Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF29 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9508,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0931,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141298/Gau-6066.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141298/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3823 1.3721 1.4151 1.5131 1.5913 1.1492 0.965 1.2435 0.993 0.9661 0.9611 0.9627 1.0199 1.0403 1.5088 1.0096 0.9628 1.5592 1.4514 0.9614 0.9622 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.6403 110.5719 107.5919 110.2253 110.2212 106.4252 126.508 116.7537 113.9385 110.8542 111.7486 108.1305 113.1402 111.1818 114.2783 108.7164 123.2256 107.3994 119.9433 108.3843 107.3259 117.9235 110.5756 106.867 119.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 10 1 1 10 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7335 181.1379 173.3904 174.1065 178.4815 177.9083 182.7231 181.2487 181.1398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -11.085 112.8367 -127.6489 79.3449 -149.356 -42.598 88.7011 -162.1151 -30.816 -108.5337 14.7417 22.657 -100.7835 -108.9029 127.6565 98.7736 -118.6334 -24.4722 118.1208 -7.8308 113.2834 114.7795 -124.1064 -2.3413 121.3434 122.4777 -113.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 652.9107841106 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00091 0.00180 0.00215 0.00224 0.00328 0.00536 0.01016 0.01244 0.01511 0.01671 0.01894 0.01998 0.02080 0.02242 0.02690 0.02791 0.03088 0.03314 0.03652 0.04089 0.04994 0.05318 0.06668 0.07564 0.09030 0.09624 0.10598 0.10763 0.11499 0.11559 0.12098 0.12832 0.12947 0.13481 0.15370 0.15480 0.15930 0.16090 0.16136 0.17082 0.17823 0.21084 0.25019 0.26024 0.28216 0.40219 0.41367 0.43741 0.45501 0.46939 0.48513 0.50457 0.54234 0.54409 0.54909 0.55005 0.55181 0.55207 0.55588 0.57212 0.65231 1.81839 -2.90865762e-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 2.63465 2.61656 2.68552 2.85683 3.10989 2.11068 1.82470 2.45893 1.86896 1.83746 1.82096 1.82813 1.91282 1.97159 2.92520 1.89020 1.82179 3.06247 2.75197 1.82168 1.82133 1.81924 1.94261 1.93203 1.87785 1.93260 1.92506 1.85076 2.21906 2.04323 1.99032 1.95976 1.95723 1.88372 1.98415 1.92348 2.05152 1.90896 2.23000 1.88234 2.17067 1.90980 1.89697 2.15870 1.92800 1.88562 2.23760 3.07816 2.87752 3.19768 2.88477 2.98005 3.11414 3.13158 3.15954 3.13045 3.16189 -0.42329 1.73977 -2.45506 1.36245 -2.58258 -0.75947 1.57869 -2.85275 -0.51459 -1.96462 0.17465 0.37911 -1.81930 -1.94427 2.14050 1.21231 -1.95718 -0.95746 2.15623 0.10133 2.34943 2.23949 -1.79560 0.08670 2.41031 2.30998 -1.64960 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00008 -0.00005 -0.00005 0.00001 0.00009 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00000 0.00007 0.00013 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00006 -0.00007 0.00000 0.00003 -0.00002 -0.00002 0.00009 0.00000 0.00006 -0.00008 0.00004 0.00006 -0.00000 -0.00019 0.00015 -0.00000 -0.00002 0.00000 0.00018 0.00003 -0.00006 0.00001 -0.00009 0.00001 -0.00003 -0.00002 0.00004 0.00083 0.00090 0.00087 -0.00021 -0.00044 -0.00023 -0.00045 -0.00022 -0.00044 -0.00048 -0.00043 0.00022 0.00013 0.00046 0.00037 -0.00095 -0.00029 -0.00099 -0.00033 -0.00003 -0.00014 -0.00002 -0.00013 -0.00014 0.00005 -0.00004 0.00015 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00000 0.00007 -0.00007 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00009 -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 0.00004 0.00006 0.00009 0.00000 0.00002 -0.00000 -0.00003 0.00004 -0.00000 -0.00006 0.00007 -0.00001 0.00021 -0.00001 0.00011 -0.00003 -0.00004 0.00003 0.00000 0.00015 0.00005 -0.00001 -0.00010 0.00020 0.00021 0.00020 0.00002 -0.00013 0.00001 -0.00015 0.00002 -0.00014 -0.00028 -0.00027 0.00007 -0.00006 0.00024 0.00011 0.00067 -0.00015 0.00069 -0.00013 0.00010 0.00006 0.00011 0.00007 -0.00018 0.00018 -0.00002 0.00034 -0.00003 -0.00004 -0.00002 0.00010 -0.00008 -0.00005 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00014 0.00006 0.00000 -0.00000 -0.00001 0.00005 0.00002 -0.00004 -0.00000 -0.00001 -0.00003 -0.00014 -0.00003 -0.00013 -0.00012 -0.00002 0.00001 0.00002 0.00004 0.00018 0.00001 0.00008 -0.00009 0.00001 0.00010 -0.00000 -0.00025 0.00022 -0.00001 0.00019 -0.00001 0.00029 0.00001 -0.00010 0.00004 -0.00009 0.00016 0.00002 -0.00004 -0.00006 0.00103 0.00110 0.00108 -0.00019 -0.00057 -0.00022 -0.00060 -0.00020 -0.00058 -0.00077 -0.00070 0.00029 0.00008 0.00070 0.00049 -0.00028 -0.00044 -0.00029 -0.00046 0.00007 -0.00008 0.00009 -0.00006 -0.00032 0.00024 -0.00006 0.00049 2.63462 2.61652 2.68549 2.85693 3.10980 2.11063 1.82471 2.45896 1.86896 1.83744 1.82096 1.82811 1.91281 1.97156 2.92522 1.89016 1.82178 3.06261 2.75203 1.82169 1.82133 1.81924 1.94266 1.93205 1.87782 1.93260 1.92506 1.85073 2.21892 2.04320 1.99019 1.95964 1.95721 1.88373 1.98416 1.92352 2.05169 1.90896 2.23008 1.88225 2.17068 1.90991 1.89697 2.15844 1.92822 1.88561 2.23779 3.07815 2.87782 3.19769 2.88467 2.98009 3.11406 3.13174 3.15956 3.13041 3.16182 -0.42226 1.74088 -2.45398 1.36226 -2.58315 -0.75969 1.57809 -2.85294 -0.51516 -1.96539 0.17395 0.37941 -1.81923 -1.94357 2.14098 1.21203 -1.95762 -0.95776 2.15577 0.10140 2.34935 2.23958 -1.79566 0.08639 2.41055 2.30992 -1.64911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001745 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.454489e-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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3846 1.4211 1.5118 1.6457 1.1169 0.9656 1.3012 0.989 0.9723 0.9636 0.9674 1.0122 1.0433 1.5479 1.0003 0.964 1.6206 1.4563 0.964 0.9638 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.3033 110.6972 107.5929 110.7299 110.298 106.0408 127.1428 117.0686 114.0371 112.2859 112.1409 107.9294 113.6832 110.2072 117.5432 109.3753 127.7698 107.8503 124.3701 109.4237 108.6884 123.6843 110.466 108.038 128.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 8 10 1 1 10 8 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.87 183.2137 165.2854 170.7443 178.4273 179.4262 181.0284 179.3615 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -24.2526 99.6817 -140.6646 78.0626 -147.9707 -43.5145 90.4522 -163.4505 -29.4838 -112.5645 10.0068 21.7216 -104.2384 -111.3986 122.6415 69.4602 -112.1383 -54.8587 123.5428 5.8059 134.6125 128.3133 -102.8801 4.9678 138.1007 132.3521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193142312 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:-.4662,-.0895,-.3305;.1475,-.7936,.6885;-1.5167,.661,.1343;.4689,.7377,-.9967;-.9528,-1.0941,-1.352;-1.9317,-1.6452,-1.11;1.9509,1.0664,-.5193;2.0383,-1.0721,1.5954;3.2939,3.6795,1.6859;-3.634,.0662,1.058;2.8629,1.1157,-.1298;3.0594,2.039,.2565;-3.0178,-2.185,-.8355;-3.5502,-1.6241,-.1865;2.958,.3514,.5695;-2.9383,-3.0764,-.4805;3.3641,3.428,.7609;4.0932,3.9271,.3818;2.9394,-.7282,1.5394;3.5236,-1.478,1.3903;-4.2148,-.6746,.8565;-5.0822,-.306,.6694;-.9618,-.7593,-2.257; 0.000000 1.382345 0.000000 1.372128 2.278724 0.000000 1.415064 2.299558 2.286405 0.000000 1.513090 2.337657 2.367996 2.345785 0.000000 2.274969 2.878005 2.653105 3.384335 1.149167 0.000000 2.685881 2.858379 3.551850 1.591295 3.713775 4.772403 