Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization basicity/ CONF107 gas EM64L-G16RevC.01 29-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 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 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:.3055,-.4432,-.37;-.7181,-1.3019,.0396;-.259,.8284,-.6831;1.3057,-.3002,.5701;.9165,-1.0021,-1.6279;-1.6704,1.3924,-.2277;2.0229,-1.2259,-1.6753;3.155,-1.0488,1.2994;-2.1692,4.1965,2.0471;-2.4692,-1.19,1.1769;3.2714,-1.508,-1.6989;3.8282,-.9322,-2.2351;-2.5787,1.596,.1279;-2.6074,2.4691,.6365;3.6403,-1.5443,-.771;-2.9063,.7888,.6741;-2.7526,3.8296,1.3723;-3.3124,4.5459,1.0482;3.8822,-1.4549,.8215;4.497,-1.8299,1.4492;-3.1732,-.5351,1.3152;-3.7499,-.82,2.0349;.3714,-1.6507,-2.0887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142180/Gau-20796.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142180/" 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/ CONF107 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 1.3975 1.4261 1.3801 1.5059 1.5866 1.1298 0.9644 0.9965 1.2802 0.9603 0.9645 0.9714 0.9638 0.9992 1.0109 1.0281 1.5535 1.6133 1.495 0.9652 0.9553 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.8041 113.2526 108.2969 110.1215 107.9526 108.2654 127.306 120.3898 114.7925 113.5947 116.2303 110.5404 108.9677 112.4497 108.6384 113.6895 127.4424 107.6657 123.0321 113.6466 109.0528 136.3327 113.9938 109.8855 133.4524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 20 1 1 10 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8426 184.1459 165.9714 169.103 180.0198 178.4598 179.7048 180.8994 183.721 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 18.8349 -105.8391 136.1537 -123.2481 18.1974 119.1059 -99.4486 -0.0864 141.3591 124.8116 0.0436 -108.9038 16.1256 110.161 -124.8097 -12.7513 152.3154 112.8012 -82.1321 -46.7659 116.3411 79.0071 -117.8859 -3.8012 155.371 -128.4575 30.7147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 649.3718132167 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= 2.68D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 48 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00068 0.00146 0.00187 0.00207 0.00243 0.00462 0.00678 0.00937 0.01349 0.01483 0.01690 0.01836 0.02021 0.02239 0.02494 0.02813 0.02963 0.03264 0.03417 0.03988 0.04578 0.04814 0.05743 0.06855 0.08046 0.08955 0.10353 0.10642 0.11433 0.11492 0.12179 0.12893 0.13741 0.14896 0.15005 0.15291 0.15990 0.16050 0.16100 0.16707 0.18342 0.20671 0.24903 0.27369 0.31502 0.37153 0.40191 0.44050 0.45326 0.46380 0.47558 0.48513 0.49762 0.53889 0.54376 0.54516 0.54536 0.54702 0.55760 0.56340 0.68375 1.06971 -3.84381907e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64761 2.68342 2.61351 2.84785 3.05856 2.13117 1.82312 1.87486 2.42425 1.82714 1.82086 1.83620 1.82207 1.89376 1.91102 1.96328 2.93270 3.03792 2.77687 1.82162 1.81946 1.82114 1.91433 1.96515 1.87324 1.91735 1.87980 1.91160 2.21815 2.08261 1.99108 1.97794 2.04213 1.93620 1.90781 1.95820 1.88300 1.98028 2.23100 1.88208 2.17008 1.91484 1.88610 2.23418 1.91017 1.89601 2.17078 2.89961 3.10149 3.19650 2.91626 2.97119 3.13824 3.11233 3.11524 3.15515 3.12025 0.39717 -1.77167 2.43055 -2.52589 -0.10925 1.69723 -2.16931 -0.38739 2.02925 2.08459 -0.05428 -1.89660 0.30885 1.98727 -2.09047 0.01471 2.31948 2.23794 -1.74047 -1.20743 1.95139 0.95982 -2.16454 -0.18597 -2.44730 -2.32128 1.70058 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -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 -0.00001 -0.00003 -0.00002 0.00007 0.00026 -0.00013 0.00000 -0.00003 0.00019 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00009 -0.00005 -0.00046 0.00005 0.00014 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00004 -0.00001 -0.00004 -0.00006 0.00002 0.00006 -0.00003 0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00001 0.00005 -0.00013 -0.00021 -0.00006 0.00005 0.00007 0.00011 0.00002 -0.00017 -0.00002 -0.00009 -0.00006 -0.00001 -0.00027 -0.00030 -0.00030 0.00033 0.00017 0.00033 0.00017 0.00031 0.00014 0.00062 0.00064 -0.00058 -0.00054 -0.00044 -0.00039 0.00031 0.00025 0.00041 0.00036 0.00072 -0.00053 0.00079 -0.00046 -0.00025 0.00009 -0.00030 0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00023 -0.00013 0.00000 -0.00003 0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00005 0.00012 0.00010 -0.00012 -0.00000 0.00000 -0.00000 0.00002 0.00004 -0.00004 -0.00000 0.00001 -0.00003 0.00012 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00010 0.00014 0.00006 -0.00006 -0.00016 -0.00002 0.00000 -0.00008 0.00007 0.00001 0.00006 0.00002 -0.00002 0.00002 -0.00000 -0.00006 -0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00006 0.00000 -0.00038 -0.00027 -0.00001 0.00002 0.00003 0.00006 0.00006 0.00027 0.00009 0.00029 0.00004 -0.00012 -0.00004 -0.00020 0.00025 0.00003 0.00029 0.00007 -0.00002 -0.00004 -0.00003 0.00012 0.00049 -0.00026 0.00000 -0.00006 0.00037 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 0.00007 -0.00001 -0.00033 0.00015 0.00002 -0.00000 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00003 0.00000 -0.00003 0.00016 0.00000 -0.00006 -0.00008 0.00002 0.00010 -0.00002 0.00000 -0.00005 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00011 0.00020 -0.00007 -0.00027 -0.00022 0.00003 0.00007 0.00004 0.00008 -0.00017 0.00004 -0.00006 -0.00008 0.00001 -0.00027 -0.00036 -0.00034 0.00038 0.00016 0.00037 0.00016 0.00036 0.00014 0.00025 0.00037 -0.00060 -0.00052 -0.00041 -0.00034 0.00037 0.00052 0.00050 0.00065 0.00076 -0.00065 0.00076 -0.00066 -0.00001 0.00012 -0.00001 0.00011 2.64758 2.68338 2.61349 2.84797 3.05905 2.13092 1.82313 1.87481 2.42463 1.82714 1.82086 1.83619 1.82207 1.89372 1.91109 1.96327 2.93236 3.03807 2.77689 1.82162 1.81947 1.82114 1.91436 1.96520 1.87317 1.91737 1.87981 1.91156 2.21831 2.08261 1.99102 1.97786 2.04215 1.93630 1.90778 1.95820 1.88295 1.98029 2.23100 1.88211 2.17005 1.91487 1.88608 2.23429 1.91037 1.89595 2.17052 2.89938 3.10152 3.19657 2.91630 2.97127 3.13807 3.11237 3.11517 3.15507 3.12026 0.39690 -1.77204 2.43021 -2.52551 -0.10909 1.69761 -2.16916 -0.38703 2.02940 2.08484 -0.05391 -1.89720 0.30833 1.98686 -2.09080 0.01508 2.32000 2.23844 -1.73982 -1.20666 1.95074 0.96057 -2.16521 -0.18598 -2.44718 -2.32129 1.70069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001137 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.859454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4011 1.42 1.383 1.507 1.6185 1.1278 0.9648 0.9921 1.2829 0.9669 0.9636 0.9717 0.9642 1.0021 1.0113 1.0389 1.5519 1.6076 1.4695 0.964 0.9628 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 109.683 112.5951 107.3288 109.8559 107.7049 109.5264 127.0907 119.3247 114.0805 113.3276 117.0054 110.9363 109.3092 112.1966 107.8879 113.4615 127.8269 107.8352 124.3364 109.7122 108.0655 128.0093 109.4447 108.6336 124.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 20 1 1 10 8 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7022 183.1462 167.0896 170.2365 179.8078 178.3234 178.4899 180.777 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 22.7563 -101.5094 139.2604 -144.7227 -6.2594 97.2443 -124.2924 -22.1957 116.2676 119.4385 -3.1098 -108.6674 17.6957 113.862 -119.7749 0.8428 132.8967 128.2244 -99.7218 -69.1806 111.8067 54.9935 -124.0192 -10.6553 -140.2198 -132.