Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF39 water 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 scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.1359;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.649,-.1879,-1.3335;-2.8035,1.0781,-.0232;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7718,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141999/Gau-20041.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141999/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF39 water 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 1.3986 1.4226 1.3948 1.461 1.7145 1.3674 0.9642 0.9849 1.0743 0.9649 0.9654 0.9654 0.9691 1.0376 1.0414 1.0396 1.4679 1.4739 1.4753 0.9652 0.9647 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.9978 109.5046 111.836 108.8317 106.4 111.1651 114.2588 123.2136 113.9898 111.8738 108.2607 109.8533 107.7377 106.3597 106.0159 107.9665 106.6898 104.5554 108.3722 109.006 104.6859 108.7272 105.4465 104.4694 108.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 4 1 9 20 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5539 178.6023 180.309 177.0148 190.0286 179.3525 179.5622 179.9472 179.8259 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 65.2373 -54.1364 -174.0062 97.542 -43.6067 -21.3721 -162.5209 -139.7166 79.1347 70.941 -40.5857 -21.2934 96.0069 121.6438 -121.0559 148.176 34.6353 -94.0115 152.4478 -28.8979 -140.879 84.1984 -27.7826 19.4444 -91.7097 -93.4421 155.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 654.4700743741 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 83 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00232 0.00292 0.00424 0.00674 0.00751 0.00966 0.01568 0.01943 0.02628 0.02845 0.03100 0.03294 0.03526 0.04150 0.04743 0.04960 0.05063 0.05769 0.05975 0.06067 0.06383 0.06855 0.07250 0.07752 0.08334 0.09659 0.09866 0.10919 0.11230 0.11401 0.12248 0.12812 0.13258 0.13984 0.14449 0.14841 0.15838 0.16410 0.17206 0.19405 0.22596 0.26466 0.33394 0.34273 0.37983 0.38224 0.40497 0.41602 0.43214 0.48644 0.50914 0.53642 0.54309 0.54495 0.54626 0.55027 0.55174 0.55893 0.62955 0.75065 0.82659 1.27011 -4.82627596e-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 2.68841 2.70834 2.67657 2.73542 3.56873 2.71693 1.82600 1.85118 1.99606 1.82744 1.84004 1.84104 1.83401 1.95536 1.96332 1.96348 2.83611 2.84859 2.82847 1.82749 1.83707 1.82745 1.88881 1.89137 1.95525 1.89967 1.87884 1.94836 2.07459 2.01568 1.96264 1.93228 1.89571 1.84460 1.89698 1.82545 1.82208 1.86825 1.76839 1.84301 1.94585 1.94439 1.84459 1.76282 1.74982 1.84420 1.93972 2.71082 3.03981 3.01276 2.97448 2.99465 3.46746 3.10893 3.10324 3.12124 3.12726 0.98796 -1.06407 3.10455 1.06231 -1.17841 -1.01222 3.03024 -3.09602 0.94644 0.96778 -0.90312 -1.45277 0.56902 0.81935 2.84115 1.95328 0.02697 -2.33010 2.02678 -0.66437 -2.60424 1.23255 -0.70732 0.56737 -1.35608 -1.32559 3.03413 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00048 -0.00020 0.00001 -0.00041 -0.00388 0.00060 0.00001 0.00012 -0.00033 -0.00002 -0.00005 0.00006 -0.00001 0.00027 -0.00053 0.00035 0.00165 -0.00130 -0.00121 -0.00003 -0.00006 -0.00002 -0.00028 -0.00010 -0.00010 -0.00004 0.00031 0.00020 0.00009 0.00042 -0.00005 0.00030 0.00046 -0.00031 -0.00013 -0.00014 -0.00033 -0.00086 -0.00056 -0.00012 0.00117 0.00093 0.00002 0.00142 0.00055 -0.00008 -0.00018 0.00243 -0.00062 -0.00108 -0.00009 -0.00043 -0.00054 -0.00032 0.00002 0.00018 -0.00044 0.00282 0.00312 0.00272 -0.00151 -0.00227 -0.00130 -0.00206 -0.00157 -0.00232 0.00010 0.00086 0.00083 0.00065 0.00159 0.00142 0.00188 0.00084 0.00216 0.00112 -0.00045 -0.00027 -0.00139 -0.00121 -0.00326 -0.00338 -0.00263 -0.00275 -0.00051 0.00012 -0.00003 0.00045 0.00510 -0.00084 -0.00000 -0.00014 0.00043 0.00001 0.00003 -0.00007 0.00001 -0.00031 0.00066 -0.00046 -0.00204 0.00151 0.00154 0.00002 0.00005 0.00001 0.00031 0.00012 0.00006 0.00005 -0.00032 -0.00021 -0.00006 -0.00024 0.00004 -0.00039 -0.00039 0.00029 0.00011 0.00017 0.00036 0.00083 0.00065 0.00012 -0.00104 -0.00083 -0.00002 -0.00149 -0.00059 0.00006 0.00042 -0.00275 0.00073 0.00101 -0.00009 0.00048 0.00083 0.00025 -0.00028 -0.00032 0.00048 -0.00284 -0.00319 -0.00278 0.00177 0.00250 0.00155 0.00228 0.00182 0.00255 -0.00005 -0.00076 -0.00083 -0.00063 -0.00150 -0.00130 -0.00215 -0.00106 -0.00237 -0.00128 0.00009 -0.00022 0.00105 0.00075 0.00320 0.00329 0.00253 0.00262 -0.00003 -0.00008 -0.00003 0.00004 0.00122 -0.00023 0.00001 -0.00003 0.00010 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00013 -0.00011 -0.00039 0.00021 0.00033 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00018 -0.00001 -0.00008 0.00007 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00009 0.00001 0.00013 0.00010 0.00000 -0.00007 -0.00004 -0.00002 0.00023 -0.00032 0.00011 -0.00008 -0.00018 0.00005 0.00029 -0.00007 -0.00026 -0.00014 0.00004 -0.00002 -0.00007 -0.00005 0.00027 0.00023 0.00025 0.00022 0.00025 0.00022 0.00005 0.00010 -0.00001 0.00003 0.00009 0.00012 -0.00027 -0.00022 -0.00022 -0.00017 -0.00037 -0.00049 -0.00034 -0.00046 -0.00005 -0.00009 -0.00009 -0.00013 2.68838 2.70826 2.67655 2.73546 3.56995 2.71669 1.82601 1.85115 1.99616 1.82743 1.84002 1.84103 1.83401 1.95531 1.96345 1.96337 2.83571 2.84880 2.82880 1.82748 1.83706 1.82744 1.88885 1.89139 1.95521 1.89968 1.87883 1.94835 2.07461 2.01585 1.96263 1.93219 1.89578 1.84457 1.89696 1.82548 1.82211 1.86822 1.76849 1.84302 1.94598 1.94450 1.84459 1.76275 1.74978 1.84418 1.93995 2.71050 3.03991 3.01268 2.97430 2.99470 3.46775 3.10885 3.10298 3.12110 3.12730 0.98794 -1.06414 3.10450 1.06258 -1.17818 -1.01196 3.03047 -3.09577 0.94666 0.96783 -0.90302 -1.45278 0.56905 0.81944 2.84127 1.95301 0.02675 -2.33032 2.02661 -0.66474 -2.60473 1.23221 -0.70778 0.56732 -1.35617 -1.32569 3.03400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001775 0.000560 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.389552e-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 1.4226 1.4332 1.4164 1.4475 1.8885 1.4377 0.9663 0.9796 1.0563 0.967 0.9737 0.9742 0.9705 1.0347 1.0389 1.039 1.5008 1.5074 1.4968 0.9671 0.9721 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.2211 108.3676 112.0275 108.843 107.6499 111.6331 118.8651 115.4898 112.4511 110.7114 108.6162 105.6876 108.6889 104.5906 104.3975 107.0428 101.3214 105.5967 111.4891 111.4056 105.6872 101.0023 100.2573 105.6646 111.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 4 1 9 20 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 155.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1681 172.6183 170.4251 171.5808 198.6707 178.1284 177.8023 178.8337 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 56.6062 -60.9666 177.8779 60.866 -67.518 -57.9958 173.6201 -177.389 54.2269 55.4495 -51.7452 -83.2377 32.6027 46.9453 162.7858 111.9145 1.5451 -133.5049 116.1257 -38.0656 -149.2119 70.6199 -40.5265 32.5081 -77.6979 -75.