Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF8 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:.0951,-.5319,-.559;-.7139,-1.368,.1966;-.7337,.2989,-1.3639;.9206,.235,.2276;.9519,-1.3355,-1.4856;-1.9234,1.0312,-.7011;2.085,-1.5377,-1.2778;3.0312,-.4447,1.6845;-.7407,3.6513,1.0028;-4.0703,-.7901,1.4767;3.2555,-1.7576,-1.0452;3.8558,-1.3196,-1.6588;-2.6294,1.4363,-.1226;-2.2581,2.2734,.3277;3.499,-1.4821,-.1049;-2.9217,.7233,.5706;-1.6908,3.5046,.9926;-2.109,4.355,.8295;3.7601,-.9662,1.3358;4.0205,-1.586,2.0225;-3.2118,-.3582,1.5181;-2.5389,-1.0462,1.4494;.5061,-2.0637,-1.933; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141301/Gau-37225.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141301/" 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/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3872 1.423 1.3742 1.4962 1.5463 1.1697 0.9639 0.9986 1.2135 0.9617 0.9613 0.9619 0.9637 1.0097 1.0205 1.0365 1.51 1.5523 1.4668 0.9615 0.961 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.6818 112.0215 110.3431 110.3557 107.259 108.0719 118.8231 122.5203 115.3644 113.5692 113.3599 111.2003 108.5901 109.3343 107.9284 111.8268 120.023 107.2601 118.8843 112.9032 107.218 119.6315 118.6679 107.41 109.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 4 1 1 9 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4649 179.2704 174.9369 174.252 190.374 179.1357 179.9156 181.9129 180.0586 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 48.3874 -74.8167 167.6838 -102.9453 42.8523 138.8309 -75.3715 19.8495 165.6471 82.4191 -36.2378 -112.1185 10.6866 102.0212 -135.1737 -11.1954 115.7675 112.6264 -120.4106 -15.4481 119.7442 103.7768 -121.031 -110.7586 12.4134 130.5692 -106.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 659.8131026884 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= 2.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 54 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00047 0.00131 0.00194 0.00212 0.00238 0.00542 0.00650 0.00995 0.01362 0.01366 0.01698 0.01865 0.02219 0.02337 0.02721 0.02855 0.03088 0.03193 0.03700 0.04094 0.04731 0.05075 0.06188 0.06568 0.06901 0.09173 0.09904 0.10544 0.11234 0.11526 0.11881 0.12202 0.13157 0.13546 0.14515 0.14978 0.15105 0.15899 0.16080 0.16531 0.17626 0.20899 0.24273 0.29003 0.30131 0.38754 0.39580 0.42933 0.45247 0.46008 0.46890 0.48753 0.54475 0.54728 0.54966 0.55092 0.55166 0.55237 0.55403 0.55964 0.88357 1.49632 -4.18996991e-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 2.64746 2.68322 2.61320 2.84858 3.05936 2.12858 1.82316 1.87477 2.42802 1.82706 1.82085 1.82115 1.82204 1.89332 1.91107 1.96326 2.93258 3.04003 2.77703 1.82161 1.81945 1.83618 1.91435 1.96548 1.87295 1.91762 1.87974 1.91129 2.21889 2.08242 1.99105 1.97732 2.04274 1.93684 1.90755 1.95817 1.88273 1.98022 2.23082 1.88211 2.17024 1.91531 1.88604 2.23517 2.17025 1.89601 1.91087 3.23194 3.10193 3.19883 2.91620 2.97118 3.41922 3.11230 3.11871 3.15507 3.12053 0.39882 -1.77064 2.43183 -2.52191 -0.10665 1.70137 -2.16655 -0.38338 2.03189 2.08345 -0.05494 -1.89934 0.30696 1.98555 -2.09134 0.01479 2.32136 2.23920 -1.73742 -1.20678 1.95005 0.96010 -2.16625 -2.44784 -0.18624 1.70024 -2.32135 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00001 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00004 0.00001 0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00035 -0.00039 -0.00036 -0.00040 -0.00036 -0.00040 0.00007 0.00006 0.00012 0.00016 0.00017 0.00021 0.00004 0.00007 0.00009 0.00012 -0.00009 -0.00012 -0.00007 -0.00010 -0.00004 -0.00005 -0.00006 -0.00007 0.00001 -0.00000 0.00003 -0.00006 0.00014 0.00007 -0.00000 -0.00002 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00011 -0.00007 -0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00013 0.00007 0.00007 0.00002 -0.00007 0.00003 0.00002 -0.00001 0.00004 0.00006 0.00002 -0.00008 0.00010 -0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00003 -0.00007 0.00002 0.00015 -0.00000 0.00001 -0.00005 -0.00000 0.00048 0.00054 0.00051 -0.00022 0.00017 -0.00023 0.00016 -0.00024 0.00015 -0.00023 -0.00025 0.00018 0.00016 -0.00018 -0.00020 -0.00006 -0.00003 -0.00007 -0.00004 -0.00006 -0.00025 -0.00001 -0.00019 0.00011 0.00007 0.00006 0.00002 0.00001 -0.00001 0.00004 -0.00006 0.00021 0.00003 -0.00000 -0.00003 -0.00010 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00010 -0.00013 -0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00011 0.00007 0.00006 0.00006 -0.00007 0.00003 0.00002 0.00000 0.00005 0.00007 0.00002 -0.00009 0.00013 -0.00001 -0.00007 -0.00001 0.00000 -0.00003 0.00002 -0.00006 0.00003 -0.00010 0.00002 0.00020 -0.00001 -0.00001 -0.00007 -0.00000 0.00046 0.00052 0.00048 -0.00056 -0.00022 -0.00059 -0.00024 -0.00059 -0.00025 -0.00016 -0.00019 0.00030 0.00032 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00008 -0.00015 -0.00037 -0.00008 -0.00029 0.00007 0.00002 -0.00000 -0.00004 2.64747 2.68321 2.61324 2.84852 3.05957 2.12861 1.82316 1.87474 2.42793 1.82707 1.82085 1.82115 1.82204 1.89334 1.91107 1.96329 2.93254 3.03994 2.77691 1.82161 1.81946 1.83619 1.91436 1.96544 1.87295 1.91761 1.87975 1.91133 2.21886 2.08253 1.99111 1.97738 2.04279 1.93677 1.90758 1.95820 1.88273 1.98028 2.23088 1.88213 2.17016 1.91544 1.88603 2.23510 2.17023 1.89602 1.91084 3.23196 3.10187 3.19886 2.91610 2.97120 3.41943 3.11229 3.11870 3.15500 3.12053 0.39928 -1.77012 2.43231 -2.52248 -0.10686 1.70078 -2.16679 -0.38397 2.03164 2.08330 -0.05512 -1.89904 0.30729 1.98553 -2.09133 0.01478 2.32140 2.23922 -1.73734 -1.20694 1.94968 0.96003 -2.16654 -2.44777 -0.18622 1.70024 -2.32139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001208 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.195930e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.401 1.4199 1.3828 1.5074 1.6189 1.1264 0.9648 0.9921 1.2849 0.9668 0.9636 0.9637 0.9642 1.0019 1.0113 1.0389 1.5519 1.6087 1.4695 0.964 0.9628 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.6841 112.6138 107.3122 109.8716 107.7014 109.5091 127.1333 119.3139 114.0785 113.292 117.0402 110.9725 109.2946 112.195 107.8726 113.4585 127.8163 107.837 124.3458 109.7393 108.0624 128.0659 124.346 108.6336 109.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 8 4 1 1 9 8 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 185.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7275 183.2797 167.0861 170.2358 195.9071 178.3215 178.6889 180.7721 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22.8505 -101.4502 139.3335 -144.495 -6.1103 97.4813 -124.134 -21.9658 116.4188 119.3731 -3.1476 -108.824 17.5877 113.7634 -119.8249 0.8477 133.0042 128.2965 -99.5469 -69.1435 111.7295 55.0099 -124.1171 -140.2506 -10.6708 97.4167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194189426 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:.0951,-.5319,-.559;-.7139,-1.368,.1966;-.7337,.2988,-1.364;.9206,.235,.2276;.9519,-1.3355,-1.4856;-1.9234,1.0312,-.7011;2.085,-1.5377,-1.2778;3.0312,-.4447,1.6845;-.7407,3.6513,1.0028;-4.0703,-.7901,1.4767;3.2555,-1.7576,-1.0452;3.8558,-1.3196,-1.6588;-2.6294,1.4363,-.1226;-2.2581,2.2734,.3277;3.499,-1.4821,-.1049;-2.9217,.7233,.5706;-1.6908,3.5047,.9926;-2.109,4.355,.8295;3.7601,-.9662,1.3358;4.0204,-1.586,2.0225;-3.2118,-.3582,1.5181;-2.5389,-1.0462,1.4494;.5061,-2.0637,-1.933; 0.000000 1.387211 0.000000 1.423033 2.283418 0.000000 1.374200 2.289614 2.296498 0.000000 1.496186 2.367699 2.350953 2.324353 0.000000 2.556945 2.832816 1.546348 3.096008 3.805804 0.000000 2.342730 3.168133 3.365361 2.600901 1.169681 4.795822 0.000000 3.696106 4.134255 4.900992 2.653063 3.894403 5.693638 3.296176 0.000000 4.542778 5.083651 4.103692 3.877115 5.824519 3.341695 