0.000000 3.308693 2.115450 4.216214 3.529501 4.199339 4.838244 3.008765 0.000000 5.692975 5.559086 5.887368 4.881779 7.074658 7.967232 3.673614 4.915533 0.000000 3.462184 3.895579 2.385300 4.637447 3.787232 3.244504 5.888843 5.810283 7.838721 0.000000 3.546243 3.418797 4.411053 2.574077 4.575655 5.618870 0.992983 2.905586 3.171034 6.687391 0.000000 4.159962 4.085279 4.780677 3.158314 5.338679 6.352330 1.666389 3.537553 2.188486 7.023935 1.019947 0.000000 3.340151 3.778602 3.360531 4.552435 2.391871 1.243492 5.946322 5.719468 8.977052 3.005470 6.780499 7.481120 0.000000 3.447683 3.889540 3.075607 4.731497 2.895810 1.863523 6.132762 5.891652 8.858655 2.100695 6.974042 7.569771 1.009568 0.000000 3.567876 3.037091 4.506465 2.966133 4.590846 5.542221 1.646526 1.981049 3.526431 6.616187 1.040266 1.719408 6.642093 6.843290 0.000000 3.880163 4.012524 4.045628 5.140320 2.937960 1.859552 6.408471 5.752726 9.443356 3.567496 7.165983 7.917324 0.962849 1.603167 6.900666 0.000000 5.313700 5.307876 5.645478 4.325464 6.599206 7.568582 3.035411 4.764947 0.961098 7.769337 2.528088 1.508837 8.647704 8.615598 3.109200 9.141634 0.000000 6.117854 6.160098 6.496097 5.020771 7.326658 8.341153 3.685808 5.539547 1.549406 8.664391 3.111109 2.156167 9.455405 9.463559 3.756234 9.961652 0.961420 0.000000 3.937420 2.919439 4.874554 3.832038 4.862500 5.620355 2.904527 0.966117 4.424354 6.638697 2.488377 3.052509 6.576582 6.774727 1.451434 6.643993 4.249730 4.933810 0.000000 4.561554 3.515477 5.617573 4.465229 5.263599 6.003273 3.548806 1.553314 5.171115 7.329756 3.078066 3.724324 6.945764 7.248856 2.083351 6.914549 4.948796 5.527791 0.962156 0.000000 3.975317 4.367185 3.095972 5.231227 3.961582 3.165686 6.552809 6.309162 8.719357 0.962723 7.366928 7.787048 2.564524 1.559172 7.251492 3.030754 8.618605 9.509103 7.186950 7.798249 0.000000 4.728001 5.252467 3.732844 5.888946 4.664691 3.858167 7.263645 7.221255 9.331500 1.544987 8.110764 8.482670 3.171294 2.194773 8.067664 3.686976 9.235322 10.108848 8.079729 8.715096 0.960898 0.000000 2.098938 3.147647 2.836093 2.424031 0.964987 1.743940 3.851745 4.892797 7.304813 4.337185 4.761191 5.506189 2.877576 3.425577 4.958561 3.525906 6.734582 7.380901 5.443675 5.825619 4.503679 5.074171 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:-.528,-.0738,.342;-.1585,.8361,-.6308;-1.1005,-1.1946,-.2048;.5865,-.432,1.1369;-1.5079,.6165,1.2654;-2.5934,.7015,.8976;2.112,-.0934,.836;1.526,1.9031,-1.3374;4.6787,-1.8613,-1.1087;-3.1491,-1.5467,-1.3747;2.9969,.2545,.5497;3.6091,-.493,.2228;-3.7666,.7308,.4865;-3.9328,.0042,-.1943;2.8383,.9946,-.1639;-4.0325,1.5754,.1082;4.5293,-1.6144,-.1919;5.3525,-1.7601,.2829;2.475,1.9746,-1.171;2.6648,2.9,-.9883;-4.0081,-1.1258,-1.266;-4.6526,-1.8306,-1.16;-1.4776,.2994,2.1762; 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0.000000 1.394198 0.000000 1.384624 2.294264 0.000000 1.421114 2.316002 2.308622 0.000000 1.511770 2.345924 2.378009 2.343568 0.000000 2.251604 2.858180 2.655961 3.358567 1.116923 0.000000 2.748103 2.959021 3.522447 1.645683 3.847510 4.859918 0.000000 3.049346 1.877182 3.754722 3.348394 4.149481 4.720983 2.971357 0.000000 5.750984 5.897559 5.733710 4.882714 7.124437 7.975858 3.681441 5.236893 0.000000 3.164885 3.656901 2.040238 4.321044 3.557929 3.121310 5.525523 5.079321 7.334591 0.000000 3.569680 3.475782 4.303834 2.613159 4.716453 5.701840 0.989008 2.909076 3.253651 6.237529 0.000000 4.216442 4.235853 4.701415 3.213699 5.458492 6.422802 1.660521 3.602534 2.269777 6.591128 1.012223 0.000000 3.358707 3.787707 3.381468 4.578508 2.416712 1.301208 6.067075 5.591683 8.998513 2.999264 6.884400 7.574163 0.000000 3.439625 3.865885 3.074686 4.735795 2.894497 1.895464 6.183843 5.604240 8.791476 2.158359 6.979397 7.577093 1.000250 0.000000 3.521998 3.031762 4.267008 2.953090 4.729381 5.609876 1.643764 2.001998 3.688172 6.046321 1.043322 1.720907 6.711972 6.773803 0.000000 3.956562 4.093309 4.117101 5.215855 3.006117 1.944908 6.609166 5.775183 9.630559 3.647545 7.362693 8.114271 0.964048 1.603029 7.087548 0.000000 5.468033 5.595241 5.675573 4.460615 6.763931 7.693993 3.085481 4.914670 0.963610 7.441067 2.559129 1.547948 8.797743 8.696903 3.139472 9.403547 0.000000 6.279463 6.435095 6.547789 5.169048 7.501602 8.475655 3.755585 5.724435 1.557982 8.351153 3.189081 2.238358 9.617467 9.559107 3.844557 10.229274 0.963994 0.000000 3.730640 2.737317 4.406525 3.707778 4.906433 5.578417 2.873841 0.972344 4.666321 5.846697 2.491552 3.071487 6.508883 6.515100 1.456281 6.726119 4.304604 5.059151 0.000000 4.519797 3.397626 5.273986 4.529446 5.557175 6.191377 3.655783 1.573195 5.337906 6.621215 3.165321 3.750947 7.083070 7.143088 2.146292 7.190642 4.934479 5.597615 0.963806 0.000000 3.758760 4.150749 2.838318 5.016818 3.830305 3.124368 6.299349 5.644068 8.279743 0.967404 7.024055 7.447071 2.600436 1.620587 6.785815 3.125215 8.361007 9.270651 6.481601 7.186793 0.000000 4.614982 5.070264 3.560864 5.795980 4.690005 3.969971 7.071705 6.504856 8.787830 1.561868 7.797704 8.145416 3.330154 2.341563 7.591868 3.835897 8.948021 9.855549 7.309797 8.033422 0.962702 0.000000 2.099286 3.153338 2.858740 2.413685 0.965589 1.731435 3.975676 4.859915 7.249312 4.114938 4.909586 5.603305 2.922113 3.453587 5.114855 3.590237 6.847264 7.509692 5.520861 6.195177 4.407757 5.176467 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5613,.0207,.4247;-.2793,1.1044,-.4059;-.9884,-1.0753,-.3058;.5703,-.3128,1.2169;-1.6365,.4558,1.3943;-2.6846,.4886,1.0099;2.1492,.0035,.8772;1.2181,1.7942,-1.3035;4.6221,-2.1526,-.7929;-2.6566,-1.4884,-1.4053;2.9923,.3517,.4949;3.6309,-.391,.2397;-3.8914,.4466,.5251;-3.9264,-.1697,-.2619;2.7482,.9852,-.2973;-4.3083,1.2846,.2938;4.668,-1.4905,-.0942;5.5018,-1.6124,.374;2.1876,1.7852,-1.3774;2.4889,2.6742,-1.596;-3.5726,-1.185,-1.4745;-4.1027,-1.9125,-1.8158;-1.5775,.0354,2.2616; 1.4503275 0.3615656 0.3529845 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.40537701e+00 2.01802159e-01 -2.59284556e-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 -0.003359543 -0.001713194 -0.002693113 0.006330300 -0.004708530 0.006011604 -0.008142390 0.002383239 0.003105030 0.004836559 0.003102515 -0.004831102 0.000473609 -0.000415753 -0.002007724 0.002286207 0.001759570 -0.000014694 0.000442549 0.000265190 -0.000397953 -0.004994315 -0.001372110 0.000238406 -0.000792401 0.001438841 0.003157477 0.003435074 0.003592354 0.000824413 -0.000223756 0.000651509 -0.000071351 -0.000544124 -0.001858791 -0.000893696 -0.002112762 -0.001074304 0.000729761 0.000246854 -0.000998967 -0.000401579 0.000111216 0.001442609 -0.000918334 -0.000569050 -0.002289849 0.000097573 -0.000380403 -0.001338143 -0.000602510 0.002185845 0.002399759 -0.001543996 0.000721011 0.001099613 -0.000314524 0.002122950 -0.002342666 0.000887219 0.000377396 -0.001990241 -0.000842015 -0.003511616 0.001092282 0.000447533 0.001060788 0.000875069 0.000033574 0.008142390 0.002423067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902110655494 -783.902111415835 -0.000000760341 -783.902111420551 -0.000000004716 -783.902111422726 -0.000000002176 -783.902111423013 -0.000000000287 -783.902111423011 0.000000000002 -783.902111423 6 7.815384239670e+02 -3.159013225442e+03 