Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF28 water EM64L-G16RevC.01 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5584;-2.6691,.8541,-.7902;-3.0589,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3102,-.5739,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142604/Gau-10836.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142604/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4301 1.4002 1.3895 1.4558 1.6941 1.397 0.9641 0.9859 1.063 0.9651 0.9653 0.9648 0.9695 1.0429 1.0388 1.0383 1.4696 1.4617 1.4805 0.9657 0.9654 0.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6352 109.1475 110.6561 110.1475 110.9036 108.3404 119.5367 124.003 114.2705 111.7122 108.0174 108.4521 107.5561 108.5972 106.1397 109.6354 108.3438 104.7221 108.4208 108.9449 104.8458 106.676 108.5483 104.6334 103.1381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2975 180.2754 178.5818 175.5781 181.0328 180.4996 179.4596 180.4995 179.0562 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -40.3255 79.2102 -161.6548 -90.3287 52.2024 150.2934 -67.1755 29.2927 171.8238 125.5195 9.1968 -134.5491 -18.5025 81.8647 -162.0887 113.4745 0.9239 -130.2716 117.1778 -151.3048 95.6552 -35.5669 -148.6069 -97.7902 12.1806 146.1209 -103.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 648.9159519411 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= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 85 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00230 0.00260 0.00367 0.00510 0.00925 0.01573 0.02014 0.02283 0.02387 0.02720 0.03180 0.03300 0.03552 0.04070 0.04404 0.05071 0.05388 0.05629 0.05769 0.06072 0.06629 0.07322 0.07880 0.09195 0.09614 0.10037 0.11180 0.11644 0.11991 0.12450 0.13032 0.13479 0.14442 0.14759 0.15674 0.16032 0.16329 0.16411 0.17788 0.19296 0.20651 0.28693 0.32328 0.37118 0.38708 0.40287 0.40876 0.42271 0.44545 0.47792 0.49613 0.50390 0.54265 0.54590 0.54824 0.55046 0.56152 0.57771 0.60530 0.68114 1.08484 2.89917 -1.18435933e-07 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 2.72008 2.68010 2.67206 2.73415 3.22447 2.74299 1.82553 1.86383 1.98775 1.82748 1.82781 1.82709 1.83444 1.95859 1.94340 1.95367 2.87242 2.84289 2.85471 1.82761 1.84001 1.84012 1.88140 1.88326 1.93944 1.90713 1.95094 1.90027 2.09252 2.02938 1.96593 1.93143 1.89664 1.83771 1.89719 1.89918 1.83239 1.91633 1.94014 1.83839 1.94565 1.93925 1.84052 1.75156 1.94375 1.84289 1.77177 2.90782 3.03608 3.13657 2.97023 2.99476 3.13628 3.13640 3.10896 3.15698 3.11211 -0.94987 1.10789 -3.09322 -1.11972 1.13557 3.06074 -0.96716 0.95216 -3.07574 2.36685 0.36831 -2.40296 -0.39147 1.60997 -2.66172 1.87064 -0.04139 -2.41410 1.95706 -1.81879 2.41301 0.18162 -1.86976 -1.89618 0.03583 2.38065 -1.97053 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00006 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00009 -0.00001 0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00015 0.00005 -0.00004 -0.00005 -0.00071 0.00003 -0.00000 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00013 0.00001 0.00001 0.00004 -0.00043 -0.00005 -0.00000 0.00003 0.00000 -0.00009 -0.00002 0.00004 0.00001 -0.00002 0.00008 0.00007 0.00007 -0.00001 0.00011 -0.00001 0.00007 0.00009 -0.00010 -0.00006 0.00016 -0.00009 0.00000 -0.00005 -0.00001 0.00010 -0.00003 0.00005 0.00000 0.00014 0.00036 -0.00009 -0.00012 -0.00001 -0.00031 0.00000 -0.00011 -0.00007 -0.00012 -0.00018 0.00000 -0.00005 0.00006 -0.00031 -0.00010 -0.00021 0.00000 -0.00026 -0.00005 0.00043 0.00020 0.00031 0.00046 0.00021 0.00036 -0.00017 -0.00025 -0.00009 -0.00017 0.00011 0.00016 0.00005 0.00010 -0.00018 -0.00013 -0.00000 0.00005 0.00000 0.00004 -0.00003 -0.00005 -0.00046 0.00023 -0.00000 0.00003 -0.00014 -0.00001 0.00001 -0.00002 0.00003 0.00005 -0.00004 -0.00002 0.00019 -0.00026 0.00007 -0.00000 -0.00003 0.00001 -0.00006 -0.00001 -0.00002 0.00005 -0.00001 0.00004 -0.00027 -0.00003 -0.00002 0.00003 0.00003 -0.00006 -0.00010 -0.00002 0.00000 -0.00016 0.00004 -0.00001 -0.00013 0.00024 -0.00004 -0.00018 0.00010 0.00003 -0.00007 0.00019 0.00014 0.00030 0.00014 0.00009 -0.00044 -0.00010 0.00017 0.00006 0.00005 0.00011 0.00014 0.00017 -0.00013 -0.00013 -0.00004 -0.00004 -0.00013 -0.00013 -0.00052 -0.00029 0.00004 -0.00006 0.00009 0.00000 0.00006 0.00010 0.00004 0.00008 0.00000 0.00016 -0.00003 0.00013 0.00018 0.00022 0.00024 0.00029 0.00015 0.00009 -0.00007 -0.00010 -0.00117 0.00026 -0.00001 0.00008 -0.00010 -0.00001 -0.00000 -0.00001 0.00000 0.00017 -0.00003 -0.00000 0.00023 -0.00069 0.00001 -0.00000 -0.00001 0.00001 -0.00015 -0.00003 0.00002 0.00006 -0.00003 0.00012 -0.00020 0.00004 -0.00003 0.00014 0.00002 0.00001 -0.00001 -0.00012 -0.00005 0.00000 -0.00005 -0.00001 -0.00018 0.00023 0.00006 -0.00021 0.00015 0.00003 0.00007 0.00055 0.00005 0.00018 0.00013 -0.00023 -0.00044 -0.00021 0.00010 -0.00006 -0.00013 0.00011 0.00009 0.00023 -0.00044 -0.00023 -0.00025 -0.00004 -0.00039 -0.00018 -0.00009 -0.00008 0.00035 0.00040 0.00030 0.00036 -0.00011 -0.00015 -0.00004 -0.00008 0.00011 0.00032 0.00002 0.00023 -0.00001 0.00009 0.00024 0.00034 2.72023 2.68019 2.67198 2.73405 3.22330 2.74325 1.82552 1.86392 1.98765 1.82748 1.82781 1.82708 1.83445 1.95876 1.94337 1.95367 2.87265 2.84220 2.85472 1.82761 1.84000 1.84013 1.88125 1.88323 1.93946 1.90719 1.95092 1.90040 2.09233 2.02942 1.96590 1.93157 1.89666 1.83773 1.89717 1.89907 1.83234 1.91633 1.94009 1.83838 1.94547 1.93948 1.84058 1.75135 1.94391 1.84292 1.77184 2.90837 3.03612 3.13675 2.97035 2.99454 3.13583 3.13619 3.10906 3.15692 3.11198 -0.94976 1.10798 -3.09299 -1.12016 1.13534 3.06049 -0.96719 0.95177 -3.07592 2.36675 0.36822 -2.40261 -0.39107 1.61027 -2.66137 1.87053 -0.04154 -2.41414 1.95698 -1.81868 2.41333 0.18164 -1.86953 -1.89619 0.03592 2.38089 -1.97019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000020 0.001405 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.816320e-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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4394 1.4182 1.414 1.4468 1.7063 1.4515 0.966 0.9863 1.0519 0.9671 0.9672 0.9669 0.9707 1.0364 1.0284 1.0338 1.52 1.5044 1.5106 0.9671 0.9737 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7963 107.9028 111.1219 109.2705 111.7809 108.8776 119.8929 116.2751 112.6395 110.6625 108.6694 105.2933 108.7008 108.8153 104.9882 109.7975 111.1616 105.3318 111.4776 111.1106 105.4541 100.3569 111.3689 105.59 101.5147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.6058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9544 179.7124 170.1815 171.5873 179.6953 179.7026 178.1303 180.8816 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -54.4238 63.4773 -177.2285 -64.1552 65.0634 175.3675 -55.414 54.5545 -176.227 135.6102 21.1025 -137.6795 -22.4297 92.2446 -152.5055 107.1796 -2.3715 -138.3177 112.1312 -104.2091 138.2553 10.4061 -107.1295 -108.6434 2.0528 136.