6.333398 5.609727 0.000000 4.643339 3.638344 4.515280 5.245971 5.856189 3.559324 6.784854 7.112898 5.570997 0.000000 3.424506 4.177415 4.499369 3.322985 2.383055 5.892154 1.213458 3.037280 7.029951 7.807933 0.000000 3.996674 4.932316 4.875441 3.819776 2.909148 6.312159 1.824395 3.552851 7.274756 8.540194 0.963653 0.000000 3.389279 3.410973 2.535487 3.764139 4.729325 0.998635 5.692598 6.232654 3.120884 3.096786 6.759066 7.212048 0.000000 3.767388 3.957393 3.013997 3.777473 5.159062 1.647249 5.997076 6.099603 2.157955 3.740173 6.966601 7.364482 1.020473 0.000000 3.563071 4.225233 4.761535 3.115547 2.900972 6.006207 1.837945 2.120517 6.749306 7.763621 1.009669 1.602628 6.787813 6.887244 0.000000 3.457248 3.063908 2.951321 3.888407 4.844755 1.645839 5.796260 6.167788 3.676468 2.104846 6.850124 7.421517 1.036472 1.703569 6.822393 0.000000 4.678723 5.032907 4.092244 4.253846 6.045834 3.006788 6.696044 6.194573 0.961335 4.933657 7.503970 7.814599 2.530393 1.509970 7.280452 3.070686 0.000000 5.537834 5.924434 4.811969 5.149278 6.863692 3.664002 7.533569 7.084412 1.548308 5.544110 8.346013 8.600666 3.113894 2.146444 8.148194 3.730512 0.961540 0.000000 4.148618 4.634244 5.392855 3.276194 3.997848 6.359340 3.156456 0.961695 6.456739 7.833637 2.559298 3.016868 6.980319 6.908671 1.552339 6.934432 7.058196 7.938333 0.000000 4.814924 5.078966 6.133701 4.018260 4.667519 7.042558 3.826222 1.547732 7.151061 8.148100 3.166283 3.694569 7.612909 7.562222 2.192800 7.458835 7.719666 8.619050 0.960985 0.000000 3.908937 3.000890 3.857331 4.369694 5.226273 2.918094 6.104512 6.245790 4.737860 0.961909 7.096163 7.808232 2.500183 3.041659 6.995114 1.466767 4.184612 4.889191 7.000734 7.353052 0.000000 3.351943 2.236812 3.603144 3.886172 4.569836 3.052709 5.390709 5.607361 5.049646 1.552929 6.348571 7.115316 2.939690 3.515190 6.249897 2.012418 4.651667 5.453599 6.300501 6.606402 0.964849 0.000000 2.098405 2.551063 2.728097 3.181841 0.963915 4.122943 1.788558 4.699264 6.544803 5.847362 2.905372 3.442295 5.035795 5.617983 3.554934 5.077964 6.662723 7.461216 4.741081 5.312692 5.351832 4.663471 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:.3922,-.5517,-.3536;-.0262,-1.3317,.7145;-.6111,-.584,-1.3622;.6487,.7444,.0242;1.6417,-1.1166,-.9521;-2.0825,-.3328,-.9585;2.6981,-.6551,-.7542;2.6131,1.7534,1.4945;-2.504,2.9461,-.4705;-3.4019,-2.0231,1.8824;3.792,-.1805,-.5291;4.1949,.2336,-1.3003;-2.9669,-.1395,-.5369;-3.0945,.8706,-.4673;3.7487,.4997,.2158;-2.9829,-.595,.394;-3.2642,2.3674,-.3638;-4.0048,2.7831,-.8146;3.5408,1.5625,1.328;3.965,1.4454,2.1823;-2.8593,-1.25,1.7006;-1.9406,-1.4983,1.8594;1.6531,-2.0748,-1.0562; 1.1779863 0.4128181 0.3825928 -24.78813 -24.77484 -24.77437 -19.32888 -19.30674 -19.30489 -19.30077 -19.29665 -19.29076 -6.99736 -1.34231 -1.29906 -1.29221 -1.23621 -1.21361 -1.19714 -1.18854 -1.18441 -1.17259 -0.74928 -0.74231 -0.73242 -0.72205 -0.71863 -0.71694 -0.70991 -0.70111 -0.66971 -0.64472 -0.63551 -0.60250 -0.59021 -0.56748 -0.55860 -0.55461 -0.55163 -0.53761 -0.53102 -0.52709 -0.51858 -0.50461 -0.50236 -0.50078 -0.49284 -0.48685 -0.48441 -0.13809 -0.12507 -0.11185 -0.10112 -0.07631 -0.06114 -0.05383 -0.03642 -0.02750 -0.02014 -0.01305 -0.00473 0.00012 0.00609 0.01113 0.02267 0.02688 0.03851 0.04651 0.04971 0.05366 0.06538 0.06837 0.07196 0.07326 0.07780 0.08473 0.08724 0.09409 0.10578 0.11850 0.12044 0.12758 0.14214 0.14371 0.14730 0.14915 0.16058 0.16414 0.17489 0.17978 0.18378 0.19599 0.20498 0.21218 0.22384 0.23167 0.24169 0.24949 0.25058 0.27951 0.29777 0.30381 0.31455 0.33523 0.34149 0.35905 0.36413 0.36525 0.37242 0.38099 0.38871 0.40502 0.41494 0.42151 0.43286 0.44827 0.46534 0.47323 0.48197 0.49171 0.51851 0.52644 0.63019 0.75753 0.76763 0.77660 0.78744 0.80393 0.81242 0.82074 0.82906 0.83736 0.84685 0.85731 0.86972 0.88229 0.89071 0.89716 0.90831 0.91921 0.93850 0.96591 1.04140 1.06287 1.07624 1.10102 1.10699 1.10989 1.12517 1.13947 1.15231 1.16264 1.17915 1.19731 1.20501 1.23482 1.24562 1.25555 1.26034 1.26738 1.28423 1.29259 1.29806 1.31825 1.32691 1.33402 1.34708 1.35110 1.37987 1.38871 1.41277 1.43256 1.44595 1.45910 1.46846 1.47775 1.51486 1.55566 1.56843 1.58569 1.62412 1.63984 1.71428 1.74063 1.74474 1.78573 1.82111 1.82544 1.84352 1.84694 1.87030 1.88832 1.92180 1.93116 1.95594 1.96964 1.98391 2.00379 2.08024 2.09212 2.10828 2.14790 2.17153 2.18868 2.23604 2.26436 2.31462 2.32291 2.35898 2.39138 2.42252 2.44836 2.46885 2.50528 2.57687 2.58311 2.59318 2.65064 2.71342 2.95244 2.96195 2.99005 2.99959 3.00540 3.02642 3.03259 3.06986 3.10112 3.12037 3.13075 3.13604 3.13648 3.15429 3.17205 3.20769 3.34461 3.44055 3.47990 3.52201 3.53751 3.55635 3.63956 3.64812 3.65277 3.66856 3.68221 3.68752 3.69006 3.70261 3.70652 3.71478 3.73245 3.73834 3.74544 3.77244 3.79181 3.85927 3.93084 3.97284 4.12040 4.14050 4.26491 4.51993 4.53018 4.78150 4.79934 4.80373 4.84548 4.88192 4.92146 5.11997 5.15363 5.21986 5.22419 5.35784 5.46022 5.46671 5.47669 5.55879 5.61065 5.68705 5.84167 6.15651 6.18277 6.24110 6.27625 6.31663 6.33060 6.40679 6.44814 6.49727 14.42317 49.68908 49.70384 49.72210 49.74573 49.75348 49.77462 66.69900 66.70406 66.71414 1-A. -0.6954 1.8126 0.9651 2.1680 2.1548 -32.7905 -46.5174 -3.0523 1.6791 -4.5200 27.8725 -7.0728 -20.7997 -3.0523 1.6791 -4.5200 -0.4314 20.8935 23.7534 -59.7438 43.4247 2.1312 28.9601 2.9499 -2.7885 53.9751 -1409.0975 -377.7190 -334.2321 -15.9727 38.2807 -132.0361 -53.1672 42.1816 -1.9981 -235.7756 -247.6356 -103.3503 -90.3037 14.0776 64.7760 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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; 0.000000 1.400977 0.000000 1.419900 2.306284 0.000000 1.382848 2.316222 2.294173 0.000000 1.507403 2.343474 2.364311 2.361525 0.000000 2.722583 2.915443 1.618943 3.499253 3.833265 0.000000 2.281145 3.319916 3.056708 2.577397 1.126395 4.648000 0.000000 3.302956 4.287059 4.056468 2.061287 3.635758 5.346032 3.149995 0.000000 5.800678 5.986739 4.858855 5.807896 7.149625 3.688988 7.722137 7.049061 0.000000 4.540544 3.417694 4.566564 5.205102 5.649994 3.679905 6.685875 7.161230 5.312008 0.000000 3.397004 4.500550 4.089765 3.275679 2.410543 5.708454 1.284854 2.992462 8.501552 7.880895 0.000000 4.006478 5.197995 4.426916 3.967632 2.990244 6.024070 1.925327 3.615971 8.765732 8.513252 0.964182 0.000000 3.553551 3.442030 2.592919 4.284210 4.713025 0.992086 5.585398 6.157639 3.257130 3.182863 6.672589 7.010835 0.000000 4.220327 4.243454 3.185684 4.713171 5.458330 1.662816 6.230136 6.417615 2.273831 3.750972 7.222172 7.519472 1.011294 0.000000 3.506408 4.646179 4.242850 2.978269 2.908359 5.826729 1.891075 2.138544 8.273477 7.965822 1.001904 1.603700 6.773761 7.223611 0.000000 3.514745 3.018890 2.944122 4.225917 4.752823 1.642014 5.704611 6.188297 3.684716 2.164788 6.846897 7.309575 1.038911 1.714218 6.923528 0.000000 5.497055 5.643692 4.434936 5.728931 6.773291 3.093311 7.422598 7.156601 0.963555 4.917901 8.284670 8.519678 2.562029 1.551852 8.169489 3.134676 0.000000 6.295951 6.461395 5.137982 6.597935 7.494620 3.761437 8.141242 8.003977 1.557775 5.587190 8.995313 9.160164 3.191358 2.241742 8.922166 3.841047 0.963955 0.000000 3.898063 4.970647 4.616994 2.829093 3.892856 6.022792 3.145712 0.966841 7.824032 8.008846 2.594901 3.104691 6.891037 7.170429 1.608715 6.987633 7.907207 8.715373 0.000000 4.721127 5.677221 5.516297 3.570556 4.726751 6.875287 3.970511 1.561743 8.477686 8.639642 3.317663 3.822770 7.708069 7.957211 2.329156 7.744856 8.635192 9.463479 0.962814 0.000000 3.727463 2.749293 3.710749 4.329998 4.954469 2.876858 5.945787 6.287683 4.675549 0.963709 7.108109 7.724704 2.499486 3.079672 7.145944 1.469542 4.313813 5.071758 7.141016 7.792582 0.000000 3.059470 1.901845 