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194772258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.0437,-.9206,.0802;-.9883,-1.6045,-.5704;.146,.3898,-.4639;-.2484,-.8217,1.4405;1.3397,-1.5594,-.136;-1.2221,1.3816,-.1742;2.2303,-1.1439,-1.0867;5.4874,.5865,-1.1092;-1.2062,1.4836,2.9007;-3.2848,-.8132,-.2651;2.9614,-.8097,-1.7994;2.507,-.2902,-2.4797;-2.0657,1.7965,.1194;-1.9709,1.9609,1.1434;3.6491,-.1879,-1.3335;-2.8035,1.0781,-.0231;-1.8069,2.1711,2.5869;-2.647,1.9755,3.0202;4.6313,.6937,-.6774;4.7719,.3833,.2251;-3.796,.0045,-.2204;-4.1796,.0975,-1.1012;1.3214,-2.5202,-.0564; 0.000000 1.398572 0.000000 1.422553 2.296733 0.000000 1.394801 2.281251 2.291304 0.000000 1.461025 2.368681 2.309087 2.356186 0.000000 2.639556 3.021323 1.714489 2.900022 3.900551 0.000000 2.488538 3.292108 2.661609 3.554497 1.367353 4.373775 0.000000 5.772384 6.857524 5.383841 6.432998 4.770254 6.820868 3.688323 0.000000 3.911214 4.651054 3.787542 2.892092 4.996333 3.076571 5.883268 7.854241 0.000000 3.348067 2.448106 3.641034 3.482665 4.686147 3.013338 5.585746 8.923203 4.429172 0.000000 3.472519 4.212157 3.338958 4.560685 2.441083 4.994488 1.074310 2.967563 6.687239 6.431895 0.000000 3.608125 4.194025 3.178046 4.821061 2.909725 4.692182 1.657025 3.395524 6.773682 6.222795 0.969095 0.000000 3.440033 3.633634 2.685294 3.450108 4.787959 0.984859 5.343784 7.747452 2.927809 2.905972 5.978767 5.658533 0.000000 3.673193 4.076118 3.087620 3.286147 4.999029 1.622426 5.680098 7.911407 1.975018 3.377229 6.376851 6.184337 1.041413 0.000000 3.941346 4.908570 3.655278 4.825650 2.940774 5.247416 1.728523 2.007385 6.655525 7.043490 1.037564 1.621220 6.221474 6.506648 0.000000 3.480235 3.284900 3.060679 3.504333 4.912820 1.617342 5.604232 8.376202 3.356246 1.966498 6.320839 6.009023 1.039641 1.683251 6.704855 0.000000 4.389413 4.989362 4.036653 3.563756 5.588601 2.930660 6.386223 8.329464 0.965366 4.384477 7.131745 7.094946 2.509146 1.467930 7.120544 3.000012 0.000000 4.926507 5.334765 4.738588 4.009127 6.192811 3.547794 7.098235 9.227666 1.527078 4.356175 7.901872 7.870540 2.963871 1.994913 7.954545 3.176730 0.965236 0.000000 4.921987 6.072279 4.500585 5.531103 4.025409 5.915073 3.051074 0.964859 6.892253 8.068744 2.511454 2.954393 6.833729 6.964911 1.473899 7.473377 7.368097 8.263660 0.000000 4.906798 6.145191 4.676860 5.303952 3.960274 6.089615 3.242330 1.527630 6.641311 8.159735 2.966377 3.591481 6.982844 6.985507 2.004037 7.611196 7.214907 8.086207 0.964743 0.000000 3.960974 3.254890 3.968266 4.003369 5.369245 2.919513 6.195576 9.344005 4.316924 0.965356 6.987020 6.702159 2.514128 3.003068 7.530236 1.475318 4.065894 3.963142 8.467716 8.587767 0.000000 4.502027 3.655477 4.382051 4.770711 5.842945 3.354866 6.528972 9.679368 5.174660 1.526134 7.232157 6.838202 2.974087 3.659055 7.837261 2.004344 4.850910 4.781371 8.841137 9.053657 0.965174 0.000000 2.051781 2.537229 3.164699 2.754939 0.964209 4.659109 1.944670 5.302395 5.582443 4.916750 2.941661 3.500113 5.489729 5.688525 3.533917 5.473894 6.227492 6.739767 4.655102 4.518280 5.708639 6.180980 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:.1594,-.701,.5677;-.5148,-1.8978,.3046;.1696,.0937,-.6121;-.5067,-.003,1.575;1.5579,-.9317,.9218;-1.3806,.6229,-1.1185;2.585,-.8248,.0255;5.358,1.531,-.5782;-2.2255,2.3081,1.3129;-2.9105,-1.8015,-.1902;3.4108,-.7073,-.6515;3.0744,-.7835,-1.5571;-2.3325,.8518,-1.2248;-2.5528,1.5443,-.4788;3.8214,.2397,-.5454;-2.8616,-.0194,-1.02;-2.8307,2.5124,.5891;-3.7079,2.3273,.9468;4.4115,1.5822,-.3977;4.3531,1.846,.5284;-3.5526,-1.2798,-.6876;-3.6907,-1.7795,-1.5017;1.6914,-1.6634,1.5355; 1.1559484 0.4088266 0.3588182 -24.65598 -24.64423 -24.64151 -19.18616 -19.18537 -19.16005 -19.15937 -19.15890 -19.13548 -6.85807 -1.20740 -1.16458 -1.15690 -1.09216 -1.08880 -1.05060 -1.04704 -1.04329 -1.02094 -0.59642 -0.58805 -0.58447 -0.58336 -0.57308 -0.55854 -0.55818 -0.55807 -0.53493 -0.50760 -0.50482 -0.45620 -0.45222 -0.43194 -0.42836 -0.42278 -0.42029 -0.41034 -0.40253 -0.39500 -0.39351 -0.37357 -0.36819 -0.35722 -0.35605 -0.35291 -0.33440 -0.00961 0.00711 0.02061 0.02659 0.04755 0.06670 0.07832 0.08693 0.10511 0.11174 0.12241 0.12318 0.12911 0.13458 0.14417 0.14606 0.15619 0.16019 0.16350 0.16660 0.17435 0.18000 0.18282 0.18859 0.19228 0.19843 0.20367 0.21130 0.22356 0.22972 0.23831 0.24664 0.25264 0.25935 0.27090 0.27576 0.28153 0.28730 0.28874 0.29393 0.30231 0.31436 0.32569 0.33743 0.33898 0.34712 0.34987 0.36151 0.37199 0.37813 0.40923 0.42215 0.43481 0.46180 0.46537 0.46924 0.48157 0.49034 0.50513 0.50937 0.51266 0.52025 0.52397 0.54136 0.54494 0.56828 0.57731 0.59732 0.60357 0.61446 0.63328 0.64211 0.66904 0.74755 0.88195 0.90753 0.92304 0.93489 0.94091 0.95092 0.95754 0.96398 0.97366 0.98843 1.00124 1.00497 1.01016 1.02741 1.03550 1.05608 1.06444 1.07135 1.10526 1.16065 1.18012 1.18458 1.20733 1.22783 1.23867 1.25097 1.28103 1.29077 1.30876 1.31537 1.33243 1.36190 1.36796 1.38656 1.39518 1.40404 1.40736 1.42706 1.43231 1.44320 1.45346 1.46788 1.48287 1.48517 1.49293 1.50382 1.53471 1.54965 1.58362 1.59699 1.61584 1.62389 1.63841 1.65027 1.67212 1.68132 1.72745 1.74407 1.81593 1.83275 1.85675 1.87683 1.89990 1.94122 1.94985 1.97213 1.97392 1.99102 2.02219 2.02776 2.03386 2.05018 2.07636 2.12700 2.19428 2.21896 2.26291 2.28418 2.31036 2.32345 2.35640 2.38232 2.47258 2.52971 2.56189 2.57535 2.57951 2.60053 2.61590 2.65164 2.66124 2.73934 2.77012 2.78556 2.81386 2.84732 3.08875 3.09136 3.12424 3.13739 3.14891 3.15773 3.18246 3.18838 3.24752 3.26898 3.27723 3.28018 3.28513 3.29008 3.29775 3.30220 3.47247 3.49637 3.52112 3.62879 3.67835 3.69547 3.77032 3.79707 3.80327 3.81145 3.82717 3.83270 3.83547 3.85135 3.85279 3.86616 3.87114 3.88435 3.88877 3.90521 3.92193 3.96377 3.97922 4.10041 4.23162 4.26074 4.38226 4.64170 4.65638 4.93601 4.94524 4.95743 5.00363 5.06842 5.14402 5.26894 5.32172 5.35689 5.39707 5.53037 5.57703 5.58115 5.58401 5.68330 5.70104 5.78958 5.88473 6.28142 6.31205 6.38065 6.40008 6.41118 6.48076 6.55732 6.57098 6.63229 14.55492 49.83502 49.84400 49.87068 49.88164 49.89649 49.92157 66.82487 66.83418 66.84280 1-A. 4.4469 0.9595 -1.6693 4.8459 26.0953 -49.9793 -50.0032 6.6077 0.0169 10.3794 50.7244 -25.3502 -25.3742 6.6077 0.0169 10.3794 187.5491 -14.2138 -9.7055 -5.2907 67.5718 -13.4135 2.2764 -10.1016 14.5666 -24.9205 -696.0165 -714.6246 -289.2518 315.7289 -54.0600 66.4152 42.5990 -13.3715 30.5713 -316.1349 -309.7739 -118.3204 136.4041 28.1498 -5.0898 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1038;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; 0.000000 1.422644 0.000000 1.433190 2.313662 0.000000 1.416381 2.302163 2.317632 0.000000 1.447522 2.379902 2.325376 2.369207 0.000000 2.869426 3.143816 1.888489 3.198941 4.116633 0.000000 2.440011 2.918220 2.815090 3.678515 1.437736 4.595047 0.000000 4.392011 4.816194 3.386603 5.601869 4.323835 4.242187 3.482659 0.000000 2.967730 3.513236 3.171420 1.886177 4.166411 2.918887 5.362850 6.501007 0.000000 2.972629 1.867778 3.208190 3.486985 4.176832 2.876821 4.542991 5.435671 3.792389 0.000000 3.348909 3.624900 3.450203 4.664916 2.490533 5.099169 1.056268 3.042620 6.264529 5.029954 0.000000 3.744704 3.666954 4.027858 5.075938 2.980559 5.548099 1.646845 3.654303 6.699338 4.974269 0.970517 0.000000 3.504415 3.547405 2.775300 3.583443 4.864898 0.979600 5.429347 5.137450 2.844010 2.816278 5.958747 6.328728 0.000000 3.453921 3.660244 2.987985 3.117679 4.842678 1.597432 5.657809 5.811945 1.942748 3.159367 6.333477 6.737714 1.038945 0.000000 3.375135 3.634411 3.067771 4.746747 2.893900 4.514588 1.666558 2.066759 6.126452 4.751927 1.034729 1.629765 5.395824 5.899378 0.000000 3.475138 3.099217 3.029465 3.690102 4.864623 1.595418 5.351419 5.329805 3.189650 1.925814 5.847776 6.061653 1.039028 1.670855 5.332545 0.000000 3.728250 4.151834 3.655868 2.813068 5.003496 2.875137 6.107620 6.823409 0.973705 4.035865 6.945178 7.385629 2.534204 1.500802 6.691045 3.009239 0.000000 4.304628 4.493167 4.420331 3.318270 5.604115 3.572937 6.737111 7.623048 1.545855 4.164042 7.591867 7.945614 3.052668 2.061789 7.381012 3.294206 0.967067 0.000000 3.716807 3.954633 2.851733 5.010996 3.751678 3.765185 2.908679 0.967040 5.984981 4.562271 2.533451 3.023377 4.633543 5.316809 1.507409 4.675940 6.348719 7.082246 0.000000 3.008800 3.395482 1.950029 4.204089 3.304952 2.850171 2.837211 1.545505 5.052795 3.991994 2.823199 3.397897 3.759994 4.387903 1.943365 3.900205 5.393909 6.149548 0.972135 0.000000 3.748627 2.800639 3.733802 4.121508 5.034883 2.875767 5.394074 5.828273 4.007247 0.974237 5.830801 5.802285 2.529112 2.975618 5.435856 1.496764 4.015574 4.058768 5.012139 4.420118 