Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization basicity/ CONF109 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:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5579,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142173/Gau-29832.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142173/" 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/ CONF109 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 1.4295 1.3954 1.3892 1.4586 1.6601 1.3734 0.9646 0.9872 1.0725 0.9654 0.965 0.9658 0.9693 1.039 1.0398 1.0382 1.4679 1.4717 1.4769 0.9649 0.965 0.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.0519 108.4378 110.4043 110.3207 111.0541 108.5396 120.3852 124.3094 114.1836 111.6843 107.7675 108.527 107.4565 108.8602 106.2591 108.7477 108.4334 104.8664 108.0814 106.1393 104.8221 108.206 105.4796 104.6426 107.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.994 178.7827 178.123 177.1776 181.2278 180.8341 181.8413 178.5323 179.8226 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 -46.8977 72.6848 -168.5242 -88.1242 54.7017 152.0433 -65.1308 30.6048 173.4308 117.7594 2.3373 -112.0336 3.8373 104.0078 -140.1213 -5.8705 -117.9613 110.4556 -1.6352 37.8954 151.0942 153.5188 -93.2824 8.8409 119.6773 -107.6566 3.1798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 651.0514901956 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= 2.49D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 69 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00171 0.00252 0.00317 0.00451 0.00943 0.01414 0.01722 0.02110 0.02223 0.02547 0.02704 0.03556 0.03715 0.04052 0.04094 0.04564 0.04813 0.05137 0.05902 0.06122 0.06280 0.06883 0.07195 0.07490 0.08067 0.09000 0.10548 0.11179 0.11607 0.12342 0.12407 0.13087 0.13454 0.14119 0.15066 0.15429 0.16067 0.16188 0.17115 0.17241 0.17974 0.21165 0.25869 0.33031 0.35775 0.39181 0.40754 0.41723 0.42455 0.45786 0.48651 0.49407 0.53625 0.54297 0.54404 0.54538 0.54941 0.55213 0.55832 0.63532 0.79488 0.87883 -9.29924613e-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 2.72018 2.68142 2.67164 2.73342 3.22851 2.74480 1.82540 1.86367 1.98712 1.83968 1.82805 1.83997 1.83458 1.95947 1.94403 1.95171 2.87123 2.84215 2.86594 1.82787 1.82707 1.82699 1.87996 1.88380 1.94101 1.90589 1.95011 1.90166 2.07305 2.04045 1.96544 1.93354 1.89503 1.83679 1.89306 1.89852 1.83483 1.91607 1.94259 1.83771 1.93338 1.75538 1.84484 1.94511 1.76791 1.84413 1.95139 2.90016 3.04082 3.13011 2.95807 2.98369 3.12949 3.13847 3.18746 3.10447 3.17078 -1.00909 1.04672 3.13176 -1.15089 1.11760 3.03090 -0.98380 0.92348 -3.09122 2.41513 0.41890 -2.43167 -0.42546 1.56773 -2.70924 -0.11211 -2.04459 1.89269 -0.03978 -0.49819 1.54933 1.51058 -2.72509 0.14603 2.08931 -1.87312 0.07016 -0.00004 -0.00005 -0.00008 0.00001 0.00004 -0.00002 -0.00000 0.00003 0.00002 -0.00002 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00005 -0.00004 0.00008 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00008 -0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00001 0.00008 -0.00001 -0.00030 0.00009 -0.00000 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00024 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00006 -0.00015 0.00007 0.00003 0.00007 0.00007 -0.00012 -0.00002 0.00012 