3.367455 3.694544 4.206243 2.975614 5.196415 5.660289 5.284592 1.572023 6.360983 7.035506 2.915425 3.623389 6.418441 2.014016 4.949398 5.753913 6.483587 7.120295 0.971665 0.000000 2.095167 2.365310 3.063404 3.013217 0.964774 4.342373 1.748990 4.298207 7.781092 5.581050 2.928001 3.557796 5.123684 5.962808 3.508728 5.020195 7.366099 8.087862 4.545822 5.291250 5.013908 4.187514 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:.5806,-.5379,-.0933;-.096,-1.6594,.4037;-.2923,.2214,-.9165;1.0936,.2621,.9113;1.7064,-1.0409,-.9604;-1.9108,.2254,-.8822;2.6825,-.4791,-.9779;2.6992,1.3753,1.5684;-4.1521,2.7383,.6246;-3.323,-2.4797,1.1744;3.797,.1588,-.9356;4.0386,.6713,-1.7158;-2.8706,.0527,-.6998;-3.3714,.8973,-.4576;3.843,.747,-.1258;-2.9289,-.6859,.0284;-4.201,2.1732,-.1543;-4.8768,2.5344,-.7392;3.567,1.6028,1.2081;4.1646,1.7608,1.9463;-2.7615,-1.7027,1.0761;-1.8323,-1.9852,1.1081;1.818,-1.9991,-.9439; 1.2519055 0.3826612 0.3448573 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-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 -2.73591718e-01 7.13117316e-01 3.79690412e-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 0.003136684 -0.003020273 -0.004163235 -0.006528743 -0.003669156 0.004256097 -0.002414395 0.002556261 -0.003477976 0.006483164 0.003242031 0.004018207 -0.000622938 -0.001356575 -0.001128141 -0.001269696 0.000773057 0.000008817 -0.002300951 0.000786853 0.000096474 -0.003102102 0.002873186 0.001416593 0.003355749 0.000717526 0.000870093 -0.002870514 -0.001289966 0.001103844 0.002545398 -0.000229036 0.000697803 0.001595458 0.000132134 -0.001306117 -0.000054121 0.000364057 0.000759581 -0.001009408 -0.001987929 -0.000989946 0.000176438 -0.000243022 -0.001240655 0.000323814 0.001585957 -0.001366470 -0.000901397 -0.001025993 -0.000180377 -0.001468503 0.003390463 0.000280921 0.000323096 -0.000629400 -0.002042112 0.001771269 -0.001469445 0.002984372 0.000077342 0.001329529 -0.000211432 0.003796374 -0.003079785 -0.000563666 -0.001042019 0.000249525 0.000177326 0.006528743 0.002234771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902173469188 -783.902174630367 -0.000001161179 -783.902174630726 -0.000000000359 -783.902174645004 -0.000000014278 -783.902174645156 -0.000000000152 -783.902174645168 -0.000000000012 -783.902174645 6 7.815400925448e+02 -3.154907073403e+03 9.355023916127e+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) PT19149.800S Wed Jun 28 11:21:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.027563 -0.399733 -0.428392 -0.418044 -0.772619 0.373463 0.600318 0.314558 0.313503 0.317941 -0.635967 0.313992 -0.627885 0.533803 0.477742 0.495356 -0.598959 0.326772 -0.583890 0.312499 -0.575538 0.332288 0.301230 1.00000 -24.79165 -24.78853 -24.77851 -19.34068 -19.30965 -19.30439 -19.29657 -19.29122 -19.26815 -7.00960 -1.34619 -1.30430 -1.29919 -1.24471 -1.20972 -1.19218 -1.18383 -1.17782 -1.15411 -0.76038 -0.74923 -0.73765 -0.72923 -0.71475 -0.70831 -0.70638 -0.68540 -0.66790 -0.64988 -0.64024 -0.59957 -0.58665 -0.56748 -0.56148 -0.55471 -0.55061 -0.54121 -0.53695 -0.53072 -0.51915 -0.51155 -0.49724 -0.49642 -0.49169 -0.48963 -0.46228 -0.13434 -0.12156 -0.10655 -0.09115 -0.07349 -0.06527 -0.04778 -0.03275 -0.02898 -0.02469 -0.00706 -0.00362 0.00787 0.01003 0.01662 0.02610 0.03188 0.03688 0.03947 0.05097 0.05656 0.05839 0.06566 0.06679 0.07614 0.08170 0.08508 0.08804 0.09579 0.10354 0.10915 0.12646 0.13045 0.13539 0.14001 0.14394 0.14996 0.15170 0.16541 0.17450 0.17548 0.19109 0.19691 0.20240 0.20920 0.21615 0.22834 0.23454 0.25246 0.26246 0.27849 0.30919 0.32022 0.34255 0.34648 0.35125 0.36089 0.36909 0.37302 0.38279 0.38704 0.39162 0.40530 0.41061 0.41917 0.43131 0.43601 0.44636 0.47343 0.48651 0.51193 0.51711 0.52504 0.63898 0.74783 0.75668 0.78154 0.79176 0.80525 0.81659 0.82231 0.82958 0.84804 0.86741 0.87406 0.87870 0.88545 0.89482 0.90590 0.91306 0.92966 0.94663 0.96106 1.02108 1.05948 1.07378 1.09213 1.10949 1.12156 1.13728 1.15444 1.17177 1.18299 1.20543 1.21098 1.22220 1.23584 1.24109 1.24818 1.26711 1.27061 1.28094 1.28692 1.29986 1.30122 1.31199 1.32636 1.33282 1.33836 1.34893 1.36412 1.37793 1.40253 1.42140 1.44366 1.46616 1.48607 1.50688 1.52761 1.59815 1.61805 1.63144 1.65932 1.72400 1.74879 1.76363 1.81199 1.82929 1.84053 1.86407 1.86975 1.88550 1.89323 1.90408 1.92062 1.94201 1.94994 2.03523 2.05813 2.08073 2.10554 2.12490 2.15436 2.16766 2.18511 2.19445 2.25714 2.29658 2.32611 2.36271 2.38962 2.42968 2.45690 2.50043 2.51704 2.54608 2.58294 2.58962 2.61808 2.68571 2.88963 2.95946 2.97048 2.98504 2.99823 3.02196 3.03409 3.03722 3.08265 3.11323 3.13362 3.14272 3.15290 3.16768 3.18881 3.20035 3.31550 3.47743 3.51140 3.52613 3.55679 3.57532 3.62881 3.63842 3.65284 3.66949 3.67755 3.67989 3.68874 3.69465 3.70708 3.71275 3.72729 3.74135 3.74716 3.76365 3.78255 3.83865 3.88668 3.95887 4.10255 4.11537 4.23614 4.51711 4.53713 4.76724 4.79827 4.81834 4.84103 4.87799 4.89197 5.12917 5.14466 5.20331 5.21862 5.34802 5.46125 5.47837 5.50039 5.54151 5.58435 5.66222 5.77471 6.15813 6.19218 6.20725 6.26546 6.29101 6.34052 6.41914 6.47477 6.52427 14.40782 49.68057 49.71933 49.72182 49.74298 49.75368 49.77583 66.68461 66.69699 66.70433 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 1.031762 -0.468217 -0.390092 -0.378154 -0.802028 0.395958 0.602851 0.326486 0.324448 0.326857 -0.657656 0.316651 -0.613930 0.558071 0.456131 0.482300 -0.635901 0.329324 -0.611788 0.318699 -0.596371 0.339155 0.345446 1.00000 -1.38219480e+00 6.36385911e-01 1.01521463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5132 1.6175 0.2580 3.8763 17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887 38.6360 -10.9633 -27.6727 -6.7342 -1.7925 1.0887 -93.5844 -0.4168 7.5481 -73.5360 103.1829 3.7945 31.4929 14.8661 13.2845 25.8438 -1232.7728 -424.9384 -270.9157 -191.2898 80.5491 -123.7672 -3.7681 24.9048 13.2948 -84.3511 -283.4821 -102.2168 -20.8082 -30.1795 40.6410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021746 6.203E-9 4.383E-6 12.6604523,5.6732527,-18.333705,-18.1618257,-5.4651613,7.8040562 C01 [X(B1F3H13O6)] -0.7929944 1.2382122 0.4046561 0.000007508 0.000010116 0.000001774 -0.000002226 -0.000005217 -0.000003115 0.000000130 -0.000001823 -0.000006578 0.000000071 -0.000002427 0.000001994 0.000002123 -0.000007944 0.000008903 -0.000004700 -0.000000568 0.000001969 0.000012322 0.000002231 -0.000003019 -0.000003471 -0.000000518 0.000002562 -0.000000379 0.000004248 0.000000894 -0.000000390 -0.000001397 0.000000914 -0.000008490 0.000002300 -0.000008762 -0.000000312 -0.000001293 0.000000721 0.000004418 0.000005227 0.000007476 -0.000003113 0.000000456 -0.000004494 -0.000000945 -0.000001504 0.000007559 0.000001169 -0.000003835 -0.000006156 0.000004201 -0.000005722 0.000005467 -0.000001717 0.000000230 -0.000002503 -0.000000236 0.000004618 -0.000005930 0.000000595 -0.000002661 0.000000397 -0.000008830 0.000005255 0.000001849 0.000003332 -0.000001148 -0.000000034 -0.000001059 0.000001377 -0.000001887 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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF8 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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; Optimization basicity/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.401 1.4199 1.3828 1.5074 1.6189 1.1264 0.9648 0.9921 1.2849 0.9668 0.9636 0.9637 0.9642 1.0019 1.0113 1.0389 1.5519 1.6087 1.4695 0.964 0.9628 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.6841 112.6138 107.3122 109.8716 107.7014 109.5091 127.1333 119.3139 114.0785 113.292 117.0402 110.9725 109.2946 112.195 107.8726 113.4585 127.8163 107.837 124.3458 109.7393 108.0624 128.0659 124.346 108.6336 109.4848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 4 1 1 9 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 185.1767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7275 183.2797 167.0861 170.2358 195.9071 178.3215 178.6889 180.7721 178.7931 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 22.8505 -101.4502 139.3335 -144.495 -6.1103 97.4813 -124.134 -21.9658 116.4188 119.3731 -3.1476 -108.824 17.5877 113.7634 -119.8249 0.8477 133.0042 128.2965 -99.5469 -69.1435 111.7295 55.0099 -124.1171 -140.2506 -10.6708 97.4167 -133.