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190281103 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:.3055,-.4432,-.37;-.7181,-1.302,.0396;-.259,.8284,-.6831;1.3057,-.3002,.5701;.9165,-1.0021,-1.6279;-1.6704,1.3924,-.2277;2.0229,-1.2259,-1.6753;3.155,-1.0488,1.2994;-2.1692,4.1965,2.0471;-2.4692,-1.19,1.1769;3.2714,-1.508,-1.6989;3.8282,-.9322,-2.2351;-2.5787,1.596,.1279;-2.6074,2.4691,.6365;3.6403,-1.5443,-.771;-2.9063,.7888,.6741;-2.7526,3.8296,1.3723;-3.3124,4.5459,1.0482;3.8822,-1.4549,.8215;4.497,-1.8299,1.4492;-3.1732,-.5351,1.3152;-3.7499,-.82,2.0349;.3714,-1.6507,-2.0887; 0.000000 1.397546 0.000000 1.426079 2.296010 0.000000 1.380078 2.319615 2.300524 0.000000 1.505935 2.354235 2.371801 2.339918 0.000000 2.700673 2.870124 1.586603 3.515409 3.792871 0.000000 2.294712 3.234158 3.226765 2.532407 1.129800 4.753010 0.000000 3.357561 4.080685 4.371431 2.124205 3.685343 5.619205 3.187708 0.000000 5.787340 6.030608 4.737758 5.871658 7.074778 3.645096 7.799515 7.511270 0.000000 3.263411 2.090992 3.523998 3.925513 4.400574 3.046255 5.321197 5.627308 5.464530 0.000000 3.419978 4.356740 4.353710 3.235964 2.409664 5.915893 1.280183 3.035505 8.727803 6.428529 0.000000 4.015778 5.097009 4.713123 3.825108 2.975106 6.298171 1.912743 3.599880 8.978268 7.166921 0.963846 0.000000 3.567230 3.444962 2.574493 4.345077 4.695705 0.996534 5.691202 6.422068 3.257844 2.978929 6.869961 7.281750 0.000000 4.240283 4.259923 3.154084 4.794349 5.440144 1.668669 6.359070 6.783839 2.272725 3.701411 7.472123 7.825081 1.010922 0.000000 3.534668 4.439748 4.565319 2.965948 2.906387 6.092808 1.880141 2.183474 8.639962 6.422274 0.999212 1.597966 7.024659 7.557955 0.000000 3.594995 3.092277 2.975185 4.351748 4.808375 1.644711 5.820304 6.364552 3.747062 2.087978 7.005065 7.535145 1.028149 1.707120 7.098583 0.000000 5.535731 5.678716 4.410139 5.845339 6.768206 3.109881 7.592838 7.661811 0.964492 5.031374 8.614578 8.887865 2.562767 1.553454 8.622148 3.123686 0.000000 6.323910 6.476500 5.112737 6.711176 7.471655 3.777449 8.318469 8.555178 1.557820 5.798976 9.356462 9.580057 3.176048 2.231460 9.420211 3.797436 0.965177 0.000000 3.903348 4.668793 4.962576 2.834642 3.872967 6.327653 3.121433 0.960283 8.370207 6.366860 2.593946 3.101445 7.178657 7.586020 1.613276 7.151254 8.500001 9.371450 0.000000 4.775071 5.427998 5.850906 3.646586 4.793077 7.157648 4.030911 1.560014 9.006319 7.000853 3.393585 3.850600 7.971768 8.343574 2.396843 7.891023 9.197429 10.089561 0.955292 0.000000 3.866497 2.870972 3.787435 4.546485 5.060155 2.890339 6.034840 6.349026 4.891957 0.971395 7.180810 7.860074 2.510857 3.131478 7.196803 1.494987 4.385279 5.089915 7.132212 7.779892 0.000000 4.729983 3.661362 4.721400 5.289164 5.935074 3.786664 6.874312 6.947784 5.259623 1.585379 7.982129 8.699038 3.293238 3.752261 7.938095 2.269798 4.801307 5.473397 7.754053 8.329200 0.965346 0.000000 2.101446 2.416238 2.918769 3.125030 0.964449 4.109981 1.754677 4.426023 7.599240 4.352582 2.929572 3.533693 4.914998 5.768265 3.526081 4.932263 7.195194 7.861802 4.564365 5.437786 5.039291 5.888915 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:-.576,.2645,-.2618;-.0484,1.4889,.1574;.4575,-.4899,-.8915;-1.1391,-.4662,.7647;-1.6436,.5365,-1.2885;2.0236,-.2736,-.758;-2.6952,.1531,-1.1348;-2.9031,-.8646,1.8789;4.3298,-2.6022,.8375;1.731,2.2023,.9924;-3.8899,-.2572,-.9268;-4.1923,-.9862,-1.48;2.9667,-.0051,-.5805;3.5342,-.7778,-.2597;-4.0132,-.5053,.0333;2.9644,.7994,.0596;4.4904,-1.9239,.1709;5.2433,-2.2089,-.3615;-3.8209,-.8554,1.5963;-4.3845,-.9168,2.3652;2.6769,2.0016,.9005;3.1804,2.4773,1.5729;-1.607,1.4138,-1.6874; 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0.000000 1.401052 0.000000 1.420003 2.306415 0.000000 1.383012 2.316169 2.294170 0.000000 1.507017 2.343466 2.364128 2.361586 0.000000 2.721789 2.913992 1.618520 3.498879 3.832005 0.000000 2.282042 3.322136 3.055849 2.578953 1.127769 4.646637 0.000000 3.299961 4.286047 4.051304 2.059109 3.632620 5.341491 3.147382 0.000000 5.800741 5.985764 4.858571 5.808507 7.149303 3.689240 7.721797 7.046750 0.000000 3.060159 1.901891 3.368326 3.695318 4.206287 2.975162 5.198606 5.660737 5.284045 0.000000 3.396139 4.501418 4.086242 3.276504 2.409914 5.704536 1.282860 2.991255 8.499045 6.361949 0.000000 4.004623 5.197546 4.421699 3.968003 2.989329 6.018062 1.923207 3.614604 8.761028 7.034750 0.964197 0.000000 3.552993 3.440675 2.592669 4.284114 4.711827 0.992135 5.584358 6.153952 3.257246 2.914808 6.669056 7.005006 0.000000 4.219866 4.242152 3.185210 4.713226 5.457283 1.662849 6.229064 6.414048 2.273988 3.622772 7.218601 7.513533 1.011266 0.000000 3.505007 4.646783 4.238623 2.978339 2.907229 5.822430 1.889118 2.137237 8.270513 6.419451 1.002132 1.604045 6.770001 7.219729 0.000000 3.514831 3.017976 2.944613 4.226439 4.752136 1.642222 5.704839 6.186409 3.684808 2.013478 6.845056 7.305573 1.038923 1.714234 6.921620 0.000000 5.496671 5.642460 4.434289 5.729070 6.772404 3.093373 7.421451 7.153159 0.963556 4.948803 8.281014 8.513598 2.562069 1.551915 8.165416 3.134724 0.000000 6.295696 6.460139 5.137570 6.598292 7.493881 3.761675 8.140042 8.000482 1.557761 5.753005 8.991439 9.153742 3.191321 2.241712 8.917910 3.840747 0.963958 0.000000 3.895709 4.970449 4.611821 2.827919 3.890487 6.017995 3.143179 0.966880 7.820892 6.484478 2.594024 3.103817 6.887008 7.166309 1.607599 6.985630 7.902921 8.710926 0.000000 4.718330 5.676670 5.511129 3.568437 4.723644 6.870664 3.967271 1.561807 8.474958 7.121246 3.316244 3.821871 7.704318 7.953449 2.327586 7.743111 8.631336 9.459481 0.962817 0.000000 3.728399 2.749359 3.711914 4.331208 4.954615 2.877045 5.947769 6.288196 4.675356 0.971676 7.108661 7.723309 2.499409 3.079540 7.146591 1.469455 4.313641 5.071095 7.141733 7.793525 0.000000 4.541277 3.417688 4.567696 5.206121 5.649847 3.680264 6.687705 7.161928 5.312163 1.572030 7.881376 8.511731 3.183130 3.751235 7.966532 2.164993 4.918169 5.586850 8.009784 8.640891 0.963706 0.000000 2.094826 2.365494 3.064130 3.012378 0.964755 4.341978 1.750514 4.294929 7.781094 4.187683 2.927926 3.557760 5.123320 5.962471 3.507988 5.020075 7.365811 8.087780 4.543536 5.287958 5.014263 5.581132 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:-.5812,.5387,-.0921;.0973,1.6603,.4026;.2904,-.2233,-.9144;-1.0939,-.2589,.9147;-1.7067,1.0413,-.9592;1.9085,-.2271,-.8815;-2.6833,.4777,-.978;-2.6979,-1.3726,1.568;4.1509,-2.7383,.6271;1.8345,1.9869,1.1046;-3.7953,-.1606,-.9369;-4.0344,-.6743,-1.7171;2.8687,-.0546,-.7007;3.3694,-.8989,-.4577;-3.8412,-.7483,-.1264;2.9286,.6855,.026;4.1986,-2.1748,-.153;4.8742,-2.5367,-.7378;-3.5652,-1.6021,1.2074;-4.1634,-1.7588,1.9454;2.7636,1.7043,1.072;3.3254,2.4814,1.1682;-1.8187,1.9994,-.9426; 1.2515975 0.3829340 0.3449823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-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 1.46664414e+00 -7.92103669e-01 6.90916017e-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 -0.000496525 -0.000637732 0.000384918 -0.001617491 0.000651495 0.000895020 -0.000322679 0.000511704 -0.000004979 0.000345250 -0.000025440 -0.000017021 0.000578802 -0.000014362 -0.000334872 -0.000364153 -0.000234373 0.000127867 -0.000369099 0.000197588 -0.000015855 -0.004175762 0.001999329 0.002373180 -0.000486845 -0.000255290 -0.000581866 -0.002050360 0.001653704 0.000383088 -0.000145838 -0.000330773 0.000603414 0.000277508 0.000231047 -0.000260138 0.000363038 -0.000157338 0.000162130 -0.000004370 0.000049199 -0.000057503 -0.000225928 -0.000062358 -0.000353636 0.000337020 0.000430947 -0.000520524 -0.000107791 0.000936349 0.000235362 0.000584186 -0.000671278 0.000347332 -0.000210999 0.001179250 -0.006602754 0.004309791 -0.002975431 0.004245775 0.001803598 -0.002880581 0.001371739 0.001965686 0.000524034 -0.002512495 0.000012961 -0.000119691 0.000131820 0.006602754 0.001516277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902172360891 -783.902174551289 -0.000002190399 -783.902174555173 -0.000000003884 -783.902174578149 -0.000000022976 -783.902174578836 -0.000000000687 -783.902174578863 -0.000000000027 -783.902174579 6 7.815401492008e+02 -3.155057579640e+03 9.355781611486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT19466.700S Thu Jun 29 14:28:59 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.009772 -0.411882 -0.409794 -0.393853 -0.778457 0.390917 0.597583 0.331236 0.326100 0.346034 -0.653280 0.316564 -0.604975 0.544242 0.468272 0.499847 -0.629588 0.326200 -0.654530 0.345897 -0.645827 0.351352 0.328172 1.00000 -24.79159 -24.78844 -24.77845 -19.34061 -19.30937 -19.30435 -19.29653 -19.29157 -19.26831 -7.00950 -1.34610 -1.30422 -1.29910 -1.24464 -1.20963 -1.19214 -1.18379 -1.17800 -1.15428 -0.76031 -0.74918 -0.73758 -0.72914 -0.71471 -0.70841 -0.70652 -0.68553 -0.66787 -0.64979 -0.64021 -0.59954 -0.58670 -0.56743 -0.56142 -0.55466 -0.55062 -0.54114 -0.53692 -0.53069 -0.51918 -0.51148 -0.49714 -0.49637 -0.49165 -0.48987 -0.46245 -0.13431 -0.12157 -0.10655 -0.09113 -0.07357 -0.06525 -0.04778 -0.03272 -0.02896 -0.02464 -0.00705 -0.00362 0.00785 0.01002 0.01664 0.02602 0.03191 0.03694 0.03949 0.05099 0.05654 0.05838 0.06565 0.06682 0.07620 0.08172 0.08515 0.08802 0.09578 0.10350 0.10916 0.12648 0.13050 0.13541 0.14004 0.14396 0.15000 0.15172 0.16551 0.17445 0.17554 0.19112 0.19692 0.20246 0.20921 0.21608 0.22835 0.23454 0.25255 0.26252 0.27859 0.30916 0.32021 0.34253 0.34651 0.35130 0.36088 0.36911 0.37307 0.38282 0.38689 0.39167 0.40535 0.41059 0.41904 0.43134 0.43594 0.44622 0.47359 0.48658 0.51192 0.51719 0.52511 0.63905 0.74791 0.75648 0.78150 0.79185 0.80533 0.81663 0.82231 0.82964 0.84791 0.86756 0.87398 0.87876 0.88542 0.89485 0.90588 0.91299 0.92955 0.94663 0.96105 1.02127 1.05952 1.07383 1.09217 1.10915 1.12160 1.13715 1.15435 1.17188 1.18289 1.20553 1.21106 1.22220 1.23602 1.24116 1.24821 1.26725 1.27078 1.28099 1.28676 1.29990 1.30111 1.31196 1.32631 1.33281 1.33851 1.34917 1.36433 1.37801 1.40249 1.42164 1.44371 1.46614 1.48614 1.50696 1.52799 1.59830 1.61819 1.63146 1.65949 1.72404 1.74905 1.76388 1.81189 1.82952 1.84065 1.86410 1.86989 1.88564 1.89323 1.90395 1.92075 1.94208 1.94995 2.03571 2.05812 2.08031 2.10549 2.12489 2.15386 2.16776 2.18508 2.19447 2.25728 2.29665 2.32636 2.36282 2.38985 2.42975 2.45747 2.50044 2.51715 2.54623 2.58297 2.58964 2.61805 2.68592 2.88969 2.95927 2.97051 2.98504 2.99830 3.02160 3.03398 3.03733 3.08272 3.11356 3.13369 3.14277 3.15303 3.16747 3.18901 3.20063 3.31577 3.47757 3.51115 3.52611 3.55679 3.57527 3.62881 3.63861 3.65289 3.66967 3.67765 3.67992 3.68883 3.69469 3.70716 3.71236 3.72747 3.74115 3.74730 3.76370 3.78267 3.83861 3.88697 3.95894 4.10252 4.11531 4.23622 4.51726 4.53726 4.76728 4.79830 4.81823 4.84118 4.87799 4.89219 5.12870 5.14470 5.20336 5.21838 5.34841 5.46126 5.47839 5.50028 5.54163 5.58463 5.66235 5.77584 6.15826 6.19223 6.20739 6.26553 6.29129 6.34070 6.41916 6.47489 6.52439 14.40787 49.68064 49.71937 49.72169 49.74301 49.75374 49.77569 66.68477 66.69707 66.70440 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 1.031970 -0.468382 -0.390205 -0.378376 -0.802848 0.395969 0.603010 0.326581 0.324452 0.339169 -0.657083 0.316757 -0.614054 0.558005 0.456287 0.482362 -0.635896 0.329293 -0.611685 0.318700 -0.596370 0.326874 0.345470 1.00000 1.37742672e+00 -6.38393679e-01 9.91418771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5011 -1.6226 0.2520 3.8670 17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926 38.6446 -10.9565 -27.6881 -6.7158 1.7933 -1.0926 93.4399 0.4714 7.5013 73.6012 -103.0825 3.8705 -31.5290 -14.9426 13.2142 25.6547 -1232.4176 -425.3141 -270.5593 -190.8882 -80.5129 -123.6615 3.7635 -24.7938 -13.2932 -83.8546 -283.4626 -102.4162 20.6273 30.2762 40.4234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6.67E-9 1.057E-5 13.5422144,1.8137553,-15.3559698,-16.4773082,-9.2113468,10.8432602 C01 [X(B1F3H13O6)] -0.8178623 1.1410227 0.5863859 -0.000024736 -0.000013586 0.000015036 0.000010567 0.000010318 -0.000009198 0.000004359 -0.000002061 -0.000003883 0.000000728 0.000006003 -0.000001403 0.000039151 0.000002461 -0.000004972 -0.000016440 0.000001502 0.000008462 -0.000049895 -0.000010967 -0.000002427 -0.000004575 -0.000001113 0.000002542 0.000000010 -0.000000508 -0.000000819 -0.000005121 -0.000005509 0.000007917 0.000025340 0.000001021 0.000005512 -0.000001796 0.000000425 -0.000002997 0.000003371 0.000005552 -0.000008524 -0.000001985 -0.000006097 0.000005227 -0.000001018 0.000002164 -0.000004838 0.000002483 0.000011671 -0.000004121 -0.000001015 0.000004978 0.000003808 0.000001053 -0.000000896 -0.000001298 0.000003169 0.000000213 -0.000002574 0.000005811 -0.000000903 0.000004129 0.000016880 -0.000010891 -0.000002134 -0.000003845 0.000003953 -0.000004392 -0.000002496 0.000002270 0.000000948 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:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization basicity/ CONF107 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:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; Optimization basicity/ CONF107 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/CONF107/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 1.4011 1.42 1.383 1.507 1.6185 1.1278 0.9648 0.9921 1.2829 0.9669 0.9636 0.9717 0.9642 1.0021 1.0113 1.0389 1.5519 1.6076 1.4695 0.964 0.9628 0.9637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 109.683 112.5951 107.3288 109.8559 107.7049 109.5264 127.0907 119.3247 114.0805 113.3276 117.0054 110.9363 109.3092 112.1966 107.8879 113.4615 127.8269 107.8352 124.3364 109.7122 108.0655 128.0093 109.4447 108.6336 124.3766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 20 1 1 10 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.1352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7022 183.1462 167.0896 170.2365 179.8078 178.3234 178.4899 180.777 178.7774 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 22.7563 -101.5094 139.2604 -144.7227 -6.2594 97.2443 -124.2924 -22.1957 116.2676 119.4385 -3.1098 -108.6674 17.6957 113.862 -119.7749 0.8428 132.8967 128.2244 -99.7218 -69.1806 111.8067 54.9935 -124.0192 -10.6553 -140.2198 -132.9997 97.4359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00154 0.00258 0.00400 0.00532 0.00711 0.00915 0.01032 0.01107 0.01150 0.01741 0.01939 0.02071 0.02217 0.02232 0.02318 0.02593 0.02897 0.03045 0.03133 0.03630 0.03742 0.03867 0.04287 0.04469 0.04926 0.05683 0.05931 0.07632 0.07866 0.08260 0.08353 0.08975 0.09259 0.10009 0.10311 0.10409 0.13498 0.16600 0.17460 0.24991 0.26365 0.27937 0.29441 0.34468 0.39570 0.40199 0.41359 0.43011 0.49958 0.51976 0.52995 0.53253 0.53365 0.53543 0.53784 0.53898 0.58602 0.92740 Angle between quadratic step and forces= 71.78 degrees. 