9.375072280792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9559.200S Wed Jun 28 10:42:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.967638 -0.370613 -0.351491 -0.457476 -0.802723 0.598723 0.393387 0.345495 0.318956 0.317373 -0.632418 0.541058 -0.660755 0.471523 0.491074 0.314537 -0.605480 0.324437 -0.578683 0.316462 -0.583509 0.310948 0.331538 1.00000 -24.79918 -24.78633 -24.77906 -19.34252 -19.31305 -19.30553 -19.29831 -19.28940 -19.26632 -7.01119 -1.34874 -1.30821 -1.29857 -1.24666 -1.21190 -1.19339 -1.18552 -1.17698 -1.15236 -0.76185 -0.75056 -0.73994 -0.73070 -0.71585 -0.70846 -0.70534 -0.68501 -0.66877 -0.64887 -0.64478 -0.59983 -0.58837 -0.56982 -0.56320 -0.55562 -0.55012 -0.54194 -0.53968 -0.53377 -0.52053 -0.51253 -0.49921 -0.49779 -0.49342 -0.48735 -0.46051 -0.13548 -0.12264 -0.10415 -0.09414 -0.07843 -0.05536 -0.04783 -0.04376 -0.03191 -0.02082 -0.00444 0.00183 0.00511 0.00994 0.02202 0.02534 0.03063 0.03451 0.03606 0.05029 0.05456 0.05748 0.06819 0.07081 0.07428 0.07696 0.08591 0.09030 0.09477 0.09972 0.11317 0.12656 0.13003 0.13810 0.13831 0.14371 0.14577 0.15155 0.16897 0.17160 0.18085 0.18363 0.19025 0.19653 0.20822 0.21642 0.23285 0.23851 0.24629 0.26515 0.28223 0.30937 0.31852 0.33791 0.34463 0.35516 0.36295 0.36877 0.37147 0.38297 0.38728 0.39264 0.39575 0.40326 0.41901 0.42711 0.44584 0.46174 0.47361 0.48663 0.51207 0.52122 0.52947 0.62756 0.74923 0.75730 0.77740 0.79426 0.79462 0.81497 0.82228 0.83585 0.84856 0.86707 0.87503 0.87780 0.88178 0.89824 0.90875 0.91590 0.92803 0.94700 0.96634 1.02683 1.05484 1.07283 1.09129 1.10067 1.12666 1.13287 1.14394 1.16677 1.18850 1.20061 1.21208 1.22456 1.23086 1.23785 1.24978 1.25846 1.26816 1.28144 1.28972 1.29498 1.30486 1.31258 1.31477 1.32423 1.33971 1.34668 1.36551 1.37634 1.39132 1.43468 1.44788 1.46256 1.48479 1.50736 1.52556 1.59257 1.61339 1.62946 1.67191 1.72455 1.75187 1.75766 1.77994 1.81773 1.85940 1.86788 1.87363 1.88144 1.88632 1.89935 1.90683 1.93274 1.96757 2.04689 2.07266 2.08373 2.09296 2.11096 2.14689 2.17772 2.18332 2.21183 2.25448 2.29299 2.33164 2.36606 2.39109 2.42873 2.47494 2.50827 2.52117 2.54326 2.58405 2.58831 2.61944 2.69329 2.88848 2.95589 2.96934 2.98329 2.99857 3.01969 3.03806 3.04283 3.08057 3.10793 3.13227 3.14183 3.15523 3.17040 3.18937 3.19852 3.30555 3.48210 3.50643 3.52454 3.55480 3.57525 3.63104 3.63289 3.65263 3.65928 3.67376 3.67838 3.69086 3.69545 3.70298 3.71413 3.72332 3.73747 3.74465 3.76071 3.78649 3.83736 3.86487 3.94801 4.10195 4.12307 4.23622 4.51628 4.53708 4.76607 4.79591 4.81895 4.84149 4.87318 4.91193 5.12016 5.13968 5.20205 5.22065 5.34299 5.46032 5.47926 5.50384 5.53703 5.58008 5.66996 5.75329 6.16526 6.17900 6.20230 6.27324 6.30245 6.34626 6.39182 6.49148 6.52480 14.40401 49.67930 49.71788 49.72380 49.73896 49.74939 49.77955 66.68672 66.69626 66.70617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968029 -0.366096 -0.347678 -0.463210 -0.773136 0.596489 0.388846 0.347982 0.324821 0.317014 -0.612811 0.560540 -0.657857 0.447566 0.484911 0.317357 -0.635642 0.330034 -0.601808 0.327281 -0.610092 0.319252 0.338209 1.00000 1.51995351e+00 -2.79104020e-01 -2.81129010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8633 -0.7094 -0.7146 3.9924 22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193 44.0770 -15.7526 -28.3243 -7.6183 -1.8806 0.8193 138.8155 5.8884 11.3199 28.7603 -76.5938 -29.0257 -8.2739 -6.3030 -35.2675 -24.4315 -808.0692 -290.5790 -326.5657 -442.1605 142.2413 22.5537 -13.8005 -18.0906 2.8186 -140.8036 -440.4795 -81.8396 71.3007 -22.4832 37.4801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021114 3.188E-9 6.218E-6 17.8470836,1.9304234,-19.777507,20.8303029,6.771424,5.0207543 C01 [X(B1F3H13O6)] 1.1775462 0.9234462 0.4773084 -0.000000932 0.000000055 0.000009696 -0.000001804 0.000002944 -0.000001526 0.000005318 -0.000001621 -0.000004992 -0.000002583 0.000009137 -0.000001505 0.000004568 -0.000013328 0.000000641 -0.000010254 0.000000179 -0.000002933 -0.000002641 -0.000002595 -0.000001287 0.000003494 -0.000000417 0.000002462 0.000000355 -0.000003930 0.000000879 -0.000005247 -0.000001139 0.000003298 0.000008139 0.000003456 0.000004456 -0.000003867 -0.000008697 -0.000008528 0.000015314 0.000005792 0.000007760 0.000006746 -0.000011518 -0.000009477 0.000000633 -0.000009789 0.000007992 -0.000006394 0.000002051 0.000000547 -0.000001030 0.000015499 0.000004537 0.000000658 -0.000005644 -0.000002455 -0.000007177 0.000003893 -0.000006238 0.000000803 0.000002007 -0.000002577 -0.000011357 0.000001340 -0.000011367 0.000009041 0.000005277 0.000010243 -0.000001782 0.000007050 0.000000371 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:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0882,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF29 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0881,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; Optimization basicity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3942 1.3846 1.4211 1.5118 1.6457 1.1169 0.9656 1.3012 0.989 0.9723 0.9636 0.9674 1.0122 1.0433 1.5479 1.0003 0.964 1.6206 1.4563 0.964 0.9638 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.3033 110.6972 107.5929 110.7299 110.298 106.0408 127.1428 117.0686 114.0371 112.2859 112.1409 107.9294 113.6832 110.2072 117.5432 109.3753 127.7698 107.8503 124.3701 109.4237 108.6884 123.6843 110.466 108.038 128.2048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 10 1 1 10 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.87 183.2137 165.2854 170.7443 178.4273 179.4262 181.0284 179.3615 181.1629 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -24.2526 99.6817 -140.6646 78.0626 -147.9707 -43.5145 90.4522 -163.4505 -29.4838 -112.5645 10.0068 21.7216 -104.2384 -111.3986 122.6415 69.4602 -112.1383 -54.8587 123.5428 5.8059 134.6125 128.3133 -102.8801 4.9678 138.1007 132.3521 -94.515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00050 0.00059 0.00104 0.00109 0.00144 0.00260 0.00519 0.00594 0.00765 0.00856 0.01033 0.01111 0.01192 0.01560 0.01875 0.02035 0.02103 0.02269 0.02300 0.02511 0.02815 0.03079 0.03278 0.03671 0.03894 0.03972 0.04404 0.04408 0.04986 0.05654 0.06242 0.07710 0.07818 0.08144 0.08278 0.08974 0.09546 0.10161 0.10295 0.10414 0.13045 0.15096 0.18756 0.24588 0.26042 0.28785 0.29220 0.33879 0.39366 0.40294 0.41880 0.43923 0.49658 0.51783 0.52692 0.53312 0.53356 0.53507 0.53765 0.53919 0.59465 1.00086 Angle between quadratic step and forces= 71.17 degrees. 