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00035 0.00058 0.00100 0.00110 0.00153 0.00256 0.00401 0.00526 0.00708 0.00786 0.01010 0.01086 0.01135 0.01530 0.01847 0.02043 0.02083 0.02221 0.02284 0.02515 0.02890 0.03037 0.03121 0.03604 0.03730 0.03859 0.04276 0.04414 0.04884 0.05671 0.05928 0.07635 0.07923 0.08353 0.08447 0.08977 0.09284 0.10056 0.10312 0.10414 0.13466 0.16560 0.17457 0.24968 0.26293 0.27931 0.29459 0.34445 0.39556 0.40213 0.41408 0.42437 0.49960 0.51985 0.52988 0.53256 0.53364 0.53540 0.53780 0.53899 0.58268 0.82205 Angle between quadratic step and forces= 79.85 degrees. 1 2 3 0.00363724 0.00000445 0.00000000 0.00000186 0.00000009 0.00000009 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 2.64746 2.68322 2.61320 2.84858 3.05936 2.12858 1.82316 1.87477 2.42802 1.82706 1.82085 1.82115 1.82204 1.89332 1.91107 1.96326 2.93258 3.04003 2.77703 1.82161 1.81945 1.83618 1.91435 1.96548 1.87295 1.91762 1.87974 1.91129 2.21889 2.08242 1.99105 1.97732 2.04274 1.93684 1.90755 1.95817 1.88273 1.98022 2.23082 1.88211 2.17024 1.91531 1.88604 2.23517 2.17025 1.89601 1.91087 3.23194 3.10193 3.19883 2.91620 2.97118 3.41922 3.11230 3.11871 3.15507 3.12053 0.39882 -1.77064 2.43183 -2.52191 -0.10665 1.70137 -2.16655 -0.38338 2.03189 2.08345 -0.05494 -1.89934 0.30696 1.98555 -2.09134 0.01479 2.32136 2.23920 -1.73742 -1.20678 1.95005 0.96010 -2.16625 -2.44784 -0.18624 1.70024 -2.32135 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00013 -0.00016 0.00015 0.00046 -0.00001 -0.00002 -0.00074 0.00004 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00002 0.00003 -0.00039 -0.00009 0.00001 0.00001 0.00001 0.00010 -0.00013 0.00001 -0.00010 -0.00005 0.00018 -0.00037 0.00025 0.00005 0.00028 -0.00003 -0.00034 0.00012 0.00005 0.00007 0.00005 0.00029 -0.00001 -0.00029 -0.00018 -0.00001 -0.00054 0.00003 -0.00001 -0.00005 0.00004 -0.00031 0.00000 -0.00029 0.00018 -0.00004 0.00005 -0.00021 -0.00017 -0.00015 0.00217 0.00233 0.00220 -0.00316 -0.00228 -0.00325 -0.00237 -0.00320 -0.00233 -0.00273 -0.00289 0.00150 0.00125 0.00081 0.00055 0.00049 -0.00054 0.00021 -0.00082 -0.00148 0.00027 -0.00127 0.00048 0.00168 0.00167 0.00157 0.00156 -0.00001 0.00002 0.00013 -0.00016 0.00015 0.00046 -0.00001 -0.00002 -0.00074 0.00004 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00002 0.00003 -0.00039 -0.00009 0.00001 0.00001 0.00001 0.00010 -0.00013 0.00001 -0.00010 -0.00005 0.00018 -0.00037 0.00025 0.00005 0.00028 -0.00003 -0.00034 0.00012 0.00005 0.00007 0.00005 0.00029 -0.00001 -0.00029 -0.00018 -0.00001 -0.00054 0.00003 -0.00001 -0.00005 0.00004 -0.00031 0.00000 -0.00029 0.00018 -0.00004 0.00005 -0.00021 -0.00017 -0.00015 0.00217 0.00233 0.00220 -0.00316 -0.00228 -0.00325 -0.00237 -0.00320 -0.00233 -0.00273 -0.00289 0.00150 0.00125 0.00081 0.00055 0.00049 -0.00054 0.00021 -0.00082 -0.00148 0.00027 -0.00127 0.00048 0.00168 0.00167 0.00157 0.00156 2.64745 2.68324 2.61334 2.84842 3.05951 2.12904 1.82315 1.87476 2.42728 1.82710 1.82086 1.82115 1.82204 1.89342 1.91106 1.96327 2.93260 3.03964 2.77694 1.82162 1.81946 1.83619 1.91445 1.96535 1.87296 1.91752 1.87969 1.91148 2.21853 2.08267 1.99110 1.97759 2.04270 1.93649 1.90767 1.95822 1.88280 1.98027 2.23110 1.88210 2.16996 1.91513 1.88603 2.23463 2.17028 1.89600 1.91082 3.23198 3.10162 3.19884 2.91591 2.97135 3.41918 3.11235 3.11850 3.15490 3.12037 0.40098 -1.76831 2.43403 -2.52507 -0.10893 1.69812 -2.16892 -0.38658 2.02957 2.08073 -0.05783 -1.89783 0.30821 1.98636 -2.09079 0.01529 2.32082 2.23941 -1.73824 -1.20827 1.95032 0.95883 -2.16577 -2.44615 -0.18458 1.70181 -2.31979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.012251 0.003638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016921e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 653.9817625800 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) -0.0193479793 0.000000 1.400977 0.000000 1.419900 2.306284 0.000000 1.382848 2.316222 2.294173 0.000000 1.507403 2.343474 2.364311 2.361525 0.000000 2.722583 2.915443 1.618943 3.499253 3.833265 0.000000 2.281145 3.319916 3.056708 2.577397 1.126395 4.648000 0.000000 3.302956 4.287059 4.056468 2.061287 3.635758 5.346032 3.149995 0.000000 5.800678 5.986739 4.858855 5.807896 7.149625 3.688988 7.722137 7.049061 0.000000 4.540544 3.417694 4.566564 5.205102 5.649994 3.679905 6.685875 7.161230 5.312008 0.000000 3.397004 4.500550 4.089765 3.275679 2.410543 5.708454 1.284854 2.992462 8.501552 7.880895 0.000000 4.006478 5.197995 4.426916 3.967632 2.990244 6.024070 1.925327 3.615971 8.765732 8.513252 0.964182 0.000000 3.553551 3.442030 2.592919 4.284210 4.713025 0.992086 5.585398 6.157639 3.257130 3.182863 6.672589 7.010835 0.000000 4.220327 4.243454 3.185684 4.713171 5.458330 1.662816 6.230136 6.417615 2.273831 3.750972 7.222172 7.519472 1.011294 0.000000 3.506408 4.646179 4.242850 2.978269 2.908359 5.826729 1.891075 2.138544 8.273477 7.965822 1.001904 1.603700 6.773761 7.223611 0.000000 3.514745 3.018890 2.944122 4.225917 4.752823 1.642014 5.704611 6.188297 3.684716 2.164788 6.846897 7.309575 1.038911 1.714218 6.923528 0.000000 5.497055 5.643692 4.434936 5.728931 6.773291 3.093311 7.422598 7.156601 0.963555 4.917901 8.284670 8.519678 2.562029 1.551852 8.169489 3.134676 0.000000 6.295951 6.461395 5.137982 6.597935 7.494620 3.761437 8.141242 8.003977 1.557775 5.587190 8.995313 9.160164 3.191358 2.241742 8.922166 3.841047 0.963955 0.000000 3.898063 4.970647 4.616994 2.829093 3.892856 6.022792 3.145712 0.966841 7.824032 8.008846 2.594901 3.104691 6.891037 7.170429 1.608715 6.987633 7.907207 8.715373 0.000000 4.721127 5.677221 5.516297 3.570556 4.726751 6.875287 3.970511 1.561743 8.477686 8.639642 3.317663 3.822770 7.708069 7.957211 2.329156 7.744856 8.635192 9.463479 0.962814 0.000000 3.727463 2.749293 3.710749 4.329998 4.954469 2.876858 5.945787 6.287683 4.675549 0.963709 7.108109 7.724704 2.499486 3.079672 7.145944 1.469542 4.313813 5.071758 7.141016 7.792582 0.000000 3.059470 1.901845 3.367455 3.694544 4.206243 2.975614 5.196415 5.660289 5.284592 1.572023 6.360983 7.035506 2.915425 3.623389 6.418441 2.014016 4.949398 5.753913 6.483587 7.120295 0.971665 0.000000 2.095167 2.365310 3.063404 3.013217 0.964774 4.342373 1.748990 4.298207 7.781092 5.581050 2.928001 3.557796 5.123684 5.962808 3.508728 5.020195 7.366099 8.087862 4.545822 5.291250 5.013908 4.187514 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:.5806,-.5379,-.0933;-.096,-1.6594,.4037;-.2923,.2214,-.9165;1.0936,.2621,.9113;1.7064,-1.0409,-.9604;-1.9108,.2254,-.8822;2.6825,-.4791,-.9779;2.6992,1.3753,1.5684;-4.1521,2.7383,.6246;-3.323,-2.4797,1.1744;3.797,.1588,-.9356;4.0386,.6713,-1.7158;-2.8706,.0527,-.6998;-3.3714,.8973,-.4576;3.843,.747,-.1258;-2.9289,-.6859,.0284;-4.201,2.1732,-.1543;-4.8768,2.5344,-.7392;3.567,1.6028,1.2081;4.1646,1.7608,1.9463;-2.7615,-1.7027,1.0761;-1.8323,-1.9852,1.1081;1.818,-1.9991,-.9439; 1.2519055 0.3826612 0.3448573 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= 2.41D-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 -783.902174645193 -783.902174645 1 7.815400934616e+02 -3.154907091983e+03 9.355024092751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.74D+01 1.34D+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= 1.82D+00 2.29D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.29D-05 9.