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192675703 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4975,-.0466,.548;-.0182,.8518,-.438;-.3774,-.0246,1.6409;.5598,-1.3263,.0104;1.8402,.3475,.9495;-1.6866,.9063,-.7269;3.0065,-.11,.3313;3.375,-2.3918,-2.3407;-4.4947,3.0987,-.1715;-3.4374,-1.483,.8832;3.889,-.473,-.1371;4.5171,-.7214,.5583;-2.6691,.8541,-.7902;-3.059,1.8115,-.6872;3.649,-1.338,-.6679;-2.9786,.2638,.0059;-3.6118,3.1667,-.5559;-3.7565,3.5244,-1.4412;3.2791,-2.5516,-1.3938;2.3315,-2.6771,-1.2588;-3.3103,-.574,1.1806;-2.4812,-.5933,1.6778;1.9183,1.2695,1.2204; 0.000000 1.430063 0.000000 1.400169 2.284466 0.000000 1.389480 2.297659 2.287213 0.000000 1.455821 2.373461 2.352546 2.307183 0.000000 2.702510 1.694069 2.861290 3.251859 3.944757 0.000000 2.519121 3.265871 3.629496 2.751083 1.397048 4.917101 0.000000 4.703677 5.065082 5.961325 3.819453 4.548072 6.253119 3.532955 0.000000 5.944133 5.015844 5.476500 6.720302 6.996945 3.605658 8.174179 9.837871 0.000000 4.202251 4.345911 3.473337 4.094365 5.586415 3.371385 6.611563 7.591307 4.818959 0.000000 3.486133 4.136636 4.643748 3.439920 2.459945 5.773837 1.062963 2.966775 9.112873 7.465660 0.000000 4.075873 4.902745 5.061031 4.040572 2.908848 6.541195 1.645376 3.535373 9.815249 7.997448 0.969475 0.000000 3.553748 2.674122 3.454555 3.977573 4.859726 0.985884 5.865100 7.033561 2.958703 2.975339 6.722764 7.479437 0.000000 4.198364 3.198288 3.997713 4.840231 5.368785 1.644465 6.443537 7.861120 1.996098 3.669152 7.334498 8.084767 1.038789 0.000000 3.616395 4.277480 4.823685 3.162826 2.954464 5.788723 1.708551 1.995950 9.287176 7.255618 1.042853 1.623992 6.688711 7.410571 0.000000 3.531822 3.050676 3.085884 3.879338 4.911092 1.618366 6.005616 7.275133 3.219722 2.007843 6.908489 7.580374 1.038289 1.697643 6.851704 0.000000 5.332008 4.276312 5.046960 6.157172 6.319735 2.974106 7.438186 9.104861 0.965324 4.870424 8.347748 9.079581 2.508327 1.469568 8.545483 3.023787 0.000000 5.899559 4.703593 5.789006 6.653339 6.865207 3.413065 7.879641 9.309583 1.529141 5.529759 8.725399 9.511950 2.955748 1.997284 8.892833 3.651065 0.965716 0.000000 4.216969 4.834120 5.381918 3.296593 3.995773 6.087673 3.001877 0.965081 9.687732 7.172002 2.504317 2.948355 6.880697 7.726986 1.461672 7.003207 8.993663 9.296181 0.000000 3.680717 4.318296 4.773065 2.564037 3.777094 5.410025 3.094171 1.529971 9.007722 6.268465 2.922683 3.450181 6.139586 7.037786 1.969350 6.200457 8.364627 8.692213 0.965401 0.000000 3.895810 3.935696 3.019111 4.112520 5.237348 2.909614 6.390433 7.771529 4.088959 0.964849 7.319498 7.853436 2.516840 3.040051 7.241014 1.480450 4.135069 4.885597 7.345612 6.496377 0.000000 3.232366 3.554003 2.179582 3.544784 4.482212 2.943265 5.671101 7.326560 4.594019 1.528805 6.624756 7.088449 2.867292 3.421962 6.605822 1.943556 4.517215 5.320674 6.815495 6.010665 0.966919 0.000000 2.050092 2.583603 2.668705 3.169851 0.964139 4.113307 1.969239 5.311191 6.812500 6.031010 2.960193 3.340064 5.025832 5.357768 3.655185 5.144556 6.110399 6.661208 4.825616 4.679010 5.544153 4.799461 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:.4985,.0243,-.5389;-.2841,-.8796,.2458;-.3658,.6674,-1.4332;1.0979,.9552,.3007;1.5468,-.6905,-1.2527;-1.8162,-.4028,.789;2.8285,-.9116,-.7427;4.2198,.1201,2.3365;-5.2935,-1.1164,.1566;-2.5372,2.8363,.1932;3.805,-1.0644,-.3517;4.4437,-.8617,-1.0524;-2.69,-.0149,1.0298;-3.4369,-.678,.744;3.9609,-.3834,.4226;-2.776,.864,.4838;-4.4943,-1.6208,.3533;-4.7253,-2.1563,1.123;4.1481,.5901,1.4967;3.3255,1.0911,1.563;-2.802,2.0856,-.3521;-2.0618,1.9519,-.9597;1.2333,-1.4427,-1.768; 1.4310050 0.3501380 0.3356160 -24.65451 -24.64539 -24.64494 -19.18765 -19.18527 -19.16008 -19.15990 -19.15688 -19.13383 -6.85835 -1.20776 -1.16406 -1.15999 -1.09108 -1.09064 -1.04962 -1.04773 -1.04201 -1.01955 -0.59634 -0.58692 -0.58590 -0.58325 -0.57608 -0.55974 -0.55830 -0.55736 -0.53670 -0.51040 -0.50406 -0.45823 -0.45109 -0.43226 -0.42885 -0.42351 -0.41766 -0.40859 -0.39956 -0.39796 -0.39058 -0.37522 -0.36917 -0.36019 -0.35675 -0.35084 -0.33506 -0.00850 0.00809 0.02150 0.02723 0.04833 0.06559 0.07377 0.09418 0.10900 0.10994 0.11794 0.12706 0.13070 0.13780 0.14268 0.15068 0.15179 0.15540 0.16239 0.16899 0.17159 0.18068 0.18458 0.19196 0.19772 0.20305 0.20521 0.21932 0.22385 0.22803 0.24253 0.24610 0.24865 0.26138 0.27094 0.27695 0.28214 0.28678 0.29119 0.29279 0.30057 0.30754 0.31770 0.32638 0.33985 0.34328 0.35128 0.36622 0.36698 0.39147 0.39835 0.43366 0.43995 0.45559 0.46736 0.47847 0.48632 0.48837 0.49231 0.50240 0.50981 0.52822 0.53163 0.53635 0.54059 0.56168 0.57484 0.59914 0.60667 0.62249 0.63445 0.65631 0.66806 0.77052 0.89067 0.89525 0.90509 0.91109 0.92929 0.94308 0.95729 0.96242 0.97774 0.98720 1.00104 1.00648 1.01083 1.02917 1.04227 1.04543 1.08205 1.09146 1.10347 1.15779 1.17399 1.17960 1.21046 1.22871 1.26008 1.26293 1.27303 1.29130 1.29809 1.30673 1.33442 1.34552 1.36510 1.37005 1.37909 1.39256 1.40099 1.40679 1.42686 1.43413 1.43754 1.44569 1.45168 1.47010 1.48232 1.49334 1.51644 1.57301 1.59991 1.60173 1.62172 1.63024 1.64883 1.66206 1.67779 1.68709 1.74062 1.76716 1.80734 1.83488 1.85213 1.88126 1.92190 1.94654 1.95997 1.96636 1.98636 1.99655 2.01761 2.02225 2.04352 2.05710 2.07069 2.12150 2.13040 2.22427 2.23883 2.27834 2.29853 2.34615 2.35685 2.40217 2.45649 2.54276 2.55525 2.59400 2.60258 2.61192 2.62291 2.65601 2.67135 2.74815 2.75983 2.79467 2.79521 2.81958 3.09613 3.10088 3.12076 3.13701 3.14836 3.15608 3.17630 3.19341 3.25020 3.25905 3.26495 3.27968 3.28141 3.28594 3.29728 3.31105 3.46569 3.49629 3.50682 3.63714 3.68436 3.71126 3.77085 3.78655 3.80087 3.81316 3.81471 3.82481 3.83703 3.84305 3.85587 3.86371 3.87269 3.87785 3.88351 3.90168 3.92056 3.97110 3.98134 4.09592 4.23664 4.25621 4.38434 4.64320 4.66438 4.94311 4.94582 4.95893 5.00466 5.06831 5.10623 5.26434 5.33243 5.35550 5.37892 5.52773 5.57550 5.58143 5.58672 5.68463 5.71544 5.80027 5.85914 6.27991 6.30905 6.35763 6.39552 6.42945 6.47132 6.53436 6.57678 6.63920 14.56197 49.83140 49.83732 49.86562 49.88269 49.89479 49.93100 66.82855 66.83127 66.83786 1-A. -1.4819 -2.0518 3.6215 4.4183 33.5061 -46.8452 -47.8108 -0.5317 -9.4516 2.8405 53.8894 -26.4619 -27.4275 -0.5317 -9.4516 2.8405 -101.3802 21.6525 21.9136 -38.3347 -87.9091 59.5624 38.7992 -14.9650 9.1867 25.5647 -782.2513 -369.4605 -287.8632 209.4629 -273.5467 -12.5925 3.0069 69.6273 11.8349 -448.6098 -311.2309 -106.0665 -67.4474 -81.4903 6.4957 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:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; 0.000000 1.439404 0.000000 1.418248 2.308933 0.000000 1.413991 2.307070 2.309647 0.000000 1.446849 2.380379 2.372259 2.327357 0.000000 2.726083 1.706318 3.017227 3.105449 3.987606 0.000000 2.461645 2.962337 3.699640 2.819768 1.451529 4.587699 0.000000 4.010365 3.779836 5.337093 3.332674 4.271705 4.399281 3.441647 0.000000 5.737356 4.760676 5.342177 6.442727 6.833722 3.527416 7.668313 7.781291 0.000000 4.044290 4.285044 3.334573 3.819079 5.409112 3.432969 6.411109 6.403796 4.926833 0.000000 3.357549 3.648928 4.676003 3.448392 2.500000 5.172639 1.051874 3.031072 8.338814 7.164311 0.000000 4.009654 4.511298 5.234169 4.000900 2.979639 6.053988 1.643930 3.660960 9.234393 7.783197 0.970745 0.000000 3.540611 2.675553 3.576111 3.756417 4.881169 0.986298 5.533231 5.061705 3.042742 3.044798 6.110989 6.980237 0.000000 4.233823 3.209105 4.163656 4.663364 5.480229 1.638493 6.158450 5.824173 2.075454 3.711806 6.745059 7.647003 1.028401 0.000000 3.342553 3.564993 4.728181 3.056199 2.895294 4.868822 1.660045 2.060678 8.221261 6.782710 1.036439 1.631480 5.741713 6.461915 0.000000 3.447240 2.975471 3.127965 3.617261 4.860642 1.602817 5.713760 5.543814 3.278760 2.069118 6.401023 7.198376 1.033838 1.687197 6.059214 0.000000 5.452901 4.326645 5.293260 6.072050 6.557442 3.007077 7.239173 7.053400 0.967238 4.952775 7.818898 8.744930 2.548171 1.520021 7.637770 3.070815 0.000000 6.237054 5.087568 6.125151 6.722232 7.385522 3.640275 7.992295 7.455688 1.538042 5.395790 8.507641 9.447684 3.037360 2.079013 8.247989 3.596329 0.967132 0.000000 3.623613 3.746228 4.944978 2.823866 3.738176 4.587250 2.896940 0.967063 8.075896 6.234248 2.531758 3.026085 5.296163 6.127706 1.504395 5.620592 7.429342 7.912177 0.000000 2.879580 3.132806 4.113238 1.910635 3.273599 3.887918 2.813809 1.544378 7.414042 5.277142 2.811419 3.374421 4.562711 5.454422 1.933382 4.775587 6.829337 7.341558 0.973691 0.000000 3.639531 3.732632 2.815079 3.752081 4.999824 2.876318 6.083387 6.369937 4.146560 0.966854 6.893135 7.564042 2.537607 3.070477 6.615850 1.510647 4.232637 4.788747 6.236961 5.298614 0.000000 2.863989 3.230109 1.889629 3.110054 4.147529 2.843522 5.315973 6.023708 4.583997 1.545653 