1 2 3 0.00267211 0.00000530 0.00000000 0.00000178 0.00000042 0.00000042 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 2.63465 2.61656 2.68552 2.85683 3.10989 2.11068 1.82470 2.45893 1.86896 1.83746 1.82096 1.82813 1.91282 1.97159 2.92520 1.89020 1.82179 3.06247 2.75197 1.82168 1.82133 1.81924 1.94261 1.93203 1.87785 1.93260 1.92506 1.85076 2.21906 2.04323 1.99032 1.95976 1.95723 1.88372 1.98415 1.92348 2.05152 1.90896 2.23000 1.88234 2.17067 1.90980 1.89697 2.15870 1.92800 1.88562 2.23760 3.07816 2.87752 3.19768 2.88477 2.98005 3.11414 3.13158 3.15954 3.13045 3.16189 -0.42329 1.73977 -2.45506 1.36245 -2.58258 -0.75947 1.57869 -2.85275 -0.51459 -1.96462 0.17465 0.37911 -1.81930 -1.94427 2.14050 1.21231 -1.95718 -0.95746 2.15623 0.10133 2.34943 2.23949 -1.79560 0.08670 2.41031 2.30998 -1.64960 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00003 -0.00013 0.00002 0.00019 -0.00031 -0.00030 0.00003 0.00040 0.00004 -0.00002 -0.00001 -0.00003 -0.00006 0.00007 0.00031 -0.00015 -0.00002 0.00060 -0.00022 -0.00001 0.00000 -0.00002 0.00013 0.00002 -0.00011 0.00002 0.00000 -0.00008 -0.00018 -0.00025 -0.00023 -0.00031 -0.00017 0.00003 0.00002 0.00027 0.00045 0.00001 0.00006 0.00003 -0.00013 -0.00004 -0.00001 -0.00021 0.00044 0.00002 0.00168 0.00002 0.00068 -0.00015 -0.00038 0.00006 -0.00012 0.00047 0.00026 -0.00007 0.00001 0.00370 0.00389 0.00386 -0.00042 -0.00145 -0.00051 -0.00154 -0.00049 -0.00153 -0.00316 -0.00311 0.00069 0.00002 0.00169 0.00102 0.00217 0.00025 0.00228 0.00036 0.00088 0.00062 0.00074 0.00048 -0.00066 0.00220 0.00007 0.00292 -0.00003 -0.00013 0.00002 0.00019 -0.00031 -0.00030 0.00003 0.00040 0.00004 -0.00002 -0.00001 -0.00003 -0.00006 0.00007 0.00031 -0.00015 -0.00002 0.00060 -0.00022 -0.00001 0.00000 -0.00002 0.00013 0.00002 -0.00011 0.00002 0.00000 -0.00008 -0.00018 -0.00025 -0.00023 -0.00031 -0.00017 0.00003 0.00002 0.00027 0.00045 0.00001 0.00006 0.00003 -0.00013 -0.00004 -0.00001 -0.00021 0.00044 0.00002 0.00168 0.00002 0.00068 -0.00015 -0.00038 0.00006 -0.00012 0.00047 0.00026 -0.00007 0.00001 0.00370 0.00389 0.00386 -0.00042 -0.00145 -0.00051 -0.00154 -0.00049 -0.00153 -0.00316 -0.00311 0.00069 0.00002 0.00169 0.00102 0.00217 0.00025 0.00228 0.00036 0.00088 0.00062 0.00074 0.00048 -0.00066 0.00220 0.00006 0.00292 2.63462 2.61643 2.68553 2.85702 3.10958 2.11038 1.82472 2.45933 1.86899 1.83744 1.82095 1.82810 1.91277 1.97166 2.92550 1.89005 1.82177 3.06307 2.75175 1.82168 1.82133 1.81922 1.94274 1.93205 1.87774 1.93263 1.92506 1.85069 2.21888 2.04299 1.99009 1.95944 1.95705 1.88376 1.98417 1.92374 2.05197 1.90897 2.23006 1.88237 2.17054 1.90976 1.89696 2.15849 1.92843 1.88564 2.23928 3.07818 2.87820 3.19753 2.88440 2.98011 3.11403 3.13205 3.15980 3.13038 3.16189 -0.41959 1.74367 -2.45120 1.36203 -2.58403 -0.75998 1.57714 -2.85324 -0.51612 -1.96778 0.17154 0.37980 -1.81928 -1.94258 2.14152 1.21448 -1.95693 -0.95519 2.15659 0.10221 2.35005 2.24023 -1.79512 0.08605 2.41251 2.31005 -1.64668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.009265 0.002673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.399926e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0849828081 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) -0.0195208353 0.000000 1.394198 0.000000 1.384624 2.294264 0.000000 1.421114 2.316002 2.308622 0.000000 1.511770 2.345924 2.378009 2.343568 0.000000 2.251604 2.858180 2.655961 3.358567 1.116923 0.000000 2.748103 2.959021 3.522447 1.645683 3.847510 4.859918 0.000000 3.049346 1.877182 3.754722 3.348394 4.149481 4.720983 2.971357 0.000000 5.750984 5.897559 5.733710 4.882714 7.124437 7.975858 3.681441 5.236893 0.000000 3.164885 3.656901 2.040238 4.321044 3.557929 3.121310 5.525523 5.079321 7.334591 0.000000 3.569680 3.475782 4.303834 2.613159 4.716453 5.701840 0.989008 2.909076 3.253651 6.237529 0.000000 4.216442 4.235853 4.701415 3.213699 5.458492 6.422802 1.660521 3.602534 2.269777 6.591128 1.012223 0.000000 3.358707 3.787707 3.381468 4.578508 2.416712 1.301208 6.067075 5.591683 8.998513 2.999264 6.884400 7.574163 0.000000 3.439625 3.865885 3.074686 4.735795 2.894497 1.895464 6.183843 5.604240 8.791476 2.158359 6.979397 7.577093 1.000250 0.000000 3.521998 3.031762 4.267008 2.953090 4.729381 5.609876 1.643764 2.001998 3.688172 6.046321 1.043322 1.720907 6.711972 6.773803 0.000000 3.956562 4.093309 4.117101 5.215855 3.006117 1.944908 6.609166 5.775183 9.630559 3.647545 7.362693 8.114271 0.964048 1.603029 7.087548 0.000000 5.468033 5.595241 5.675573 4.460615 6.763931 7.693993 3.085481 4.914670 0.963610 7.441067 2.559129 1.547948 8.797743 8.696903 3.139472 9.403547 0.000000 6.279463 6.435095 6.547789 5.169048 7.501602 8.475655 3.755585 5.724435 1.557982 8.351153 3.189081 2.238358 9.617467 9.559107 3.844557 10.229274 0.963994 0.000000 3.730640 2.737317 4.406525 3.707778 4.906433 5.578417 2.873841 0.972344 4.666321 5.846697 2.491552 3.071487 6.508883 6.515100 1.456281 6.726119 4.304604 5.059151 0.000000 4.519797 3.397626 5.273986 4.529446 5.557175 6.191377 3.655783 1.573195 5.337906 6.621215 3.165321 3.750947 7.083070 7.143088 2.146292 7.190642 4.934479 5.597615 0.963806 0.000000 3.758760 4.150749 2.838318 5.016818 3.830305 3.124368 6.299349 5.644068 8.279743 0.967404 7.024055 7.447071 2.600436 1.620587 6.785815 3.125215 8.361007 9.270651 6.481601 7.186793 0.000000 4.614982 5.070264 3.560864 5.795980 4.690005 3.969971 7.071705 6.504856 8.787830 1.561868 7.797704 8.145416 3.330154 2.341563 7.591868 3.835897 8.948021 9.855549 7.309797 8.033422 0.962702 0.000000 2.099286 3.153338 2.858740 2.413685 0.965589 1.731435 3.975676 4.859915 7.249312 4.114938 4.909586 5.603305 2.922113 3.453587 5.114855 3.590237 6.847264 7.509692 5.520861 6.195177 4.407757 5.176467 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5613,.0207,.4247;-.2793,1.1044,-.4059;-.9884,-1.0753,-.3058;.5703,-.3128,1.2169;-1.6365,.4558,1.3943;-2.6846,.4886,1.0099;2.1492,.0035,.8772;1.2181,1.7942,-1.3035;4.6221,-2.1526,-.7929;-2.6566,-1.4884,-1.4053;2.9923,.3517,.4949;3.6309,-.391,.2397;-3.8914,.4466,.5251;-3.9264,-.1697,-.2619;2.7482,.9852,-.2973;-4.3083,1.2846,.2938;4.668,-1.4905,-.0942;5.5018,-1.6124,.374;2.1876,1.7852,-1.3774;2.4889,2.6742,-1.596;-3.5726,-1.185,-1.4745;-4.1027,-1.9125,-1.8158;-1.5775,.0354,2.2616; 1.4503275 0.3615656 0.3529845 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111423022 -783.902111423 1 7.815384229155e+02 -3.159013240136e+03 9.375072438251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.82D+01 1.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.03D-05 8.26D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.17D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-10 9.34D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.66D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.901 -2.098 59.585 1.691 0.036 58.313 76.933 -2.031 71.840 2.947 -0.231 70.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2589.900S Wed Jun 28 10:48:08 2023 -24.79918 -24.78633 -24.77906 -19.34252 -19.31305 -19.30553 -19.29831 -19.28940 -19.26632 -7.01119 -1.34874 -1.30821 -1.29857 -1.24666 -1.21190 -1.19339 -1.18552 -1.17698 -1.15236 -0.76185 -0.75056 -0.73994 -0.73070 -0.71585 -0.70846 -0.70534 -0.68501 -0.66877 -0.64887 -0.64478 -0.59983 -0.58837 -0.56982 -0.56320 -0.55562 -0.55012 -0.54194 -0.53968 -0.53377 -0.52053 -0.51253 -0.49921 -0.49779 -0.49342 -0.48735 -0.46051 -0.13548 -0.12264 -0.10415 -0.09414 -0.07843 -0.05536 -0.04783 -0.04376 -0.03191 -0.02082 -0.00444 0.00183 0.00511 0.00994 0.02202 0.02534 0.03063 0.03451 0.03606 0.05029 0.05456 0.05748 0.06819 0.07081 0.07428 0.07696 0.08591 0.09030 0.09477 0.09972 0.11317 0.12656 0.13003 0.13810 0.13831 0.14371 0.14577 0.15155 0.16897 0.17160 0.18085 0.18363 0.19025 0.19653 0.20822 0.21642 0.23285 0.23851 0.24629 0.26515 0.28223 0.30937 0.31852 0.33791 0.34463 0.35516 0.36295 0.36877 0.37147 0.38297 0.38728 0.39264 0.39575 0.40326 0.41901 0.42711 0.44584 0.46174 0.47361 0.48663 0.51207 0.52122 0.52947 0.62756 0.74923 