1 2 3 0.00242960 0.00000607 0.00000000 0.00000147 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.64761 2.68342 2.61351 2.84785 3.05856 2.13117 1.82312 1.87486 2.42425 1.82714 1.82086 1.83620 1.82207 1.89376 1.91102 1.96328 2.93270 3.03792 2.77687 1.82162 1.81946 1.82114 1.91433 1.96515 1.87324 1.91735 1.87980 1.91160 2.21815 2.08261 1.99108 1.97794 2.04213 1.93620 1.90781 1.95820 1.88300 1.98028 2.23100 1.88208 2.17008 1.91484 1.88610 2.23418 1.91017 1.89601 2.17078 2.89961 3.10149 3.19650 2.91626 2.97119 3.13824 3.11233 3.11524 3.15515 3.12025 0.39717 -1.77167 2.43055 -2.52589 -0.10925 1.69723 -2.16931 -0.38739 2.02925 2.08459 -0.05428 -1.89660 0.30885 1.98727 -2.09047 0.01471 2.31948 2.23794 -1.74047 -1.20743 1.95139 0.95982 -2.16454 -0.18597 -2.44730 -2.32128 1.70058 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 -0.00016 -0.00018 -0.00018 0.00058 0.00097 -0.00218 0.00003 -0.00011 0.00308 -0.00003 -0.00000 -0.00001 -0.00003 -0.00034 0.00004 -0.00000 -0.00010 0.00175 0.00007 0.00000 0.00000 0.00001 0.00012 0.00020 -0.00029 0.00018 -0.00012 -0.00012 0.00038 0.00005 0.00001 -0.00036 0.00059 0.00029 -0.00014 0.00002 -0.00020 -0.00001 0.00010 0.00002 -0.00012 0.00030 -0.00007 0.00044 0.00065 -0.00001 -0.00051 -0.00077 0.00013 0.00011 -0.00036 0.00017 0.00025 0.00001 -0.00022 -0.00026 0.00011 0.00377 0.00331 0.00342 0.00070 0.00015 0.00077 0.00022 0.00069 0.00014 -0.00387 -0.00355 -0.00120 -0.00060 -0.00083 -0.00023 0.00059 0.00135 0.00151 0.00227 -0.00085 -0.00107 -0.00100 -0.00122 0.00142 0.00116 0.00152 0.00126 -0.00016 -0.00018 -0.00018 0.00058 0.00097 -0.00218 0.00003 -0.00011 0.00308 -0.00003 -0.00000 -0.00001 -0.00003 -0.00034 0.00004 -0.00000 -0.00010 0.00175 0.00007 0.00000 0.00000 0.00001 0.00012 0.00020 -0.00029 0.00018 -0.00012 -0.00012 0.00038 0.00005 0.00001 -0.00036 0.00059 0.00029 -0.00014 0.00002 -0.00020 -0.00001 0.00010 0.00002 -0.00012 0.00030 -0.00007 0.00044 0.00065 -0.00001 -0.00051 -0.00077 0.00013 0.00011 -0.00036 0.00017 0.00025 0.00001 -0.00022 -0.00026 0.00011 0.00377 0.00331 0.00342 0.00070 0.00015 0.00077 0.00022 0.00069 0.00014 -0.00387 -0.00355 -0.00120 -0.00060 -0.00083 -0.00023 0.00059 0.00135 0.00151 0.00227 -0.00085 -0.00107 -0.00100 -0.00122 0.00142 0.00116 0.00152 0.00126 2.64745 2.68324 2.61334 2.84843 3.05953 2.12900 1.82315 1.87475 2.42734 1.82710 1.82086 1.83619 1.82204 1.89342 1.91106 1.96327 2.93260 3.03967 2.77694 1.82162 1.81946 1.82115 1.91445 1.96535 1.87295 1.91753 1.87968 1.91148 2.21853 2.08265 1.99109 1.97758 2.04272 1.93650 1.90767 1.95822 1.88280 1.98027 2.23110 1.88210 2.16996 1.91513 1.88603 2.23463 1.91082 1.89600 2.17027 2.89884 3.10162 3.19661 2.91590 2.97136 3.13849 3.11234 3.11502 3.15489 3.12037 0.40094 -1.76836 2.43397 -2.52519 -0.10910 1.69800 -2.16909 -0.38670 2.02939 2.08072 -0.05783 -1.89781 0.30825 1.98643 -2.09070 0.01530 2.32084 2.23945 -1.73820 -1.20828 1.95032 0.95881 -2.16577 -0.18455 -2.44613 -2.31977 1.70184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.009190 0.002430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145830e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0564480646 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) -0.0193533532 0.000000 1.401052 0.000000 1.420003 2.306415 0.000000 1.383012 2.316169 2.294170 0.000000 1.507017 2.343466 2.364128 2.361586 0.000000 2.721789 2.913992 1.618520 3.498879 3.832005 0.000000 2.282042 3.322136 3.055849 2.578953 1.127769 4.646637 0.000000 3.299961 4.286047 4.051304 2.059109 3.632620 5.341491 3.147382 0.000000 5.800741 5.985764 4.858571 5.808507 7.149303 3.689240 7.721797 7.046750 0.000000 3.060159 1.901891 3.368326 3.695318 4.206287 2.975162 5.198606 5.660737 5.284045 0.000000 3.396139 4.501418 4.086242 3.276504 2.409914 5.704536 1.282860 2.991255 8.499045 6.361949 0.000000 4.004623 5.197546 4.421699 3.968003 2.989329 6.018062 1.923207 3.614604 8.761028 7.034750 0.964197 0.000000 3.552993 3.440675 2.592669 4.284114 4.711827 0.992135 5.584358 6.153952 3.257246 2.914808 6.669056 7.005006 0.000000 4.219866 4.242152 3.185210 4.713226 5.457283 1.662849 6.229064 6.414048 2.273988 3.622772 7.218601 7.513533 1.011266 0.000000 3.505007 4.646783 4.238623 2.978339 2.907229 5.822430 1.889118 2.137237 8.270513 6.419451 1.002132 1.604045 6.770001 7.219729 0.000000 3.514831 3.017976 2.944613 4.226439 4.752136 1.642222 5.704839 6.186409 3.684808 2.013478 6.845056 7.305573 1.038923 1.714234 6.921620 0.000000 5.496671 5.642460 4.434289 5.729070 6.772404 3.093373 7.421451 7.153159 0.963556 4.948803 8.281014 8.513598 2.562069 1.551915 8.165416 3.134724 0.000000 6.295696 6.460139 5.137570 6.598292 7.493881 3.761675 8.140042 8.000482 1.557761 5.753005 8.991439 9.153742 3.191321 2.241712 8.917910 3.840747 0.963958 0.000000 3.895709 4.970449 4.611821 2.827919 3.890487 6.017995 3.143179 0.966880 7.820892 6.484478 2.594024 3.103817 6.887008 7.166309 1.607599 6.985630 7.902921 8.710926 0.000000 4.718330 5.676670 5.511129 3.568437 4.723644 6.870664 3.967271 1.561807 8.474958 7.121246 3.316244 3.821871 7.704318 7.953449 2.327586 7.743111 8.631336 9.459481 0.962817 0.000000 3.728399 2.749359 3.711914 4.331208 4.954615 2.877045 5.947769 6.288196 4.675356 0.971676 7.108661 7.723309 2.499409 3.079540 7.146591 1.469455 4.313641 5.071095 7.141733 7.793525 0.000000 4.541277 3.417688 4.567696 5.206121 5.649847 3.680264 6.687705 7.161928 5.312163 1.572030 7.881376 8.511731 3.183130 3.751235 7.966532 2.164993 4.918169 5.586850 8.009784 8.640891 0.963706 0.000000 2.094826 2.365494 3.064130 3.012378 0.964755 4.341978 1.750514 4.294929 7.781094 4.187683 2.927926 3.557760 5.123320 5.962471 3.507988 5.020075 7.365811 8.087780 4.543536 5.287958 5.014263 5.581132 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:-.5812,.5387,-.0921;.0973,1.6603,.4026;.2904,-.2233,-.9144;-1.0939,-.2589,.9147;-1.7067,1.0413,-.9592;1.9085,-.2271,-.8815;-2.6833,.4777,-.978;-2.6979,-1.3726,1.568;4.1509,-2.7383,.6271;1.8345,1.9869,1.1046;-3.7953,-.1606,-.9369;-4.0344,-.6743,-1.7171;2.8687,-.0546,-.7007;3.3694,-.8989,-.4577;-3.8412,-.7483,-.1264;2.9286,.6855,.026;4.1986,-2.1748,-.153;4.8742,-2.5367,-.7378;-3.5652,-1.6021,1.2074;-4.1634,-1.7588,1.9454;2.7636,1.7043,1.072;3.3254,2.4814,1.1682;-1.8187,1.9994,-.9426; 1.2515975 0.3829340 0.3449823 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 -783.902174578855 -783.902174579 1 7.815401529796e+02 -3.155057532813e+03 9.355781105429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 5.30D-05 9.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-08 3.19D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.31D-11 9.56D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.44D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 395 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. 