6.184993 6.804909 2.842205 3.447763 5.995917 1.953848 4.644066 5.323025 5.778384 4.837484 0.973750 0.000000 2.025492 2.655512 2.587501 3.185387 0.966028 4.269399 2.007418 5.025627 6.710459 5.839423 3.010103 3.464919 5.166682 5.610982 3.599241 5.161855 6.508492 7.391965 4.576553 4.163583 5.299676 4.440170 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:.6664,.751,-.3746;-.0333,-.4735,-.6627;-.2412,1.824,-.5651;1.0674,.7139,.9808;1.8419,.888,-1.207;-1.4951,-.8274,.1431;2.8847,-.1032,-1.0144;2.3914,-2.28,1.6054;-4.7281,-.9914,-1.2582;-2.4159,1.9358,1.9604;3.5953,-.8409,-.7751;4.4765,-.4336,-.7708;-2.3513,-.8033,.6322;-3.0962,-1.1508,.0142;3.3633,-1.1414,.1892;-2.51,.196,.8443;-4.175,-1.7015,-.9042;-4.7817,-2.2849,-.4278;2.8255,-1.4167,1.567;2.1057,-.7623,1.6079;-2.5541,1.694,1.0345;-1.7463,1.973,.5678;1.6255,.9775,-2.1442; 1.1833039 0.4302346 0.3950249 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= 303 303 303 303 303 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= 2.69D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 -5.83037018e-01 -8.07238826e-01 1.42481849e+00 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 0.007473393 0.003264409 0.001888938 -0.002286123 0.004275514 -0.005363771 -0.008295135 0.000085970 0.007771245 0.000693148 -0.009075029 -0.004513389 0.001775315 0.000767716 0.000710341 0.000448047 0.000164661 -0.000239190 -0.001142779 0.000504997 0.000132222 0.000767007 -0.000150784 -0.002886429 -0.002265714 0.000319458 0.002047275 -0.001423198 -0.003003281 -0.000695689 0.001331002 -0.001373750 -0.000763806 0.001120729 0.000374237 0.000183888 0.000511820 -0.000515097 0.000125170 0.000937023 -0.002228544 -0.000361671 0.000722488 0.001796827 0.001392966 0.000544859 0.001249471 -0.001721601 0.000280164 0.001320908 0.000294506 0.000228001 0.001570473 -0.002131487 0.000814444 -0.001048063 -0.000140503 -0.003416051 -0.000379813 0.001505274 -0.001634949 0.000586077 0.000473011 0.004101867 0.000826022 0.002128215 -0.001285358 0.000667619 0.000164485 0.009075029 0.002597977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017393667720 -784.017394909511 -0.000001241790 -784.017394906579 0.000000002931 -784.017394927337 -0.000000020757 -784.017394927711 -0.000000000375 -784.017394927718 -0.000000000007 -784.017394928 6 7.814072656960e+02 -3.180873510665e+03 9.480041780985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33656.800S Thu Jun 29 23:14:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.048067 -0.460732 -0.461705 -0.470813 -0.860691 0.396698 0.608451 0.341970 0.342108 0.330976 -0.635980 0.362987 -0.664024 0.563470 0.541039 0.522177 -0.634656 0.345936 -0.624179 0.349509 -0.617328 0.346746 0.329973 1.00000 -24.65729 -24.65501 -24.65445 -19.19687 -19.19276 -19.15690 -19.15302 -19.15167 -19.13855 -6.86841 -1.21030 -1.16703 -1.16620 -1.09821 -1.09590 -1.04370 -1.03986 -1.03706 -1.02421 -0.59882 -0.59651 -0.59028 -0.58301 -0.57939 -0.55710 -0.55615 -0.55542 -0.53836 -0.51249 -0.50673 -0.45608 -0.45187 -0.43480 -0.43071 -0.42610 -0.41718 -0.41270 -0.40411 -0.40206 -0.39699 -0.38217 -0.37456 -0.35592 -0.35217 -0.34912 -0.34041 -0.00927 0.01051 0.02161 0.02619 0.04998 0.06632 0.07942 0.09548 0.10985 0.11222 0.12074 0.12812 0.13215 0.13796 0.14396 0.14747 0.15488 0.16157 0.16791 0.17210 0.17849 0.18017 0.18987 0.19382 0.19514 0.19844 0.21229 0.21428 0.22622 0.23219 0.24131 0.24802 0.25023 0.26305 0.26688 0.27069 0.27527 0.28405 0.28791 0.29753 0.30193 0.30976 0.31555 0.33060 0.33441 0.33953 0.34449 0.37460 0.37914 0.39206 0.40645 0.43164 0.45547 0.46776 0.47220 0.48561 0.49066 0.49513 0.50153 0.50892 0.51395 0.51650 0.52495 0.53218 0.53547 0.53777 0.56519 0.60367 0.60702 0.61922 0.64341 0.67545 0.67650 0.75146 0.89434 0.90446 0.91729 0.92510 0.92977 0.94400 0.95772 0.96668 0.97867 0.98083 1.00140 1.00763 1.02482 1.04148 1.05015 1.05962 1.07725 1.08101 1.09410 1.16318 1.16976 1.19116 1.20621 1.22193 1.23678 1.24947 1.25941 1.27685 1.28922 1.31631 1.32659 1.34560 1.35760 1.36999 1.37456 1.38179 1.39666 1.40341 1.42433 1.43443 1.43812 1.44432 1.46269 1.46638 1.47085 1.49091 1.52919 1.56746 1.57838 1.58889 1.61562 1.63349 1.65952 1.66935 1.67640 1.71428 1.72189 1.74604 1.79704 1.82327 1.84065 1.87078 1.92391 1.93419 1.95777 1.96361 2.00016 2.00378 2.03273 2.04440 2.04658 2.09408 2.12508 2.17014 2.19664 2.21191 2.23044 2.25438 2.29374 2.36080 2.38733 2.40668 2.46306 2.53664 2.56181 2.56980 2.61366 2.62599 2.64876 2.68370 2.70479 2.72077 2.74393 2.78551 2.80630 2.81277 3.09645 3.10805 3.11785 3.12785 3.13302 3.14963 3.18426 3.19447 3.20793 3.24681 3.25141 3.27714 3.28019 3.28205 3.31288 3.32116 3.46821 3.48131 3.51105 3.64814 3.68072 3.70016 3.76746 3.79467 3.79746 3.81273 3.81826 3.82486 3.83294 3.84165 3.84699 3.85390 3.86263 3.86441 3.89112 3.89616 3.90648 3.95035 3.95671 4.08176 4.21285 4.21959 4.35554 4.64046 4.64657 4.93905 4.95563 4.96043 5.00855 5.09200 5.09864 5.26053 5.32410 5.34882 5.36872 5.51770 5.57837 5.59444 5.59914 5.65407 5.67906 5.75354 5.76082 6.28918 6.32046 6.36144 6.41165 6.44040 6.49235 6.55825 6.60448 6.63078 14.52555 49.82732 49.83232 49.86529 49.87932 49.89101 49.93294 66.82176 66.83217 66.83780 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 0.964631 -0.453683 -0.436618 -0.447787 -0.762604 0.380647 0.550330 0.333856 0.340190 0.334800 -0.591056 0.372282 -0.641094 0.572216 0.529272 0.526662 -0.645115 0.344549 -0.638211 0.341553 -0.646536 0.343722 0.327995 1.00000 -1.01761898e+00 -1.85047985e+00 -4.85007066e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5865 -4.7035 -0.1233 5.3692 19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744 47.6808 -24.8359 -22.8449 5.0078 -9.2554 -1.4744 -89.3581 -32.2454 -6.0687 -17.9219 -81.1143 -48.7861 -9.3199 18.3793 24.9439 -17.1973 -420.2262 -525.6242 -326.0196 343.8428 -18.1504 16.1765 -12.0071 -73.9809 4.1656 -341.8865 -394.4859 -140.3689 13.1320 -6.4557 -25.0596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0173949 5.835E-9 1.845E-5 31.3385668,-14.2824805,-17.0560862,-14.3575393,7.6648821,-1.4383081 C01 [X(B1F3H13O6)] -0.6258854 1.0535432 -1.7206076 0.000010242 -0.000031509 -0.000006698 -0.000021919 0.000003855 -0.000009830 -0.000014084 0.000012700 0.000007447 -0.000009781 0.000026051 0.000010758 -0.000014127 0.000024423 0.000029545 0.000037531 -0.000005099 0.000011368 0.000028472 -0.000015415 -0.000022189 -0.000001667 -0.000001357 0.000004223 -0.000013315 -0.000004251 0.000007470 -0.000000478 -0.000010094 -0.000009113 0.000005191 0.000056008 0.000020205 0.000010622 -0.000002905 0.000016596 0.000000731 -0.000017520 -0.000023594 -0.000007015 -0.000009106 0.000001256 -0.000048000 -0.000040254 -0.000010422 -0.000008215 0.000000421 -0.000001279 0.000008750 0.000018752 -0.000003446 -0.000003336 -0.000020684 -0.000009310 0.000051974 0.000024593 -0.000009439 0.000010447 0.000014079 0.000004257 -0.000023195 -0.000011672 -0.000008318 0.000016738 0.000000512 0.000005769 -0.000015567 -0.000011530 -0.000005254 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:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF28 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; Optimization basicity/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF28/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 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4394 1.4182 1.414 1.4468 1.7063 1.4515 0.966 0.9863 1.0519 0.9671 0.9672 0.9669 0.9707 1.0364 1.0284 1.0338 1.52 1.5044 1.5106 0.9671 0.9737 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7963 107.9028 111.1219 109.2705 111.7809 108.8776 119.8929 116.2751 112.6395 110.6625 108.6694 105.2933 108.7008 108.8153 104.9882 109.7975 111.1616 105.3318 111.4776 111.1106 105.4541 100.3569 111.3689 105.59 101.5147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.6058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9544 179.7124 170.1815 171.5873 179.6953 179.7026 178.1303 180.8816 178.3108 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -54.4238 63.4773 -177.2285 -64.1552 65.0634 175.3675 -55.414 54.5545 -176.227 135.6102 21.1025 -137.6795 -22.4297 92.2446 -152.5055 107.1796 -2.3715 -138.3177 112.1312 -104.2091 138.2553 10.4061 -107.1295 -108.6434 2.0528 136.4009 -112.9029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00155 0.00182 0.00293 0.00340 0.00548 0.00731 0.00902 0.01086 0.01210 0.01438 0.01516 0.01975 0.02095 0.02314 0.02430 0.02489 0.02707 0.02778 0.02876 0.03010 0.03545 0.03795 0.03975 0.04074 0.04110 0.04244 0.04842 0.05660 0.05783 0.06312 0.07183 0.07689 0.07874 0.08292 0.08537 0.08857 0.09114 0.09470 0.09627 0.10772 0.13734 0.17121 0.19198 0.24600 0.25780 0.29549 0.31061 0.34085 0.34582 0.35796 0.38526 0.44217 0.48595 0.48632 0.50922 0.52081 0.52105 0.52235 0.52243 0.52259 0.73419 0.78400 Angle between quadratic step and forces= 69.96 degrees. 