0.000000 4.303940 3.291418 4.143201 4.893299 5.474818 3.297263 5.593515 5.661725 4.893975 1.546955 5.861996 5.755498 3.037842 3.696996 5.378094 2.054116 4.879623 4.970591 4.843991 4.400090 0.967043 0.000000 2.024185 2.675632 3.186577 2.574071 0.966276 4.870795 1.995851 5.225407 4.459797 4.538629 3.006723 3.300150 5.526572 5.398276 3.618712 5.442716 5.371771 5.859545 4.626207 4.233362 5.449921 5.942658 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:.2785,.9578,.1824;.0995,.2551,1.4064;.2524,.006,-.8887;-.804,1.8571,.0217;1.553,1.6422,.1306;-1.2574,-1.1125,-1.078;2.7128,.798,.2266;2.8179,-1.9637,-1.8926;-2.5508,1.4533,-.5642;-1.0893,-1.1324,1.7938;3.5199,.1167,.2139;3.7362,-.1245,1.1287;-2.1648,-1.3546,-.7995;-2.698,-.4639,-.8418;3.1685,-.7241,-.2764;-2.0688,-1.6046,.2044;-3.2887,.9145,-.9007;-4.0031,1.0215,-.2577;2.4404,-1.8186,-1.0141;1.5771,-1.3981,-1.1652;-1.7959,-1.7905,1.6643;-1.3871,-2.6499,1.836;1.6069,2.3702,.7636; 1.1259229 0.5718744 0.4931072 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.74956341e+00 3.77491327e-01 -6.56759424e-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 0.007057618 -0.003113218 -0.001885493 -0.007616919 -0.003706848 -0.003425901 0.000520878 0.007595951 -0.002969539 -0.002843954 0.001062460 0.008771675 0.001400731 -0.001571944 0.000567603 0.000615209 -0.000388692 0.000061222 -0.000277826 0.000673025 0.000815052 0.002641224 0.000302259 -0.001773843 0.002838910 -0.001635224 0.000695896 0.002941188 -0.003458631 0.000573974 0.000915473 0.000475082 -0.002123253 -0.000604464 0.000099549 -0.000892405 -0.000197931 0.000019040 0.000284140 -0.000173562 0.000216322 -0.002620871 -0.001645374 -0.001395619 -0.001300048 0.002055709 0.001480582 -0.000059983 -0.000043808 0.001211333 0.000871608 -0.002650329 0.000500702 0.001739200 0.000116423 0.001680785 0.000261792 -0.000223429 -0.000321786 0.003341232 -0.001818239 0.000155122 0.000517136 -0.002058489 0.000850851 -0.002061566 -0.000949037 -0.000731102 0.000612370 0.008771675 0.002456299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018211152147 -784.018216581538 -0.000005429392 -784.018216568649 0.000000012890 -784.018216655534 -0.000000086885 -784.018216656190 -0.000000000656 -784.018216656301 -0.000000000111 -784.018216656311 -0.000000000010 -784.018216656 7 7.814139823153e+02 -3.233306551613e+03 9.734510876910e+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) PT43698.800S Thu Jun 29 02:34:11 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 1.062629 -0.451314 -0.485476 -0.455257 -0.871610 0.383707 0.596542 0.349003 0.334888 0.346888 -0.623370 0.352466 -0.666886 0.558082 0.554559 0.531267 -0.608154 0.334216 -0.642151 0.344667 -0.624975 0.338820 0.341458 1.00000 -24.66319 -24.65533 -24.65377 -19.19614 -19.19612 -19.15422 -19.15317 -19.15292 -19.13987 -6.87075 -1.21206 -1.17111 -1.16551 -1.10002 -1.09764 -1.04207 -1.04111 -1.03707 -1.02561 -0.59890 -0.59647 -0.58551 -0.58395 -0.57926 -0.56042 -0.55739 -0.55586 -0.53891 -0.51223 -0.51019 -0.45346 -0.44952 -0.44003 -0.43586 -0.42655 -0.41734 -0.41608 -0.41078 -0.40255 -0.39939 -0.38408 -0.37671 -0.35295 -0.35199 -0.34953 -0.33955 -0.01102 0.01279 0.01853 0.02821 0.05860 0.07050 0.08275 0.09200 0.10633 0.11093 0.12391 0.13077 0.13649 0.14196 0.14897 0.15147 0.15901 0.16288 0.16792 0.16872 0.17693 0.18306 0.18989 0.19528 0.20276 0.21214 0.21502 0.21743 0.22327 0.22843 0.24132 0.25128 0.25680 0.26344 0.26884 0.27460 0.28268 0.28967 0.29830 0.30544 0.31184 0.31946 0.32578 0.32951 0.33802 0.35485 0.36511 0.37110 0.39713 0.40806 0.43490 0.45552 0.46707 0.47395 0.47927 0.48895 0.49061 0.49679 0.50446 0.51193 0.51850 0.53117 0.53841 0.54765 0.55261 0.56318 0.60292 0.61180 0.62735 0.64579 0.64630 0.66825 0.67065 0.76669 0.89063 0.91143 0.92377 0.93237 0.95145 0.95781 0.96815 0.97622 0.99525 1.00067 1.01561 1.02179 1.03405 1.04626 1.06455 1.07034 1.08446 1.08507 1.09876 1.15649 1.17137 1.19896 1.20407 1.23290 1.24600 1.24815 1.28144 1.28534 1.32014 1.34071 1.34691 1.35603 1.36277 1.37478 1.38809 1.40753 1.41480 1.41583 1.43239 1.43665 1.45286 1.45480 1.46766 1.49251 1.50192 1.51911 1.57328 1.57876 1.59477 1.60481 1.61082 1.62191 1.65205 1.65904 1.67700 1.70158 1.72249 1.74416 1.80182 1.81024 1.82458 1.85196 1.92580 1.93589 1.98437 1.99439 1.99706 2.00124 2.03049 2.04554 2.09769 2.14184 2.17196 2.19120 2.21665 2.22729 2.25848 2.27836 2.34553 2.34959 2.37156 2.40834 2.43290 2.57009 2.59044 2.62854 2.64050 2.64622 2.66750 2.69109 2.71659 2.74297 2.75944 2.77747 2.80952 2.87551 3.09018 3.11282 3.11523 3.12048 3.13656 3.15055 3.16408 3.20024 3.21682 3.25159 3.25396 3.27883 3.28417 3.29040 3.31411 3.31872 3.45317 3.48252 3.50330 3.64322 3.68526 3.68898 3.76647 3.77812 3.79536 3.80268 3.80945 3.82847 3.83002 3.83610 3.85158 3.85663 3.87845 3.88192 3.89260 3.90854 3.90930 3.94407 3.95609 4.08236 4.20515 4.22300 4.35919 4.64918 4.65737 4.94880 4.95194 4.95965 5.01050 5.10320 5.15700 5.25777 5.33085 5.34990 5.38306 5.52375 5.59672 5.60054 5.60950 5.63308 5.65429 5.72660 5.77236 6.29453 6.33046 6.38995 6.42332 6.46726 6.53354 6.58728 6.61939 6.63168 14.53208 49.83331 49.84441 49.87371 49.87883 49.89810 49.93908 66.81777 66.83393 66.84062 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 1.095740 -0.490461 -0.493169 -0.487257 -0.780455 0.371455 0.569789 0.345693 0.347189 0.352709 -0.590700 0.365967 -0.570011 0.517059 0.521443 0.512023 -0.645052 0.335983 -0.655199 0.352363 -0.654090 0.341837 0.337143 1.00000 1.65275602e+00 -1.66775464e+00 6.91556442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2009 -4.2390 1.7578 6.2214 -18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110 21.0504 -7.9073 -13.1431 -2.1608 0.3109 5.4110 29.3416 -13.5586 -6.3424 3.5669 1.6224 24.4009 41.1928 -21.1050 19.4869 16.8784 -1100.6812 -576.0878 -337.7580 -144.6985 22.6325 50.3871 -11.3045 -25.0849 23.0603 -340.4838 -289.6438 -120.7423 70.0686 -27.7427 -26.7613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0182167 1.784E-9 1.407E-5 6.4674378,-1.7270405,-4.7403973,-6.1981135,-11.4820281,1.5539526 C01 [X(B1F3H13O6)] 0.8010912 -0.0286952 -2.312723 0.000031037 0.000025038 0.000007923 0.000000116 -0.000009510 0.000008949 -0.000000288 -0.000029473 -0.000001122 0.000006065 0.000016412 0.000011863 0.000002912 0.000022734 -0.000003634 -0.000025178 0.000011825 -0.000016851 0.000011230 0.000018538 0.000034579 -0.000017100 0.000002979 -0.000013613 -0.000004351 0.000014516 -0.000000702 -0.000003200 -0.000012852 -0.000003071 -0.000003821 -0.000010706 0.000013595 0.000014676 0.000004634 0.000004701 -0.000000138 -0.000007375 -0.000028748 -0.000018360 -0.000004057 -0.000000134 -0.000001418 -0.000015732 -0.000002883 -0.000001602 0.000002720 0.000016028 0.000002179 0.000017865 -0.000025856 0.000005508 0.000004549 0.000002464 -0.000004323 -0.000005448 -0.000003882 0.000000030 0.000004319 -0.000015200 -0.000000557 -0.000025152 -0.000002428 -0.000008069 -0.000036027 -0.000000668 0.000014652 0.000010204 0.000018692 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1039;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF39 water 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1038;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; Optimization basicity/ CONF39 water 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/water/CONF39/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 1.4226 1.4332 1.4164 1.4475 1.8885 1.4377 0.9663 0.9796 1.0563 0.967 0.9737 0.9742 0.9705 1.0347 1.0389 1.039 1.5008 1.5074 1.4968 0.9671 0.9721 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.2211 108.3676 112.0275 108.843 107.6499 111.6331 118.8651 115.4898 112.4511 110.7114 108.6162 105.6876 108.6889 104.5906 104.3975 107.0428 101.3214 105.5967 111.4891 111.4056 105.6872 101.0023 100.2573 105.6646 111.1376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 4 1 9 20 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 155.3188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1681 172.6183 170.4251 171.5808 198.6707 178.1284 177.8023 178.8337 179.1786 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 56.6062 -60.9666 177.8779 60.866 -67.518 -57.9958 173.6201 -177.389 54.2269 55.4495 -51.7452 -83.2377 32.6027 46.9453 162.7858 111.9145 1.5451 -133.5049 116.1257 -38.0656 -149.2119 70.6199 -40.5265 32.5081 -77.6979 -75.951 173.843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00139 0.00208 0.00279 0.00370 0.00575 0.00730 0.00754 0.01011 0.01157 0.01264 0.02143 0.02250 0.02346 0.02598 0.02661 0.02739 0.02816 0.02923 0.03409 0.03592 0.03857 0.04037 0.04375 0.04534 0.04668 0.05068 0.05247 0.05705 0.05904 0.06666 0.07041 0.07606 0.08065 0.08426 0.08669 0.08972 0.09113 0.09545 0.10054 0.13632 0.16420 0.19195 0.24122 0.25843 0.28258 0.31045 0.32974 0.34335 0.34634 0.38339 0.44658 0.46375 0.48384 0.49741 0.50936 0.51616 0.52091 0.52131 0.52300 0.52619 0.78666 0.85239 Angle between quadratic step and forces= 67.30 degrees. 