70.133 1.749 62.598 0.955 -0.212 57.263 75.250 2.118 73.556 0.042 0.158 69.776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3908S Thu Jun 29 14:38:14 2023 -24.79159 -24.78844 -24.77845 -19.34061 -19.30937 -19.30435 -19.29653 -19.29157 -19.26831 -7.00950 -1.34610 -1.30422 -1.29910 -1.24464 -1.20963 -1.19214 -1.18379 -1.17800 -1.15428 -0.76031 -0.74918 -0.73758 -0.72914 -0.71471 -0.70841 -0.70652 -0.68553 -0.66787 -0.64979 -0.64021 -0.59954 -0.58670 -0.56743 -0.56142 -0.55466 -0.55062 -0.54114 -0.53692 -0.53069 -0.51918 -0.51148 -0.49714 -0.49637 -0.49165 -0.48987 -0.46245 -0.13431 -0.12157 -0.10655 -0.09113 -0.07357 -0.06525 -0.04778 -0.03272 -0.02896 -0.02464 -0.00705 -0.00362 0.00785 0.01002 0.01664 0.02602 0.03191 0.03694 0.03949 0.05099 0.05654 0.05838 0.06565 0.06682 0.07620 0.08172 0.08515 0.08802 0.09578 0.10350 0.10916 0.12648 0.13050 0.13541 0.14004 0.14396 0.15000 0.15172 0.16551 0.17445 0.17554 0.19112 0.19692 0.20246 0.20921 0.21608 0.22835 0.23454 0.25255 0.26252 0.27859 0.30916 0.32021 0.34253 0.34651 0.35130 0.36088 0.36911 0.37307 0.38282 0.38689 0.39167 0.40535 0.41059 0.41904 0.43134 0.43594 0.44622 0.47359 0.48658 0.51192 0.51719 0.52511 0.63905 0.74791 0.75648 0.78150 0.79185 0.80533 0.81663 0.82231 0.82964 0.84791 0.86756 0.87398 0.87876 0.88542 0.89485 0.90588 0.91299 0.92955 0.94663 0.96105 1.02127 1.05952 1.07383 1.09217 1.10915 1.12160 1.13715 1.15435 1.17188 1.18289 1.20553 1.21106 1.22220 1.23602 1.24116 1.24821 1.26725 1.27078 1.28099 1.28676 1.29990 1.30111 1.31196 1.32631 1.33281 1.33851 1.34917 1.36433 1.37801 1.40249 1.42164 1.44371 1.46614 1.48614 1.50696 1.52799 1.59830 1.61819 1.63146 1.65949 1.72404 1.74905 1.76388 1.81189 1.82952 1.84065 1.86410 1.86989 1.88564 1.89323 1.90395 1.92075 1.94208 1.94995 2.03571 2.05812 2.08031 2.10549 2.12489 2.15386 2.16776 2.18508 2.19447 2.25728 2.29665 2.32636 2.36282 2.38985 2.42975 2.45747 2.50044 2.51715 2.54623 2.58297 2.58964 2.61805 2.68592 2.88969 2.95927 2.97051 2.98504 2.99830 3.02160 3.03398 3.03733 3.08272 3.11356 3.13369 3.14277 3.15303 3.16747 3.18901 3.20063 3.31577 3.47757 3.51115 3.52611 3.55679 3.57527 3.62881 3.63861 3.65289 3.66967 3.67765 3.67992 3.68883 3.69469 3.70716 3.71236 3.72747 3.74115 3.74730 3.76370 3.78267 3.83861 3.88697 3.95894 4.10252 4.11531 4.23622 4.51726 4.53726 4.76728 4.79830 4.81823 4.84118 4.87799 4.89219 5.12870 5.14470 5.20336 5.21838 5.34841 5.46126 5.47839 5.50028 5.54163 5.58463 5.66235 5.77584 6.15826 6.19223 6.20739 6.26553 6.29129 6.34070 6.41916 6.47489 6.52439 14.40787 49.68064 49.71937 49.72169 49.74301 49.75374 49.77569 66.68477 66.69707 66.70440 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 1.031970 -0.468382 -0.390205 -0.378376 -0.802848 0.395969 0.603010 0.326581 0.324452 0.339169 -0.657084 0.316757 -0.614054 0.558006 0.456288 0.482362 -0.635896 0.329293 -0.611685 0.318700 -0.596370 0.326874 0.345470 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 1.031970 -0.468382 -0.390205 -0.378376 0.145631 0.115961 0.822282 0.017849 0.033597 0.069673 1.00000 1.37742667e+00 -6.38393523e-01 9.91419409e-02 7.01332135e+01 1.74906130e+00 6.25976748e+01 9.55332654e-01 -2.12279897e-01 5.72628431e+01 -1.2385 -0.2954 -0.0010 0.0002 0.0004 3.1661 9.0385 15.6168 24.8845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021746 1.798E-9 1.057E-5 0.1716323 0.1912688 -783.7109058 -783.7099616 -783.7823247 13.5422179,1.8137539,-15.3559718,-16.4773076,-9.2113449,10.8432575 C01 [X(B1F3H13O6)] -0.8178623 1.1410225 0.5863859 2.1454901 -0.1700134 -0.0946303 -0.2662156 1.9059811 0.1231811 -0.0719195 0.0615225 1.8087969 -1.0956596 -0.1428451 0.2330909 -0.2197762 -0.6088237 0.0503075 0.2635768 0.0282745 -0.5284421 -0.8131335 0.3582381 0.0787561 0.4587655 -1.083529 0.0093234 0.0263573 0.0719196 -0.4782053 -0.8949482 0.0448482 -0.2662642 0.039137 -0.4541322 -0.0507485 -0.3355248 -0.0094791 -0.7682114 -1.4495152 0.1290191 0.2571674 0.1493397 -0.5674044 -0.1768419 0.3067838 -0.2243771 -0.8732643 0.8620719 -0.3666848 -0.2135266 -0.2924542 0.4517421 0.086468 -0.2286796 0.1167461 0.4220831 1.9425152 -0.0204181 -0.1957236 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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:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF107 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 46 654.0564480646 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) -0.0193533532 0.000000 1.401052 0.000000 1.420003 2.306415 0.000000 1.383012 2.316169 2.294170 0.000000 1.507017 2.343466 2.364128 2.361586 0.000000 2.721789 2.913992 1.618520 3.498879 3.832005 0.000000 2.282042 3.322136 3.055849 2.578953 1.127769 4.646637 0.000000 3.299961 4.286047 4.051304 2.059109 3.632620 5.341491 3.147382 0.000000 5.800741 5.985764 4.858571 5.808507 7.149303 3.689240 7.721797 7.046750 0.000000 3.060159 1.901891 3.368326 3.695318 4.206287 2.975162 5.198606 5.660737 5.284045 0.000000 3.396139 4.501418 4.086242 3.276504 2.409914 5.704536 1.282860 2.991255 8.499045 6.361949 0.000000 4.004623 5.197546 4.421699 3.968003 2.989329 6.018062 1.923207 3.614604 8.761028 7.034750 0.964197 0.000000 3.552993 3.440675 2.592669 4.284114 4.711827 0.992135 5.584358 6.153952 3.257246 2.914808 6.669056 7.005006 0.000000 4.219866 4.242152 3.185210 4.713226 5.457283 1.662849 6.229064 6.414048 2.273988 3.622772 7.218601 7.513533 1.011266 0.000000 3.505007 4.646783 4.238623 2.978339 2.907229 5.822430 1.889118 2.137237 8.270513 6.419451 1.002132 1.604045 6.770001 7.219729 0.000000 3.514831 3.017976 2.944613 4.226439 4.752136 1.642222 5.704839 6.186409 3.684808 2.013478 6.845056 7.305573 1.038923 1.714234 6.921620 0.000000 5.496671 5.642460 4.434289 5.729070 6.772404 3.093373 7.421451 7.153159 0.963556 4.948803 8.281014 8.513598 2.562069 1.551915 8.165416 3.134724 0.000000 6.295696 6.460139 5.137570 6.598292 7.493881 3.761675 8.140042 8.000482 1.557761 5.753005 8.991439 9.153742 3.191321 2.241712 8.917910 3.840747 0.963958 0.000000 3.895709 4.970449 4.611821 2.827919 3.890487 6.017995 3.143179 0.966880 7.820892 6.484478 2.594024 3.103817 6.887008 7.166309 1.607599 6.985630 7.902921 8.710926 0.000000 4.718330 5.676670 5.511129 3.568437 4.723644 6.870664 3.967271 1.561807 8.474958 7.121246 3.316244 3.821871 7.704318 7.953449 2.327586 7.743111 8.631336 9.459481 0.962817 0.000000 3.728399 2.749359 3.711914 4.331208 4.954615 2.877045 5.947769 6.288196 4.675356 0.971676 7.108661 7.723309 2.499409 3.079540 7.146591 1.469455 4.313641 5.071095 7.141733 7.793525 0.000000 4.541277 3.417688 4.567696 5.206121 5.649847 3.680264 6.687705 7.161928 5.312163 1.572030 7.881376 8.511731 3.183130 3.751235 7.966532 2.164993 4.918169 5.586850 8.009784 8.640891 0.963706 0.000000 2.094826 2.365494 3.064130 3.012378 0.964755 4.341978 1.750514 4.294929 7.781094 4.187683 2.927926 3.557760 5.123320 5.962471 3.507988 5.020075 7.365811 8.087780 4.543536 5.287958 5.014263 5.581132 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:-.5812,.5387,-.0921;.0973,1.6603,.4026;.2904,-.2233,-.9144;-1.0939,-.2589,.9147;-1.7067,1.0413,-.9592;1.9085,-.2271,-.8815;-2.6833,.4777,-.978;-2.6979,-1.3726,1.568;4.1509,-2.7383,.6271;1.8345,1.9869,1.1046;-3.7953,-.1606,-.9369;-4.0344,-.6743,-1.7171;2.8687,-.0546,-.7007;3.3694,-.8989,-.4577;-3.8412,-.7483,-.1264;2.9286,.6855,.026;4.1986,-2.1748,-.153;4.8742,-2.5367,-.7378;-3.5652,-1.6021,1.2074;-4.1634,-1.7588,1.9454;2.7636,1.7043,1.072;3.3254,2.4814,1.1682;-1.8187,1.9994,-.9426; 1.2515975 0.3829340 0.3449823 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 -783.902174578863 -783.902174579 1 7.815401474434e+02 -3.155057531327e+03 9.355781145931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT87.600S Thu Jun 29 14:38:27 2023 -24.79159 -24.78844 -24.77845 -19.34061 -19.30937 -19.30435 -19.29653 -19.29157 -19.26831 -7.00950 -1.34610 -1.30422 -1.29910 -1.24464 -1.20963 -1.19214 -1.18379 -1.17800 -1.15428 -0.76031 -0.74918 -0.73758 -0.72914 -0.71471 -0.70841 -0.70652 -0.68553 -0.66787 -0.64979 -0.64021 -0.59954 -0.58670 -0.56743 -0.56142 -0.55466 -0.55062 -0.54114 -0.53692 -0.53069 -0.51918 -0.51148 -0.49714 -0.49637 -0.49165 -0.48987 -0.46245 -0.13431 -0.12157 -0.10655 -0.09113 -0.07357 -0.06525 -0.04778 -0.03272 -0.02896 -0.02464 -0.00705 -0.00362 0.00785 0.01002 0.01664 0.02602 0.03191 0.03694 0.03949 0.05099 0.05654 0.05838 0.06565 0.06682 0.07620 0.08172 0.08515 0.08802 0.09578 0.10350 0.10916 0.12648 0.13050 0.13541 0.14004 0.14396 0.15000 0.15172 0.16551 0.17445 0.17554 0.19112 0.19692 0.20246 0.20921 0.21608 0.22835 0.23454 0.25255 0.26252 0.27859 0.30916 0.32021 0.34253 0.34651 0.35130 0.36088 0.36911 0.37307 0.38282 0.38689 0.39167 0.40535 0.41059 0.41904 0.43134 0.43594 0.44622 0.47359 0.48658 0.51192 0.51719 0.52511 0.63905 0.74791 0.75648 0.78150 0.79185 0.80533 0.81663 0.82231 0.82964 0.84791 0.86756 0.87398 0.87876 0.88542 0.89485 0.90588 0.91299 0.92955 0.94663 0.96105 1.02127 1.05952 1.07383 1.09217 1.10915 1.12160 1.13715 1.15435 1.17188 1.18289 1.20553 1.21106 1.22220 1.23602 1.24116 1.24821 1.26725 1.27078 1.28099 1.28676 1.29990 1.30111 1.31196 1.32631 1.33281 1.33851 1.34917 1.36433 1.37801 1.40249 1.42164 1.44371 1.46614 1.48614 1.50696 1.52799 1.59830 1.61819 1.63146 1.65949 1.72404 1.74905 1.76388 1.81189 1.82952 1.84065 1.86410 1.86989 1.88564 1.89323 1.90395 1.92075 1.94208 1.94995 2.03571 2.05812 2.08031 2.10549 2.12489 2.15386 2.16776 2.18508 2.19447 2.25728 2.29665 2.32636 2.36282 2.38985 2.42975 2.45747 2.50044 2.51715 2.54623 2.58297 2.58964 2.61805 2.68592 2.88969 2.95927 2.97051 2.98504 2.99830 3.02160 3.03398 3.03733 3.08272 3.11356 3.13369 3.14277 3.15303 3.16747 3.18901 3.20063 3.31577 3.47757 3.51115 3.52611 3.55679 3.57527 3.62881 3.63861 3.65289 3.66967 3.67765 3.67992 3.68883 3.69469 3.70716 3.71236 3.72747 3.74115 3.74730 3.76370 3.78267 3.83861 3.88697 3.95894 4.10252 4.11531 4.23622 4.51726 4.53726 4.76728 4.79830 4.81823 4.84118 4.87799 4.89219 5.12870 5.14470 5.20336 5.21838 5.34841 5.46126 5.47839 5.50028 5.54163 5.58463 5.66235 5.77584 6.15826 6.19223 6.20739 6.26553 6.29129 6.34070 6.41916 6.47489 6.52439 14.40787 49.68064 49.71937 49.72169 49.74301 49.75374 49.77569 66.68477 66.69707 66.70440 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 1.031970 -0.468382 -0.390205 -0.378376 -0.802848 0.395969 0.603010 0.326581 0.324452 0.339169 -0.657083 0.316757 -0.614055 0.558006 0.456287 0.482362 -0.635896 0.329293 -0.611685 0.318700 -0.596370 0.326874 0.345470 1.00000 3.5011 -1.6226 0.2520 3.8670 17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926 38.6446 -10.9565 -27.6881 -6.7158 1.7933 -1.0926 93.4399 0.4714 7.5013 73.6012 -103.0825 3.8705 -31.5290 -14.9426 13.2142 25.6547 -1232.4176 -425.3141 -270.5593 -190.8882 -80.5129 -123.6615 3.7635 -24.7938 -13.2932 -83.8546 -283.4626 -102.4162 20.6273 30.2762 40.4234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021746 RMSD=1.824e-09 Dipole=-0.8178624,1.1410225,0.5863857 Quadrupole=13.5422152,1.8137554,-15.3559706,-16.4773086,-9.2113475,10.84326 PG=C01 [X(B1F3H13O6)] 0 0.1771969039 -0.7047010897 -0.302091075 0 -0.9601737502 -1.4540945185 0.0261540143 0 -0.206794379 0.613407018 -0.6647914123 0 1.0988267365 -0.658807922 0.728061049 0 0.805150638 -1.3482797487 -1.5114636402 0 -1.5695027558 1.3820405895 -0.2502597828 0 1.9284045579 -1.3568978215 -1.6119110655 0 3.0874574126 -0.7593595206 1.2526231951 0 -2.0322561882 3.9563101287 2.3515645286 0 -2.556012527 -1.127095465 1.0077647065 0 3.2095538226 -1.3911661257 -1.6685954346 0 3.6343929726 -0.8210072027 -2.3198306176 0 -2.4605835466 1.641301538 0.1005825775 0 -2.41923249 2.4771437074 0.6683124572 0 3.612552702 -1.2218324886 -0.7668263305 0 -2.8578587864 0.8213903499 0.5998604174 0 -2.4220686247 3.7968279814 1.4849316606 0 -2.8378684646 4.6160166371 1.1929461783 0 3.9188508842 -0.865643386 0.7706017497 0 4.5547683974 -1.2833547081 1.3606373649 0 -3.1926996534 -0.4420414771 1.2713650625 0 -4.0740098578 -0.8315010463 1.2898769122 0 0.3916939959 -2.1793424294 -1.7744095152 Gaussian 16 29-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:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; 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/ CONF107 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 46 654.0564480646 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) -0.0193533532 0.000000 1.401052 0.000000 1.420003 2.306415 0.000000 1.383012 2.316169 2.294170 0.000000 1.507017 2.343466 2.364128 2.361586 0.000000 2.721789 2.913992 1.618520 3.498879 3.832005 0.000000 2.282042 3.322136 3.055849 2.578953 1.127769 4.646637 0.000000 3.299961 4.286047 4.051304 2.059109 3.632620 5.341491 3.147382 0.000000 5.800741 5.985764 4.858571 5.808507 7.149303 3.689240 7.721797 7.046750 0.000000 3.060159 1.901891 3.368326 3.695318 4.206287 2.975162 5.198606 5.660737 5.284045 0.000000 3.396139 4.501418 4.086242 3.276504 2.409914 5.704536 1.282860 2.991255 8.499045 6.361949 0.000000 4.004623 5.197546 4.421699 3.968003 2.989329 6.018062 1.923207 3.614604 8.761028 7.034750 0.964197 0.000000 3.552993 3.440675 2.592669 4.284114 4.711827 0.992135 5.584358 6.153952 3.257246 2.914808 6.669056 7.005006 0.000000 4.219866 4.242152 3.185210 4.713226 5.457283 1.662849 6.229064 6.414048 2.273988 3.622772 7.218601 7.513533 1.011266 0.000000 3.505007 4.646783 4.238623 2.978339 2.907229 5.822430 1.889118 2.137237 8.270513 6.419451 1.002132 1.604045 6.770001 7.219729 0.000000 3.514831 3.017976 2.944613 4.226439 4.752136 1.642222 5.704839 6.186409 3.684808 2.013478 6.845056 7.305573 1.038923 1.714234 6.921620 0.000000 5.496671 5.642460 4.434289 5.729070 6.772404 3.093373 7.421451 7.153159 0.963556 4.948803 8.281014 8.513598 2.562069 1.551915 8.165416 3.134724 0.000000 6.295696 6.460139 5.137570 6.598292 7.493881 3.761675 8.140042 8.000482 1.557761 5.753005 8.991439 9.153742 3.191321 2.241712 8.917910 3.840747 0.963958 0.000000 3.895709 4.970449 4.611821 2.827919 3.890487 6.017995 3.143179 0.966880 7.820892 6.484478 2.594024 3.103817 6.887008 7.166309 1.607599 6.985630 7.902921 8.710926 0.000000 4.718330 5.676670 5.511129 3.568437 4.723644 6.870664 3.967271 1.561807 8.474958 7.121246 3.316244 3.821871 7.704318 7.953449 2.327586 7.743111 8.631336 9.459481 0.962817 0.000000 3.728399 2.749359 3.711914 4.331208 4.954615 2.877045 5.947769 6.288196 4.675356 0.971676 7.108661 7.723309 2.499409 3.079540 7.146591 1.469455 4.313641 5.071095 7.141733 7.793525 0.000000 4.541277 3.417688 4.567696 5.206121 5.649847 3.680264 6.687705 7.161928 5.312163 1.572030 7.881376 8.511731 3.183130 3.751235 7.966532 2.164993 4.918169 5.586850 8.009784 8.640891 0.963706 0.000000 2.094826 2.365494 3.064130 3.012378 0.964755 4.341978 1.750514 4.294929 7.781094 4.187683 2.927926 3.557760 5.123320 5.962471 3.507988 5.020075 7.365811 8.087780 4.543536 5.287958 5.014263 5.581132 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:-.5812,.5387,-.0921;.0973,1.6603,.4026;.2904,-.2233,-.9144;-1.0939,-.2589,.9147;-1.7067,1.0413,-.9592;1.9085,-.2271,-.8815;-2.6833,.4777,-.978;-2.6979,-1.3726,1.568;4.1509,-2.7383,.6271;1.8345,1.9869,1.1046;-3.7953,-.1606,-.9369;-4.0344,-.6743,-1.7171;2.8687,-.0546,-.7007;3.3694,-.8989,-.4577;-3.8412,-.7483,-.1264;2.9286,.6855,.026;4.1986,-2.1748,-.153;4.8742,-2.5367,-.7378;-3.5652,-1.6021,1.2074;-4.1634,-1.7588,1.9454;2.7636,1.7043,1.072;3.3254,2.4814,1.1682;-1.8187,1.9994,-.9426; 1.2515975 0.3829340 0.3449823 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 -783.902174578863 -783.902174579 1 7.815401474434e+02 -3.155057531327e+03 9.355781145931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT807.800S