0.75730 0.77740 0.79426 0.79462 0.81497 0.82228 0.83585 0.84856 0.86707 0.87503 0.87780 0.88178 0.89824 0.90875 0.91590 0.92803 0.94700 0.96634 1.02683 1.05484 1.07283 1.09129 1.10067 1.12666 1.13287 1.14394 1.16677 1.18850 1.20061 1.21208 1.22456 1.23086 1.23785 1.24978 1.25846 1.26816 1.28144 1.28972 1.29498 1.30486 1.31258 1.31477 1.32423 1.33971 1.34668 1.36551 1.37634 1.39132 1.43468 1.44788 1.46256 1.48479 1.50736 1.52556 1.59257 1.61339 1.62946 1.67191 1.72455 1.75187 1.75766 1.77994 1.81773 1.85940 1.86788 1.87363 1.88144 1.88632 1.89935 1.90683 1.93274 1.96757 2.04689 2.07266 2.08373 2.09296 2.11096 2.14689 2.17772 2.18332 2.21183 2.25448 2.29299 2.33164 2.36606 2.39109 2.42873 2.47494 2.50827 2.52117 2.54326 2.58405 2.58831 2.61944 2.69329 2.88848 2.95589 2.96934 2.98329 2.99857 3.01969 3.03806 3.04283 3.08057 3.10793 3.13227 3.14183 3.15523 3.17040 3.18937 3.19852 3.30555 3.48210 3.50643 3.52454 3.55480 3.57525 3.63104 3.63289 3.65263 3.65928 3.67376 3.67838 3.69086 3.69545 3.70298 3.71413 3.72332 3.73747 3.74465 3.76071 3.78649 3.83736 3.86487 3.94801 4.10195 4.12307 4.23622 4.51628 4.53708 4.76607 4.79591 4.81896 4.84149 4.87318 4.91193 5.12016 5.13968 5.20205 5.22065 5.34299 5.46032 5.47926 5.50384 5.53703 5.58007 5.66996 5.75329 6.16526 6.17900 6.20230 6.27324 6.30245 6.34626 6.39182 6.49148 6.52480 14.40401 49.67930 49.71788 49.72380 49.73896 49.74939 49.77955 66.68672 66.69626 66.70617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968029 -0.366096 -0.347678 -0.463210 -0.773136 0.596489 0.388846 0.347982 0.324821 0.317014 -0.612811 0.560540 -0.657857 0.447566 0.484911 0.317357 -0.635642 0.330034 -0.601808 0.327281 -0.610092 0.319252 0.338209 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.968029 -0.366096 -0.347678 -0.463210 0.161562 0.821486 0.107066 0.019213 0.073454 0.026174 1.00000 1.51995339e+00 -2.79103876e-01 -2.81128718e-01 7.19005313e+01 -2.09818543e+00 5.95847243e+01 1.69077490e+00 3.62642909e-02 5.83131351e+01 -2.4463 -0.9457 -0.0011 0.0009 0.0013 1.4082 13.8802 19.2726 22.8378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021114 1.112E-9 6.217E-6 0.1719806 0.1915083 -783.7106032 -783.709659 -783.7812336 17.8470841,1.9304217,-19.7775059,20.8303035,6.771425,5.0207547 C01 [X(B1F3H13O6)] 1.1775462 0.923446 0.4773081 2.1941908 0.1325231 0.0938009 0.0702615 1.7968129 0.0677922 0.1238687 0.0749422 1.821646 -0.8128227 0.1210962 -0.2707676 0.1978834 -0.6294986 0.2169588 -0.3390371 0.185802 -0.7216371 -0.9103996 0.136189 0.1987359 0.1969371 -0.5982772 -0.1581017 0.2410335 -0.1588602 -0.6078662 -1.1316806 -0.4038302 0.016074 -0.4335921 -0.7129014 0.0838755 0.0784685 0.1136244 -0.5644365 -1.2166829 -0.4608616 0.0063701 -0.4987572 -0.8085458 -0.1778769 -0.0471466 -0.1574421 -0.7987182 1.4463013 0.6640902 -0.2851881 0.6706115 0.6476541 -0.1421336 -0.3770034 -0.1990277 0.3339855 0.9151021 0.2166747 0.2140249 0.1490407 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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:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0882,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0881,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0849828081 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) -0.0195208353 0.000000 1.394198 0.000000 1.384624 2.294264 0.000000 1.421114 2.316002 2.308622 0.000000 1.511770 2.345924 2.378009 2.343568 0.000000 2.251604 2.858180 2.655961 3.358567 1.116923 0.000000 2.748103 2.959021 3.522447 1.645683 3.847510 4.859918 0.000000 3.049346 1.877182 3.754722 3.348394 4.149481 4.720983 2.971357 0.000000 5.750984 5.897559 5.733710 4.882714 7.124437 7.975858 3.681441 5.236893 0.000000 3.164885 3.656901 2.040238 4.321044 3.557929 3.121310 5.525523 5.079321 7.334591 0.000000 3.569680 3.475782 4.303834 2.613159 4.716453 5.701840 0.989008 2.909076 3.253651 6.237529 0.000000 4.216442 4.235853 4.701415 3.213699 5.458492 6.422802 1.660521 3.602534 2.269777 6.591128 1.012223 0.000000 3.358707 3.787707 3.381468 4.578508 2.416712 1.301208 6.067075 5.591683 8.998513 2.999264 6.884400 7.574163 0.000000 3.439625 3.865885 3.074686 4.735795 2.894497 1.895464 6.183843 5.604240 8.791476 2.158359 6.979397 7.577093 1.000250 0.000000 3.521998 3.031762 4.267008 2.953090 4.729381 5.609876 1.643764 2.001998 3.688172 6.046321 1.043322 1.720907 6.711972 6.773803 0.000000 3.956562 4.093309 4.117101 5.215855 3.006117 1.944908 6.609166 5.775183 9.630559 3.647545 7.362693 8.114271 0.964048 1.603029 7.087548 0.000000 5.468033 5.595241 5.675573 4.460615 6.763931 7.693993 3.085481 4.914670 0.963610 7.441067 2.559129 1.547948 8.797743 8.696903 3.139472 9.403547 0.000000 6.279463 6.435095 6.547789 5.169048 7.501602 8.475655 3.755585 5.724435 1.557982 8.351153 3.189081 2.238358 9.617467 9.559107 3.844557 10.229274 0.963994 0.000000 3.730640 2.737317 4.406525 3.707778 4.906433 5.578417 2.873841 0.972344 4.666321 5.846697 2.491552 3.071487 6.508883 6.515100 1.456281 6.726119 4.304604 5.059151 0.000000 4.519797 3.397626 5.273986 4.529446 5.557175 6.191377 3.655783 1.573195 5.337906 6.621215 3.165321 3.750947 7.083070 7.143088 2.146292 7.190642 4.934479 5.597615 0.963806 0.000000 3.758760 4.150749 2.838318 5.016818 3.830305 3.124368 6.299349 5.644068 8.279743 0.967404 7.024055 7.447071 2.600436 1.620587 6.785815 3.125215 8.361007 9.270651 6.481601 7.186793 0.000000 4.614982 5.070264 3.560864 5.795980 4.690005 3.969971 7.071705 6.504856 8.787830 1.561868 7.797704 8.145416 3.330154 2.341563 7.591868 3.835897 8.948021 9.855549 7.309797 8.033422 0.962702 0.000000 2.099286 3.153338 2.858740 2.413685 0.965589 1.731435 3.975676 4.859915 7.249312 4.114938 4.909586 5.603305 2.922113 3.453587 5.114855 3.590237 6.847264 7.509692 5.520861 6.195177 4.407757 5.176467 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5613,.0207,.4247;-.2793,1.1044,-.4059;-.9884,-1.0753,-.3058;.5703,-.3128,1.2169;-1.6365,.4558,1.3943;-2.6846,.4886,1.0099;2.1492,.0035,.8772;1.2181,1.7942,-1.3035;4.6221,-2.1526,-.7929;-2.6566,-1.4884,-1.4053;2.9923,.3517,.4949;3.6309,-.391,.2397;-3.8914,.4466,.5251;-3.9264,-.1697,-.2619;2.7482,.9852,-.2973;-4.3083,1.2846,.2938;4.668,-1.4905,-.0942;5.5018,-1.6124,.374;2.1876,1.7852,-1.3774;2.4889,2.6742,-1.596;-3.5726,-1.185,-1.4745;-4.1027,-1.9125,-1.8158;-1.5775,.0354,2.2616; 1.4503275 0.3615656 0.3529845 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111423030 -783.902111423 1 7.815384247977e+02 -3.159013240968e+03 9.375072427740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34.100S Wed Jun 28 10:48:13 2023 -24.79918 -24.78633 -24.77906 -19.34252 -19.31305 -19.30553 -19.29831 -19.28940 -19.26632 -7.01119 -1.34874 -1.30821 -1.29857 -1.24666 -1.21190 -1.19339 -1.18552 -1.17698 -1.15236 -0.76185 -0.75056 -0.73994 -0.73070 -0.71585 -0.70846 -0.70534 -0.68501 -0.66877 -0.64887 -0.64478 -0.59983 -0.58837 -0.56982 -0.56320 -0.55562 -0.55012 -0.54194 -0.53968 -0.53377 -0.52053 -0.51253 -0.49921 -0.49779 -0.49342 -0.48735 -0.46051 -0.13548 -0.12264 -0.10415 -0.09414 -0.07843 -0.05536 -0.04783 -0.04376 -0.03191 -0.02082 -0.00444 0.00183 0.00511 0.00994 0.02202 0.02534 0.03063 0.03451 0.03606 0.05029 0.05456 0.05748 0.06819 0.07081 0.07428 0.07696 0.08591 0.09030 0.09477 0.09972 0.11317 