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.60D-08 3.19D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.30D-11 9.55D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.47D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.138 1.735 62.582 -0.953 0.211 57.266 75.253 2.108 73.540 -0.039 -0.155 69.774 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3036S Wed Jun 28 11:28:41 2023 -24.79165 -24.78853 -24.77851 -19.34068 -19.30965 -19.30439 -19.29657 -19.29122 -19.26815 -7.00960 -1.34619 -1.30430 -1.29919 -1.24471 -1.20972 -1.19218 -1.18383 -1.17782 -1.15411 -0.76038 -0.74923 -0.73765 -0.72923 -0.71475 -0.70831 -0.70638 -0.68540 -0.66790 -0.64988 -0.64024 -0.59957 -0.58665 -0.56748 -0.56148 -0.55471 -0.55061 -0.54121 -0.53695 -0.53072 -0.51915 -0.51155 -0.49724 -0.49642 -0.49169 -0.48963 -0.46228 -0.13434 -0.12156 -0.10655 -0.09115 -0.07349 -0.06527 -0.04778 -0.03275 -0.02898 -0.02469 -0.00706 -0.00362 0.00787 0.01003 0.01662 0.02610 0.03188 0.03688 0.03947 0.05097 0.05656 0.05839 0.06566 0.06679 0.07614 0.08170 0.08508 0.08804 0.09579 0.10354 0.10915 0.12646 0.13045 0.13539 0.14001 0.14394 0.14996 0.15170 0.16541 0.17450 0.17548 0.19109 0.19691 0.20240 0.20920 0.21615 0.22834 0.23454 0.25246 0.26246 0.27849 0.30919 0.32022 0.34255 0.34648 0.35125 0.36089 0.36909 0.37302 0.38279 0.38704 0.39162 0.40530 0.41061 0.41917 0.43131 0.43601 0.44636 0.47343 0.48651 0.51193 0.51711 0.52504 0.63898 0.74783 0.75668 0.78154 0.79176 0.80525 0.81659 0.82231 0.82958 0.84804 0.86741 0.87406 0.87870 0.88545 0.89482 0.90590 0.91306 0.92966 0.94663 0.96106 1.02108 1.05948 1.07378 1.09213 1.10949 1.12156 1.13728 1.15444 1.17177 1.18299 1.20543 1.21098 1.22220 1.23584 1.24109 1.24818 1.26711 1.27061 1.28094 1.28692 1.29986 1.30122 1.31199 1.32636 1.33282 1.33836 1.34893 1.36412 1.37793 1.40253 1.42140 1.44366 1.46616 1.48607 1.50688 1.52761 1.59815 1.61805 1.63144 1.65932 1.72400 1.74879 1.76363 1.81199 1.82929 1.84053 1.86407 1.86975 1.88550 1.89323 1.90408 1.92062 1.94201 1.94994 2.03523 2.05813 2.08073 2.10554 2.12490 2.15436 2.16766 2.18511 2.19445 2.25714 2.29658 2.32611 2.36271 2.38962 2.42968 2.45690 2.50043 2.51704 2.54608 2.58294 2.58962 2.61808 2.68571 2.88963 2.95946 2.97048 2.98504 2.99823 3.02196 3.03409 3.03722 3.08265 3.11323 3.13362 3.14272 3.15290 3.16768 3.18881 3.20035 3.31550 3.47743 3.51140 3.52613 3.55679 3.57532 3.62881 3.63842 3.65284 3.66949 3.67755 3.67989 3.68874 3.69465 3.70708 3.71275 3.72729 3.74135 3.74716 3.76365 3.78255 3.83865 3.88668 3.95887 4.10255 4.11537 4.23614 4.51711 4.53713 4.76724 4.79827 4.81834 4.84103 4.87799 4.89197 5.12917 5.14466 5.20331 5.21862 5.34802 5.46125 5.47837 5.50039 5.54151 5.58435 5.66222 5.77471 6.15813 6.19218 6.20725 6.26546 6.29101 6.34052 6.41914 6.47477 6.52427 14.40782 49.68057 49.71933 49.72182 49.74298 49.75368 49.77583 66.68461 66.69699 66.70433 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 1.031762 -0.468217 -0.390092 -0.378155 -0.802028 0.395958 0.602851 0.326486 0.324448 0.326857 -0.657656 0.316651 -0.613930 0.558071 0.456131 0.482300 -0.635901 0.329324 -0.611788 0.318699 -0.596371 0.339155 0.345446 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.031762 -0.468217 -0.390092 -0.378155 0.146268 0.115125 0.822398 0.017871 0.033397 0.069641 1.00000 -1.38219467e+00 6.36385967e-01 1.01521438e-01 7.01380372e+01 1.73529360e+00 6.25822902e+01 -9.52520661e-01 2.11242476e-01 5.72657853e+01 -1.3344 -0.5502 -0.0012 0.0005 0.0007 3.1836 9.1147 15.6372 24.8479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021746 1.352E-9 4.384E-6 0.1716522 0.191293 -783.7108816 -783.7099374 -783.7823046 12.6604525,5.6732527,-18.3337052,-18.1618287,-5.4651628,7.8040576 C01 [X(B1F3H13O6)] -0.7929943 1.2382122 0.4046561 2.1321074 -0.19051 -0.0542151 -0.2845207 1.9459484 0.0988113 -0.0215745 0.0397259 1.7827979 -1.1250972 -0.0931564 0.2293578 -0.1665367 -0.5872489 0.0438875 0.2687843 0.023027 -0.520093 -0.7826311 0.3493279 0.0232865 0.4444661 -1.09265 0.1025522 -0.0395148 0.1639868 -0.4994772 -0.8699596 0.0268253 -0.2775107 0.0137526 -0.4681741 -0.0800371 -0.3435834 -0.0358494 -0.7783507 -1.4534538 0.2034719 0.2045261 0.2281439 -0.6384608 -0.2096698 0.2490637 -0.2599028 -0.7966799 0.8468765 -0.408516 -0.1432911 -0.3358619 0.5045293 0.0723408 -0.1669829 0.1008321 0.3838213 1.9474839 -0.1121737 -0.1251954 -0.0340938 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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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; 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 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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 46 653.9817625800 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) -0.0193479793 0.000000 1.400977 0.000000 1.419900 2.306284 0.000000 1.382848 2.316222 2.294173 0.000000 1.507403 2.343474 2.364311 2.361525 0.000000 2.722583 2.915443 1.618943 3.499253 3.833265 0.000000 2.281145 3.319916 3.056708 2.577397 1.126395 4.648000 0.000000 3.302956 4.287059 4.056468 2.061287 3.635758 5.346032 3.149995 0.000000 5.800678 5.986739 4.858855 5.807896 7.149625 3.688988 7.722137 7.049061 0.000000 4.540544 3.417694 4.566564 5.205102 5.649994 3.679905 6.685875 7.161230 5.312008 0.000000 3.397004 4.500550 4.089765 3.275679 2.410543 5.708454 1.284854 2.992462 8.501552 7.880895 0.000000 4.006478 5.197995 4.426916 3.967632 2.990244 6.024070 1.925327 3.615971 8.765732 8.513252 0.964182 0.000000 3.553551 3.442030 2.592919 4.284210 4.713025 0.992086 5.585398 6.157639 3.257130 3.182863 6.672589 7.010835 0.000000 4.220327 4.243454 3.185684 4.713171 5.458330 1.662816 6.230136 6.417615 2.273831 3.750972 7.222172 7.519472 1.011294 0.000000 3.506408 4.646179 4.242850 2.978269 2.908359 5.826729 1.891075 2.138544 8.273477 7.965822 1.001904 1.603700 6.773761 7.223611 0.000000 3.514745 3.018890 2.944122 4.225917 4.752823 1.642014 5.704611 6.188297 3.684716 2.164788 6.846897 7.309575 1.038911 1.714218 6.923528 0.000000 5.497055 5.643692 4.434936 5.728931 6.773291 3.093311 7.422598 7.156601 0.963555 4.917901 8.284670 8.519678 2.562029 1.551852 8.169489 3.134676 0.000000 6.295951 6.461395 5.137982 6.597935 7.494620 3.761437 8.141242 8.003977 1.557775 5.587190 8.995313 9.160164 3.191358 2.241742 8.922166 3.841047 0.963955 0.000000 3.898063 4.970647 4.616994 2.829093 3.892856 6.022792 3.145712 0.966841 7.824032 8.008846 2.594901 3.104691 6.891037 7.170429 1.608715 6.987633 7.907207 8.715373 0.000000 4.721127 5.677221 5.516297 3.570556 4.726751 6.875287 3.970511 1.561743 8.477686 8.639642 3.317663 3.822770 7.708069 7.957211 2.329156 7.744856 8.635192 9.463479 0.962814 0.000000 3.727463 2.749293 3.710749 4.329998 4.954469 2.876858 5.945787 6.287683 4.675549 0.963709 7.108109 7.724704 2.499486 3.079672 7.145944 1.469542 4.313813 5.071758 7.141016 7.792582 0.000000 3.059470 1.901845 3.367455 3.694544 4.206243 2.975614 5.196415 5.660289 5.284592 1.572023 6.360983 7.035506 2.915425 3.623389 6.418441 2.014016 4.949398 5.753913 6.483587 7.120295 0.971665 0.000000 2.095167 2.365310 3.063404 3.013217 0.964774 4.342373 1.748990 4.298207 7.781092 5.581050 2.928001 3.557796 5.123684 5.962808 3.508728 5.020195 7.366099 8.087862 4.545822 5.291250 5.013908 4.187514 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:.5806,-.5379,-.0933;-.096,-1.6594,.4037;-.2923,.2214,-.9165;1.0936,.2621,.9113;1.7064,-1.0409,-.9604;-1.9108,.2254,-.8822;2.6825,-.4791,-.9779;2.6992,1.3753,1.5684;-4.1521,2.7383,.6246;-3.323,-2.4797,1.1744;3.797,.1588,-.9356;4.0386,.6713,-1.7158;-2.8706,.0527,-.6998;-3.3714,.8973,-.4576;3.843,.747,-.1258;-2.9289,-.6859,.0284;-4.201,2.1732,-.1543;-4.8768,2.5344,-.7392;3.567,1.6028,1.2081;4.1646,1.7608,1.9463;-2.7615,-1.7027,1.0761;-1.8323,-1.9852,1.1081;1.818,-1.9991,-.9439; 