1 2 3 0.00132383 0.00000277 0.00000000 0.00000063 0.00000007 0.00000007 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 2.68841 2.70834 2.67657 2.73542 3.56873 2.71693 1.82600 1.85118 1.99606 1.82744 1.84004 1.84104 1.83401 1.95536 1.96332 1.96348 2.83611 2.84859 2.82847 1.82749 1.83707 1.82745 1.88881 1.89137 1.95525 1.89967 1.87884 1.94836 2.07459 2.01568 1.96264 1.93228 1.89571 1.84460 1.89698 1.82545 1.82208 1.86825 1.76839 1.84301 1.94585 1.94439 1.84459 1.76282 1.74982 1.84420 1.93972 2.71082 3.03981 3.01276 2.97448 2.99465 3.46746 3.10893 3.10324 3.12124 3.12726 0.98796 -1.06407 3.10455 1.06231 -1.17841 -1.01222 3.03024 -3.09602 0.94644 0.96778 -0.90312 -1.45277 0.56902 0.81935 2.84115 1.95328 0.02697 -2.33010 2.02678 -0.66437 -2.60424 1.23255 -0.70732 0.56737 -1.35608 -1.32559 3.03413 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00041 0.00009 0.00006 0.00489 -0.00121 0.00001 -0.00015 0.00040 -0.00002 0.00002 0.00002 -0.00001 -0.00026 0.00032 -0.00018 -0.00125 0.00084 0.00052 -0.00000 -0.00001 -0.00002 0.00010 -0.00008 -0.00009 0.00008 0.00012 -0.00012 0.00077 0.00049 0.00007 -0.00004 0.00021 -0.00006 -0.00017 0.00021 0.00006 -0.00034 0.00040 0.00001 0.00029 0.00034 -0.00004 -0.00008 0.00012 -0.00004 0.00032 -0.00154 0.00033 0.00021 -0.00035 -0.00010 0.00159 0.00008 0.00033 0.00012 -0.00041 0.00104 0.00104 0.00106 0.00122 0.00077 0.00107 0.00062 0.00096 0.00051 -0.00079 -0.00034 -0.00055 -0.00065 -0.00009 -0.00018 0.00008 0.00010 0.00014 0.00016 -0.00125 -0.00155 -0.00118 -0.00148 0.00101 0.00088 0.00091 0.00077 0.00012 -0.00041 0.00009 0.00006 0.00489 -0.00121 0.00001 -0.00015 0.00040 -0.00002 0.00002 0.00002 -0.00001 -0.00026 0.00032 -0.00018 -0.00125 0.00084 0.00052 -0.00000 -0.00001 -0.00002 0.00010 -0.00008 -0.00009 0.00008 0.00012 -0.00012 0.00077 0.00049 0.00007 -0.00004 0.00021 -0.00006 -0.00017 0.00021 0.00006 -0.00034 0.00040 0.00001 0.00029 0.00034 -0.00004 -0.00008 0.00012 -0.00004 0.00032 -0.00154 0.00033 0.00021 -0.00035 -0.00010 0.00159 0.00008 0.00033 0.00012 -0.00041 0.00104 0.00104 0.00106 0.00122 0.00077 0.00107 0.00062 0.00096 0.00051 -0.00079 -0.00034 -0.00055 -0.00065 -0.00009 -0.00018 0.00008 0.00010 0.00014 0.00016 -0.00125 -0.00155 -0.00118 -0.00148 0.00101 0.00088 0.00091 0.00077 2.68853 2.70793 2.67666 2.73548 3.57361 2.71572 1.82600 1.85103 1.99646 1.82742 1.84005 1.84106 1.83400 1.95510 1.96364 1.96330 2.83485 2.84943 2.82899 1.82749 1.83706 1.82743 1.88892 1.89129 1.95516 1.89975 1.87897 1.94825 2.07535 2.01617 1.96271 1.93224 1.89592 1.84454 1.89681 1.82566 1.82214 1.86791 1.76879 1.84302 1.94614 1.94474 1.84455 1.76275 1.74994 1.84415 1.94004 2.70929 3.04013 3.01297 2.97413 2.99455 3.46905 3.10901 3.10357 3.12136 3.12685 0.98901 -1.06303 3.10561 1.06354 -1.17764 -1.01114 3.03086 -3.09506 0.94695 0.96699 -0.90346 -1.45333 0.56838 0.81926 2.84097 1.95336 0.02707 -2.32996 2.02694 -0.66562 -2.60579 1.23137 -0.70880 0.56839 -1.35521 -1.32468 3.03491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.005211 0.001323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.580246e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 694.4349133836 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) -0.0223528831 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422644 0.000000 1.433190 2.313662 0.000000 1.416381 2.302163 2.317632 0.000000 1.447522 2.379902 2.325376 2.369207 0.000000 2.869426 3.143816 1.888489 3.198941 4.116633 0.000000 2.440011 2.918220 2.815090 3.678515 1.437736 4.595047 0.000000 4.392011 4.816194 3.386603 5.601869 4.323835 4.242187 3.482659 0.000000 2.967730 3.513236 3.171420 1.886177 4.166411 2.918887 5.362850 6.501007 0.000000 2.972629 1.867778 3.208190 3.486985 4.176832 2.876821 4.542991 5.435671 3.792389 0.000000 3.348909 3.624900 3.450203 4.664916 2.490533 5.099169 1.056268 3.042620 6.264529 5.029954 0.000000 3.744704 3.666954 4.027858 5.075938 2.980559 5.548099 1.646845 3.654303 6.699338 4.974269 0.970517 0.000000 3.504415 3.547405 2.775300 3.583443 4.864898 0.979600 5.429347 5.137450 2.844010 2.816278 5.958747 6.328728 0.000000 3.453921 3.660244 2.987985 3.117679 4.842678 1.597432 5.657809 5.811945 1.942748 3.159367 6.333477 6.737714 1.038945 0.000000 3.375135 3.634411 3.067771 4.746747 2.893900 4.514588 1.666558 2.066759 6.126452 4.751927 1.034729 1.629765 5.395824 5.899378 0.000000 3.475138 3.099217 3.029465 3.690102 4.864623 1.595418 5.351419 5.329805 3.189650 1.925814 5.847776 6.061653 1.039028 1.670855 5.332545 0.000000 3.728250 4.151834 3.655868 2.813068 5.003496 2.875137 6.107620 6.823409 0.973705 4.035865 6.945178 7.385629 2.534204 1.500802 6.691045 3.009239 0.000000 4.304628 4.493167 4.420331 3.318270 5.604115 3.572937 6.737111 7.623048 1.545855 4.164042 7.591867 7.945614 3.052668 2.061789 7.381012 3.294206 0.967067 0.000000 3.716807 3.954633 2.851733 5.010996 3.751678 3.765185 2.908679 0.967040 5.984981 4.562271 2.533451 3.023377 4.633543 5.316809 1.507409 4.675940 6.348719 7.082246 0.000000 3.008800 3.395482 1.950029 4.204089 3.304952 2.850171 2.837211 1.545505 5.052795 3.991994 2.823199 3.397897 3.759994 4.387903 1.943365 3.900205 5.393909 6.149548 0.972135 0.000000 3.748627 2.800639 3.733802 4.121508 5.034883 2.875767 5.394074 5.828273 4.007247 0.974237 5.830801 5.802285 2.529112 2.975618 5.435856 1.496764 4.015574 4.058768 5.012139 4.420118 0.000000 4.303940 3.291418 4.143201 4.893299 5.474818 3.297263 5.593515 5.661725 4.893975 1.546955 5.861996 5.755498 3.037842 3.696996 5.378094 2.054116 4.879623 4.970591 4.843991 4.400090 0.967043 0.000000 2.024185 2.675632 3.186577 2.574071 0.966276 4.870795 1.995851 5.225407 4.459797 4.538629 3.006723 3.300150 5.526572 5.398276 3.618712 5.442716 5.371771 5.859545 4.626207 4.233362 5.449921 5.942658 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:.2785,.9578,.1824;.0995,.2551,1.4064;.2524,.006,-.8887;-.804,1.8571,.0217;1.553,1.6422,.1306;-1.2574,-1.1125,-1.078;2.7128,.798,.2266;2.8179,-1.9637,-1.8926;-2.5508,1.4533,-.5642;-1.0893,-1.1324,1.7938;3.5199,.1167,.2139;3.7362,-.1245,1.1287;-2.1648,-1.3546,-.7995;-2.698,-.4639,-.8418;3.1685,-.7241,-.2764;-2.0688,-1.6046,.2044;-3.2887,.9145,-.9007;-4.0031,1.0215,-.2577;2.4404,-1.8186,-1.0141;1.5771,-1.3981,-1.1652;-1.7959,-1.7905,1.6643;-1.3871,-2.6499,1.836;1.6069,2.3702,.7636; 1.1259229 0.5718744 0.4931072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018216656302 -784.018216656 1 7.814139790312e+02 -3.233306553476e+03 9.734510928381e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.86D+01 9.37D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.72D+00 