1 2 3 0.00149020 0.00000144 0.00000000 0.00000065 0.00000010 0.00000010 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 2.72008 2.68010 2.67206 2.73415 3.22447 2.74299 1.82553 1.86383 1.98775 1.82748 1.82781 1.82709 1.83444 1.95859 1.94340 1.95367 2.87242 2.84289 2.85471 1.82761 1.84001 1.84012 1.88140 1.88326 1.93944 1.90713 1.95094 1.90027 2.09252 2.02938 1.96593 1.93143 1.89664 1.83771 1.89719 1.89918 1.83239 1.91633 1.94014 1.83839 1.94565 1.93925 1.84052 1.75156 1.94375 1.84289 1.77177 2.90782 3.03608 3.13657 2.97023 2.99476 3.13628 3.13640 3.10896 3.15698 3.11211 -0.94987 1.10789 -3.09322 -1.11972 1.13557 3.06074 -0.96716 0.95216 -3.07574 2.36685 0.36831 -2.40296 -0.39147 1.60997 -2.66172 1.87064 -0.04139 -2.41410 1.95706 -1.81879 2.41301 0.18162 -1.86976 -1.89618 0.03583 2.38065 -1.97053 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00006 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00009 -0.00001 0.00006 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00012 -0.00013 -0.00026 -0.00295 0.00296 -0.00005 0.00024 -0.00103 0.00002 0.00003 0.00000 0.00004 0.00088 -0.00008 -0.00010 0.00062 -0.00305 0.00054 0.00002 0.00003 0.00004 -0.00023 -0.00020 0.00000 0.00009 0.00010 0.00022 -0.00087 -0.00020 -0.00015 0.00012 -0.00021 -0.00020 0.00003 -0.00016 -0.00001 -0.00044 -0.00022 -0.00006 -0.00121 0.00045 -0.00001 0.00024 0.00001 0.00002 -0.00055 0.00172 -0.00059 0.00017 0.00102 -0.00015 -0.00063 -0.00025 0.00004 -0.00018 -0.00027 0.00108 0.00095 0.00110 0.00061 0.00045 0.00083 0.00067 0.00050 0.00034 -0.00162 -0.00135 0.00061 0.00038 0.00100 0.00077 -0.00004 -0.00039 -0.00012 -0.00048 0.00004 0.00108 -0.00025 0.00080 0.00139 0.00113 0.00188 0.00161 0.00037 0.00012 -0.00013 -0.00026 -0.00295 0.00296 -0.00005 0.00024 -0.00103 0.00002 0.00003 0.00000 0.00004 0.00088 -0.00008 -0.00010 0.00062 -0.00305 0.00054 0.00002 0.00003 0.00004 -0.00023 -0.00020 0.00000 0.00009 0.00010 0.00022 -0.00087 -0.00020 -0.00015 0.00012 -0.00021 -0.00020 0.00003 -0.00016 -0.00001 -0.00044 -0.00022 -0.00006 -0.00121 0.00045 -0.00001 0.00024 0.00001 0.00002 -0.00055 0.00172 -0.00059 0.00017 0.00102 -0.00015 -0.00063 -0.00025 0.00004 -0.00018 -0.00027 0.00108 0.00095 0.00110 0.00061 0.00045 0.00083 0.00067 0.00050 0.00034 -0.00163 -0.00135 0.00061 0.00038 0.00100 0.00077 -0.00004 -0.00039 -0.00012 -0.00048 0.00004 0.00108 -0.00025 0.00080 0.00139 0.00113 0.00188 0.00161 2.72045 2.68022 2.67192 2.73389 3.22152 2.74595 1.82548 1.86407 1.98673 1.82750 1.82785 1.82709 1.83449 1.95947 1.94332 1.95357 2.87304 2.83984 2.85525 1.82763 1.84003 1.84016 1.88117 1.88306 1.93945 1.90722 1.95105 1.90049 2.09166 2.02918 1.96578 1.93154 1.89643 1.83751 1.89722 1.89902 1.83238 1.91589 1.93992 1.83833 1.94444 1.93970 1.84051 1.75179 1.94376 1.84291 1.77121 2.90954 3.03549 3.13675 2.97124 2.99461 3.13564 3.13615 3.10900 3.15680 3.11184 -0.94880 1.10884 -3.09212 -1.11911 1.13602 3.06157 -0.96649 0.95266 -3.07540 2.36522 0.36696 -2.40235 -0.39109 1.61097 -2.66096 1.87060 -0.04178 -2.41422 1.95658 -1.81876 2.41409 0.18137 -1.86897 -1.89479 0.03696 2.38252 -1.96891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000020 0.004102 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.483961e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.4535596538 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) -0.0206217037 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.439404 0.000000 1.418248 2.308933 0.000000 1.413991 2.307070 2.309647 0.000000 1.446849 2.380379 2.372259 2.327357 0.000000 2.726083 1.706318 3.017227 3.105449 3.987606 0.000000 2.461645 2.962337 3.699640 2.819768 1.451529 4.587699 0.000000 4.010365 3.779836 5.337093 3.332674 4.271705 4.399281 3.441647 0.000000 5.737356 4.760676 5.342177 6.442727 6.833722 3.527416 7.668313 7.781291 0.000000 4.044290 4.285044 3.334573 3.819079 5.409112 3.432969 6.411109 6.403796 4.926833 0.000000 3.357549 3.648928 4.676003 3.448392 2.500000 5.172639 1.051874 3.031072 8.338814 7.164311 0.000000 4.009654 4.511298 5.234169 4.000900 2.979639 6.053988 1.643930 3.660960 9.234393 7.783197 0.970745 0.000000 3.540611 2.675553 3.576111 3.756417 4.881169 0.986298 5.533231 5.061705 3.042742 3.044798 6.110989 6.980237 0.000000 4.233823 3.209105 4.163656 4.663364 5.480229 1.638493 6.158450 5.824173 2.075454 3.711806 6.745059 7.647003 1.028401 0.000000 3.342553 3.564993 4.728181 3.056199 2.895294 4.868822 1.660045 2.060678 8.221261 6.782710 1.036439 1.631480 5.741713 6.461915 0.000000 3.447240 2.975471 3.127965 3.617261 4.860642 1.602817 5.713760 5.543814 3.278760 2.069118 6.401023 7.198376 1.033838 1.687197 6.059214 0.000000 5.452901 4.326645 5.293260 6.072050 6.557442 3.007077 7.239173 7.053400 0.967238 4.952775 7.818898 8.744930 2.548171 1.520021 7.637770 3.070815 0.000000 6.237054 5.087568 6.125151 6.722232 7.385522 3.640275 7.992295 7.455688 1.538042 5.395790 8.507641 9.447684 3.037360 2.079013 8.247989 3.596329 0.967132 0.000000 3.623613 3.746228 4.944978 2.823866 3.738176 4.587250 2.896940 0.967063 8.075896 6.234248 2.531758 3.026085 5.296163 6.127706 1.504395 5.620592 7.429342 7.912177 0.000000 2.879580 3.132806 4.113238 1.910635 3.273599 3.887918 2.813809 1.544378 7.414042 5.277142 2.811419 3.374421 4.562711 5.454422 1.933382 4.775587 6.829337 7.341558 0.973691 0.000000 3.639531 3.732632 2.815079 3.752081 4.999824 2.876318 6.083387 6.369937 4.146560 0.966854 6.893135 7.564042 2.537607 3.070477 6.615850 1.510647 4.232637 4.788747 6.236961 5.298614 0.000000 2.863989 3.230109 1.889629 3.110054 4.147529 2.843522 5.315973 6.023708 4.583997 1.545653 6.184993 6.804909 2.842205 3.447763 5.995917 1.953848 4.644066 5.323025 5.778384 4.837484 0.973750 0.000000 2.025492 2.655512 2.587501 3.185387 0.966028 4.269399 2.007418 5.025627 6.710459 5.839423 3.010103 3.464919 5.166682 5.610982 3.599241 5.161855 6.508492 7.391965 4.576553 4.163583 5.299676 4.440170 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:.6664,.751,-.3746;-.0333,-.4735,-.6627;-.2412,1.824,-.5651;1.0674,.7139,.9808;1.8419,.888,-1.207;-1.4951,-.8274,.1431;2.8847,-.1032,-1.0144;2.3914,-2.28,1.6054;-4.7281,-.9914,-1.2582;-2.4159,1.9358,1.9604;3.5953,-.8409,-.7751;4.4765,-.4336,-.7708;-2.3513,-.8033,.6322;-3.0962,-1.1508,.0142;3.3633,-1.1414,.1892;-2.51,.196,.8443;-4.175,-1.7015,-.9042;-4.7817,-2.2849,-.4278;2.8255,-1.4167,1.567;2.1057,-.7623,1.6079;-2.5541,1.694,1.0345;-1.7463,1.973,.5678;1.6255,.9775,-2.1442; 1.1833039 0.4302346 0.3950249 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= 2.69D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017394927723 -784.017394928 1 7.814072634620e+02 -3.180873525024e+03 9.480041946918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.80D+01 8.87D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.47D+00 1.53D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.57D-02 1.84D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.75D-05 7.