1.2519055 0.3826612 0.3448573 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= 2.41D-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 -783.902174645169 -783.902174645 1 7.815400927190e+02 -3.154907092165e+03 9.355024102001e+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. PT71.600S Wed Jun 28 11:28:52 2023 -24.79165 -24.78853 -24.77851 -19.34068 -19.30964 -19.30439 -19.29657 -19.29122 -19.26815 -7.00960 -1.34619 -1.30430 -1.29919 -1.24471 -1.20972 -1.19218 -1.18383 -1.17782 -1.15411 -0.76038 -0.74923 -0.73765 -0.72923 -0.71475 -0.70831 -0.70638 -0.68540 -0.66790 -0.64988 -0.64024 -0.59957 -0.58665 -0.56748 -0.56148 -0.55471 -0.55061 -0.54121 -0.53695 -0.53072 -0.51915 -0.51155 -0.49724 -0.49642 -0.49169 -0.48963 -0.46228 -0.13434 -0.12156 -0.10655 -0.09115 -0.07349 -0.06527 -0.04778 -0.03275 -0.02898 -0.02469 -0.00706 -0.00362 0.00787 0.01003 0.01662 0.02610 0.03188 0.03688 0.03947 0.05097 0.05656 0.05839 0.06566 0.06679 0.07614 0.08170 0.08508 0.08804 0.09579 0.10354 0.10915 0.12646 0.13045 0.13539 0.14001 0.14394 0.14996 0.15170 0.16541 0.17450 0.17548 0.19109 0.19691 0.20240 0.20920 0.21615 0.22834 0.23454 0.25246 0.26246 0.27849 0.30919 0.32022 0.34255 0.34648 0.35125 0.36089 0.36909 0.37302 0.38279 0.38704 0.39162 0.40530 0.41061 0.41917 0.43131 0.43601 0.44636 0.47343 0.48651 0.51193 0.51711 0.52504 0.63898 0.74783 0.75668 0.78154 0.79176 0.80525 0.81659 0.82231 0.82958 0.84804 0.86741 0.87406 0.87870 0.88545 0.89482 0.90590 0.91306 0.92966 0.94663 0.96106 1.02108 1.05948 1.07378 1.09213 1.10949 1.12156 1.13728 1.15444 1.17177 1.18299 1.20543 1.21098 1.22220 1.23584 1.24109 1.24818 1.26711 1.27061 1.28094 1.28692 1.29986 1.30122 1.31199 1.32636 1.33282 1.33836 1.34893 1.36412 1.37793 1.40253 1.42140 1.44366 1.46616 1.48607 1.50688 1.52761 1.59815 1.61805 1.63144 1.65932 1.72400 1.74879 1.76363 1.81199 1.82929 1.84053 1.86407 1.86975 1.88550 1.89323 1.90408 1.92062 1.94201 1.94994 2.03523 2.05813 2.08073 2.10554 2.12490 2.15436 2.16766 2.18511 2.19445 2.25714 2.29658 2.32611 2.36271 2.38962 2.42968 2.45690 2.50043 2.51704 2.54608 2.58294 2.58962 2.61808 2.68571 2.88963 2.95946 2.97048 2.98504 2.99823 3.02196 3.03409 3.03722 3.08265 3.11323 3.13362 3.14272 3.15290 3.16768 3.18881 3.20035 3.31550 3.47743 3.51140 3.52613 3.55679 3.57532 3.62881 3.63842 3.65284 3.66949 3.67755 3.67989 3.68874 3.69465 3.70708 3.71275 3.72729 3.74135 3.74716 3.76365 3.78255 3.83865 3.88668 3.95887 4.10255 4.11537 4.23614 4.51711 4.53713 4.76724 4.79827 4.81834 4.84103 4.87799 4.89197 5.12917 5.14466 5.20331 5.21862 5.34802 5.46125 5.47837 5.50039 5.54151 5.58435 5.66222 5.77471 6.15813 6.19218 6.20725 6.26546 6.29101 6.34052 6.41914 6.47477 6.52427 14.40782 49.68057 49.71933 49.72182 49.74298 49.75368 49.77583 66.68461 66.69699 66.70433 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 1.031762 -0.468217 -0.390092 -0.378154 -0.802028 0.395958 0.602851 0.326486 0.324448 0.326857 -0.657656 0.316651 -0.613930 0.558071 0.456131 0.482300 -0.635901 0.329324 -0.611788 0.318699 -0.596371 0.339155 0.345446 1.00000 -3.5132 1.6175 0.2580 3.8763 17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887 38.6360 -10.9633 -27.6727 -6.7342 -1.7925 1.0887 -93.5844 -0.4168 7.5481 -73.5360 103.1829 3.7945 31.4929 14.8661 13.2845 25.8438 -1232.7727 -424.9384 -270.9157 -191.2898 80.5490 -123.7672 -3.7681 24.9048 13.2948 -84.3511 -283.4820 -102.2168 -20.8082 -30.1795 40.6410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021746 RMSD=1.486e-09 Dipole=-0.7929944,1.2382123,0.4046561 Quadrupole=12.6604533,5.6732523,-18.3337055,-18.1618258,-5.4651612,7.8040562 PG=C01 [X(B1F3H13O6)] 0 0.2265570054 -0.8460602321 -0.1772980713 0 -0.9507376262 -1.5042169986 0.2015740976 0 -0.0908861356 0.4259710997 -0.7225348251 0 1.1149539719 -0.6991943711 0.8722015395 0 0.8673034255 -1.6654276592 -1.2683273153 0 -1.4330850282 1.2932035989 -0.462946538 0 1.9905369271 -1.7310072601 -1.3213548591 0 3.0795123074 -0.8081285196 1.4866509874 0 -1.8723024818 4.201038427 1.7642083601 0 -4.0751434537 -0.6058952776 1.2559631083 0 3.2721037301 -1.8228538633 -1.3219197946 0 3.7443404523 -1.3611464558 -2.0243913421 0 -2.3235052506 1.6287891429 -0.1822876333 0 -2.2659259173 2.5296381385 0.2736417138 0 3.6513912104 -1.5525094292 -0.4348649592 0 -2.7700298538 0.8963991638 0.4038498507 0 -2.2405941155 3.9440143787 0.9117194833 0 -2.6114620899 4.7329585459 0.5003387636 0 3.9210046215 -1.0095724492 1.0552662395 0 4.5182133579 -1.3694588055 1.719219948 0 -3.1781563911 -0.2553670524 1.2201951585 0 -2.5625382452 -0.9923106975 1.0716678895 0 0.4275738803 -2.507184428 -1.4382443143 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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; 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/ CONF8 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 46 653.9817625800 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) -0.0193479793 0.000000 1.400977 0.000000 1.419900 2.306284 0.000000 1.382848 2.316222 2.294173 0.000000 1.507403 2.343474 2.364311 2.361525 0.000000 2.722583 2.915443 1.618943 3.499253 3.833265 0.000000 2.281145 3.319916 3.056708 2.577397 1.126395 4.648000 0.000000 3.302956 4.287059 4.056468 2.061287 3.635758 5.346032 3.149995 0.000000 5.800678 5.986739 4.858855 5.807896 7.149625 3.688988 7.722137 7.049061 0.000000 4.540544 3.417694 4.566564 5.205102 5.649994 3.679905 6.685875 7.161230 5.312008 0.000000 3.397004 4.500550 4.089765 3.275679 2.410543 5.708454 1.284854 2.992462 8.501552 7.880895 0.000000 4.006478 5.197995 4.426916 3.967632 2.990244 6.024070 1.925327 3.615971 8.765732 8.513252 0.964182 0.000000 3.553551 3.442030 2.592919 4.284210 4.713025 0.992086 5.585398 6.157639 3.257130 3.182863 6.672589 7.010835 0.000000 4.220327 4.243454 3.185684 4.713171 5.458330 1.662816 6.230136 6.417615 2.273831 3.750972 7.222172 7.519472 1.011294 0.000000 3.506408 4.646179 4.242850 2.978269 2.908359 5.826729 1.891075 2.138544 8.273477 7.965822 1.001904 1.603700 6.773761 7.223611 0.000000 3.514745 3.018890 2.944122 4.225917 4.752823 1.642014 5.704611 6.188297 3.684716 2.164788 6.846897 7.309575 1.038911 1.714218 6.923528 0.000000 5.497055 5.643692 4.434936 5.728931 6.773291 3.093311 7.422598 7.156601 0.963555 4.917901 8.284670 8.519678 2.562029 1.551852 8.169489 3.134676 0.000000 6.295951 6.461395 5.137982 6.597935 7.494620 3.761437 8.141242 8.003977 1.557775 5.587190 8.995313 9.160164 3.191358 2.241742 8.922166 3.841047 0.963955 0.000000 3.898063 4.970647 4.616994 2.829093 3.892856 6.022792 3.145712 0.966841 7.824032 8.008846 2.594901 3.104691 6.891037 7.170429 1.608715 6.987633 7.907207 8.715373 0.000000 4.721127 5.677221 5.516297 3.570556 4.726751 6.875287 3.970511 1.561743 8.477686 8.639642 3.317663 3.822770 7.708069 7.957211 2.329156 7.744856 8.635192 9.463479 0.962814 0.000000 3.727463 2.749293 3.710749 4.329998 4.954469 2.876858 5.945787 6.287683 4.675549 0.963709 7.108109 7.724704 2.499486 3.079672 7.145944 1.469542 4.313813 5.071758 7.141016 7.792582 0.000000 3.059470 1.901845 3.367455 3.694544 4.206243 2.975614 5.196415 5.660289 5.284592 1.572023 6.360983 7.035506 2.915425 3.623389 6.418441 2.014016 4.949398 5.753913 6.483587 7.120295 0.971665 0.000000 2.095167 2.365310 3.063404 3.013217 0.964774 4.342373 1.748990 4.298207 7.781092 5.581050 2.928001 3.557796 5.123684 5.962808 3.508728 5.020195 7.366099 8.087862 4.545822 5.291250 5.013908 4.187514 