1.51D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.61D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.68D-05 6.13D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.14D-08 2.34D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.58D-11 7.47D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.51D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.763 -2.389 80.668 1.847 0.978 75.670 75.741 -2.285 76.553 1.292 1.392 72.888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4306.800S Thu Jun 29 02:45:09 2023 -24.66319 -24.65533 -24.65377 -19.19614 -19.19612 -19.15422 -19.15317 -19.15292 -19.13987 -6.87075 -1.21206 -1.17111 -1.16551 -1.10002 -1.09764 -1.04207 -1.04111 -1.03707 -1.02561 -0.59890 -0.59647 -0.58551 -0.58395 -0.57926 -0.56042 -0.55739 -0.55586 -0.53891 -0.51223 -0.51019 -0.45346 -0.44952 -0.44003 -0.43586 -0.42655 -0.41734 -0.41608 -0.41078 -0.40255 -0.39939 -0.38408 -0.37671 -0.35295 -0.35199 -0.34953 -0.33955 -0.01102 0.01279 0.01853 0.02821 0.05860 0.07050 0.08275 0.09200 0.10633 0.11093 0.12391 0.13077 0.13649 0.14196 0.14897 0.15147 0.15901 0.16288 0.16792 0.16872 0.17693 0.18306 0.18989 0.19528 0.20276 0.21214 0.21502 0.21743 0.22327 0.22843 0.24132 0.25128 0.25680 0.26344 0.26884 0.27460 0.28268 0.28967 0.29830 0.30544 0.31184 0.31946 0.32578 0.32951 0.33802 0.35485 0.36511 0.37110 0.39713 0.40806 0.43490 0.45552 0.46707 0.47395 0.47927 0.48895 0.49061 0.49679 0.50446 0.51193 0.51850 0.53117 0.53841 0.54765 0.55261 0.56318 0.60292 0.61180 0.62735 0.64579 0.64630 0.66825 0.67065 0.76669 0.89063 0.91143 0.92377 0.93237 0.95145 0.95781 0.96815 0.97622 0.99525 1.00067 1.01561 1.02179 1.03405 1.04626 1.06455 1.07034 1.08446 1.08507 1.09876 1.15649 1.17137 1.19896 1.20407 1.23290 1.24600 1.24815 1.28144 1.28534 1.32014 1.34071 1.34691 1.35603 1.36277 1.37478 1.38809 1.40753 1.41480 1.41583 1.43239 1.43665 1.45286 1.45480 1.46766 1.49251 1.50192 1.51911 1.57328 1.57876 1.59477 1.60481 1.61082 1.62191 1.65205 1.65904 1.67700 1.70158 1.72249 1.74416 1.80182 1.81024 1.82458 1.85196 1.92580 1.93589 1.98437 1.99439 1.99706 2.00124 2.03049 2.04554 2.09769 2.14184 2.17196 2.19120 2.21665 2.22729 2.25848 2.27836 2.34553 2.34959 2.37156 2.40834 2.43290 2.57009 2.59044 2.62854 2.64050 2.64622 2.66750 2.69109 2.71659 2.74297 2.75944 2.77747 2.80952 2.87551 3.09018 3.11282 3.11523 3.12048 3.13656 3.15055 3.16408 3.20024 3.21682 3.25159 3.25396 3.27883 3.28417 3.29040 3.31411 3.31872 3.45317 3.48252 3.50330 3.64322 3.68526 3.68898 3.76647 3.77812 3.79536 3.80268 3.80945 3.82847 3.83002 3.83610 3.85158 3.85663 3.87845 3.88192 3.89260 3.90854 3.90930 3.94407 3.95609 4.08236 4.20515 4.22300 4.35919 4.64918 4.65737 4.94880 4.95194 4.95965 5.01050 5.10320 5.15700 5.25777 5.33085 5.34990 5.38306 5.52375 5.59672 5.60054 5.60950 5.63308 5.65429 5.72660 5.77236 6.29453 6.33046 6.38995 6.42332 6.46726 6.53354 6.58728 6.61939 6.63168 14.53208 49.83331 49.84441 49.87371 49.87883 49.89810 49.93908 66.81777 66.83393 66.84062 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 1.095740 -0.490461 -0.493169 -0.487257 -0.780455 0.371455 0.569789 0.345693 0.347189 0.352709 -0.590700 0.365967 -0.570011 0.517059 0.521443 0.512023 -0.645052 0.335983 -0.655199 0.352363 -0.654090 0.341837 0.337143 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 1.095740 -0.490461 -0.493169 -0.487257 -0.443312 0.866500 0.830527 0.038120 0.042857 0.040455 1.00000 1.65275586e+00 -1.66775469e+00 6.91556366e-01 7.97631964e+01 -2.38877141e+00 8.06675157e+01 1.84651908e+00 9.78006124e-01 7.56697932e+01 -27.3576 -3.9327 -0.0003 0.0003 0.0011 21.7844 32.8429 41.7299 50.5498 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 -784.0182167 9.507E-10 1.408E-5 0.1729369 0.1909993 -783.8272173 -783.8262731 -783.8918596 6.4674371,-1.72704,-4.7403971,-6.1981135,-11.4820287,1.5539528 C01 [X(B1F3H13O6)] 0.8010911 -0.028695 -2.312723 2.435351 -0.1482464 -0.0553005 -0.1255178 2.2925296 0.0290397 0.0306913 0.0162669 2.290037 -1.0489171 0.0276144 -0.3967378 0.0110331 -0.6757003 -0.0520517 -0.4331789 -0.0352647 -1.0034918 -0.790276 -0.1376033 0.0991633 -0.1398121 -1.319804 0.1371444 0.0893587 0.1440896 -0.6617322 -0.8934868 0.1092772 0.410506 0.0975888 -0.6730382 -0.0492179 0.3910525 -0.0602144 -1.179245 -1.3560296 0.3753154 0.2644648 0.3757467 -1.0173624 -0.0053779 0.2646733 0.0292322 -1.2153674 0.6652618 -0.1670533 -0.010539 -0.1013652 0.5737676 -0.0085901 -0.0195445 -0.012813 0.3757138 0.8873558 0.0497562 -0.6776985 0.0788568 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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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1039;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; 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 scrf=(smd,Solvent=Water) 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1038;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF39 water 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 46 694.4349133836 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) -0.0223528831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422644 0.000000 1.433190 2.313662 0.000000 1.416381 2.302163 2.317632 0.000000 1.447522 2.379902 2.325376 2.369207 0.000000 2.869426 3.143816 1.888489 3.198941 4.116633 0.000000 2.440011 2.918220 2.815090 3.678515 1.437736 4.595047 0.000000 4.392011 4.816194 3.386603 5.601869 4.323835 4.242187 3.482659 0.000000 2.967730 3.513236 3.171420 1.886177 4.166411 2.918887 5.362850 6.501007 0.000000 2.972629 1.867778 3.208190 3.486985 4.176832 2.876821 4.542991 5.435671 3.792389 0.000000 3.348909 3.624900 3.450203 4.664916 2.490533 5.099169 1.056268 3.042620 6.264529 5.029954 0.000000 3.744704 3.666954 4.027858 5.075938 2.980559 5.548099 1.646845 3.654303 6.699338 4.974269 0.970517 0.000000 3.504415 3.547405 2.775300 3.583443 4.864898 0.979600 5.429347 5.137450 2.844010 2.816278 5.958747 6.328728 0.000000 3.453921 3.660244 2.987985 3.117679 4.842678 1.597432 5.657809 5.811945 1.942748 3.159367 6.333477 6.737714 1.038945 0.000000 3.375135 3.634411 3.067771 4.746747 2.893900 4.514588 1.666558 2.066759 6.126452 4.751927 1.034729 1.629765 5.395824 5.899378 0.000000 3.475138 3.099217 3.029465 3.690102 4.864623 1.595418 5.351419 5.329805 3.189650 1.925814 5.847776 6.061653 1.039028 1.670855 5.332545 0.000000 3.728250 4.151834 3.655868 2.813068 5.003496 2.875137 6.107620 6.823409 0.973705 4.035865 6.945178 7.385629 2.534204 1.500802 6.691045 3.009239 0.000000 4.304628 4.493167 4.420331 3.318270 5.604115 3.572937 6.737111 7.623048 1.545855 4.164042 7.591867 7.945614 3.052668 2.061789 7.381012 3.294206 0.967067 0.000000 3.716807 3.954633 2.851733 5.010996 3.751678 3.765185 2.908679 0.967040 5.984981 4.562271 2.533451 3.023377 4.633543 5.316809 1.507409 4.675940 6.348719 7.082246 0.000000 3.008800 3.395482 1.950029 4.204089 3.304952 2.850171 2.837211 1.545505 5.052795 3.991994 2.823199 3.397897 3.759994 4.387903 1.943365 3.900205 5.393909 6.149548 0.972135 0.000000 3.748627 2.800639 3.733802 4.121508 5.034883 2.875767 5.394074 5.828273 4.007247 0.974237 5.830801 5.802285 2.529112 2.975618 5.435856 1.496764 4.015574 4.058768 5.012139 4.420118 0.000000 4.303940 3.291418 4.143201 4.893299 5.474818 3.297263 5.593515 5.661725 4.893975 1.546955 5.861996 5.755498 3.037842 3.696996 5.378094 2.054116 4.879623 4.970591 4.843991 4.400090 0.967043 0.000000 2.024185 2.675632 3.186577 2.574071 0.966276 4.870795 1.995851 5.225407 4.459797 4.538629 3.006723 3.300150 5.526572 5.398276 3.618712 5.442716 5.371771 5.859545 4.626207 4.233362 5.449921 5.942658 