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.08D-08 3.03D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.20D-11 1.28D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.01D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.501 -0.803 77.798 -0.795 -1.114 76.644 75.855 -0.720 74.425 -0.740 -1.332 73.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3624.500S Thu Jun 29 23:22:32 2023 -24.65729 -24.65500 -24.65445 -19.19687 -19.19276 -19.15690 -19.15302 -19.15167 -19.13855 -6.86841 -1.21030 -1.16703 -1.16620 -1.09821 -1.09590 -1.04370 -1.03986 -1.03706 -1.02421 -0.59882 -0.59651 -0.59028 -0.58301 -0.57939 -0.55710 -0.55615 -0.55542 -0.53836 -0.51249 -0.50673 -0.45608 -0.45187 -0.43480 -0.43071 -0.42610 -0.41718 -0.41270 -0.40411 -0.40206 -0.39699 -0.38217 -0.37456 -0.35592 -0.35217 -0.34912 -0.34041 -0.00927 0.01051 0.02161 0.02619 0.04998 0.06632 0.07942 0.09548 0.10985 0.11222 0.12074 0.12812 0.13215 0.13796 0.14396 0.14747 0.15488 0.16157 0.16791 0.17210 0.17849 0.18017 0.18987 0.19382 0.19514 0.19844 0.21229 0.21428 0.22622 0.23219 0.24131 0.24802 0.25023 0.26305 0.26688 0.27069 0.27527 0.28405 0.28791 0.29753 0.30193 0.30976 0.31555 0.33060 0.33441 0.33953 0.34449 0.37460 0.37914 0.39206 0.40645 0.43164 0.45547 0.46776 0.47220 0.48561 0.49066 0.49513 0.50153 0.50892 0.51395 0.51650 0.52495 0.53218 0.53547 0.53777 0.56519 0.60367 0.60702 0.61922 0.64341 0.67545 0.67650 0.75146 0.89434 0.90446 0.91729 0.92510 0.92977 0.94400 0.95772 0.96668 0.97867 0.98083 1.00140 1.00763 1.02482 1.04148 1.05015 1.05962 1.07725 1.08101 1.09410 1.16318 1.16976 1.19116 1.20621 1.22193 1.23678 1.24947 1.25941 1.27685 1.28922 1.31631 1.32659 1.34560 1.35760 1.36999 1.37456 1.38179 1.39666 1.40341 1.42433 1.43443 1.43812 1.44432 1.46269 1.46638 1.47085 1.49091 1.52919 1.56746 1.57838 1.58889 1.61562 1.63349 1.65952 1.66935 1.67640 1.71428 1.72189 1.74604 1.79704 1.82327 1.84065 1.87078 1.92391 1.93419 1.95777 1.96361 2.00016 2.00378 2.03273 2.04440 2.04658 2.09408 2.12508 2.17014 2.19664 2.21191 2.23044 2.25438 2.29374 2.36080 2.38733 2.40668 2.46306 2.53664 2.56181 2.56980 2.61366 2.62599 2.64876 2.68370 2.70479 2.72077 2.74393 2.78551 2.80630 2.81277 3.09645 3.10805 3.11785 3.12785 3.13302 3.14963 3.18426 3.19447 3.20793 3.24681 3.25141 3.27714 3.28019 3.28205 3.31288 3.32116 3.46821 3.48131 3.51105 3.64814 3.68072 3.70016 3.76746 3.79467 3.79746 3.81273 3.81826 3.82486 3.83294 3.84165 3.84699 3.85390 3.86263 3.86441 3.89112 3.89616 3.90648 3.95035 3.95671 4.08176 4.21285 4.21959 4.35554 4.64046 4.64657 4.93905 4.95563 4.96043 5.00855 5.09200 5.09864 5.26053 5.32410 5.34882 5.36872 5.51770 5.57837 5.59444 5.59914 5.65407 5.67906 5.75354 5.76082 6.28918 6.32046 6.36144 6.41165 6.44040 6.49235 6.55825 6.60448 6.63078 14.52555 49.82732 49.83232 49.86529 49.87932 49.89101 49.93294 66.82176 66.83217 66.83781 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 0.964632 -0.453683 -0.436618 -0.447787 -0.762605 0.380647 0.550330 0.333856 0.340190 0.334800 -0.591057 0.372282 -0.641094 0.572216 0.529272 0.526662 -0.645115 0.344549 -0.638211 0.341553 -0.646536 0.343722 0.327995 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 0.964632 -0.453683 -0.436618 -0.447787 -0.434610 0.860827 0.838430 0.039623 0.037199 0.031986 1.00000 -1.01761916e+00 -1.85048003e+00 -4.85002122e-02 8.05014173e+01 -8.02872367e-01 7.77979366e+01 -7.94858975e-01 -1.11398630e+00 7.66438167e+01 -0.0008 -0.0004 0.0009 10.3050 14.6166 26.9541 31.1378 35.5488 42.5690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0173949 2.323E-9 1.845E-5 0.172647 0.1909578 -783.8264372 -783.825493 -783.8922021 31.338565,-14.2824786,-17.0560865,-14.3575401,7.6648808,-1.4383081 C01 [X(B1F3H13O6)] -0.6258857 1.0535429 -1.720608 2.5301387 0.0253654 0.0318632 -0.0925979 2.2219799 -0.0010596 0.0986792 -0.0272213 2.2538833 -0.9546527 0.1498476 -0.2688137 0.1822089 -0.859326 0.3231744 -0.3316082 0.3406595 -1.0106074 -1.1971785 -0.0040177 0.3557442 -0.0031614 -0.5845527 -0.0512112 0.3465933 -0.0374948 -0.9511269 -0.6568202 -0.0157141 0.0429498 0.0363889 -1.1738886 -0.283718 0.0657134 -0.297173 -0.7862328 -1.704027 -0.0585058 0.0632922 -0.0696487 -0.752082 -0.0666409 0.0442987 -0.0934447 -1.1272109 1.0083354 -0.0529005 0.2005219 -0.0120704 0.3625795 0.0315429 0.1501654 0.0077973 0.4816492 1.1557642 -0.2525447 -0.7134419 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0.000056017 0.000020212 0.000010621 -0.000002905 0.000016598 0.000000705 -0.000017510 -0.000023581 -0.000007009 -0.000009128 0.000001256 -0.000048012 -0.000040265 -0.000010432 -0.000008208 0.000000432 -0.000001303 0.000008772 0.000018759 -0.000003440 -0.000003351 -0.000020687 -0.000009330 0.000051986 0.000024593 -0.000009439 0.000010436 0.000014078 0.000004269 -0.000023219 -0.000011651 -0.000008313 0.000016774 0.000000515 0.000005776 -0.000015556 -0.000011502 -0.000005242 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:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.4535596538 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) -0.0206217037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439404 0.000000 1.418248 2.308933 0.000000 1.413991 2.307070 2.309647 0.000000 1.446849 2.380379 2.372259 2.327357 0.000000 2.726083 1.706318 3.017227 3.105449 3.987606 0.000000 2.461645 2.962337 3.699640 2.819768 1.451529 4.587699 0.000000 4.010365 3.779836 5.337093 3.332674 4.271705 4.399281 3.441647 0.000000 5.737356 4.760676 5.342177 6.442727 6.833722 3.527416 7.668313 7.781291 0.000000 4.044290 4.285044 3.334573 3.819079 5.409112 3.432969 6.411109 6.403796 4.926833 0.000000 3.357549 3.648928 4.676003 3.448392 2.500000 5.172639 1.051874 3.031072 8.338814 7.164311 0.000000 4.009654 4.511298 5.234169 4.000900 2.979639 6.053988 1.643930 3.660960 9.234393 7.783197 0.970745 0.000000 3.540611 2.675553 3.576111 3.756417 4.881169 0.986298 5.533231 5.061705 3.042742 3.044798 6.110989 6.980237 0.000000 4.233823 3.209105 4.163656 4.663364 5.480229 1.638493 6.158450 5.824173 2.075454 3.711806 6.745059 7.647003 1.028401 0.000000 3.342553 3.564993 4.728181 3.056199 2.895294 4.868822 1.660045 2.060678 8.221261 6.782710 1.036439 1.631480 5.741713 6.461915 0.000000 3.447240 2.975471 3.127965 3.617261 4.860642 1.602817 5.713760 5.543814 3.278760 2.069118 6.401023 7.198376 1.033838 1.687197 6.059214 0.000000 5.452901 4.326645 5.293260 6.072050 6.557442 3.007077 7.239173 7.053400 0.967238 4.952775 7.818898 8.744930 2.548171 1.520021 7.637770 3.070815 0.000000 6.237054 5.087568 6.125151 6.722232 7.385522 3.640275 7.992295 7.455688 1.538042 5.395790 8.507641 9.447684 3.037360 2.079013 8.247989 3.596329 0.967132 0.000000 3.623613 3.746228 4.944978 2.823866 3.738176 4.587250 2.896940 0.967063 8.075896 6.234248 2.531758 3.026085 5.296163 6.127706 1.504395 5.620592 7.429342 7.912177 0.000000 2.879580 3.132806 4.113238 1.910635 3.273599 3.887918 2.813809 1.544378 7.414042 5.277142 2.811419 3.374421 4.562711 5.454422 1.933382 4.775587 6.829337 7.341558 0.973691 0.000000 3.639531 3.732632 2.815079 3.752081 4.999824 2.876318 6.083387 6.369937 4.146560 0.966854 6.893135 7.564042 2.537607 3.070477 6.615850 1.510647 4.232637 4.788747 6.236961 5.298614 0.000000 2.863989 3.230109 1.889629 3.110054 4.147529 2.843522 5.315973 6.023708 4.583997 1.545653 6.184993 6.804909 2.842205 3.447763 5.995917 1.953848 4.644066 5.323025 5.778384 4.837484 0.973750 0.000000 2.025492 2.655512 2.587501 3.185387 0.966028 4.269399 2.007418 5.025627 6.710459 5.839423 3.010103 3.464919 5.166682 5.610982 3.599241 5.161855 6.508492 7.391965 4.576553 4.163583 5.299676 4.440170 