Thu Jun 29 14:40:40 2023 -24.79159 -24.78844 -24.77845 -19.34061 -19.30937 -19.30435 -19.29653 -19.29157 -19.26831 -7.00950 -1.34610 -1.30422 -1.29910 -1.24464 -1.20963 -1.19214 -1.18379 -1.17800 -1.15428 -0.76031 -0.74918 -0.73758 -0.72914 -0.71471 -0.70841 -0.70652 -0.68553 -0.66787 -0.64979 -0.64021 -0.59954 -0.58670 -0.56743 -0.56142 -0.55466 -0.55062 -0.54114 -0.53692 -0.53069 -0.51918 -0.51148 -0.49714 -0.49637 -0.49165 -0.48987 -0.46245 -0.13431 -0.12157 -0.10655 -0.09113 -0.07357 -0.06525 -0.04778 -0.03272 -0.02896 -0.02464 -0.00705 -0.00362 0.00785 0.01002 0.01664 0.02602 0.03191 0.03694 0.03949 0.05099 0.05654 0.05838 0.06565 0.06682 0.07620 0.08172 0.08515 0.08802 0.09578 0.10350 0.10916 0.12648 0.13050 0.13541 0.14004 0.14396 0.15000 0.15172 0.16551 0.17445 0.17554 0.19112 0.19692 0.20246 0.20921 0.21608 0.22835 0.23454 0.25255 0.26252 0.27859 0.30916 0.32021 0.34253 0.34651 0.35130 0.36088 0.36911 0.37307 0.38282 0.38689 0.39167 0.40535 0.41059 0.41904 0.43134 0.43594 0.44622 0.47359 0.48658 0.51192 0.51719 0.52511 0.63905 0.74791 0.75648 0.78150 0.79185 0.80533 0.81663 0.82231 0.82964 0.84791 0.86756 0.87398 0.87876 0.88542 0.89485 0.90588 0.91299 0.92955 0.94663 0.96105 1.02127 1.05952 1.07383 1.09217 1.10915 1.12160 1.13715 1.15435 1.17188 1.18289 1.20553 1.21106 1.22220 1.23602 1.24116 1.24821 1.26725 1.27078 1.28099 1.28676 1.29990 1.30111 1.31196 1.32631 1.33281 1.33851 1.34917 1.36433 1.37801 1.40249 1.42164 1.44371 1.46614 1.48614 1.50696 1.52799 1.59830 1.61819 1.63146 1.65949 1.72404 1.74905 1.76388 1.81189 1.82952 1.84065 1.86410 1.86989 1.88564 1.89323 1.90395 1.92075 1.94208 1.94995 2.03571 2.05812 2.08031 2.10549 2.12489 2.15386 2.16776 2.18508 2.19447 2.25728 2.29665 2.32636 2.36282 2.38985 2.42975 2.45747 2.50044 2.51715 2.54623 2.58297 2.58964 2.61805 2.68592 2.88969 2.95927 2.97051 2.98504 2.99830 3.02160 3.03398 3.03733 3.08272 3.11356 3.13369 3.14277 3.15303 3.16747 3.18901 3.20063 3.31577 3.47757 3.51115 3.52611 3.55679 3.57527 3.62881 3.63861 3.65289 3.66967 3.67765 3.67992 3.68883 3.69469 3.70716 3.71236 3.72747 3.74115 3.74730 3.76370 3.78267 3.83861 3.88697 3.95894 4.10252 4.11531 4.23622 4.51726 4.53726 4.76728 4.79830 4.81823 4.84118 4.87799 4.89219 5.12870 5.14470 5.20336 5.21838 5.34841 5.46126 5.47839 5.50028 5.54163 5.58463 5.66235 5.77584 6.15826 6.19223 6.20739 6.26553 6.29129 6.34070 6.41916 6.47489 6.52439 14.40787 49.68064 49.71937 49.72169 49.74301 49.75374 49.77569 66.68477 66.69707 66.70440 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 1.031970 -0.468382 -0.390205 -0.378376 -0.802848 0.395969 0.603010 0.326581 0.324452 0.339169 -0.657083 0.316757 -0.614055 0.558006 0.456287 0.482362 -0.635896 0.329293 -0.611685 0.318700 -0.596370 0.326874 0.345470 1.00000 3.5011 -1.6226 0.2520 3.8670 17.2781 -32.3229 -49.0546 -6.7158 1.7933 -1.0926 38.6446 -10.9565 -27.6881 -6.7158 1.7933 -1.0926 93.4399 0.4714 7.5013 73.6012 -103.0825 3.8705 -31.5290 -14.9426 13.2142 25.6547 -1232.4176 -425.3141 -270.5593 -190.8882 -80.5129 -123.6615 3.7635 -24.7938 -13.2932 -83.8546 -283.4626 -102.4162 20.6273 30.2762 40.4234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021746 RMSD=1.824e-09 Dipole=-0.8178624,1.1410225,0.5863857 Quadrupole=13.5422152,1.8137554,-15.3559706,-16.4773086,-9.2113475,10.84326 PG=C01 [X(B1F3H13O6)] 0 0.1771969039 -0.7047010897 -0.302091075 0 -0.9601737502 -1.4540945185 0.0261540143 0 -0.206794379 0.613407018 -0.6647914123 0 1.0988267365 -0.658807922 0.728061049 0 0.805150638 -1.3482797487 -1.5114636402 0 -1.5695027558 1.3820405895 -0.2502597828 0 1.9284045579 -1.3568978215 -1.6119110655 0 3.0874574126 -0.7593595206 1.2526231951 0 -2.0322561882 3.9563101287 2.3515645286 0 -2.556012527 -1.127095465 1.0077647065 0 3.2095538226 -1.3911661257 -1.6685954346 0 3.6343929726 -0.8210072027 -2.3198306176 0 -2.4605835466 1.641301538 0.1005825775 0 -2.41923249 2.4771437074 0.6683124572 0 3.612552702 -1.2218324886 -0.7668263305 0 -2.8578587864 0.8213903499 0.5998604174 0 -2.4220686247 3.7968279814 1.4849316606 0 -2.8378684646 4.6160166371 1.1929461783 0 3.9188508842 -0.865643386 0.7706017497 0 4.5547683974 -1.2833547081 1.3606373649 0 -3.1926996534 -0.4420414771 1.2713650625 0 -4.0740098578 -0.8315010463 1.2898769122 0 0.3916939959 -2.1793424294 -1.7744095152 Gaussian 16 29-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:.1772,-.7047,-.3021;-.9602,-1.4541,.0262;-.2068,.6134,-.6648;1.0988,-.6588,.7281;.8052,-1.3483,-1.5115;-1.5695,1.382,-.2503;1.9284,-1.3569,-1.6119;3.0875,-.7594,1.2526;-2.0323,3.9563,2.3516;-2.556,-1.1271,1.0078;3.2096,-1.3912,-1.6686;3.6344,-.821,-2.3198;-2.4606,1.6413,.1006;-2.4192,2.4771,.6683;3.6126,-1.2218,-.7668;-2.8579,.8214,.5999;-2.4221,3.7968,1.4849;-2.8379,4.616,1.1929;3.9189,-.8656,.7706;4.5548,-1.2834,1.3606;-3.1927,-.442,1.2714;-4.074,-.8315,1.2899;.3917,-2.1793,-1.7744; 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/ CONF107 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 46 654.0564480646 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) -0.0193533532 0.000000 1.401052 0.000000 1.420003 2.306415 0.000000 1.383012 2.316169 2.294170 0.000000 1.507017 2.343466 2.364128 2.361586 0.000000 2.721789 2.913992 1.618520 3.498879 3.832005 0.000000 2.282042 3.322136 3.055849 2.578953 1.127769 4.646637 0.000000 3.299961 4.286047 4.051304 2.059109 3.632620 5.341491 3.147382 0.000000 5.800741 5.985764 4.858571 5.808507 7.149303 3.689240 7.721797 7.046750 0.000000 3.060159 1.901891 3.368326 3.695318 4.206287 2.975162 5.198606 5.660737 5.284045 0.000000 3.396139 4.501418 4.086242 3.276504 2.409914 5.704536 1.282860 2.991255 8.499045 6.361949 0.000000 4.004623 5.197546 4.421699 3.968003 2.989329 6.018062 1.923207 3.614604 8.761028 7.034750 0.964197 0.000000 3.552993 3.440675 2.592669 4.284114 4.711827 0.992135 5.584358 6.153952 3.257246 2.914808 6.669056 7.005006 0.000000 4.219866 4.242152 3.185210 4.713226 5.457283 1.662849 6.229064 6.414048 2.273988 3.622772 7.218601 7.513533 1.011266 0.000000 3.505007 4.646783 4.238623 2.978339 2.907229 5.822430 1.889118 2.137237 8.270513 6.419451 1.002132 1.604045 6.770001 7.219729 0.000000 3.514831 3.017976 2.944613 4.226439 4.752136 1.642222 5.704839 6.186409 3.684808 2.013478 6.845056 7.305573 1.038923 1.714234 6.921620 0.000000 5.496671 5.642460 4.434289 5.729070 6.772404 3.093373 7.421451 7.153159 0.963556 4.948803 8.281014 8.513598 2.562069 1.551915 8.165416 3.134724 0.000000 6.295696 6.460139 5.137570 6.598292 7.493881 3.761675 8.140042 8.000482 1.557761 5.753005 8.991439 9.153742 3.191321 2.241712 8.917910 3.840747 0.963958 0.000000 3.895709 4.970449 4.611821 2.827919 3.890487 6.017995 3.143179 0.966880 7.820892 6.484478 2.594024 3.103817 6.887008 7.166309 1.607599 6.985630 7.902921 8.710926 0.000000 4.718330 5.676670 5.511129 3.568437 4.723644 6.870664 3.967271 1.561807 8.474958 7.121246 3.316244 3.821871 7.704318 7.953449 2.327586 7.743111 8.631336 9.459481 0.962817 0.000000 3.728399 2.749359 3.711914 4.331208 4.954615 2.877045 5.947769 6.288196 4.675356 0.971676 7.108661 7.723309 2.499409 3.079540 7.146591 1.469455 4.313641 5.071095 7.141733 7.793525 0.000000 4.541277 3.417688 4.567696 5.206121 5.649847 3.680264 6.687705 7.161928 5.312163 1.572030 7.881376 8.511731 3.183130 3.751235 7.966532 2.164993 4.918169 5.586850 8.009784 8.640891 0.963706 0.000000 2.094826 