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:.2785,.9578,.1824;.0995,.2551,1.4064;.2524,.006,-.8887;-.804,1.8571,.0217;1.553,1.6422,.1306;-1.2574,-1.1125,-1.078;2.7128,.798,.2266;2.8179,-1.9637,-1.8926;-2.5508,1.4533,-.5642;-1.0893,-1.1324,1.7938;3.5199,.1167,.2139;3.7362,-.1245,1.1287;-2.1648,-1.3546,-.7995;-2.698,-.4639,-.8418;3.1685,-.7241,-.2764;-2.0688,-1.6046,.2044;-3.2887,.9145,-.9007;-4.0031,1.0215,-.2577;2.4404,-1.8186,-1.0141;1.5771,-1.3981,-1.1652;-1.7959,-1.7905,1.6643;-1.3871,-2.6499,1.836;1.6069,2.3702,.7636; 1.1259229 0.5718744 0.4931072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018216656313 -784.018216656 1 7.814139836857e+02 -3.233306555211e+03 9.734510899189e+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. PT114.500S Thu Jun 29 02:45:39 2023 -24.66319 -24.65533 -24.65377 -19.19614 -19.19612 -19.15422 -19.15317 -19.15292 -19.13987 -6.87075 -1.21206 -1.17111 -1.16551 -1.10002 -1.09764 -1.04207 -1.04111 -1.03707 -1.02561 -0.59890 -0.59647 -0.58551 -0.58395 -0.57926 -0.56042 -0.55739 -0.55586 -0.53891 -0.51223 -0.51019 -0.45346 -0.44952 -0.44003 -0.43586 -0.42655 -0.41734 -0.41608 -0.41078 -0.40255 -0.39939 -0.38408 -0.37671 -0.35295 -0.35199 -0.34953 -0.33955 -0.01102 0.01279 0.01853 0.02821 0.05860 0.07050 0.08275 0.09200 0.10633 0.11093 0.12391 0.13077 0.13649 0.14196 0.14897 0.15147 0.15901 0.16288 0.16792 0.16872 0.17693 0.18306 0.18989 0.19528 0.20276 0.21214 0.21502 0.21743 0.22327 0.22843 0.24132 0.25128 0.25680 0.26344 0.26884 0.27460 0.28268 0.28967 0.29830 0.30544 0.31184 0.31946 0.32578 0.32951 0.33802 0.35485 0.36511 0.37110 0.39713 0.40806 0.43490 0.45552 0.46707 0.47395 0.47927 0.48895 0.49061 0.49679 0.50446 0.51193 0.51850 0.53117 0.53841 0.54765 0.55261 0.56318 0.60292 0.61180 0.62735 0.64579 0.64630 0.66825 0.67065 0.76669 0.89063 0.91143 0.92377 0.93237 0.95145 0.95781 0.96815 0.97622 0.99525 1.00067 1.01561 1.02179 1.03405 1.04626 1.06455 1.07034 1.08446 1.08507 1.09876 1.15649 1.17137 1.19896 1.20407 1.23290 1.24600 1.24815 1.28144 1.28534 1.32014 1.34071 1.34691 1.35603 1.36277 1.37478 1.38809 1.40753 1.41480 1.41583 1.43239 1.43665 1.45286 1.45480 1.46766 1.49251 1.50192 1.51911 1.57328 1.57876 1.59477 1.60481 1.61082 1.62191 1.65205 1.65904 1.67700 1.70158 1.72249 1.74416 1.80182 1.81024 1.82458 1.85196 1.92580 1.93589 1.98437 1.99439 1.99706 2.00124 2.03049 2.04554 2.09769 2.14184 2.17196 2.19120 2.21665 2.22729 2.25848 2.27836 2.34553 2.34959 2.37156 2.40834 2.43290 2.57009 2.59044 2.62854 2.64050 2.64622 2.66750 2.69109 2.71659 2.74297 2.75944 2.77747 2.80952 2.87551 3.09018 3.11282 3.11523 3.12048 3.13656 3.15055 3.16408 3.20024 3.21682 3.25159 3.25396 3.27883 3.28417 3.29040 3.31411 3.31872 3.45317 3.48252 3.50330 3.64322 3.68526 3.68898 3.76647 3.77812 3.79536 3.80268 3.80945 3.82847 3.83002 3.83610 3.85158 3.85663 3.87845 3.88192 3.89260 3.90854 3.90930 3.94407 3.95609 4.08236 4.20515 4.22300 4.35919 4.64918 4.65737 4.94880 4.95194 4.95965 5.01050 5.10320 5.15700 5.25777 5.33085 5.34990 5.38306 5.52375 5.59672 5.60054 5.60950 5.63308 5.65429 5.72660 5.77236 6.29453 6.33046 6.38995 6.42332 6.46726 6.53354 6.58728 6.61939 6.63168 14.53208 49.83331 49.84441 49.87371 49.87883 49.89810 49.93908 66.81777 66.83393 66.84062 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 1.095740 -0.490461 -0.493169 -0.487257 -0.780455 0.371455 0.569789 0.345693 0.347189 0.352709 -0.590700 0.365967 -0.570011 0.517059 0.521443 0.512024 -0.645052 0.335983 -0.655199 0.352363 -0.654090 0.341837 0.337143 1.00000 4.2009 -4.2390 1.7578 6.2214 -18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110 21.0504 -7.9073 -13.1431 -2.1608 0.3109 5.4110 29.3416 -13.5586 -6.3424 3.5669 1.6224 24.4008 41.1928 -21.1050 19.4869 16.8784 -1100.6812 -576.0878 -337.7580 -144.6985 22.6325 50.3871 -11.3045 -25.0849 23.0603 -340.4838 -289.6438 -120.7423 70.0686 -27.7427 -26.7613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182167 RMSD=1.214e-09 Dipole=0.8010913,-0.0286953,-2.3127228 Quadrupole=6.4674376,-1.7270408,-4.7403968,-6.1981135,-11.4820279,1.5539526 PG=C01 [X(B1F3H13O6)] 0 0.3411404869 -0.8181100173 0.6926660647 0 -0.5642381692 -1.1210296465 -0.3620595657 0 0.8269942862 0.5159317972 0.4969283174 0 -0.3671195164 -0.871823433 1.9180713227 0 1.4848465712 -1.7053683189 0.6980023227 0 -0.4177240729 1.9311126642 0.3772230956 0 2.2985911925 -1.6729789485 -0.4868420512 0 3.3004593729 1.4670548201 -1.6117236621 0 -1.5118792174 0.4432912956 2.6375581725 0 -1.8966208455 -0.0425598642 -1.1038504746 0 2.9000946809 -1.5372427024 -1.3444377615 0 2.5391374956 -2.0782269435 -2.0648184184 0 -1.3434085192 2.2447368808 0.4432923061 0 -1.6682376206 1.9080433549 1.3709400967 0 2.8033027614 -0.5389772454 -1.5989219348 0 -1.8541627422 1.6956735491 -0.2759014363 0 -1.982251282 1.2932881951 2.7035612978 0 -2.9195255774 1.0667543834 2.777171601 0 2.5111468357 0.9302928189 -1.7667673186 0 1.9294668922 1.092016275 -1.0048358225 0 -2.4696192331 0.7330147945 -1.2427536846 0 -2.3164831495 1.0105134371 -2.1563817104 0 1.2459258171 -2.6140192048 0.9237462632 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 scrf=(smd,Solvent=Water) 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1038;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF39 water 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 46 694.4349133836 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) -0.0223528831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422644 0.000000 1.433190 2.313662 0.000000 1.416381 2.302163 2.317632 0.000000 1.447522 2.379902 2.325376 2.369207 0.000000 2.869426 3.143816 1.888489 3.198941 4.116633 0.000000 2.440011 2.918220 2.815090 3.678515 1.437736 4.595047 0.000000 4.392011 4.816194 3.386603 5.601869 4.323835 4.242187 3.482659 0.000000 2.967730 3.513236 3.171420 1.886177 4.166411 2.918887 5.362850 6.501007 0.000000 2.972629 1.867778 3.208190 3.486985 4.176832 2.876821 4.542991 5.435671 3.792389 0.000000 3.348909 3.624900 3.450203 4.664916 2.490533 5.099169 1.056268 3.042620 6.264529 5.029954 0.000000 3.744704 3.666954 4.027858 5.075938 2.980559 5.548099 1.646845 3.654303 6.699338 4.974269 0.970517 0.000000 3.504415 3.547405 2.775300 3.583443 4.864898 0.979600 5.429347 5.137450 2.844010 2.816278 5.958747 6.328728 0.000000 3.453921 3.660244 2.987985 3.117679 4.842678 1.597432 5.657809 5.811945 1.942748 3.159367 6.333477 6.737714 1.038945 0.000000 3.375135 3.634411 3.067771 4.746747 2.893900 4.514588 1.666558 2.066759 6.126452 4.751927 1.034729 1.629765 5.395824 5.899378 0.000000 3.475138 3.099217 3.029465 3.690102 4.864623 1.595418 5.351419 5.329805 3.189650 1.925814 5.847776 6.061653 1.039028 1.670855 5.332545 0.000000 3.728250 4.151834 3.655868 2.813068 5.003496 2.875137 6.107620 6.823409 0.973705 4.035865 6.945178 7.385629 2.534204 1.500802 6.691045 3.009239 0.000000 4.304628 4.493167 4.420331 3.318270 5.604115 3.572937 6.737111 7.623048 1.545855 4.164042 7.591867 7.945614 3.052668 2.061789 7.381012 3.294206 0.967067 0.000000 3.716807 3.954633 2.851733 5.010996 3.751678 3.765185 2.908679 0.967040 5.984981 4.562271 2.533451 3.023377 4.633543 5.316809 1.507409 4.675940 6.348719 7.082246 0.000000 3.008800 3.395482 1.950029 4.204089 3.304952 2.850171 2.837211 1.545505 5.052795 3.991994 2.823199 3.397897 3.759994 4.387903 1.943365 3.900205 5.393909 6.149548 0.972135 0.000000 3.748627 2.800639 3.733802 4.121508 5.034883 2.875767 5.394074 5.828273 4.007247 0.974237 5.830801 5.802285 2.529112 2.975618 5.435856 1.496764 4.015574 4.058768 5.012139 4.420118 0.000000 4.303940 3.291418 4.143201 4.893299 5.474818 3.297263 5.593515 5.661725 4.893975 1.546955 5.861996 5.755498 3.037842 3.696996 5.378094 2.054116 4.879623 4.970591 4.843991 4.400090 0.967043 0.000000 2.024185 2.675632 3.186577 2.574071 0.966276 4.870795 1.995851 5.225407 4.459797 4.538629 3.006723 3.300150 5.526572 5.398276 3.618712 5.442716 5.371771 5.859545 4.626207 4.233362 5.449921 5.942658 