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:.6664,.751,-.3746;-.0333,-.4735,-.6627;-.2412,1.824,-.5651;1.0674,.7139,.9808;1.8419,.888,-1.207;-1.4951,-.8274,.1431;2.8847,-.1032,-1.0144;2.3914,-2.28,1.6054;-4.7281,-.9914,-1.2582;-2.4159,1.9358,1.9604;3.5953,-.8409,-.7751;4.4765,-.4336,-.7708;-2.3513,-.8033,.6322;-3.0962,-1.1508,.0142;3.3633,-1.1414,.1892;-2.51,.196,.8443;-4.175,-1.7015,-.9042;-4.7817,-2.2849,-.4278;2.8255,-1.4167,1.567;2.1057,-.7623,1.6079;-2.5541,1.694,1.0345;-1.7463,1.973,.5678;1.6255,.9775,-2.1442; 1.1833039 0.4302346 0.3950249 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= 2.69D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017394927694 -784.017394928 1 7.814072647903e+02 -3.180873521633e+03 9.480041899720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66.500S Thu Jun 29 23:22:41 2023 -24.65729 -24.65501 -24.65445 -19.19687 -19.19276 -19.15690 -19.15302 -19.15167 -19.13855 -6.86841 -1.21030 -1.16703 -1.16620 -1.09821 -1.09590 -1.04370 -1.03986 -1.03706 -1.02421 -0.59882 -0.59651 -0.59028 -0.58301 -0.57939 -0.55710 -0.55615 -0.55542 -0.53836 -0.51249 -0.50673 -0.45608 -0.45187 -0.43480 -0.43071 -0.42610 -0.41718 -0.41270 -0.40411 -0.40206 -0.39699 -0.38217 -0.37456 -0.35592 -0.35217 -0.34912 -0.34041 -0.00927 0.01051 0.02161 0.02619 0.04998 0.06632 0.07942 0.09548 0.10985 0.11222 0.12074 0.12812 0.13215 0.13796 0.14396 0.14747 0.15488 0.16157 0.16791 0.17210 0.17849 0.18017 0.18987 0.19382 0.19514 0.19844 0.21229 0.21428 0.22622 0.23219 0.24131 0.24802 0.25023 0.26305 0.26688 0.27069 0.27527 0.28405 0.28791 0.29753 0.30193 0.30976 0.31555 0.33060 0.33441 0.33953 0.34449 0.37460 0.37914 0.39206 0.40645 0.43164 0.45547 0.46776 0.47220 0.48561 0.49066 0.49513 0.50153 0.50892 0.51395 0.51650 0.52495 0.53218 0.53547 0.53777 0.56519 0.60367 0.60702 0.61922 0.64341 0.67545 0.67650 0.75146 0.89434 0.90446 0.91729 0.92510 0.92977 0.94400 0.95772 0.96668 0.97867 0.98083 1.00140 1.00763 1.02482 1.04148 1.05015 1.05962 1.07725 1.08101 1.09410 1.16318 1.16976 1.19116 1.20621 1.22193 1.23678 1.24947 1.25941 1.27685 1.28922 1.31631 1.32659 1.34560 1.35760 1.36999 1.37456 1.38179 1.39666 1.40341 1.42433 1.43443 1.43812 1.44432 1.46269 1.46638 1.47085 1.49091 1.52919 1.56746 1.57838 1.58889 1.61562 1.63349 1.65952 1.66935 1.67640 1.71428 1.72189 1.74604 1.79704 1.82327 1.84065 1.87078 1.92391 1.93419 1.95777 1.96361 2.00016 2.00378 2.03273 2.04440 2.04658 2.09408 2.12508 2.17014 2.19664 2.21191 2.23044 2.25438 2.29374 2.36080 2.38733 2.40668 2.46306 2.53664 2.56181 2.56980 2.61366 2.62599 2.64876 2.68370 2.70479 2.72077 2.74393 2.78551 2.80630 2.81277 3.09645 3.10805 3.11785 3.12785 3.13302 3.14963 3.18426 3.19447 3.20793 3.24681 3.25141 3.27714 3.28019 3.28205 3.31288 3.32116 3.46821 3.48131 3.51105 3.64814 3.68072 3.70016 3.76746 3.79467 3.79746 3.81273 3.81826 3.82486 3.83294 3.84165 3.84699 3.85390 3.86263 3.86441 3.89112 3.89616 3.90648 3.95035 3.95671 4.08176 4.21285 4.21959 4.35554 4.64046 4.64657 4.93905 4.95563 4.96043 5.00855 5.09200 5.09864 5.26053 5.32410 5.34882 5.36872 5.51770 5.57837 5.59444 5.59914 5.65407 5.67906 5.75354 5.76082 6.28918 6.32046 6.36144 6.41165 6.44040 6.49235 6.55825 6.60448 6.63078 14.52555 49.82732 49.83232 49.86529 49.87932 49.89101 49.93294 66.82176 66.83217 66.83780 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 0.964631 -0.453683 -0.436618 -0.447787 -0.762604 0.380647 0.550330 0.333856 0.340190 0.334800 -0.591057 0.372282 -0.641094 0.572216 0.529272 0.526662 -0.645115 0.344549 -0.638211 0.341553 -0.646536 0.343722 0.327995 1.00000 -2.5865 -4.7034 -0.1233 5.3692 19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744 47.6808 -24.8359 -22.8449 5.0078 -9.2554 -1.4744 -89.3581 -32.2454 -6.0687 -17.9219 -81.1143 -48.7861 -9.3199 18.3793 24.9439 -17.1973 -420.2264 -525.6243 -326.0197 343.8428 -18.1504 16.1765 -12.0071 -73.9809 4.1656 -341.8865 -394.4859 -140.3689 13.1320 -6.4557 -25.0596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF28 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173949 RMSD=2.283e-09 Dipole=-0.6258855,1.053543,-1.7206075 Quadrupole=31.3385663,-14.2824805,-17.0560858,-14.3575401,7.6648818,-1.438308 PG=C01 [X(B1F3H13O6)] 0 0.604012942 -0.1780343437 0.9798941397 0 0.2485308452 0.7500192295 -0.0613711738 0 -0.3566281908 -0.055733723 2.016059098 0 0.5429949571 -1.4828912511 0.43860328 0 1.9464465821 0.0670064374 1.4607253387 0 -1.3160287905 0.7071938902 -0.7409598037 0 3.018705412 -0.1346509688 0.503369366 0 2.0678543105 -1.4656494191 -2.524709558 0 -3.8439228286 3.1504851899 -0.4533117811 0 -3.220778677 -1.4879800757 1.086172421 0 3.7246344988 -0.3438745664 -0.2478482494 0 4.4764037028 -0.8091214533 0.1530679266 0 -2.2761661022 0.587026893 -0.9319573819 0 -2.7115138622 1.5126149328 -1.0385816271 0 3.2448684619 -0.9892112922 -0.9017375257 0 -2.6581212737 0.1146917108 -0.0953980989 0 -3.3265134287 2.8897253978 -1.2278056722 0 -3.9497987983 2.9006235683 -1.9672244293 0 2.3418297827 -1.8896236376 -1.699849396 0 1.5500858982 -1.8904059801 -1.1330914929 0 -3.008578417 -0.5533210752 1.2134159266 0 -2.1508544265 -0.540074106 1.6742023247 0 2.0347874834 0.9249919691 1.8957733705 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.4535596538 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) -0.0206217037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439404 0.000000 1.418248 2.308933 0.000000 1.413991 2.307070 2.309647 0.000000 1.446849 2.380379 2.372259 2.327357 0.000000 2.726083 1.706318 3.017227 3.105449 3.987606 0.000000 2.461645 2.962337 3.699640 2.819768 1.451529 4.587699 0.000000 4.010365 3.779836 5.337093 3.332674 4.271705 4.399281 3.441647 0.000000 5.737356 4.760676 5.342177 6.442727 6.833722 3.527416 7.668313 7.781291 0.000000 4.044290 4.285044 3.334573 3.819079 5.409112 3.432969 6.411109 6.403796 4.926833 0.000000 3.357549 3.648928 4.676003 3.448392 2.500000 5.172639 1.051874 3.031072 8.338814 7.164311 0.000000 4.009654 4.511298 5.234169 4.000900 2.979639 6.053988 1.643930 3.660960 9.234393 7.783197 0.970745 0.000000 3.540611 2.675553 3.576111 3.756417 4.881169 0.986298 5.533231 5.061705 3.042742 3.044798 6.110989 6.980237 0.000000 4.233823 3.209105 4.163656 4.663364 5.480229 1.638493 6.158450 5.824173 2.075454 3.711806 6.745059 7.647003 1.028401 0.000000 3.342553 3.564993 4.728181 3.056199 2.895294 4.868822 1.660045 2.060678 8.221261 6.782710 1.036439 1.631480 5.741713 6.461915 0.000000 3.447240 2.975471 3.127965 3.617261 4.860642 1.602817 5.713760 5.543814 3.278760 2.069118 6.401023 7.198376 1.033838 1.687197 6.059214 0.000000 5.452901 4.326645 5.293260 6.072050 6.557442 3.007077 7.239173 7.053400 0.967238 4.952775 7.818898 8.744930 2.548171 1.520021 7.637770 3.070815 0.000000 6.237054 5.087568 6.125151 6.722232 7.385522 3.640275 7.992295 7.455688 1.538042 5.395790 8.507641 9.447684 3.037360 2.079013 8.247989 3.596329 0.967132 0.000000 3.623613 3.746228 4.944978 2.823866 3.738176 4.587250 2.896940 0.967063 8.075896 6.234248 2.531758 3.026085 5.296163 6.127706 1.504395 5.620592 7.429342 7.912177 0.000000 2.879580 3.132806 4.113238 1.910635 3.273599 3.887918 2.813809 1.544378 7.414042 5.277142 2.811419 3.374421 4.562711 5.454422 1.933382 4.775587 6.829337 7.341558 0.973691 0.000000 3.639531 3.732632 2.815079 3.752081 4.999824 2.876318 6.083387 6.369937 4.146560 0.966854 6.893135 7.564042 2.537607 3.070477 6.615850 1.510647 4.232637 4.788747 6.236961 5.298614 0.000000 2.863989 3.230109 1.889629 3.110054 4.147529 2.843522 5.315973 6.023708 4.583997 1.545653 6.184993 6.804909 2.842205 3.447763 5.995917 1.953848 4.644066 5.323025 5.778384 4.837484 0.973750 0.000000 2.025492 2.655512 2.587501 3.185387 0.966028 4.269399 2.007418 5.025627 6.710459 5.839423 3.010103 3.464919 5.166682 5.610982 3.599241 5.161855 6.508492 7.391965 4.576553 4.163583 5.299676 4.440170 