170 6.41699 6.45942 6.50869 6.51413 6.51791 6.52253 6.52775 6.54200 6.56595 6.57140 6.59115 6.62394 6.64793 6.69107 6.75167 6.75518 6.76321 6.79619 6.83137 6.84657 6.85603 6.86098 6.87787 6.89553 6.90591 6.91248 6.95852 6.97258 7.02525 7.04289 7.10304 7.21005 7.22899 7.29888 7.31978 7.35063 7.55617 7.89660 7.91308 14.16019 14.17311 14.20268 14.22121 14.23139 14.23302 14.24061 14.25393 14.26924 14.27680 14.28015 14.29764 14.30002 14.30415 14.31419 14.34173 14.37520 14.43360 14.51982 14.52504 14.53437 14.54975 14.61934 14.66269 14.75914 14.80798 14.85221 14.89397 14.92146 14.94364 15.86251 19.19887 19.20918 19.21751 19.23477 19.24550 19.25420 19.26980 19.29392 19.33927 19.39977 19.40269 19.43659 19.46257 19.50411 19.51290 49.78951 49.84396 49.84745 49.88368 49.89121 49.97701 66.84275 66.93026 66.95853 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 1.184189 -0.426246 -0.447600 -0.404791 -0.870948 0.674417 0.404466 0.380796 0.252612 0.334115 -0.682764 0.562962 -0.669354 0.482824 0.584169 0.256352 -0.494851 0.258692 -0.609428 0.269398 -0.576092 0.264329 0.272751 1.00000 -3.8262 -0.6351 0.6636 3.9349 22.8215 -37.5245 -49.2682 7.4688 -1.9009 -0.7591 44.1453 -16.2008 -27.9445 7.4688 -1.9009 -0.7591 -135.1690 6.2773 -11.0367 -28.4340 -73.9696 28.3754 8.2468 -6.1552 34.3021 -24.0449 -809.9457 -293.7107 -324.5205 430.1455 140.2842 -22.2268 13.7629 -17.7350 -2.4351 -147.9437 -434.1882 -82.6385 -69.9003 -22.7613 -37.1785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF80 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446755 RMSD=8.888e-09 Dipole=1.183416,0.8920748,0.4475871 Quadrupole=17.4890718,2.027288,-19.5163598,21.2389532,5.8566808,5.412154 PG=C01 [X(B1F3H13O6)] 0 -0.422637173 -0.2146540581 -0.4278785256 0 0.3061973938 -1.1404961261 0.3173222726 0 -1.3606207179 0.435528314 0.3561024227 0 0.4449876758 0.7207509408 -1.0539303874 0 -1.1054485062 -0.9656982353 -1.5481957705 0 -2.0254267791 -1.5426714575 -1.286635691 0 1.962089382 1.1422546171 -0.5763511698 0 1.9047097554 -1.159609241 1.3015567832 0 3.0070636045 3.9535584397 1.5592006092 0 -3.0733063038 -0.1455110705 1.3002215596 0 2.8489785268 1.183656959 -0.1405701255 0 3.0374514745 2.0962019075 0.2548013344 0 -3.1250388179 -2.1433401504 -0.9361192284 0 -3.4918301077 -1.7330825538 -0.1008704643 0 2.9022024941 0.4068149319 0.5538534074 0 -3.0972253724 -3.1017876053 -0.8361746148 0 3.3985893477 3.4967265151 0.8065042993 0 4.0917930409 4.0613877815 0.4460787308 0 2.7448131505 -0.7044112347 1.4817386923 0 3.4262783969 -1.3664987852 1.6435053487 0 -3.7317866618 -0.8514355777 1.2374833837 0 -4.562657812 -0.5162837611 1.5897740637 0 -1.2142109867 -0.450690395 -2.357709445