0.12656 0.13003 0.13810 0.13831 0.14371 0.14577 0.15155 0.16897 0.17160 0.18085 0.18363 0.19025 0.19653 0.20822 0.21642 0.23285 0.23851 0.24629 0.26515 0.28223 0.30937 0.31852 0.33791 0.34463 0.35516 0.36295 0.36877 0.37147 0.38297 0.38728 0.39264 0.39575 0.40326 0.41901 0.42711 0.44584 0.46174 0.47361 0.48663 0.51207 0.52122 0.52947 0.62756 0.74923 0.75730 0.77740 0.79426 0.79462 0.81497 0.82228 0.83585 0.84856 0.86707 0.87503 0.87780 0.88178 0.89824 0.90875 0.91590 0.92803 0.94700 0.96634 1.02683 1.05484 1.07283 1.09129 1.10067 1.12666 1.13287 1.14394 1.16677 1.18850 1.20061 1.21208 1.22456 1.23086 1.23785 1.24978 1.25846 1.26816 1.28144 1.28972 1.29498 1.30486 1.31258 1.31477 1.32423 1.33971 1.34668 1.36551 1.37634 1.39132 1.43468 1.44788 1.46256 1.48479 1.50736 1.52556 1.59257 1.61339 1.62946 1.67191 1.72455 1.75187 1.75766 1.77994 1.81773 1.85940 1.86788 1.87363 1.88144 1.88632 1.89935 1.90683 1.93274 1.96757 2.04689 2.07266 2.08373 2.09296 2.11096 2.14689 2.17772 2.18332 2.21183 2.25448 2.29299 2.33164 2.36606 2.39109 2.42873 2.47494 2.50827 2.52117 2.54326 2.58405 2.58831 2.61944 2.69329 2.88848 2.95589 2.96934 2.98329 2.99857 3.01969 3.03806 3.04283 3.08057 3.10793 3.13227 3.14183 3.15523 3.17040 3.18937 3.19852 3.30555 3.48210 3.50643 3.52454 3.55480 3.57525 3.63104 3.63289 3.65263 3.65928 3.67376 3.67838 3.69086 3.69545 3.70298 3.71413 3.72332 3.73747 3.74465 3.76071 3.78649 3.83736 3.86487 3.94801 4.10195 4.12307 4.23622 4.51628 4.53708 4.76607 4.79591 4.81895 4.84149 4.87318 4.91193 5.12016 5.13968 5.20205 5.22065 5.34299 5.46032 5.47926 5.50384 5.53703 5.58008 5.66996 5.75329 6.16526 6.17900 6.20230 6.27324 6.30245 6.34626 6.39182 6.49148 6.52480 14.40401 49.67930 49.71788 49.72380 49.73896 49.74939 49.77955 66.68672 66.69626 66.70617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968029 -0.366096 -0.347678 -0.463210 -0.773136 0.596489 0.388846 0.347982 0.324821 0.317014 -0.612811 0.560540 -0.657857 0.447566 0.484911 0.317357 -0.635642 0.330034 -0.601808 0.327281 -0.610093 0.319252 0.338209 1.00000 3.8633 -0.7094 -0.7146 3.9924 22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193 44.0770 -15.7526 -28.3243 -7.6183 -1.8806 0.8193 138.8155 5.8884 11.3199 28.7603 -76.5938 -29.0257 -8.2739 -6.3030 -35.2675 -24.4315 -808.0691 -290.5790 -326.5657 -442.1605 142.2413 22.5537 -13.8005 -18.0906 2.8186 -140.8036 -440.4794 -81.8396 71.3007 -22.4832 37.4801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021114 RMSD=1.172e-09 Dipole=1.1775462,0.923446,0.4773084 Quadrupole=17.8470843,1.9304229,-19.7775072,20.8303027,6.7714236,5.0207542 PG=C01[X(B1F3H13O6)] 0 -0.4116710801 -0.2412421567 -0.4487654719 0 0.2385803532 -1.1253070703 0.4111133512 0 -1.3760000332 0.4934352864 0.2201900205 0 0.5232628972 0.6184161198 -1.0863005479 0 -1.046087213 -1.0590264961 -1.5506698232 0 -1.9984814919 -1.5889216585 -1.3063870222 0 2.0195500329 1.0363618859 -0.5434217433 0 1.7702447733 -1.1098999341 1.4962760389 0 3.0127300432 3.9771087799 1.4361257181 0 -3.1621344464 0.0338539632 1.0925887972 0 2.8776869701 1.0881502283 -0.0544876249 0 3.0690881901 2.0233523199 0.2821985341 0 -3.1365299737 -2.1307730306 -0.9833011 0 -3.5417125036 -1.6467955754 -0.2073539518 0 2.8621751254 0.3665160644 0.6988541266 0 -3.1452930612 -3.0788580598 -0.8088120864 0 3.438322301 3.4522588616 0.7491416545 0 4.170741678 3.968636121 0.393894445 0 2.6112310874 -0.6646325028 1.6961077637 0 3.2598478082 -1.3300751329 1.9518513202 0 -3.8372242296 -0.6571690462 1.0414917587 0 -4.6779011456 -0.2731217006 1.3108725574 0 -1.0869935486 -0.6064205307 -2.4026300939 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0881,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0849828081 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) -0.0195208353 0.000000 1.394198 0.000000 1.384624 2.294264 0.000000 1.421114 2.316002 2.308622 0.000000 1.511770 2.345924 2.378009 2.343568 0.000000 2.251604 2.858180 2.655961 3.358567 1.116923 0.000000 2.748103 2.959021 3.522447 1.645683 3.847510 4.859918 0.000000 3.049346 1.877182 3.754722 3.348394 4.149481 4.720983 2.971357 0.000000 5.750984 5.897559 5.733710 4.882714 7.124437 7.975858 3.681441 5.236893 0.000000 3.164885 3.656901 2.040238 4.321044 3.557929 3.121310 5.525523 5.079321 7.334591 0.000000 3.569680 3.475782 4.303834 2.613159 4.716453 5.701840 0.989008 2.909076 3.253651 6.237529 0.000000 4.216442 4.235853 4.701415 3.213699 5.458492 6.422802 1.660521 3.602534 2.269777 6.591128 1.012223 0.000000 3.358707 3.787707 3.381468 4.578508 2.416712 1.301208 6.067075 5.591683 8.998513 2.999264 6.884400 7.574163 0.000000 3.439625 3.865885 3.074686 4.735795 2.894497 1.895464 6.183843 5.604240 8.791476 2.158359 6.979397 7.577093 1.000250 0.000000 3.521998 3.031762 4.267008 2.953090 4.729381 5.609876 1.643764 2.001998 3.688172 6.046321 1.043322 1.720907 6.711972 6.773803 0.000000 3.956562 4.093309 4.117101 5.215855 3.006117 1.944908 6.609166 5.775183 9.630559 3.647545 7.362693 8.114271 0.964048 1.603029 7.087548 0.000000 5.468033 5.595241 5.675573 4.460615 6.763931 7.693993 3.085481 4.914670 0.963610 7.441067 2.559129 1.547948 8.797743 8.696903 3.139472 9.403547 0.000000 6.279463 6.435095 6.547789 5.169048 7.501602 8.475655 3.755585 5.724435 1.557982 8.351153 3.189081 2.238358 9.617467 9.559107 3.844557 10.229274 0.963994 0.000000 3.730640 2.737317 4.406525 3.707778 4.906433 5.578417 2.873841 0.972344 4.666321 5.846697 2.491552 3.071487 6.508883 6.515100 1.456281 6.726119 4.304604 5.059151 0.000000 4.519797 3.397626 5.273986 4.529446 5.557175 6.191377 3.655783 1.573195 5.337906 6.621215 3.165321 3.750947 7.083070 7.143088 2.146292 7.190642 4.934479 5.597615 0.963806 0.000000 3.758760 4.150749 2.838318 5.016818 3.830305 3.124368 6.299349 5.644068 8.279743 0.967404 7.024055 7.447071 2.600436 1.620587 6.785815 3.125215 8.361007 9.270651 6.481601 7.186793 0.000000 4.614982 5.070264 3.560864 5.795980 4.690005 3.969971 7.071705 6.504856 8.787830 1.561868 7.797704 8.145416 3.330154 2.341563 7.591868 3.835897 8.948021 9.855549 7.309797 8.033422 0.962702 0.000000 2.099286 3.153338 2.858740 2.413685 0.965589 1.731435 3.975676 4.859915 7.249312 4.114938 4.909586 5.603305 2.922113 3.453587 5.114855 3.590237 6.847264 7.509692 5.520861 6.195177 4.407757 5.176467 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5613,.0207,.4247;-.2793,1.1044,-.4059;-.9884,-1.0753,-.3058;.5703,-.3128,1.2169;-1.6365,.4558,1.3943;-2.6846,.4886,1.0099;2.1492,.0035,.8772;1.2181,1.7942,-1.3035;4.6221,-2.1526,-.7929;-2.6566,-1.4884,-1.4053;2.9923,.3517,.4949;3.6309,-.391,.2397;-3.8914,.4466,.5251;-3.9264,-.1697,-.2619;2.7482,.9852,-.2973;-4.3083,1.2846,.2938;4.668,-1.4905,-.0942;5.5018,-1.6124,.374;2.1876,1.7852,-1.3774;2.4889,2.6742,-1.596;-3.5726,-1.185,-1.4745;-4.1027,-1.9125,-1.8158;-1.5775,.0354,2.2616; 1.4503275 0.3615656 0.3529845 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111423030 -783.902111423 1 7.815384247977e+02 -3.159013240968e+03 9.375072427740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT780.400S Wed Jun 28 10:50:04 2023 -24.79918 -24.78633 -24.77906 -19.34252 -19.31305 -19.30553 -19.29831 -19.28940 -19.26632 -7.01119 -1.34874 -1.30821 -1.29857 -1.24666 -1.21190 -1.19339 -1.18552 -1.17698 -1.15236 -0.76185 -0.75056 -0.73994 -0.73070 -0.71585 -0.70846 -0.70534 -0.68501 -0.66877 -0.64887 -0.64478 -0.59983 -0.58837 -0.56982 -0.56320 -0.55562 -0.55012 -0.54194 -0.53968 -0.53377 -0.52053 -0.51253 -0.49921 -0.49779 -0.49342 -0.48735 -0.46051 -0.13548 -0.12264 -0.10415 -0.09414 -0.07843 -0.05536 -0.04783 -0.04376 -0.03191 -0.02082 -0.00444 0.00183 0.00511 0.00994 0.02202 0.02534 0.03063 0.03451 0.03606 0.05029 0.05456 0.05748 0.06819 0.07081 0.07428 0.07696 0.08591 0.09030 0.09477 0.09972 0.11317 0.12656 0.13003 0.13810 0.13831 0.14371 0.14577 0.15155 0.16897 0.17160 0.18085 0.18363 0.19025 0.19653 0.20822 0.21642 0.23285 0.23851 0.24629 0.26515 0.28223 0.30937 0.31852 0.33791 0.34463 0.35516 0.36295 0.36877 0.37147 0.38297 0.38728 0.39264 0.39575 0.40326 0.41901 0.42711 0.44584 0.46174 0.47361 0.48663 0.51207 0.52122 0.52947 0.62756 0.74923 0.75730 0.77740 0.79426 0.79462 0.81497 0.82228 0.83585 0.84856 0.86707 0.87503 0.87780 0.88178 0.89824 0.90875 0.91590 0.92803 0.94700 0.96634 1.02683 1.05484 1.07283 1.09129 1.10067 1.12666 1.13287 1.14394 1.16677 1.18850 1.20061 1.21208 1.22456 1.23086 1.23785 1.24978 1.25846 1.26816 1.28144 1.28972 1.29498 1.30486 1.31258 1.31477 1.32423 1.33971 1.34668 1.36551 1.37634 1.39132 1.43468 1.44788 1.46256 1.48479 1.50736 1.52556 1.59257 1.61339 1.62946 1.67191 1.72455 1.75187 1.75766 1.77994 1.81773 1.85940 1.86788 1.87363 1.88144 1.88632 1.89935 1.90683 1.93274 1.96757 2.04689 2.07266 2.08373 2.09296 2.11096 2.14689 2.17772 2.18332 2.21183 2.25448 2.29299 2.33164 2.36606 2.39109 2.42873 2.47494 2.50827 2.52117 2.54326 2.58405 2.58831 2.61944 2.69329 2.88848 2.95589 2.96934 2.98329 2.99857 3.01969 3.03806 3.04283 3.08057 3.10793 3.13227 3.14183 3.15523 3.17040 3.18937 3.19852 3.30555 3.48210 3.50643 3.52454 3.55480 3.57525 3.63104 3.63289 3.65263 3.65928 3.67376 3.67838 3.69086 3.69545 3.70298 3.71413 3.72332 3.73747 3.74465 3.76071 3.78649 3.83736 3.86487 3.94801 4.10195 4.12307 4.23622 4.51628 4.53708 4.76607 4.79591 4.81895 4.84149 4.87318 4.91193 5.12016 5.13968 5.20205 5.22065 5.34299 5.46032 5.47926 5.50384 5.53703 5.58008 5.66996 5.75329 6.16526 6.17900 6.20230 6.27324 6.30245 6.34626 6.39182 6.49148 6.52480 14.40401 49.67930 49.71788 49.72380 49.73896 49.74939 49.77955 66.68672 66.69626 66.70617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968029 -0.366096 -0.347678 -0.463210 -0.773136 0.596489 0.388846 0.347982 0.324821 0.317014 -0.612811 0.560540 -0.657857 0.447566 0.484911 0.317357 -0.635642 0.330034 -0.601808 0.327281 -0.610093 0.319252 0.338209 1.00000 3.8633 -0.7094 -0.7146 3.9924 22.5500 -37.2796 -49.8513 -7.6183 -1.8806 0.8193 44.0770 -15.7526 -28.3243 -7.6183 -1.8806 0.8193 138.8155 5.8884 11.3199 28.7603 -76.5938 -29.0257 -8.2739 -6.3030 -35.2675 -24.4315 -808.0691 -290.5790 -326.5657 -442.1605 142.2413 22.5537 -13.8005 -18.0906 2.8186 -140.8036 -440.4794 -81.8396 71.3007 -22.4832 37.4801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021114 RMSD=1.172e-09 Dipole=1.1775462,0.923446,0.4773084 Quadrupole=17.8470843,1.9304229,-19.7775072,20.8303027,6.7714236,5.0207542 PG=C01 [X(B1F3H13O6)] 0 -0.4116710801 -0.2412421567 -0.4487654719 0 0.2385803532 -1.1253070703 0.4111133512 0 -1.3760000332 0.4934352864 0.2201900205 0 0.5232628972 0.6184161198 -1.0863005479 0 -1.046087213 -1.0590264961 -1.5506698232 0 -1.9984814919 -1.5889216585 -1.3063870222 0 2.0195500329 1.0363618859 -0.5434217433 0 1.7702447733 -1.1098999341 1.4962760389 0 3.0127300432 3.9771087799 1.4361257181 0 -3.1621344464 0.0338539632 1.0925887972 0 2.8776869701 1.0881502283 -0.0544876249 0 3.0690881901 2.0233523199 0.2821985341 0 -3.1365299737 -2.1307730306 -0.9833011 0 -3.5417125036 -1.6467955754 -0.2073539518 0 2.8621751254 0.3665160644 0.6988541266 0 -3.1452930612 -3.0788580598 -0.8088120864 0 3.438322301 3.4522588616 0.7491416545 0 4.170741678 3.968636121 0.393894445 0 2.6112310874 -0.6646325028 1.6961077637 0 3.2598478082 -1.3300751329 1.9518513202 0 -3.8372242296 -0.6571690462 1.0414917587 0 -4.6779011456 -0.2731217006 1.3108725574 0 -1.0869935486 -0.6064205307 -2.4026300939 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4117,-.2412,-.4488;.2386,-1.1253,.4111;-1.376,.4934,.2202;.5233,.6184,-1.0863;-1.0461,-1.059,-1.5507;-1.9985,-1.5889,-1.3064;2.0196,1.0364,-.5434;1.7702,-1.1099,1.4963;3.0127,3.9771,1.4361;-3.1621,.0339,1.0926;2.8777,1.0881,-.0545;3.0691,2.0234,.2822;-3.1365,-2.1308,-.9833;-3.5417,-1.6468,-.2074;2.8622,.3665,.6989;-3.1453,-3.0789,-.8088;3.4383,3.4523,.7491;4.1707,3.9686,.3939;2.6112,-.6646,1.6961;3.2598,-1.3301,1.9519;-3.8372,-.6572,1.0415;-4.6779,-.2731,1.3109;-1.087,-.6064,-2.4026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 656.0849828081 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) -0.0195208353 0.000000 1.394198 0.000000 1.384624 2.294264 0.000000 1.421114 2.316002 2.308622 0.000000 1.511770 2.345924 2.378009 2.343568 0.000000 2.251604 2.858180 2.655961 3.358567 1.116923 0.000000 2.748103 2.959021 3.522447 1.645683 3.847510 4.859918 0.000000 3.049346 1.877182 3.754722 3.348394 4.149481 4.720983 2.971357 0.000000 5.750984 5.897559 5.733710 4.882714 7.124437 7.975858 3.681441 5.236893 0.000000 3.164885 3.656901 2.040238 4.321044 3.557929 3.121310 5.525523 5.079321 7.334591 0.000000 3.569680 3.475782 4.303834 2.613159 4.716453 5.701840 0.989008 2.909076 3.253651 6.237529 0.000000 4.216442 4.235853 4.701415 3.213699 5.458492 6.422802 1.660521 3.602534 2.269777 6.591128 1.012223 0.000000 3.358707 3.787707 3.381468 4.578508 2.416712 1.301208 6.067075 5.591683 8.998513 2.999264 6.884400 7.574163 0.000000 3.439625 3.865885 3.074686 4.735795 2.894497 1.895464 6.183843 5.604240 8.791476 2.158359 6.979397 7.577093 1.000250 0.000000 3.521998 3.031762 4.267008 2.953090 4.729381 5.609876 1.643764 2.001998 3.688172 6.046321 1.043322 1.720907 6.711972 6.773803 0.000000 3.956562 4.093309 4.117101 5.215855 3.006117 1.944908 6.609166 5.775183 9.630559 3.647545 7.362693 8.114271 0.964048 1.603029 7.087548 0.000000 5.468033 5.595241 5.675573 4.460615 6.763931 7.693993 3.085481 4.914670 0.963610 7.441067 2.559129 1.547948 8.797743 8.696903 3.139472 9.403547 0.000000 6.279463 6.435095 6.547789 5.169048 7.501602 8.475655 3.755585 5.724435 1.557982 8.351153 3.189081 2.238358 9.617467 9.559107 3.844557 10.229274 0.963994 0.000000 3.730640 2.737317 4.406525 3.707778 4.906433 5.578417 2.873841 0.972344 4.666321 5.846697 2.491552 3.071487 6.508883 6.515100 1.456281 6.726119 4.304604 5.059151 0.000000 4.519797 3.397626 5.273986 4.529446 5.557175 6.191377 3.655783 1.573195 5.337906 6.621215 3.165321 3.750947 7.083070 7.143088 2.146292 7.190642 4.934479 5.597615 0.963806 0.000000 3.758760 4.150749 2.838318 5.016818 3.830305 3.124368 6.299349 5.644068 8.279743 0.967404 7.024055 7.447071 2.600436 1.620587 6.785815 3.125215 8.361007 9.270651 6.481601 7.186793 0.000000 4.614982 5.070264 3.560864 5.795980 4.690005 3.969971 7.071705 6.504856 8.787830 1.561868 7.797704 8.145416 3.330154 2.341563 7.591868 3.835897 8.948021 9.855549 7.309797 8.033422 0.962702 0.000000 2.099286 3.153338 2.858740 2.413685 0.965589 1.731435 3.975676 4.859915 7.249312 4.114938 4.909586 5.603305 2.922113 3.453587 5.114855 3.590237 6.847264 