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:.6664,.751,-.3746;-.0333,-.4735,-.6627;-.2412,1.824,-.5651;1.0674,.7139,.9808;1.8419,.888,-1.207;-1.4951,-.8274,.1431;2.8847,-.1032,-1.0144;2.3914,-2.28,1.6054;-4.7281,-.9914,-1.2582;-2.4159,1.9358,1.9604;3.5953,-.8409,-.7751;4.4765,-.4336,-.7708;-2.3513,-.8033,.6322;-3.0962,-1.1508,.0142;3.3633,-1.1414,.1892;-2.51,.196,.8443;-4.175,-1.7015,-.9042;-4.7817,-2.2849,-.4278;2.8255,-1.4167,1.567;2.1057,-.7623,1.6079;-2.5541,1.694,1.0345;-1.7463,1.973,.5678;1.6255,.9775,-2.1442; 1.1833039 0.4302346 0.3950249 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= 2.69D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017394927694 -784.017394928 1 7.814072647903e+02 -3.180873521633e+03 9.480041899720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1048.300S Thu Jun 29 23:25:10 2023 -24.65729 -24.65501 -24.65445 -19.19687 -19.19276 -19.15690 -19.15302 -19.15167 -19.13855 -6.86841 -1.21030 -1.16703 -1.16620 -1.09821 -1.09590 -1.04370 -1.03986 -1.03706 -1.02421 -0.59882 -0.59651 -0.59028 -0.58301 -0.57939 -0.55710 -0.55615 -0.55542 -0.53836 -0.51249 -0.50673 -0.45608 -0.45187 -0.43480 -0.43071 -0.42610 -0.41718 -0.41270 -0.40411 -0.40206 -0.39699 -0.38217 -0.37456 -0.35592 -0.35217 -0.34912 -0.34041 -0.00927 0.01051 0.02161 0.02619 0.04998 0.06632 0.07942 0.09548 0.10985 0.11222 0.12074 0.12812 0.13215 0.13796 0.14396 0.14747 0.15488 0.16157 0.16791 0.17210 0.17849 0.18017 0.18987 0.19382 0.19514 0.19844 0.21229 0.21428 0.22622 0.23219 0.24131 0.24802 0.25023 0.26305 0.26688 0.27069 0.27527 0.28405 0.28791 0.29753 0.30193 0.30976 0.31555 0.33060 0.33441 0.33953 0.34449 0.37460 0.37914 0.39206 0.40645 0.43164 0.45547 0.46776 0.47220 0.48561 0.49066 0.49513 0.50153 0.50892 0.51395 0.51650 0.52495 0.53218 0.53547 0.53777 0.56519 0.60367 0.60702 0.61922 0.64341 0.67545 0.67650 0.75146 0.89434 0.90446 0.91729 0.92510 0.92977 0.94400 0.95772 0.96668 0.97867 0.98083 1.00140 1.00763 1.02482 1.04148 1.05015 1.05962 1.07725 1.08101 1.09410 1.16318 1.16976 1.19116 1.20621 1.22193 1.23678 1.24947 1.25941 1.27685 1.28922 1.31631 1.32659 1.34560 1.35760 1.36999 1.37456 1.38179 1.39666 1.40341 1.42433 1.43443 1.43812 1.44432 1.46269 1.46638 1.47085 1.49091 1.52919 1.56746 1.57838 1.58889 1.61562 1.63349 1.65952 1.66935 1.67640 1.71428 1.72189 1.74604 1.79704 1.82327 1.84065 1.87078 1.92391 1.93419 1.95777 1.96361 2.00016 2.00378 2.03273 2.04440 2.04658 2.09408 2.12508 2.17014 2.19664 2.21191 2.23044 2.25438 2.29374 2.36080 2.38733 2.40668 2.46306 2.53664 2.56181 2.56980 2.61366 2.62599 2.64876 2.68370 2.70479 2.72077 2.74393 2.78551 2.80630 2.81277 3.09645 3.10805 3.11785 3.12785 3.13302 3.14963 3.18426 3.19447 3.20793 3.24681 3.25141 3.27714 3.28019 3.28205 3.31288 3.32116 3.46821 3.48131 3.51105 3.64814 3.68072 3.70016 3.76746 3.79467 3.79746 3.81273 3.81826 3.82486 3.83294 3.84165 3.84699 3.85390 3.86263 3.86441 3.89112 3.89616 3.90648 3.95035 3.95671 4.08176 4.21285 4.21959 4.35554 4.64046 4.64657 4.93905 4.95563 4.96043 5.00855 5.09200 5.09864 5.26053 5.32410 5.34882 5.36872 5.51770 5.57837 5.59444 5.59914 5.65407 5.67906 5.75354 5.76082 6.28918 6.32046 6.36144 6.41165 6.44040 6.49235 6.55825 6.60448 6.63078 14.52555 49.82732 49.83232 49.86529 49.87932 49.89101 49.93294 66.82176 66.83217 66.83780 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 0.964631 -0.453683 -0.436618 -0.447787 -0.762604 0.380647 0.550330 0.333856 0.340190 0.334800 -0.591057 0.372282 -0.641094 0.572216 0.529272 0.526662 -0.645115 0.344549 -0.638211 0.341553 -0.646536 0.343722 0.327995 1.00000 -2.5865 -4.7034 -0.1233 5.3692 19.9436 -52.5730 -50.5820 5.0078 -9.2554 -1.4744 47.6808 -24.8359 -22.8449 5.0078 -9.2554 -1.4744 -89.3581 -32.2454 -6.0687 -17.9219 -81.1143 -48.7861 -9.3199 18.3793 24.9439 -17.1973 -420.2264 -525.6243 -326.0197 343.8428 -18.1504 16.1765 -12.0071 -73.9809 4.1656 -341.8865 -394.4859 -140.3689 13.1320 -6.4557 -25.0596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF28 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173949 RMSD=2.283e-09 Dipole=-0.6258855,1.053543,-1.7206075 Quadrupole=31.3385663,-14.2824805,-17.0560858,-14.3575401,7.6648818,-1.438308 PG=C01 [X(B1F3H13O6)] 0 0.604012942 -0.1780343437 0.9798941397 0 0.2485308452 0.7500192295 -0.0613711738 0 -0.3566281908 -0.055733723 2.016059098 0 0.5429949571 -1.4828912511 0.43860328 0 1.9464465821 0.0670064374 1.4607253387 0 -1.3160287905 0.7071938902 -0.7409598037 0 3.018705412 -0.1346509688 0.503369366 0 2.0678543105 -1.4656494191 -2.524709558 0 -3.8439228286 3.1504851899 -0.4533117811 0 -3.220778677 -1.4879800757 1.086172421 0 3.7246344988 -0.3438745664 -0.2478482494 0 4.4764037028 -0.8091214533 0.1530679266 0 -2.2761661022 0.587026893 -0.9319573819 0 -2.7115138622 1.5126149328 -1.0385816271 0 3.2448684619 -0.9892112922 -0.9017375257 0 -2.6581212737 0.1146917108 -0.0953980989 0 -3.3265134287 2.8897253978 -1.2278056722 0 -3.9497987983 2.9006235683 -1.9672244293 0 2.3418297827 -1.8896236376 -1.699849396 0 1.5500858982 -1.8904059801 -1.1330914929 0 -3.008578417 -0.5533210752 1.2134159266 0 -2.1508544265 -0.540074106 1.6742023247 0 2.0347874834 0.9249919691 1.8957733705 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.604,-.178,.9799;.2485,.75,-.0614;-.3566,-.0557,2.0161;.543,-1.4829,.4386;1.9464,.067,1.4607;-1.316,.7072,-.741;3.0187,-.1347,.5034;2.0679,-1.4656,-2.5247;-3.8439,3.1505,-.4533;-3.2208,-1.488,1.0862;3.7246,-.3439,-.2478;4.4764,-.8091,.1531;-2.2762,.587,-.932;-2.7115,1.5126,-1.0386;3.2449,-.9892,-.9017;-2.6581,.1147,-.0954;-3.3265,2.8897,-1.2278;-3.9498,2.9006,-1.9672;2.3418,-1.8896,-1.6998;1.5501,-1.8904,-1.1331;-3.0086,-.5533,1.2134;-2.1509,-.5401,1.6742;2.0348,.925,1.8958; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 667.4535596538 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) -0.0206217037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439404 0.000000 1.418248 2.308933 0.000000 1.413991 2.307070 2.309647 0.000000 1.446849 2.380379 2.372259 2.327357 0.000000 2.726083 1.706318 3.017227 3.105449 3.987606 0.000000 2.461645 2.962337 3.699640 2.819768 1.451529 4.587699 0.000000 4.010365 3.779836 5.337093 3.332674 4.271705 4.399281 3.441647 0.000000 5.737356 4.760676 5.342177 6.442727 6.833722 3.527416 7.668313 7.781291 0.000000 4.044290 4.285044 3.334573 3.819079 5.409112 3.432969 6.411109 6.403796 4.926833 0.000000 3.357549 3.648928 4.676003 3.448392 2.500000 5.172639 1.051874 3.031072 8.338814 7.164311 0.000000 4.009654 4.511298 5.234169 4.000900 2.979639 6.053988 1.643930 3.660960 9.234393 7.783197 0.970745 0.000000 3.540611 2.675553 3.576111 3.756417 4.881169 0.986298 5.533231 5.061705 3.042742 3.044798 6.110989 6.980237 0.000000 4.233823 3.209105 4.163656 4.663364 5.480229 1.638493 6.158450 5.824173 2.075454 3.711806 6.745059 7.647003 1.028401 0.000000 3.342553 3.564993 4.728181 3.056199 2.895294 4.868822 1.660045 2.060678 8.221261 6.782710 1.036439 1.631480 5.741713 6.461915 0.000000 3.447240 2.975471 3.127965 3.617261 4.860642 1.602817 5.713760 5.543814 3.278760 2.069118 6.401023 7.198376 1.033838 1.687197 6.059214 0.000000 5.452901 4.326645 5.293260 6.072050 6.557442 3.007077 7.239173 7.053400 0.967238 4.952775 7.818898 8.744930 2.548171 1.520021 7.637770 3.070815 0.000000 6.237054 5.087568 6.125151 6.722232 7.385522 3.640275 7.992295 7.455688 1.538042 5.395790 8.507641 9.447684 3.037360 2.079013 8.247989 3.596329 0.967132 0.000000 3.623613 3.746228 4.944978 2.823866 3.738176 4.587250 2.896940 0.967063 8.075896 6.234248 2.531758 3.026085 5.296163 6.127706 1.504395 5.620592 7.429342 7.912177 0.000000 2.879580 3.132806 4.113238 1.910635 3.273599 3.887918 2.813809 1.544378 7.414042 5.277142 2.811419 3.374421 4.562711 5.454422 1.933382 4.775587 6.829337 7.341558 0.973691 0.000000 3.639531 3.732632 2.815079 3.752081 