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:.5806,-.5379,-.0933;-.096,-1.6594,.4037;-.2923,.2214,-.9165;1.0936,.2621,.9113;1.7064,-1.0409,-.9604;-1.9108,.2254,-.8822;2.6825,-.4791,-.9779;2.6992,1.3753,1.5684;-4.1521,2.7383,.6246;-3.323,-2.4797,1.1744;3.797,.1588,-.9356;4.0386,.6713,-1.7158;-2.8706,.0527,-.6998;-3.3714,.8973,-.4576;3.843,.747,-.1258;-2.9289,-.6859,.0284;-4.201,2.1732,-.1543;-4.8768,2.5344,-.7392;3.567,1.6028,1.2081;4.1646,1.7608,1.9463;-2.7615,-1.7027,1.0761;-1.8323,-1.9852,1.1081;1.818,-1.9991,-.9439; 1.2519055 0.3826612 0.3448573 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= 2.41D-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 -783.902174645170 -783.902174645 1 7.815400927190e+02 -3.154907092165e+03 9.355024102001e+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. PT806.800S Wed Jun 28 11:31:01 2023 -24.79165 -24.78853 -24.77851 -19.34068 -19.30964 -19.30439 -19.29657 -19.29122 -19.26815 -7.00960 -1.34619 -1.30430 -1.29919 -1.24471 -1.20972 -1.19218 -1.18383 -1.17782 -1.15411 -0.76038 -0.74923 -0.73765 -0.72923 -0.71475 -0.70831 -0.70638 -0.68540 -0.66790 -0.64988 -0.64024 -0.59957 -0.58665 -0.56748 -0.56148 -0.55471 -0.55061 -0.54121 -0.53695 -0.53072 -0.51915 -0.51155 -0.49724 -0.49642 -0.49169 -0.48963 -0.46228 -0.13434 -0.12156 -0.10655 -0.09115 -0.07349 -0.06527 -0.04778 -0.03275 -0.02898 -0.02469 -0.00706 -0.00362 0.00787 0.01003 0.01662 0.02610 0.03188 0.03688 0.03947 0.05097 0.05656 0.05839 0.06566 0.06679 0.07614 0.08170 0.08508 0.08804 0.09579 0.10354 0.10915 0.12646 0.13045 0.13539 0.14001 0.14394 0.14996 0.15170 0.16541 0.17450 0.17548 0.19109 0.19691 0.20240 0.20920 0.21615 0.22834 0.23454 0.25246 0.26246 0.27849 0.30919 0.32022 0.34255 0.34648 0.35125 0.36089 0.36909 0.37302 0.38279 0.38704 0.39162 0.40530 0.41061 0.41917 0.43131 0.43601 0.44636 0.47343 0.48651 0.51193 0.51711 0.52504 0.63898 0.74783 0.75668 0.78154 0.79176 0.80525 0.81659 0.82231 0.82958 0.84804 0.86741 0.87406 0.87870 0.88545 0.89482 0.90590 0.91306 0.92966 0.94663 0.96106 1.02108 1.05948 1.07378 1.09213 1.10949 1.12156 1.13728 1.15444 1.17177 1.18299 1.20543 1.21098 1.22220 1.23584 1.24109 1.24818 1.26711 1.27061 1.28094 1.28692 1.29986 1.30122 1.31199 1.32636 1.33282 1.33836 1.34893 1.36412 1.37793 1.40253 1.42140 1.44366 1.46616 1.48607 1.50688 1.52761 1.59815 1.61805 1.63144 1.65932 1.72400 1.74879 1.76363 1.81199 1.82929 1.84053 1.86407 1.86975 1.88550 1.89323 1.90408 1.92062 1.94201 1.94994 2.03523 2.05813 2.08073 2.10554 2.12490 2.15436 2.16766 2.18511 2.19445 2.25714 2.29658 2.32611 2.36271 2.38962 2.42968 2.45690 2.50043 2.51704 2.54608 2.58294 2.58962 2.61808 2.68571 2.88963 2.95946 2.97048 2.98504 2.99823 3.02196 3.03409 3.03722 3.08265 3.11323 3.13362 3.14272 3.15290 3.16768 3.18881 3.20035 3.31550 3.47743 3.51140 3.52613 3.55679 3.57532 3.62881 3.63842 3.65284 3.66949 3.67755 3.67989 3.68874 3.69465 3.70708 3.71275 3.72729 3.74135 3.74716 3.76365 3.78255 3.83865 3.88668 3.95887 4.10255 4.11537 4.23614 4.51711 4.53713 4.76724 4.79827 4.81834 4.84103 4.87799 4.89197 5.12917 5.14466 5.20331 5.21862 5.34802 5.46125 5.47837 5.50039 5.54151 5.58435 5.66222 5.77471 6.15813 6.19218 6.20725 6.26546 6.29101 6.34052 6.41914 6.47477 6.52427 14.40782 49.68057 49.71933 49.72182 49.74298 49.75368 49.77583 66.68461 66.69699 66.70433 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 1.031762 -0.468217 -0.390092 -0.378154 -0.802028 0.395958 0.602851 0.326486 0.324448 0.326857 -0.657656 0.316651 -0.613930 0.558071 0.456131 0.482300 -0.635901 0.329324 -0.611788 0.318699 -0.596371 0.339155 0.345446 1.00000 -3.5132 1.6175 0.2580 3.8763 17.2718 -32.3275 -49.0369 -6.7342 -1.7925 1.0887 38.6360 -10.9633 -27.6727 -6.7342 -1.7925 1.0887 -93.5844 -0.4168 7.5481 -73.5360 103.1829 3.7945 31.4929 14.8661 13.2845 25.8438 -1232.7727 -424.9384 -270.9157 -191.2898 80.5490 -123.7672 -3.7681 24.9048 13.2948 -84.3511 -283.4820 -102.2168 -20.8082 -30.1795 40.6410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021746 RMSD=1.486e-09 Dipole=-0.7929944,1.2382123,0.4046561 Quadrupole=12.6604533,5.6732523,-18.3337055,-18.1618258,-5.4651612,7.8040562 PG=C01 [X(B1F3H13O6)] 0 0.2265570054 -0.8460602321 -0.1772980713 0 -0.9507376262 -1.5042169986 0.2015740976 0 -0.0908861356 0.4259710997 -0.7225348251 0 1.1149539719 -0.6991943711 0.8722015395 0 0.8673034255 -1.6654276592 -1.2683273153 0 -1.4330850282 1.2932035989 -0.462946538 0 1.9905369271 -1.7310072601 -1.3213548591 0 3.0795123074 -0.8081285196 1.4866509874 0 -1.8723024818 4.201038427 1.7642083601 0 -4.0751434537 -0.6058952776 1.2559631083 0 3.2721037301 -1.8228538633 -1.3219197946 0 3.7443404523 -1.3611464558 -2.0243913421 0 -2.3235052506 1.6287891429 -0.1822876333 0 -2.2659259173 2.5296381385 0.2736417138 0 3.6513912104 -1.5525094292 -0.4348649592 0 -2.7700298538 0.8963991638 0.4038498507 0 -2.2405941155 3.9440143787 0.9117194833 0 -2.6114620899 4.7329585459 0.5003387636 0 3.9210046215 -1.0095724492 1.0552662395 0 4.5182133579 -1.3694588055 1.719219948 0 -3.1781563911 -0.2553670524 1.2201951585 0 -2.5625382452 -0.9923106975 1.0716678895 0 0.4275738803 -2.507184428 -1.4382443143 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:.2266,-.8461,-.1773;-.9507,-1.5042,.2016;-.0909,.426,-.7225;1.115,-.6992,.8722;.8673,-1.6654,-1.2683;-1.4331,1.2932,-.4629;1.9905,-1.731,-1.3214;3.0795,-.8081,1.4867;-1.8723,4.201,1.7642;-4.0751,-.6059,1.256;3.2721,-1.8229,-1.3219;3.7443,-1.3611,-2.0244;-2.3235,1.6288,-.1823;-2.2659,2.5296,.2736;3.6514,-1.5525,-.4349;-2.77,.8964,.4038;-2.2406,3.944,.9117;-2.6115,4.733,.5003;3.921,-1.0096,1.0553;4.5182,-1.3695,1.7192;-3.1782,-.2554,1.2202;-2.5625,-.9923,1.0717;.4276,-2.5072,-1.4382; 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/ CONF8 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 46 653.9817625800 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) -0.0193479793 0.000000 1.400977 0.000000 1.419900 2.306284 0.000000 1.382848 2.316222 2.294173 0.000000 1.507403 2.343474 2.364311 2.361525 0.000000 2.722583 2.915443 1.618943 3.499253 3.833265 0.000000 2.281145 3.319916 3.056708 2.577397 1.126395 4.648000 0.000000 3.302956 4.287059 4.056468 2.061287 3.635758 5.346032 3.149995 0.000000 5.800678 5.986739 4.858855 5.807896 7.149625 3.688988 7.722137 7.049061 0.000000 4.540544 3.417694 4.566564 5.205102 5.649994 3.679905 6.685875 7.161230 5.312008 0.000000 3.397004 4.500550 4.089765 3.275679 2.410543 5.708454 1.284854 2.992462 8.501552 7.880895 0.000000 4.006478 5.197995 4.426916 3.967632 2.990244 6.024070 1.925327 3.615971 8.765732 8.513252 0.964182 0.000000 3.553551 3.442030 2.592919 4.284210 4.713025 0.992086 5.585398 6.157639 3.257130 3.182863 6.672589 7.010835 0.000000 4.220327 4.243454 3.185684 4.713171 5.458330 1.662816 6.230136 6.417615 2.273831 3.750972 7.222172 7.519472 1.011294 0.000000 3.506408 4.646179 4.242850 2.978269 2.908359 5.826729 1.891075 2.138544 8.273477 7.965822 1.001904 1.603700 6.773761 7.223611 0.000000 3.514745 3.018890 2.944122 4.225917 4.752823 1.642014 5.704611 6.188297 3.684716 2.164788 6.846897 7.309575 1.038911 1.714218 6.923528 0.000000 5.497055 5.643692 4.434936 5.728931 6.773291 3.093311 7.422598 7.156601 0.963555 4.917901 8.284670 8.519678 2.562029 1.551852 8.169489 3.134676 0.000000 6.295951 6.461395 5.137982 6.597935 7.494620 3.761437 8.141242 8.003977 1.557775 5.587190 8.995313 9.160164 3.191358 2.241742 8.922166 3.841047 0.963955 0.000000 3.898063 4.970647 4.616994 2.829093 3.892856 6.022792 3.145712 0.966841 7.824032 8.008846 2.594901 3.104691 6.891037 7.170429 1.608715 6.987633 7.907207 8.715373 0.000000 4.721127 5.677221 5.516297 3.570556 4.726751 6.875287 3.970511 1.561743 8.477686 8.639642 3.317663 3.822770 7.708069 7.957211 2.329156 7.744856 8.635192 9.463479 0.962814 0.000000 3.727463 2.749293 3.710749 