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:.2785,.9578,.1824;.0995,.2551,1.4064;.2524,.006,-.8887;-.804,1.8571,.0217;1.553,1.6422,.1306;-1.2574,-1.1125,-1.078;2.7128,.798,.2266;2.8179,-1.9637,-1.8926;-2.5508,1.4533,-.5642;-1.0893,-1.1324,1.7938;3.5199,.1167,.2139;3.7362,-.1245,1.1287;-2.1648,-1.3546,-.7995;-2.698,-.4639,-.8418;3.1685,-.7241,-.2764;-2.0688,-1.6046,.2044;-3.2887,.9145,-.9007;-4.0031,1.0215,-.2577;2.4404,-1.8186,-1.0141;1.5771,-1.3981,-1.1652;-1.7959,-1.7905,1.6643;-1.3871,-2.6499,1.836;1.6069,2.3702,.7636; 1.1259229 0.5718744 0.4931072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.95D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018216656312 -784.018216656 1 7.814139836857e+02 -3.233306555211e+03 9.734510899189e+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. PT2048.199S Thu Jun 29 02:51:14 2023 -24.66319 -24.65533 -24.65377 -19.19614 -19.19612 -19.15422 -19.15317 -19.15292 -19.13987 -6.87075 -1.21206 -1.17111 -1.16551 -1.10002 -1.09764 -1.04207 -1.04111 -1.03707 -1.02561 -0.59890 -0.59647 -0.58551 -0.58395 -0.57926 -0.56042 -0.55739 -0.55586 -0.53891 -0.51223 -0.51019 -0.45346 -0.44952 -0.44003 -0.43586 -0.42655 -0.41734 -0.41608 -0.41078 -0.40255 -0.39939 -0.38408 -0.37671 -0.35295 -0.35199 -0.34953 -0.33955 -0.01102 0.01279 0.01853 0.02821 0.05860 0.07050 0.08275 0.09200 0.10633 0.11093 0.12391 0.13077 0.13649 0.14196 0.14897 0.15147 0.15901 0.16288 0.16792 0.16872 0.17693 0.18306 0.18989 0.19528 0.20276 0.21214 0.21502 0.21743 0.22327 0.22843 0.24132 0.25128 0.25680 0.26344 0.26884 0.27460 0.28268 0.28967 0.29830 0.30544 0.31184 0.31946 0.32578 0.32951 0.33802 0.35485 0.36511 0.37110 0.39713 0.40806 0.43490 0.45552 0.46707 0.47395 0.47927 0.48895 0.49061 0.49679 0.50446 0.51193 0.51850 0.53117 0.53841 0.54765 0.55261 0.56318 0.60292 0.61180 0.62735 0.64579 0.64630 0.66825 0.67065 0.76669 0.89063 0.91143 0.92377 0.93237 0.95145 0.95781 0.96815 0.97622 0.99525 1.00067 1.01561 1.02179 1.03405 1.04626 1.06455 1.07034 1.08446 1.08507 1.09876 1.15649 1.17137 1.19896 1.20407 1.23290 1.24600 1.24815 1.28144 1.28534 1.32014 1.34071 1.34691 1.35603 1.36277 1.37478 1.38809 1.40753 1.41480 1.41583 1.43239 1.43665 1.45286 1.45480 1.46766 1.49251 1.50192 1.51911 1.57328 1.57876 1.59477 1.60481 1.61082 1.62191 1.65205 1.65904 1.67700 1.70158 1.72249 1.74416 1.80182 1.81024 1.82458 1.85196 1.92580 1.93589 1.98437 1.99439 1.99706 2.00124 2.03049 2.04554 2.09769 2.14184 2.17196 2.19120 2.21665 2.22729 2.25848 2.27836 2.34553 2.34959 2.37156 2.40834 2.43290 2.57009 2.59044 2.62854 2.64050 2.64622 2.66750 2.69109 2.71659 2.74297 2.75944 2.77747 2.80952 2.87551 3.09018 3.11282 3.11523 3.12048 3.13656 3.15055 3.16408 3.20024 3.21682 3.25159 3.25396 3.27883 3.28417 3.29040 3.31411 3.31872 3.45317 3.48252 3.50330 3.64322 3.68526 3.68898 3.76647 3.77812 3.79536 3.80268 3.80945 3.82847 3.83002 3.83610 3.85158 3.85663 3.87845 3.88192 3.89260 3.90854 3.90930 3.94407 3.95609 4.08236 4.20515 4.22300 4.35919 4.64918 4.65737 4.94880 4.95194 4.95965 5.01050 5.10320 5.15700 5.25777 5.33085 5.34990 5.38306 5.52375 5.59672 5.60054 5.60950 5.63308 5.65429 5.72660 5.77236 6.29453 6.33046 6.38995 6.42332 6.46726 6.53354 6.58728 6.61939 6.63168 14.53208 49.83331 49.84441 49.87371 49.87883 49.89810 49.93908 66.81777 66.83393 66.84062 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 1.095740 -0.490461 -0.493169 -0.487257 -0.780455 0.371455 0.569789 0.345693 0.347189 0.352709 -0.590700 0.365967 -0.570011 0.517059 0.521443 0.512024 -0.645052 0.335983 -0.655199 0.352363 -0.654090 0.341837 0.337143 1.00000 4.2009 -4.2390 1.7578 6.2214 -18.8971 -47.8548 -53.0907 -2.1608 0.3109 5.4110 21.0504 -7.9073 -13.1431 -2.1608 0.3109 5.4110 29.3416 -13.5586 -6.3424 3.5669 1.6224 24.4008 41.1928 -21.1050 19.4869 16.8784 -1100.6812 -576.0878 -337.7580 -144.6985 22.6325 50.3871 -11.3045 -25.0849 23.0603 -340.4838 -289.6438 -120.7423 70.0686 -27.7427 -26.7613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0182167 RMSD=1.214e-09 Dipole=0.8010913,-0.0286953,-2.3127228 Quadrupole=6.4674376,-1.7270408,-4.7403968,-6.1981135,-11.4820279,1.5539526 PG=C01 [X(B1F3H13O6)] 0 0.3411404869 -0.8181100173 0.6926660647 0 -0.5642381692 -1.1210296465 -0.3620595657 0 0.8269942862 0.5159317972 0.4969283174 0 -0.3671195164 -0.871823433 1.9180713227 0 1.4848465712 -1.7053683189 0.6980023227 0 -0.4177240729 1.9311126642 0.3772230956 0 2.2985911925 -1.6729789485 -0.4868420512 0 3.3004593729 1.4670548201 -1.6117236621 0 -1.5118792174 0.4432912956 2.6375581725 0 -1.8966208455 -0.0425598642 -1.1038504746 0 2.9000946809 -1.5372427024 -1.3444377615 0 2.5391374956 -2.0782269435 -2.0648184184 0 -1.3434085192 2.2447368808 0.4432923061 0 -1.6682376206 1.9080433549 1.3709400967 0 2.8033027614 -0.5389772454 -1.5989219348 0 -1.8541627422 1.6956735491 -0.2759014363 0 -1.982251282 1.2932881951 2.7035612978 0 -2.9195255774 1.0667543834 2.777171601 0 2.5111468357 0.9302928189 -1.7667673186 0 1.9294668922 1.092016275 -1.0048358225 0 -2.4696192331 0.7330147945 -1.2427536846 0 -2.3164831495 1.0105134371 -2.1563817104 0 1.2459258171 -2.6140192048 0.9237462632 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 scrf=(smd,Solvent=Water) 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:.3411,-.8181,.6927;-.5642,-1.121,-.3621;.827,.5159,.4969;-.3671,-.8718,1.9181;1.4848,-1.7054,.698;-.4177,1.9311,.3772;2.2986,-1.673,-.4868;3.3005,1.4671,-1.6117;-1.5119,.4433,2.6376;-1.8966,-.0426,-1.1038;2.9001,-1.5372,-1.3444;2.5391,-2.0782,-2.0648;-1.3434,2.2447,.4433;-1.6682,1.908,1.3709;2.8033,-.539,-1.5989;-1.8542,1.6957,-.2759;-1.9823,1.2933,2.7036;-2.9195,1.0668,2.7772;2.5111,.9303,-1.7668;1.9295,1.092,-1.0048;-2.4696,.733,-1.2428;-2.3165,1.0105,-2.1564;1.2459,-2.614,.9237; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF39 water 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 46 694.4349133836 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) -0.0223528831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422644 0.000000 1.433190 2.313662 0.000000 1.416381 2.302163 2.317632 0.000000 1.447522 2.379902 2.325376 2.369207 0.000000 2.869426 3.143816 1.888489 3.198941 4.116633 0.000000 2.440011 2.918220 2.815090 3.678515 1.437736 4.595047 0.000000 4.392011 4.816194 3.386603 5.601869 4.323835 4.242187 3.482659 0.000000 2.967730 3.513236 3.171420 1.886177 4.166411 2.918887 5.362850 6.501007 0.000000 2.972629 1.867778 3.208190 3.486985 4.176832 2.876821 4.542991 5.435671 3.792389 0.000000 3.348909 3.624900 3.450203 4.664916 2.490533 5.099169 1.056268 3.042620 6.264529 5.029954 0.000000 3.744704 3.666954 4.027858 5.075938 2.980559 5.548099 1.646845 3.654303 6.699338 4.974269 0.970517 0.000000 3.504415 3.547405 2.775300 3.583443 4.864898 0.979600 5.429347 5.137450 2.844010 2.816278 5.958747 6.328728 0.000000 3.453921 3.660244 2.987985 3.117679 4.842678 1.597432 5.657809 5.811945 1.942748 3.159367 6.333477 6.737714 1.038945 0.000000 3.375135 3.634411 3.067771 4.746747 2.893900 4.514588 1.666558 2.066759 6.126452 4.751927 1.034729 1.629765 5.395824 5.899378 0.000000 3.475138 3.099217 3.029465 3.690102 4.864623 1.595418 5.351419 5.329805 3.189650 1.925814 5.847776 6.061653 1.039028 1.670855 5.332545 0.000000 3.728250 4.151834 3.655868 2.813068 5.003496 2.875137 6.107620 6.823409 0.973705 4.035865 6.945178 7.385629 2.534204 1.500802 6.691045 3.009239 0.000000 4.304628 4.493167 4.420331 3.318270 5.604115 3.572937 6.737111 7.623048 1.545855 4.164042 7.591867 7.945614 3.052668 2.061789 7.381012 3.294206 0.967067 0.000000 3.716807 3.954633 2.851733 5.010996 3.751678 3.765185 2.908679 0.967040 5.984981 4.562271 2.533451 3.023377 4.633543 5.316809 1.507409 4.675940 6.348719 7.082246 0.000000 3.008800 3.395482 1.950029 4.204089 3.304952 2.850171 2.837211 1.545505 5.052795 3.991994 2.823199 3.397897 3.759994 