0.00004 0.00017 -0.00058 -0.00004 0.00003 0.00018 0.00001 0.00008 0.00001 0.00004 0.00004 0.00010 0.00019 0.00029 -0.00002 0.00004 0.00023 -0.00007 -0.00022 -0.00000 0.00007 0.00021 0.00026 0.00017 -0.00022 -0.00002 -0.00028 -0.00008 -0.00029 -0.00009 0.00026 -0.00006 -0.00021 -0.00021 -0.00037 -0.00036 0.00065 0.00054 0.00066 0.00055 -0.00093 -0.00142 -0.00072 -0.00121 0.00006 0.00015 -0.00021 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00008 -0.00001 -0.00030 0.00009 -0.00000 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00024 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00006 -0.00015 0.00007 0.00003 0.00007 0.00007 -0.00012 -0.00002 0.00012 0.00004 0.00017 -0.00058 -0.00004 0.00003 0.00018 0.00001 0.00008 0.00001 0.00004 0.00004 0.00010 0.00019 0.00029 -0.00002 0.00004 0.00023 -0.00007 -0.00022 -0.00000 0.00007 0.00021 0.00026 0.00017 -0.00022 -0.00002 -0.00028 -0.00008 -0.00029 -0.00009 0.00026 -0.00006 -0.00021 -0.00021 -0.00037 -0.00036 0.00065 0.00054 0.00066 0.00055 -0.00093 -0.00142 -0.00072 -0.00121 0.00006 0.00015 -0.00021 -0.00012 2.72024 2.68143 2.67172 2.73341 3.22822 2.74489 1.82539 1.86367 1.98709 1.83968 1.82811 1.83998 1.83459 1.95946 1.94404 1.95173 2.87121 2.84221 2.86570 1.82789 1.82708 1.82700 1.88001 1.88378 1.94099 1.90592 1.95013 1.90160 2.07289 2.04052 1.96547 1.93361 1.89510 1.83667 1.89304 1.89864 1.83487 1.91624 1.94200 1.83767 1.93341 1.75556 1.84485 1.94519 1.76793 1.84417 1.95143 2.90027 3.04100 3.13040 2.95804 2.98373 3.12972 3.13840 3.18724 3.10447 3.17084 -1.00888 1.04698 3.13193 -1.15110 1.11759 3.03062 -0.98387 0.92319 -3.09131 2.41540 0.41884 -2.43188 -0.42567 1.56737 -2.70960 -0.11146 -2.04405 1.89336 -0.03923 -0.49912 1.54791 1.50986 -2.72629 0.14610 2.08947 -1.87333 0.07004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000029 0.001763 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.330232e-07 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 1.4395 1.4189 1.4138 1.4465 1.7085 1.4525 0.966 0.9862 1.0515 0.9735 0.9674 0.9737 0.9708 1.0369 1.0287 1.0328 1.5194 1.504 1.5166 0.9673 0.9668 0.9668 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 22 107.7139 107.9338 111.2118 109.1993 111.7328 108.9571 118.7768 116.9093 112.6115 110.784 108.577 105.2404 108.4641 108.7772 105.128 109.7826 111.302 105.2929 110.7744 100.576 105.7017 111.4469 101.294 105.6607 111.8062 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 10 8 22 1 1 10 8 22 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.167 -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 = 0.0 174.2259 179.3422 169.4847 170.953 179.3066 179.8214 182.628 177.8733 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 -57.8168 59.9729 179.4367 -65.9409 64.034 173.6577 -56.3674 52.9112 -177.1139 138.377 24.0014 -139.3242 -24.3769 89.8246 -155.2281 -6.4233 -117.1461 108.4433 -2.2795 -28.5441 88.77 86.55 -156.1359 8.3672 119.7089 -107.322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193539589 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:.432,-.3141,.6759;.1555,.8972,-.0312;-.5322,-.462,1.6737;.3636,-1.3722,-.2217;1.774,-.2753,1.2457;-1.3884,1.2418,-.5347;2.9078,-.6799,.5846;2.1564,-1.544,-2.286;-2.7021,4.0679,.2735;-2.7225,-1.1199,.7599;3.7908,-1.0097,.0729;4.1122,-1.8067,.5213;-2.3416,1.3168,-.7806;-2.7384,2.1671,-.3327;3.5294,-1.2809,-.8954;-2.8109,.4804,-.3831;-3.3481,3.351,.2849;-4.0632,3.653,-.2882;3.1186,-1.6201,-2.2674;3.2949,-2.5578,-2.4118;-3.4146,-.7294,.2111;-4.0861,-.4349,.8384;1.943,.4908,1.807; 