2.365494 3.064130 3.012378 0.964755 4.341978 1.750514 4.294929 7.781094 4.187683 2.927926 3.557760 5.123320 5.962471 3.507988 5.020075 7.365811 8.087780 4.543536 5.287958 5.014263 5.581132 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:-.5812,.5387,-.0921;.0973,1.6603,.4026;.2904,-.2233,-.9144;-1.0939,-.2589,.9147;-1.7067,1.0413,-.9592;1.9085,-.2271,-.8815;-2.6833,.4777,-.978;-2.6979,-1.3726,1.568;4.1509,-2.7383,.6271;1.8345,1.9869,1.1046;-3.7953,-.1606,-.9369;-4.0344,-.6743,-1.7171;2.8687,-.0546,-.7007;3.3694,-.8989,-.4577;-3.8412,-.7483,-.1264;2.9286,.6855,.026;4.1986,-2.1748,-.153;4.8742,-2.5367,-.7378;-3.5652,-1.6021,1.2074;-4.1634,-1.7588,1.9454;2.7636,1.7043,1.072;3.3254,2.4814,1.1682;-1.8187,1.9994,-.9426; 1.2515975 0.3829340 0.3449823 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= 4.02D-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 -783.907502874805 -783.925960135949 -0.018457261144 -783.944581510514 -0.018621374566 -783.944762459589 -0.000180949075 -783.944774640908 -0.000012181319 -783.944775626482 -0.000000985573 -783.944775677034 -0.000000050552 -783.944775686448 -0.000000009414 -783.944775686514 -0.000000000065 -783.944775687 9 7.814143651413e+02 -3.155186884626e+03 9.357906490872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1192.100S Thu Jun 29 14:43:32 2023 -24.78994 -24.78569 -24.77604 -19.33965 -19.30724 -19.30374 -19.29575 -19.29097 -19.26757 -6.99836 -1.34178 -1.30079 -1.29519 -1.24288 -1.20715 -1.19071 -1.18192 -1.17602 -1.15243 -0.75807 -0.74688 -0.73479 -0.72598 -0.71314 -0.70640 -0.70455 -0.68307 -0.66471 -0.64644 -0.63680 -0.59874 -0.58526 -0.56663 -0.55969 -0.55317 -0.54986 -0.54060 -0.53624 -0.52942 -0.51827 -0.51045 -0.49725 -0.49638 -0.49174 -0.48984 -0.46263 -0.13423 -0.12171 -0.10655 -0.09124 -0.07400 -0.06626 -0.04879 -0.03363 -0.03009 -0.02571 -0.00880 -0.00512 0.00588 0.00840 0.01397 0.02520 0.02946 0.03539 0.03697 0.04931 0.05360 0.05451 0.06238 0.06407 0.07416 0.07851 0.08303 0.08442 0.09140 0.09790 0.10296 0.12113 0.12737 0.12982 0.13647 0.14067 0.14531 0.14783 0.16123 0.16790 0.17085 0.18204 0.19168 0.19562 0.20084 0.20517 0.21444 0.22688 0.24230 0.25047 0.26854 0.27304 0.28556 0.29347 0.29990 0.32510 0.33054 0.33638 0.33974 0.34959 0.35166 0.35761 0.36643 0.37726 0.37872 0.38621 0.38884 0.39484 0.40543 0.43532 0.44434 0.45054 0.46847 0.47166 0.47781 0.48181 0.50382 0.50919 0.52431 0.53403 0.55477 0.56040 0.57024 0.58487 0.59509 0.60236 0.61381 0.62953 0.65568 0.66111 0.66306 0.67223 0.68542 0.69653 0.71217 0.72221 0.73076 0.74043 0.74540 0.74853 0.75560 0.77822 0.78775 0.81761 0.82501 0.84245 0.84459 0.84924 0.85218 0.86211 0.87590 0.88434 0.89934 0.90168 0.91097 0.92072 0.93372 0.93917 0.95045 0.96400 0.96512 0.98293 0.99589 1.00407 1.01096 1.01939 1.02772 1.02848 1.04519 1.05543 1.05771 1.07222 1.07873 1.08159 1.09231 1.09536 1.10706 1.11277 1.12289 1.13330 1.14355 1.16269 1.16554 1.18524 1.19684 1.20722 1.21269 1.22416 1.22735 1.24234 1.24592 1.26415 1.27398 1.27598 1.28706 1.29451 1.30232 1.31717 1.32828 1.33783 1.35205 1.36372 1.37114 1.38050 1.39730 1.41822 1.42242 1.43188 1.44621 1.45760 1.46326 1.47346 1.49418 1.52191 1.52505 1.53862 1.54390 1.56419 1.58239 1.59741 1.61104 1.63731 1.65683 1.67872 1.68174 1.69775 1.72874 1.75882 1.79041 1.79660 1.83268 1.85601 1.92180 1.94521 1.97746 2.01953 2.04685 2.08695 2.10579 2.11520 2.15660 2.20160 2.22040 2.34541 2.35627 2.43938 2.48145 2.52209 2.53523 2.55600 2.58352 2.59180 2.61043 2.61552 2.63425 2.64516 2.65660 2.67007 2.72374 2.76368 2.77052 2.80953 2.84267 2.89159 2.90036 2.95764 2.97328 3.01207 3.02772 3.05840 3.08414 3.09045 3.11274 3.12227 3.12685 3.14011 3.16519 3.17107 3.17520 3.19261 3.21975 3.23704 3.24609 3.25954 3.27225 3.27962 3.28906 3.29506 3.30964 3.33966 3.34817 3.36573 3.37944 3.38437 3.41707 3.44885 3.54082 3.61270 3.62340 3.66508 3.66839 3.67439 3.77425 3.80866 3.82172 3.82900 3.83886 3.85023 3.85153 3.92483 3.93658 3.94005 3.95078 3.97212 4.00969 4.08204 4.09834 4.13706 4.17840 4.18669 4.19076 4.20224 4.23685 4.34208 4.41319 4.44899 4.46793 4.50035 4.50655 4.52364 4.53487 4.54204 4.55634 4.57096 4.58649 4.59427 4.62062 4.62449 4.63801 4.65733 4.69263 4.70254 4.72651 4.73601 4.77636 4.79289 4.81244 4.82063 4.83140 4.84042 4.87707 4.91095 4.93054 4.94460 4.96298 4.97203 4.97897 4.99420 4.99893 5.02921 5.04820 5.06871 5.06903 5.07014 5.08121 5.09003 5.10065 5.10785 5.12341 5.13561 5.14409 5.18330 5.19180 5.21758 5.25185 5.26272 5.28829 5.29680 5.30387 5.30581 5.32187 5.33863 5.38282 5.38662 5.39277 5.40675 5.42674 5.45691 5.46731 5.47203 5.53281 5.56666 5.57487 5.59513 5.61065 5.62670 5.64179 5.64947 5.65333 5.69407 5.69773 5.79229 5.98637 6.23939 6.32592 6.33934 6.37636 6.43967 6.44982 6.50774 6.51261 6.51889 6.52077 6.53532 6.54326 6.56080 6.58749 6.59354 6.62054 6.64485 6.68430 6.74365 6.75067 6.77033 6.79765 6.83545 6.84821 6.85468 6.86293 6.86777 6.89170 6.90351 6.91697 6.96490 6.97659 7.02581 7.04564 7.10302 7.20785 7.24207 7.28549 7.31849 7.34165 7.58162 7.89273 7.91438 14.16140 14.17431 14.20351 14.22069 14.22831 14.23367 14.24542 14.25516 14.26956 14.27838 14.29012 14.29881 14.30914 14.31476 14.31571 14.33389 14.37569 14.43318 14.52071 14.52572 14.53036 14.54610 14.61889 14.67114 14.75751 14.80319 14.84745 14.89796 14.92268 14.93846 15.86652 19.20146 19.21862 19.22318 19.22920 19.24006 19.25021 19.26258 19.31242 19.34870 19.37341 19.40602 19.44050 19.46685 19.49859 19.52785 49.79147 49.83856 49.84708 49.88718 49.89153 49.99319 66.84625 66.93068 66.95475 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 1.117474 -0.433576 -0.428438 -0.385034 -0.840162 0.404554 0.680910 0.344138 0.252462 0.364427 -0.678196 0.257131 -0.671431 0.558167 0.500134 0.575055 -0.494859 0.258382 -0.584202 0.264842 -0.594960 0.268660 0.264522 1.00000 3.4656 -1.6361 0.1578 3.8356 17.5767 -32.4453 -48.7191 -6.4724 1.9370 -1.0239 38.7726 -11.2494 -27.5233 -6.4724 1.9370 -1.0239 90.6838 0.2031 6.9191 71.0854 -101.1261 3.0451 -30.0644 -14.4971 12.9163 25.5034 -1223.5166 -427.8846 -270.3878 -182.9534 -78.0619 -118.9553 3.3777 -23.0961 -12.4602 -88.9869 -283.2240 -103.1584 20.4913 29.3625 39.4189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF107 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9447757 RMSD=8.459e-09 Dipole=-0.8056534,1.1514702,0.5498125 Quadrupole=13.6965686,1.5622336,-15.2588022,-16.4934265,-9.3450067,10.7161647 PG=C01 [X(B1F3H13O6)] 0 0.1771969039 -0.7047010897 -0.302091075 0 -0.9601737502 -1.4540945185 0.0261540143 0 -0.206794379 0.613407018 -0.6647914123 0 1.0988267365 -0.658807922 0.728061049 0 0.805150638 -1.3482797487 -1.5114636402 0 -1.5695027558 1.3820405895 -0.2502597828 0 1.9284045579 -1.3568978215 -1.6119110655 0 3.0874574126 -0.7593595206 1.2526231951 0 -2.0322561882 3.9563101287 2.3515645286 0 -2.556012527 -1.127095465 1.0077647065 0 3.2095538226 -1.3911661257 -1.6685954346 0 3.6343929726 -0.8210072027 -2.3198306176 0 -2.4605835466 1.641301538 0.1005825775 0 -2.41923249 2.4771437074 0.6683124572 0 3.612552702 -1.2218324886 -0.7668263305 0 -2.8578587864 0.8213903499 0.5998604174 0 -2.4220686247 3.7968279814 1.4849316606 0 -2.8378684646 4.6160166371 1.1929461783 0 3.9188508842 -0.865643386 0.7706017497 0 4.5547683974 -1.2833547081 1.3606373649 0 -3.1926996534 -0.4420414771 1.2713650625 0 -4.0740098578 -0.8315010463 1.2898769122 0 0.3916939959 -2.1793424294 -1.7744095152