4.329998 4.954469 2.876858 5.945787 6.287683 4.675549 0.963709 7.108109 7.724704 2.499486 3.079672 7.145944 1.469542 4.313813 5.071758 7.141016 7.792582 0.000000 3.059470 1.901845 3.367455 3.694544 4.206243 2.975614 5.196415 5.660289 5.284592 1.572023 6.360983 7.035506 2.915425 3.623389 6.418441 2.014016 4.949398 5.753913 6.483587 7.120295 0.971665 0.000000 2.095167 2.365310 3.063404 3.013217 0.964774 4.342373 1.748990 4.298207 7.781092 5.581050 2.928001 3.557796 5.123684 5.962808 3.508728 5.020195 7.366099 8.087862 4.545822 5.291250 5.013908 4.187514 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:.5806,-.5379,-.0933;-.096,-1.6594,.4037;-.2923,.2214,-.9165;1.0936,.2621,.9113;1.7064,-1.0409,-.9604;-1.9108,.2254,-.8822;2.6825,-.4791,-.9779;2.6992,1.3753,1.5684;-4.1521,2.7383,.6246;-3.323,-2.4797,1.1744;3.797,.1588,-.9356;4.0386,.6713,-1.7158;-2.8706,.0527,-.6998;-3.3714,.8973,-.4576;3.843,.747,-.1258;-2.9289,-.6859,.0284;-4.201,2.1732,-.1543;-4.8768,2.5344,-.7392;3.567,1.6028,1.2081;4.1646,1.7608,1.9463;-2.7615,-1.7027,1.0761;-1.8323,-1.9852,1.1081;1.818,-1.9991,-.9439; 1.2519055 0.3826612 0.3448573 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= 4.01D-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 -783.907503741047 -783.925961647535 -0.018457906488 -783.944583755785 -0.018622108250 -783.944764647428 -0.000180891643 -783.944776842030 -0.000012194601 -783.944777826975 -0.000000984945 -783.944777877475 -0.000000050500 -783.944777886859 -0.000000009385 -783.944777886918 -0.000000000059 -783.944777887 9 7.814143113967e+02 -3.155036366422e+03 9.357148625380e+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. PT886.500S Wed Jun 28 11:33:05 2023 -24.79000 -24.78579 -24.77610 -19.33973 -19.30751 -19.30378 -19.29579 -19.29062 -19.26741 -6.99846 -1.34187 -1.30088 -1.29528 -1.24295 -1.20722 -1.19075 -1.18196 -1.17586 -1.15227 -0.75813 -0.74692 -0.73486 -0.72607 -0.71318 -0.70627 -0.70444 -0.68294 -0.66475 -0.64654 -0.63683 -0.59877 -0.58521 -0.56667 -0.55976 -0.55322 -0.54985 -0.54066 -0.53629 -0.52945 -0.51825 -0.51051 -0.49730 -0.49647 -0.49177 -0.48962 -0.46246 -0.13426 -0.12170 -0.10655 -0.09127 -0.07392 -0.06628 -0.04879 -0.03366 -0.03012 -0.02575 -0.00881 -0.00512 0.00592 0.00838 0.01394 0.02528 0.02943 0.03534 0.03694 0.04931 0.05361 0.05449 0.06239 0.06405 0.07412 0.07850 0.08299 0.08444 0.09142 0.09795 0.10294 0.12109 0.12734 0.12985 0.13647 0.14061 0.14531 0.14779 0.16111 0.16787 0.17083 0.18203 0.19176 0.19554 0.20089 0.20520 0.21439 0.22689 0.24217 0.25046 0.26842 0.27296 0.28570 0.29345 0.29991 0.32511 0.33053 0.33630 0.33976 0.34957 0.35156 0.35761 0.36641 0.37711 0.37863 0.38618 0.38885 0.39493 0.40552 0.43528 0.44456 0.45045 0.46849 0.47166 0.47775 0.48181 0.50385 0.50905 0.52431 0.53386 0.55476 0.56048 0.57022 0.58478 0.59510 0.60234 0.61386 0.62950 0.65580 0.66108 0.66295 0.67216 0.68531 0.69653 0.71204 0.72234 0.73072 0.74047 0.74533 0.74842 0.75556 0.77803 0.78773 0.81751 0.82497 0.84240 0.84466 0.84918 0.85221 0.86204 0.87595 0.88424 0.89932 0.90159 0.91098 0.92079 0.93366 0.93922 0.95054 0.96397 0.96503 0.98301 0.99592 1.00405 1.01104 1.01944 1.02776 1.02852 1.04510 1.05556 1.05776 1.07212 1.07862 1.08161 1.09224 1.09524 1.10708 1.11263 1.12275 1.13321 1.14352 1.16265 1.16558 1.18516 1.19673 1.20713 1.21258 1.22402 1.22745 1.24213 1.24590 1.26396 1.27379 1.27568 1.28678 1.29423 1.30209 1.31693 1.32823 1.33763 1.35199 1.36374 1.37111 1.38022 1.39709 1.41801 1.42249 1.43169 1.44613 1.45741 1.46298 1.47320 1.49392 1.52181 1.52494 1.53837 1.54371 1.56427 1.58230 1.59745 1.61068 1.63687 1.65671 1.67875 1.68159 1.69747 1.72851 1.75853 1.79031 1.79640 1.83262 1.85563 1.92133 1.94495 1.97727 2.01952 2.04654 2.08715 2.10577 2.11529 2.15650 2.20143 2.22070 2.34482 2.35623 2.43898 2.48105 2.52173 2.53510 2.55592 2.58335 2.59152 2.61037 2.61554 2.63413 2.64492 2.65685 2.66999 2.72360 2.76352 2.77042 2.80944 2.84248 2.89155 2.89991 2.95796 2.97330 3.01214 3.02773 3.05861 3.08417 3.09018 3.11271 3.12217 3.12679 3.14031 3.16523 3.17105 3.17514 3.19252 3.21970 3.23698 3.24572 3.25949 3.27228 3.27958 3.28910 3.29530 3.30935 3.33972 3.34836 3.36573 3.37948 3.38436 3.41660 3.44871 3.54080 3.61269 3.62356 3.66482 3.66802 3.67381 3.77418 3.80786 3.82160 3.82879 3.83956 3.85021 3.85150 3.92478 3.93618 3.93988 3.95063 3.97214 4.01021 4.08202 4.09842 4.13743 4.17837 4.18686 4.19101 4.20196 4.23675 4.34342 4.41317 4.44896 4.46795 4.50042 4.50659 4.52350 4.53462 4.54199 4.55635 4.57071 4.58662 4.59424 4.62059 4.62478 4.63804 4.65728 4.69247 4.70245 4.72648 4.73604 4.77631 4.79259 4.81263 4.82052 4.83099 4.84023 4.87692 4.91090 4.93049 4.94441 4.96281 4.97200 4.97908 4.99440 4.99889 5.02907 5.04801 5.06874 5.06909 5.07034 5.08137 5.08993 5.10063 5.10789 5.12339 5.13567 5.14355 5.18285 5.19171 5.21737 5.25194 5.26261 5.28824 5.29689 5.30384 5.30589 5.32177 5.33869 5.38264 5.38662 5.39299 5.40670 5.42669 5.45685 5.46734 5.47181 5.53218 5.56653 5.57497 5.59503 5.61076 5.62691 5.64181 5.64942 5.65337 5.69412 5.69783 5.79226 5.98653 6.23897 6.32568 6.33926 6.37631 6.43962 6.44959 6.50765 6.51252 6.51883 6.52064 6.53520 6.54311 6.56064 6.58744 6.59352 6.62058 6.64490 6.68417 6.74431 6.75100 6.77043 6.79762 6.83537 6.84818 6.85461 6.86275 6.86758 6.89167 6.90362 6.91680 6.96505 6.97638 7.02575 7.04569 7.10306 7.20767 7.24207 7.28573 7.31835 7.34170 7.58141 7.89243 7.91415 14.16137 14.17426 14.20352 14.22066 14.22872 14.23363 14.24541 14.25544 14.26949 14.27843 14.29043 14.29879 14.30905 14.31464 14.31564 14.33420 14.37561 14.43330 14.52070 14.52573 14.53043 14.54624 14.61852 14.67106 14.75756 14.80319 14.84831 14.89792 14.92264 14.93873 15.86655 19.20139 19.21843 19.22315 19.22920 19.23997 19.25015 19.26244 19.31230 19.34865 19.37289 19.40605 19.44060 19.46676 19.49838 19.52762 49.79141 49.83874 49.84703 49.88710 49.89144 49.99285 66.84625 66.93064 66.95476 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 1.116669 -0.433494 -0.429026 -0.383336 -0.839815 0.404655 0.680832 0.343709 0.252456 0.268670 -0.678366 0.257063 -0.671499 0.558248 0.499535 0.575075 -0.494843 0.258392 -0.583854 0.264838 -0.594875 0.364303 0.264666 1.00000 -3.4779 1.6305 0.1637 3.8446 17.5717 -32.4507 -48.7020 -6.4913 -1.9361 1.0206 38.7653 -11.2570 -27.5083 -6.4913 -1.9361 1.0206 -90.8364 -0.1535 6.9638 -71.0212 101.2223 2.9736 30.0259 14.4210 12.9845 25.6858 -1223.8483 -427.5110 -270.7431 -183.3635 78.1164 -119.0614 -3.3815 23.1995 12.4617 -89.4788 -283.2542 -102.9657 -20.6627 -29.2735 39.6314 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9447779 RMSD=8.453e-09 Dipole=-0.7792623,1.2432502,0.3674559 Quadrupole=12.8221738,5.3981341,-18.2203079,-18.2095526,-5.5968935,7.7298513 PG=C01 [X(B1F3H13O6)] 0 0.2265570054 -0.8460602321 -0.1772980713 0 -0.9507376262 -1.5042169986 0.2015740976 0 -0.0908861356 0.4259710997 -0.7225348251 0 1.1149539719 -0.6991943711 0.8722015395 0 0.8673034255 -1.6654276592 -1.2683273153 0 -1.4330850282 1.2932035989 -0.462946538 0 1.9905369271 -1.7310072601 -1.3213548591 0 3.0795123074 -0.8081285196 1.4866509874 0 -1.8723024818 4.201038427 1.7642083601 0 -4.0751434537 -0.6058952776 1.2559631083 0 3.2721037301 -1.8228538633 -1.3219197946 0 3.7443404523 -1.3611464558 -2.0243913421 0 -2.3235052506 1.6287891429 -0.1822876333 0 -2.2659259173 2.5296381385 0.2736417138 0 3.6513912104 -1.5525094292 -0.4348649592 0 -2.7700298538 0.8963991638 0.4038498507 0 -2.2405941155 3.9440143787 0.9117194833 0 -2.6114620899 4.7329585459 0.5003387636 0 3.9210046215 -1.0095724492 1.0552662395 0 4.5182133579 -1.3694588055 1.719219948 0 -3.1781563911 -0.2553670524 1.2201951585 0 -2.5625382452 -0.9923106975 1.0716678895 0 0.4275738803 -2.507184428 -1.4382443143