0.000000 1.429539 0.000000 1.395376 2.286244 0.000000 1.389233 2.286869 2.285482 0.000000 1.458555 2.371675 2.353034 2.312119 0.000000 2.683353 1.660124 2.917774 3.162436 3.933553 0.000000 2.504357 3.231316 3.614842 2.757189 1.373392 4.837690 0.000000 3.641292 3.879043 4.906956 2.739508 3.772085 4.836688 3.090481 0.000000 5.402453 4.279310 5.214336 6.264113 6.312267 3.219583 7.355935 7.851746 0.000000 3.256797 3.602366 2.462749 3.248208 4.600860 3.005613 5.650108 5.767172 5.210627 0.000000 3.482680 4.106366 4.642255 3.458853 2.445823 5.680025 1.072488 2.919053 8.245016 6.550275 0.000000 3.974402 4.824062 4.970573 3.846141 2.887372 6.376953 1.650519 3.431461 9.000409 6.873214 0.969294 0.000000 3.531810 2.640664 3.530073 3.855024 4.855820 0.987224 5.779815 5.539160 2.968136 2.907844 6.614141 7.287138 0.000000 4.150274 3.174623 3.975562 4.707611 5.368307 1.649049 6.389531 6.445672 1.995459 3.463889 7.272320 7.965609 1.039764 0.000000 3.605247 4.107794 4.875188 3.237968 2.945681 5.538863 1.714051 1.971754 8.295052 6.469265 1.039024 1.619672 6.421012 7.175676 0.000000 3.502686 3.016132 3.211056 3.679099 4.923996 1.620594 5.914888 5.691523 3.648726 1.968543 6.783099 7.346975 1.038172 1.689020 6.600293 0.000000 5.279625 4.289068 4.939324 6.028437 6.348943 2.993416 7.448060 7.801897 0.965025 4.539418 8.368012 9.072654 2.507253 1.467904 8.375368 2.995859 0.000000 6.072371 5.045586 5.766288 6.697303 7.201216 3.609551 8.254102 8.347660 1.529737 5.067230 9.140892 9.864094 2.943519 1.991219 9.075194 3.412134 0.964894 0.000000 4.193624 4.485208 5.495587 3.440382 3.994774 5.613006 3.010310 0.965353 8.525863 6.597889 2.510258 2.966300 6.375685 7.238102 1.471748 6.566700 8.546546 9.126922 0.000000 4.771189 5.240211 5.977452 3.846357 4.571659 6.316169 3.557283 1.529631 9.331408 6.952349 2.969194 3.136104 7.031582 7.940269 1.996182 7.115267 9.290579 9.860282 0.965006 0.000000 3.896728 3.930653 3.243269 3.856859 5.310231 2.923636 6.333578 6.159157 4.850336 0.965755 7.212141 7.609827 2.514298 3.023703 7.053189 1.476868 4.081633 4.458193 7.044063 7.432352 0.000000 4.522617 4.530114 3.650855 4.669318 5.876465 3.460452 7.002785 7.068326 4.744445 1.528085 7.934850 8.318348 2.955149 3.155674 7.856076 1.988967 3.896694 4.240355 7.934646 8.339659 0.964984 0.000000 2.051991 2.596049 2.655637 3.175086 0.964635 4.140828 1.948269 4.575864 6.060113 5.045567 2.944967 3.411269 5.073063 5.413330 3.599824 5.234173 6.204294 7.103805 4.736946 5.377709 5.721888 6.176227 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:.5003,.0635,-.6903;-.2015,-.8808,.1217;-.3999,.5897,-1.6175;.9907,1.0707,.1313;1.6262,-.5787,-1.3592;-1.6815,-.4962,.7682;2.8839,-.6938,-.8197;2.88,.4995,2.0311;-4.168,-2.4801,.2711;-1.9804,2.171,-.5847;3.8695,-.7704,-.4039;4.4579,-.2099,-.9324;-2.5418,-.1369,1.0927;-3.3122,-.7394,.7397;3.8523,-.3826,.5599;-2.6387,.8081,.6739;-4.4354,-1.553,.2587;-5.1481,-1.4922,.9063;3.7721,.1443,1.9318;4.3523,.9129,1.9939;-2.7135,2.1414,.0432;-3.5064,2.1532,-.5067;1.3871,-1.3578,-1.8753; 1.3383844 