4.999824 2.876318 6.083387 6.369937 4.146560 0.966854 6.893135 7.564042 2.537607 3.070477 6.615850 1.510647 4.232637 4.788747 6.236961 5.298614 0.000000 2.863989 3.230109 1.889629 3.110054 4.147529 2.843522 5.315973 6.023708 4.583997 1.545653 6.184993 6.804909 2.842205 3.447763 5.995917 1.953848 4.644066 5.323025 5.778384 4.837484 0.973750 0.000000 2.025492 2.655512 2.587501 3.185387 0.966028 4.269399 2.007418 5.025627 6.710459 5.839423 3.010103 3.464919 5.166682 5.610982 3.599241 5.161855 6.508492 7.391965 4.576553 4.163583 5.299676 4.440170 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:.6664,.751,-.3746;-.0333,-.4735,-.6627;-.2412,1.824,-.5651;1.0674,.7139,.9808;1.8419,.888,-1.207;-1.4951,-.8274,.1431;2.8847,-.1032,-1.0144;2.3914,-2.28,1.6054;-4.7281,-.9914,-1.2582;-2.4159,1.9358,1.9604;3.5953,-.8409,-.7751;4.4765,-.4336,-.7708;-2.3513,-.8033,.6322;-3.0962,-1.1508,.0142;3.3633,-1.1414,.1892;-2.51,.196,.8443;-4.175,-1.7015,-.9042;-4.7817,-2.2849,-.4278;2.8255,-1.4167,1.567;2.1057,-.7623,1.6079;-2.5541,1.694,1.0345;-1.7463,1.973,.5678;1.6255,.9775,-2.1442; 1.1833039 0.4302346 0.3950249 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= 6.27D-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= 550 550 550 550 550 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022294402041 -784.055819064321 -0.033524662279 -784.055968307048 -0.000149242727 -784.056118243927 -0.000149936880 -784.056125820696 -0.000007576768 -784.056126623481 -0.000000802785 -784.056126643985 -0.000000020504 -784.056126651993 -0.000000008008 -784.056126652008 -0.000000000015 -784.056126652 9 7.812943685290e+02 -3.181075795693e+03 9.482806285692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1229.200S Thu Jun 29 23:27:44 2023 -24.65544 -24.65302 -24.65255 -19.19633 -19.19216 -19.15659 -19.15273 -19.15136 -19.13684 -6.85828 -1.20655 -1.16405 -1.16326 -1.09708 -1.09478 -1.04263 -1.03862 -1.03586 -1.02165 -0.59667 -0.59511 -0.58861 -0.58174 -0.57741 -0.55572 -0.55500 -0.55385 -0.53536 -0.50956 -0.50374 -0.45523 -0.45132 -0.43418 -0.42994 -0.42511 -0.41671 -0.41237 -0.40431 -0.40138 -0.39617 -0.38141 -0.37351 -0.35621 -0.35233 -0.34928 -0.33986 -0.01003 0.01010 0.02086 0.02544 0.04886 0.06425 0.07740 0.09346 0.10641 0.11000 0.11679 0.12376 0.12872 0.13434 0.14181 0.14522 0.15289 0.16012 0.16347 0.16851 0.17424 0.17784 0.18476 0.18935 0.19202 0.19536 0.20479 0.21056 0.21961 0.22410 0.23669 0.24079 0.24426 0.25283 0.25589 0.26165 0.26815 0.27849 0.28097 0.28213 0.29579 0.29800 0.30774 0.31635 0.32409 0.32618 0.33422 0.36226 0.37026 0.37716 0.38520 0.39323 0.40520 0.41338 0.43725 0.44763 0.46174 0.46482 0.47361 0.47953 0.48461 0.48889 0.49691 0.50681 0.51080 0.51412 0.52491 0.53258 0.53861 0.55868 0.56437 0.58108 0.59751 0.60547 0.61999 0.62525 0.63382 0.64395 0.65697 0.65900 0.67977 0.68768 0.70133 0.70794 0.71561 0.73475 0.76496 0.77351 0.78685 0.79453 0.80467 0.81146 0.81464 0.82215 0.83106 0.83689 0.85720 0.86893 0.88333 0.88484 0.89363 0.91952 0.92791 0.93453 0.94864 0.97011 0.98003 0.98735 0.99212 0.99832 1.00611 1.01972 1.02364 1.03075 1.03604 1.04722 1.06188 1.07127 1.08570 1.09862 1.11554 1.11869 1.12095 1.13049 1.13642 1.14075 1.15694 1.16060 1.18343 1.19381 1.20166 1.21294 1.21743 1.22489 1.22965 1.24749 1.25602 1.26774 1.27763 1.28883 1.29376 1.29745 1.31339 1.31887 1.33573 1.34542 1.35976 1.36706 1.37029 1.38496 1.39855 1.42070 1.43114 1.44706 1.45370 1.46367 1.47354 1.47763 1.49501 1.51454 1.51639 1.52202 1.53545 1.54450 1.55611 1.57075 1.58577 1.60211 1.61539 1.62274 1.63267 1.63843 1.65727 1.66636 1.67677 1.68619 1.70678 1.71070 1.72158 1.73666 1.74372 1.78933 1.79979 1.81722 1.84044 1.86091 1.89489 1.90942 1.92029 1.96582 1.98001 2.02683 2.06183 2.08576 2.16900 2.20231 2.20689 2.23664 2.24429 2.26708 2.28778 2.33056 2.35416 2.45087 2.51400 2.54529 2.58929 2.65912 2.66865 2.69274 2.69794 2.73124 2.74166 2.76117 2.76535 2.78560 2.79646 2.80209 2.85792 2.89130 2.92037 2.93696 2.98642 3.00511 3.03232 3.11196 3.13473 3.14838 3.16325 3.17052 3.18767 3.22664 3.24448 3.26156 3.27329 3.28062 3.29955 3.32090 3.33257 3.33928 3.35461 3.37465 3.38716 3.39959 3.42786 3.44349 3.45886 3.46249 3.48116 3.49724 3.50915 3.53342 3.55896 3.56746 3.59425 3.65223 3.70021 3.70652 3.73535 3.78391 3.85699 3.87889 3.90521 3.96445 3.98275 4.01101 4.01325 4.01581 4.06299 4.07552 4.10455 4.13377 4.13874 4.14850 4.17919 4.21130 4.23258 4.26895 4.28753 4.31915 4.33850 4.35343 4.37375 4.53124 4.54411 4.59064 4.59165 4.62651 4.65455 4.65707 4.67463 4.70178 4.71774 4.72909 4.74059 4.74829 4.77489 4.78193 4.79184 4.81981 4.84549 4.86472 4.88159 4.89325 4.91163 4.92906 4.94350 4.95675 4.98413 4.98967 5.02724 5.05161 5.07515 5.08001 5.08955 5.09462 5.10542 5.11148 5.11446 5.14012 5.15310 5.16289 5.17557 5.19043 5.21504 5.21813 5.24791 5.26212 5.27151 5.28683 5.29411 5.30152 5.35794 5.38359 5.39414 5.40081 5.40458 5.41681 5.44019 5.45041 5.46999 5.49493 5.50294 5.57393 5.57462 5.57675 5.59499 5.60530 5.62755 5.63464 5.65867 5.68632 5.71556 5.71681 5.73565 5.73837 5.75330 5.83124 5.85362 5.89137 5.93142 5.94318 6.14387 6.41404 6.43965 6.46450 6.52767 6.54188 6.57122 6.64333 6.64676 6.65268 6.65799 6.68181 6.69517 6.69767 6.70737 6.73572 6.75241 6.77725 6.78245 6.81761 6.86118 6.87809 6.92751 6.94261 6.96782 6.96933 6.99079 7.00713 7.01126 7.03100 7.06774 7.08312 7.09525 7.13508 7.15526 7.20701 7.31474 7.35500 7.38229 7.44395 7.45580 7.66383 8.04530 8.06257 14.35371 14.36221 14.37036 14.38031 14.38559 14.39077 14.39393 14.39540 14.40014 14.40817 14.41387 14.41692 14.43997 14.44855 14.45876 14.47028 14.47900 14.54210 14.64073 14.66056 14.66184 14.67670 14.81456 14.82218 14.90648 14.92855 14.96386 15.04326 15.04696 15.04857 16.02699 19.33429 19.34448 19.34953 19.36321 19.39102 19.40573 19.41276 19.42255 19.45298 19.52604 19.54214 19.55669 19.56906 19.62003 19.63960 49.93965 49.95855 49.98768 50.02700 50.03300 50.16095 66.97224 67.05658 67.05883 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 1.293736 -0.486137 -0.473244 -0.487442 -1.045563 0.427345 0.709404 0.298299 0.307548 0.299396 -0.713342 0.324197 -0.789290 0.668604 0.653676 0.653401 -0.629738 0.312778 -0.700559 0.389047 -0.714011 0.395038 0.306857 1.00000 -2.5150 -4.7782 -0.1422 5.4016 20.3051 -51.9909 -50.1246 4.6900 -9.0108 -1.3827 47.5752 -24.7207 -22.8545 4.6900 -9.0108 -1.3827 -85.2148 -32.5661 -5.8944 -18.0128 -80.9597 -47.3342 -8.8588 17.5990 24.2768 -17.1839 -427.8407 -523.7015 -324.7751 330.2843 -17.1303 16.6738 -11.8675 -71.8419 4.4248 -336.6069 -389.2183 -139.3500 13.3018 -5.9868 -25.4712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF28 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0561267 RMSD=7.394e-09 Dipole=-0.592401,1.0599521,-1.7440639 Quadrupole=31.2421195,-14.1922612,-17.0498583,-14.3734789,7.3639954,-1.4103038 PG=C01 [X(B1F3H13O6)] 0 0.604012942 -0.1780343437 0.9798941397 0 0.2485308452 0.7500192295 -0.0613711738 0 -0.3566281908 -0.055733723 2.016059098 0 0.5429949571 -1.4828912511 0.43860328 0 1.9464465821 0.0670064374 1.4607253387 0 -1.3160287905 0.7071938902 -0.7409598037 0 3.018705412 -0.1346509688 0.503369366 0 2.0678543105 -1.4656494191 -2.524709558 0 -3.8439228286 3.1504851899 -0.4533117811 0 -3.220778677 -1.4879800757 1.086172421 0 3.7246344988 -0.3438745664 -0.2478482494 0 4.4764037028 -0.8091214533 0.1530679266 0 -2.2761661022 0.587026893 -0.9319573819 0 -2.7115138622 1.5126149328 -1.0385816271 0 3.2448684619 -0.9892112922 -0.9017375257 0 -2.6581212737 0.1146917108 -0.0953980989 0 -3.3265134287 2.8897253978 -1.2278056722 0 -3.9497987983 2.9006235683 -1.9672244293 0 2.3418297827 -1.8896236376 -1.699849396 0 1.5500858982 -1.8904059801 -1.1330914929 0 -3.008578417 -0.5533210752 1.2134159266 0 -2.1508544265 -0.540074106 1.6742023247 0 2.0347874834 0.9249919691 1.8957733705