4.387903 1.943365 3.900205 5.393909 6.149548 0.972135 0.000000 3.748627 2.800639 3.733802 4.121508 5.034883 2.875767 5.394074 5.828273 4.007247 0.974237 5.830801 5.802285 2.529112 2.975618 5.435856 1.496764 4.015574 4.058768 5.012139 4.420118 0.000000 4.303940 3.291418 4.143201 4.893299 5.474818 3.297263 5.593515 5.661725 4.893975 1.546955 5.861996 5.755498 3.037842 3.696996 5.378094 2.054116 4.879623 4.970591 4.843991 4.400090 0.967043 0.000000 2.024185 2.675632 3.186577 2.574071 0.966276 4.870795 1.995851 5.225407 4.459797 4.538629 3.006723 3.300150 5.526572 5.398276 3.618712 5.442716 5.371771 5.859545 4.626207 4.233362 5.449921 5.942658 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:.2785,.9578,.1824;.0995,.2551,1.4064;.2524,.006,-.8887;-.804,1.8571,.0217;1.553,1.6422,.1306;-1.2574,-1.1125,-1.078;2.7128,.798,.2266;2.8179,-1.9637,-1.8926;-2.5508,1.4533,-.5642;-1.0893,-1.1324,1.7938;3.5199,.1167,.2139;3.7362,-.1245,1.1287;-2.1648,-1.3546,-.7995;-2.698,-.4639,-.8418;3.1685,-.7241,-.2764;-2.0688,-1.6046,.2044;-3.2887,.9145,-.9007;-4.0031,1.0215,-.2577;2.4404,-1.8186,-1.0141;1.5771,-1.3981,-1.1652;-1.7959,-1.7905,1.6643;-1.3871,-2.6499,1.836;1.6069,2.3702,.7636; 1.1259229 0.5718744 0.4931072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.26D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023117684574 -784.056518073562 -0.033400388988 -784.056663525875 -0.000145452314 -784.056808776569 -0.000145250694 -784.056816135067 -0.000007358497 -784.056816918849 -0.000000783782 -784.056816938227 -0.000000019378 -784.056816945775 -0.000000007548 -784.056816945786 -0.000000000010 -784.056816946 9 7.812982734217e+02 -3.233543717681e+03 9.737653623631e+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. PT1551.200S Thu Jun 29 02:55:15 2023 -24.66133 -24.65351 -24.65189 -19.19557 -19.19556 -19.15400 -19.15288 -19.15263 -19.13812 -6.86062 -1.20841 -1.16825 -1.16258 -1.09886 -1.09648 -1.04087 -1.03992 -1.03582 -1.02305 -0.59617 -0.59497 -0.58440 -0.58267 -0.57759 -0.55899 -0.55595 -0.55426 -0.53604 -0.50936 -0.50727 -0.45307 -0.44859 -0.43916 -0.43523 -0.42552 -0.41709 -0.41576 -0.41066 -0.40184 -0.39881 -0.38335 -0.37562 -0.35314 -0.35219 -0.34965 -0.33903 -0.01178 0.01245 0.01775 0.02718 0.05662 0.06852 0.08106 0.09016 0.10330 0.10866 0.12187 0.12779 0.13470 0.13876 0.14439 0.14819 0.15742 0.15866 0.16340 0.16668 0.17395 0.17952 0.18598 0.19100 0.19946 0.20771 0.20993 0.21239 0.21679 0.22421 0.22969 0.24152 0.24886 0.25637 0.26129 0.26643 0.27284 0.28666 0.28871 0.29445 0.30037 0.30959 0.31798 0.31882 0.32760 0.34149 0.34937 0.35680 0.37731 0.38790 0.39372 0.41095 0.42676 0.43350 0.45351 0.45889 0.47077 0.47458 0.47976 0.48709 0.49240 0.50176 0.50817 0.50947 0.52231 0.52906 0.53242 0.54689 0.55522 0.56601 0.57599 0.60029 0.61260 0.62136 0.62727 0.63384 0.64459 0.64777 0.65401 0.66882 0.67996 0.68888 0.71595 0.72451 0.73510 0.73876 0.77774 0.79030 0.79825 0.80026 0.80311 0.81593 0.82991 0.83341 0.83681 0.84405 0.86734 0.88984 0.89834 0.90893 0.91865 0.92341 0.94283 0.94765 0.95607 0.97067 0.98205 0.98538 0.99149 1.00408 1.01461 1.02562 1.03055 1.03740 1.04976 1.05838 1.06593 1.06925 1.07961 1.10047 1.10971 1.12622 1.13885 1.14403 1.14904 1.15872 1.16685 1.18728 1.18850 1.19248 1.20138 1.21496 1.23271 1.24333 1.24554 1.26987 1.27721 1.28341 1.28963 1.30686 1.31730 1.32063 1.33086 1.33850 1.36031 1.37157 1.37672 1.37836 1.38439 1.39804 1.41322 1.42239 1.43267 1.44285 1.45039 1.46894 1.47880 1.49525 1.50664 1.51972 1.53836 1.54787 1.55431 1.56847 1.58141 1.58673 1.59883 1.61208 1.61661 1.63519 1.64501 1.65318 1.67194 1.68562 1.70213 1.71085 1.72732 1.74410 1.75392 1.77206 1.79328 1.81555 1.81893 1.84106 1.86020 1.89739 1.92133 1.94932 1.95783 1.97987 2.00288 2.02007 2.05023 2.14136 2.15902 2.19625 2.24131 2.25314 2.26598 2.28150 2.28856 2.31860 2.32638 2.35305 2.50081 2.54933 2.57516 2.65591 2.69424 2.72041 2.72908 2.74367 2.75063 2.75157 2.76460 2.77895 2.79492 2.82856 2.84276 2.89528 2.92638 2.93113 2.99261 3.02757 3.06110 3.10682 3.13243 3.13799 3.14529 3.16496 3.20250 3.20614 3.27052 3.27756 3.28961 3.32117 3.33220 3.34347 3.36062 3.36436 3.38662 3.39415 3.40128 3.41767 3.42089 3.43925 3.45478 3.47634 3.48079 3.49315 3.52207 3.52624 3.55103 3.56445 3.60593 3.69986 3.70724 3.71667 3.74927 3.78610 3.85534 3.88723 3.90182 4.00194 4.00859 4.01728 4.04552 4.07727 4.08957 4.10548 4.11268 4.12162 4.14455 4.15701 4.16447 4.22956 4.26185 4.28123 4.29156 4.29987 4.32022 4.36044 4.36703 4.53472 4.56834 4.59595 4.60786 4.62468 4.65323 4.66301 4.67989 4.69681 4.72989 4.73698 4.74588 4.76924 4.77191 4.79034 4.81063 4.82408 4.84061 4.84911 4.89076 4.89511 4.93216 4.95405 4.96691 4.97261 4.98470 5.02971 5.03413 5.05639 5.06771 5.07937 5.08691 5.09599 5.10475 5.12673 5.13580 5.15062 5.15956 5.18434 5.19899 5.21053 5.22509 5.25041 5.25604 5.27309 5.27907 5.29176 5.30130 5.31432 5.35816 5.36409 5.39266 5.39972 5.41641 5.42172 5.43129 5.45842 5.47607 5.48652 5.52590 5.56178 5.57282 5.58220 5.60014 5.60583 5.62323 5.63621 5.64181 5.68848 5.72074 5.73264 5.73604 5.73765 5.78248 5.82879 5.84626 5.90823 5.92521 5.95193 6.15931 6.40528 6.44054 6.48131 6.53739 6.55968 6.59649 6.64153 6.64336 6.64779 6.66290 6.66617 6.69170 6.69572 6.70601 6.72670 6.73145 6.77318 6.78891 6.80439 6.85078 6.86763 6.92163 6.94476 6.97509 6.98454 6.99094 7.00427 7.02907 7.05212 7.06543 7.08369 7.11390 7.13247 7.15627 7.20459 7.31996 7.35348 7.37025 7.44275 7.45414 7.67213 8.03836 8.06085 14.35378 14.36348 14.37091 14.38546 14.38603 14.38833 14.39263 14.39568 14.39889 14.40437 14.42216 14.43112 14.44182 14.44524 14.45367 14.45912 14.47419 14.53875 14.65496 14.65689 14.66508 14.66833 14.81060 14.81749 14.90871 14.94195 14.96728 15.04576 15.04615 15.04750 16.00928 19.33921 19.34171 19.34963 19.37757 19.38320 19.39356 19.41055 19.42326 19.49793 19.52963 19.56188 19.57635 19.59724 19.62046 19.64156 49.95432 49.95624 50.00667 50.02951 50.04417 50.15953 66.97998 67.05386 67.07038 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 1.440895 -0.554110 -0.516989 -0.504348 -1.069564 0.368657 0.720045 0.307417 0.408771 0.422142 -0.689675 0.307485 -0.684530 0.641428 0.644135 0.629792 -0.722054 0.298293 -0.734175 0.419647 -0.742444 0.305836 0.303348 1.00000 4.1066 -4.2974 1.6257 6.1624 -17.6751 -47.3469 -52.6593 -1.9394 0.4882 5.2364 21.5520 -8.1198 -13.4322 -1.9394 0.4882 5.2364 29.2827 -14.4290 -6.4204 3.6179 0.1943 23.1337 39.4291 -20.7526 19.0497 16.9079 -1078.9581 -572.4238 -336.8246 -140.5878 24.3006 49.9313 -11.2225 -23.8549 22.4502 -336.4071 -284.8939 -120.5411 67.7429 -27.5749 -25.7402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0568169 RMSD=6.998e-09 Dipole=0.7975857,0.0348706,-2.2892501 Quadrupole=6.5690756,-1.7971862,-4.7718894,-6.5600669,-11.5458146,1.7064247 PG=C01 [X(B1F3H13O6)] 0 0.3411404869 -0.8181100173 0.6926660647 0 -0.5642381692 -1.1210296465 -0.3620595657 0 0.8269942862 0.5159317972 0.4969283174 0 -0.3671195164 -0.871823433 1.9180713227 0 1.4848465712 -1.7053683189 0.6980023227 0 -0.4177240729 1.9311126642 0.3772230956 0 2.2985911925 -1.6729789485 -0.4868420512 0 3.3004593729 1.4670548201 -1.6117236621 0 -1.5118792174 0.4432912956 2.6375581725 0 -1.8966208455 -0.0425598642 -1.1038504746 0 2.9000946809 -1.5372427024 -1.3444377615 0 2.5391374956 -2.0782269435 -2.0648184184 0 -1.3434085192 2.2447368808 0.4432923061 0 -1.6682376206 1.9080433549 1.3709400967 0 2.8033027614 -0.5389772454 -1.5989219348 0 -1.8541627422 1.6956735491 -0.2759014363 0 -1.982251282 1.2932881951 2.7035612978 0 -2.9195255774 1.0667543834 2.777171601 0 2.5111468357 0.9302928189 -1.7667673186 0 1.9294668922 1.092016275 -1.0048358225 0 -2.4696192331 0.7330147945 -1.2427536846 0 -2.3164831495 1.0105134371 -2.1563817104 0 1.2459258171 -2.6140192048 0.9237462632