0.3588618 0.3562825 -24.65516 -24.64432 -24.64350 -19.18589 -19.18363 -19.16001 -19.15956 -19.15837 -19.13554 -6.85791 -1.20803 -1.16417 -1.15918 -1.08984 -1.08945 -1.05041 -1.04726 -1.04275 -1.02087 -0.59779 -0.58608 -0.58490 -0.58239 -0.57548 -0.55900 -0.55844 -0.55761 -0.53702 -0.51011 -0.50322 -0.45766 -0.44736 -0.42969 -0.42817 -0.42368 -0.41971 -0.41351 -0.40339 -0.39750 -0.38966 -0.37433 -0.36874 -0.35851 -0.35386 -0.35129 -0.33630 -0.00933 0.00712 0.02152 0.02603 0.04993 0.06586 0.07155 0.09069 0.10835 0.11610 0.11815 0.12270 0.13428 0.13752 0.14231 0.14776 0.14938 0.15757 0.16501 0.16676 0.16918 0.17278 0.19016 0.19224 0.19950 0.20451 0.20907 0.21786 0.21923 0.22937 0.23223 0.23552 0.24898 0.26683 0.27279 0.27684 0.27888 0.28512 0.28811 0.29567 0.30865 0.31743 0.31951 0.32955 0.33892 0.34432 0.35154 0.36193 0.37211 0.38958 0.40671 0.42796 0.43654 0.44523 0.46787 0.47175 0.48396 0.48752 0.49765 0.50870 0.50926 0.51741 0.52303 0.53104 0.53823 0.55463 0.58301 0.59355 0.59567 0.62545 0.63887 0.65796 0.67154 0.76138 0.89027 0.90013 0.91305 0.92017 0.93592 0.94514 0.95011 0.95705 0.97964 0.98331 0.99681 1.00517 1.01197 1.02624 1.03596 1.04948 1.07643 1.08790 1.10169 1.14034 1.15464 1.17517 1.21600 1.23455 1.25610 1.26232 1.27205 1.28261 1.31991 1.32925 1.35073 1.35536 1.35840 1.38217 1.38997 1.39812 1.41355 1.41741 1.42910 1.43410 1.43874 1.44796 1.46163 1.46925 1.47840 1.49683 1.51152 1.54849 1.58826 1.59937 1.61751 1.62336 1.63328 1.64020 1.66483 1.70621 1.74634 1.75736 1.81235 1.82784 1.83556 1.88037 1.92562 1.93911 1.96131 1.96680 1.97643 1.99311 2.00225 2.02303 2.03315 2.05866 2.08078 2.12008 2.14517 2.23658 2.24837 2.29127 2.30879 2.34707 2.35053 2.40066 2.46287 2.55672 2.56943 2.57987 2.58828 2.60969 2.62200 2.65490 2.67382 2.72858 2.76964 2.77950 2.81677 2.82419 3.09063 3.10084 3.10377 3.13451 3.14445 3.16008 3.17973 3.19069 3.25477 3.26408 3.27102 3.28363 3.28534 3.29298 3.29923 3.30569 3.47722 3.50672 3.52730 3.63239 3.64364 3.69417 3.77116 3.78787 3.79877 3.80744 3.81487 3.82609 3.83562 3.85144 3.86455 3.86966 3.87280 3.87621 3.88519 3.90882 3.92236 3.97668 3.99335 4.09724 4.24283 4.25670 4.38764 4.64701 4.65815 4.93891 4.94308 4.95789 5.00520 5.07602 5.11814 5.26594 5.32158 5.36174 5.38806 5.52316 5.57941 5.58059 5.58560 5.68185 5.72801 5.80172 5.87315 6.28700 6.30386 6.35895 6.39921 6.43222 6.45135 6.52386 6.57681 6.62997 14.55774 49.83486 49.84414 49.86428 49.88594 49.89678 49.92542 66.83018 66.83538 66.83920 1-A. -1.5868 -2.0932 1.2726 2.9187 39.6061 -46.6810 -55.5698 18.6961 -6.6980 1.4199 60.4876 -25.7995 -34.6882 18.6961 -6.6980 1.4199 -33.0709 -27.1713 1.8308 -49.8982 -6.5084 38.3783 15.4947 -0.3501 -6.1780 53.6049 -625.0453 -385.8857 -437.2839 468.6200 -236.1722 126.1238 -27.5750 -6.1846 39.1209 -283.7509 -408.2212 -118.4901 -44.4269 10.3776 39.8825 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; 0.000000 1.439456 0.000000 1.418948 2.308327 0.000000 1.413768 2.307387 2.309018 0.000000 1.446463 2.381381 2.371841 2.328014 0.000000 2.712677 1.708456 3.028028 3.051365 3.982057 0.000000 2.470564 2.991650 3.704235 2.818892 1.452488 4.592376 0.000000 2.918290 3.238880 4.138469 1.910687 3.281286 3.936870 2.816444 0.000000 5.443243 4.307358 5.256285 6.205679 6.445429 3.285789 7.188250 