7.509692 5.520861 6.195177 4.407757 5.176467 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5613,.0207,.4247;-.2793,1.1044,-.4059;-.9884,-1.0753,-.3058;.5703,-.3128,1.2169;-1.6365,.4558,1.3943;-2.6846,.4886,1.0099;2.1492,.0035,.8772;1.2181,1.7942,-1.3035;4.6221,-2.1526,-.7929;-2.6566,-1.4884,-1.4053;2.9923,.3517,.4949;3.6309,-.391,.2397;-3.8914,.4466,.5251;-3.9264,-.1697,-.2619;2.7482,.9852,-.2973;-4.3083,1.2846,.2938;4.668,-1.4905,-.0942;5.5018,-1.6124,.374;2.1876,1.7852,-1.3774;2.4889,2.6742,-1.596;-3.5726,-1.185,-1.4745;-4.1027,-1.9125,-1.8158;-1.5775,.0354,2.2616; 1.4503275 0.3615656 0.3529845 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.42D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907472234782 -783.925893144341 -0.018420909559 -783.944478488354 -0.018585344013 -783.944663940183 -0.000185451829 -783.944675794191 -0.000011854008 -783.944676789648 -0.000000995457 -783.944676838502 -0.000000048854 -783.944676847970 -0.000000009468 -783.944676848022 -0.000000000052 -783.944676848 9 7.814140746263e+02 -3.159147889337e+03 9.377236758899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT783.900S Wed Jun 28 10:51:42 2023 -24.79699 -24.78386 -24.77655 -19.34151 -19.31095 -19.30487 -19.29745 -19.28887 -19.26552 -7.00001 -1.34435 -1.30459 -1.29465 -1.24484 -1.20936 -1.19191 -1.18356 -1.17513 -1.15049 -0.75960 -0.74825 -0.73676 -0.72797 -0.71423 -0.70611 -0.70359 -0.68236 -0.66574 -0.64539 -0.64142 -0.59884 -0.58711 -0.56870 -0.56155 -0.55414 -0.54908 -0.54133 -0.53883 -0.53248 -0.51971 -0.51146 -0.49883 -0.49826 -0.49345 -0.48740 -0.46065 -0.13539 -0.12273 -0.10436 -0.09447 -0.07879 -0.05663 -0.04918 -0.04465 -0.03271 -0.02195 -0.00612 0.00010 0.00338 0.00744 0.02016 0.02382 0.02875 0.03317 0.03384 0.04804 0.05018 0.05482 0.06375 0.06849 0.07168 0.07374 0.08141 0.08670 0.08985 0.09241 0.10610 0.11908 0.12605 0.13149 0.13437 0.13998 0.14396 0.14616 0.16320 0.16630 0.17176 0.17963 0.18133 0.19100 0.20228 0.20993 0.21547 0.22613 0.23527 0.24803 0.26447 0.27455 0.28249 0.29754 0.30747 0.31635 0.32456 0.33937 0.34395 0.34963 0.35079 0.36115 0.36643 0.37332 0.37677 0.38958 0.40183 0.40361 0.41396 0.42181 0.44311 0.45232 0.46074 0.46475 0.47810 0.49013 0.49843 0.51003 0.52099 0.54116 0.55372 0.56323 0.57178 0.58175 0.59670 0.59689 0.60784 0.63213 0.63578 0.65438 0.66595 0.67217 0.68212 0.68542 0.70527 0.72516 0.73506 0.74215 0.74794 0.76393 0.77189 0.77996 0.79129 0.81833 0.82613 0.83385 0.83602 0.85116 0.86269 0.86494 0.87629 0.88759 0.89273 0.89961 0.91314 0.92417 0.92620 0.93755 0.95331 0.96112 0.96498 0.97819 0.99021 0.99348 1.00193 1.01013 1.01525 1.02950 1.03871 1.04452 1.05310 1.06651 1.07827 1.07945 1.09867 1.10338 1.11093 1.11336 1.11936 1.13280 1.14161 1.15373 1.18007 1.18517 1.19036 1.20302 1.20633 1.21768 1.24001 1.25249 1.25451 1.26256 1.26675 1.27216 1.28879 1.30312 1.32217 1.32791 1.33663 1.34099 1.35583 1.36607 1.37363 1.38893 1.40353 1.41077 1.42414 1.43514 1.43771 1.45791 1.48062 1.49094 1.50409 1.52039 1.52649 1.54333 1.55532 1.55902 1.57185 1.58780 1.61576 1.63957 1.64735 1.65756 1.67324 1.68846 1.72513 1.76209 1.78637 1.80661 1.84289 1.86437 1.91550 1.96335 1.98319 2.00592 2.06161 2.08306 2.09963 2.12225 2.14796 2.19430 2.19865 2.34820 2.36506 2.43776 2.48885 2.54351 2.54361 2.56482 2.58156 2.58911 2.60109 2.63001 2.63632 2.65572 2.66350 2.69008 2.72590 2.75562 2.76932 2.80728 2.81486 2.85266 2.89093 2.95264 2.98225 3.01193 3.02721 3.05420 3.08100 3.08474 3.11172 3.11935 3.12278 3.14438 3.16291 3.16720 3.17463 3.19098 3.21280 3.23509 3.24963 3.26220 3.26554 3.27983 3.28463 3.29555 3.32145 3.33366 3.34989 3.36138 3.38117 3.38249 3.44217 3.45517 3.54004 3.60927 3.62391 3.65847 3.66349 3.67011 3.77311 3.81558 3.82015 3.83100 3.84916 3.84956 3.85116 3.91383 3.93729 3.94369 3.95416 3.97342 4.01137 4.08099 4.10083 4.11521 4.17520 4.18984 4.19853 4.20561 4.23236 4.34609 4.41066 4.44723 4.47248 4.48913 4.49915 4.52308 4.53725 4.54148 4.56194 4.58030 4.58652 4.60105 4.61240 4.61923 4.65285 4.66191 4.68052 4.70218 4.72310 4.73226 4.77368 4.80314 4.81036 4.82162 4.85446 4.86754 4.88449 4.89569 4.90657 4.93528 4.94553 4.96889 4.97685 4.98798 4.99410 5.03422 5.04730 5.06456 5.06810 5.07395 5.07578 5.09088 5.10242 5.11155 5.12595 5.13899 5.15328 5.18240 5.18780 5.22232 5.25182 5.26141 5.28589 5.29388 5.30156 5.30966 5.32553 5.32980 5.37296 5.38879 5.39220 5.40551 5.42688 5.45393 5.46639 5.47020 5.53219 5.56239 5.57926 5.59997 5.61564 5.62563 5.64076 5.64806 5.65212 5.68979 5.69453 5.77497 5.98595 6.26610 6.32298 6.36091 6.37173 6.41694 6.45941 6.50868 6.51414 6.51792 6.52250 6.52770 6.54188 6.56591 6.57139 6.59113 6.62395 6.64797 6.69100 6.75166 6.75520 6.76315 6.79617 6.83134 6.84655 6.85602 6.86089 6.87782 6.89555 6.90580 6.91253 6.95851 6.97259 7.02522 7.04290 7.10299 7.21009 7.22895 7.29888 7.31976 7.35059 7.55619 7.89658 7.91306 14.16017 14.17309 14.20271 14.22136 14.23141 14.23304 14.24060 14.25397 14.26923 14.27683 14.28017 14.29761 14.29997 14.30422 14.31418 14.34155 14.37517 14.43361 14.51980 14.52505 14.53441 14.54965 14.61938 14.66273 14.75911 14.80795 14.85221 14.89395 14.92144 14.94352 15.86251 19.19888 19.20918 19.21750 19.23474 19.24550 19.25422 19.26980 19.29385 19.33923 19.39978 19.40271 19.43666 19.46257 19.50407 19.51284 49.78949 49.84392 49.84744 49.88361 49.89118 49.97700 66.84273 66.93027 66.95852 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 1.184270 -0.426189 -0.447508 -0.405002 -0.870883 0.674319 0.404482 0.380833 0.252608 0.334117 -0.682736 0.563005 -0.669480 0.482970 0.584157 0.256356 -0.494850 0.258700 -0.609490 0.269392 -0.576128 0.264297 0.272761 1.00000 3.8256 -0.6406 -0.6599 3.9346 22.7924 -37.5049 -49.2855 -7.4749 -1.8899 0.7404 44.1250 -16.1722 -27.9528 -7.4749 -1.8899 0.7404 135.1141 6.0153 11.1200 28.3692 -74.0364 -28.2026 -8.1760 -5.9886 -34.3479 -24.0802 -810.5427 -293.6850 -324.6878 -429.7355 141.0010 22.0203 -13.6860 -18.0715 2.2110 -147.4980 -434.7158 -82.6399 69.2845 -22.6483 37.2061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF29 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446768 RMSD=8.892e-09 Dipole=1.1794176,0.8939397,0.4540475 Quadrupole=17.8912241,1.612434,-19.5036581,20.9165438,6.7829142,4.9452912 PG=C01 [X(B1F3H13O6)] 0 -0.4116710801 -0.2412421567 -0.4487654719 0 0.2385803532 -1.1253070703 0.4111133512 0 -1.3760000332 0.4934352864 0.2201900205 0 0.5232628972 0.6184161198 -1.0863005479 0 -1.046087213 -1.0590264961 -1.5506698232 0 -1.9984814919 -1.5889216585 -1.3063870222 0 2.0195500329 1.0363618859 -0.5434217433 0 1.7702447733 -1.1098999341 1.4962760389 0 3.0127300432 3.9771087799 1.4361257181 0 -3.1621344464 0.0338539632 1.0925887972 0 2.8776869701 1.0881502283 -0.0544876249 0 3.0690881901 2.0233523199 0.2821985341 0 -3.1365299737 -2.1307730306 -0.9833011 0 -3.5417125036 -1.6467955754 -0.2073539518 0 2.8621751254 0.3665160644 0.6988541266 0 -3.1452930612 -3.0788580598 -0.8088120864 0 3.438322301 3.4522588616 0.7491416545 0 4.170741678 3.968636121 0.393894445 0 2.6112310874 -0.6646325028 1.6961077637 0 3.2598478082 -1.3300751329 1.9518513202 0 -3.8372242296 -0.6571690462 1.0414917587 0 -4.6779011456 -0.2731217006 1.3108725574 0 -1.0869935486 -0.6064205307 -2.4026300939