7.146295 0.000000 2.862410 3.230920 1.891500 3.099181 4.146067 2.850264 5.319552 4.864529 4.801670 0.000000 3.371511 3.694397 4.683884 3.449751 2.500926 5.187397 1.051538 2.814690 7.820119 6.193476 0.000000 4.024928 4.553391 5.235986 4.020531 2.977740 6.068775 1.642763 3.379517 8.729544 6.810960 0.970820 0.000000 3.522697 2.676426 3.584367 3.689040 4.871863 0.986212 5.530453 4.589184 3.048065 2.844923 6.116325 6.985511 0.000000 4.226804 3.208071 4.184158 4.605438 5.489355 1.638308 6.175029 5.492171 2.076595 3.449914 6.769502 7.669941 1.028734 0.000000 3.367399 3.642104 4.743049 3.056964 2.898010 4.902435 1.659563 1.935771 7.769853 6.012613 1.036907 1.629509 5.760987 6.499085 0.000000 3.429893 2.973588 3.133873 3.557082 4.850242 1.603412 5.707860 4.792546 3.499108 1.956136 6.401377 7.197932 1.032800 1.686466 6.070049 0.000000 5.489376 4.370834 5.342148 6.044336 6.630996 3.033402 7.330168 6.909003 0.967364 4.629957 7.921535 8.843386 2.547549 1.519390 7.744653 3.049250 0.000000 6.041522 4.805669 6.072287 6.524451 7.139378 3.474896 7.681105 7.152120 1.537853 5.437569 8.167476 9.117054 3.027566 2.070435 7.947861 3.717620 0.967270 0.000000 3.642466 3.811060 4.957246 2.821897 3.737340 4.595063 2.892620 0.973514 7.686684 5.791193 2.530159 3.044298 5.285625 6.125586 1.503999 5.608896 7.474657 7.622847 0.000000 4.344612 4.687549 5.579865 3.348129 4.375969 5.415234 3.509482 1.546601 8.573410 6.354220 3.062982 3.314702 6.040603 6.929319 2.064020 6.286468 8.319112 8.473533 0.966846 0.000000 3.611423 3.729036 2.819185 3.664731 4.979226 2.880447 6.054576 5.250173 4.589095 0.973673 6.862139 7.527756 2.541474 3.100783 6.580096 1.516589 4.250783 5.040502 6.175010 6.724999 0.000000 4.319204 4.381750 3.330160 4.547006 5.619481 3.501582 6.789068 6.184760 4.490735 1.546273 7.645772 8.309510 3.072424 3.357848 7.434314 2.079440 4.213172 5.083665 7.102461 7.672880 0.966801 0.000000 2.024783 2.649052 2.592568 3.185883 0.965960 4.278920 2.009609 4.181057 6.292336 4.446322 3.012019 3.454151 5.177444 5.643482 3.607766 5.170200 6.615573 7.148491 4.579313 5.261809 5.310064 5.823040 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:.6432,.7404,-.3875;-.0792,-.4575,-.7269;-.2425,1.8378,-.5445;1.0303,.6457,.969;1.8275,.8867,-1.2049;-1.5075,-.8284,.1339;2.8762,-.1021,-1.0259;2.1417,-.7702,1.6098;-4.1442,-1.4846,-1.7138;-1.7449,1.974,.5966;3.5951,-.8355,-.7998;4.4733,-.4217,-.8117;-2.3463,-.8061,.6522;-3.1128,-1.1468,.0566;3.3853,-1.1327,.1712;-2.4964,.1902,.8792;-4.2846,-1.6478,-.7707;-4.3771,-2.6071,-.6887;2.8252,-1.4587,1.5284;3.4661,-1.2753,2.2287;-2.4801,1.6799,1.1631;-3.2684,2.1201,.8173;1.6205,1.0011,-2.1415; 1.1863109 0.4264321 0.3933305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 3.17D-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 -6.24279281e-01 -8.23544072e-01 5.00686945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.007547597 0.000231523 0.002464973 0.000070435 0.008318506 -0.003466820 -0.008639725 -0.000604300 0.006285425 0.000370022 -0.007829264 -0.006296874 0.001276398 0.000388408 0.001706796 -0.000723867 -0.000217710 0.000175211 -0.000815188 -0.000079068 -0.000461075 -0.003368450 0.000550493 -0.000376224 0.001898670 0.002395621 0.000948313 0.003649910 -0.001492222 0.002005024 0.001501991 -0.000493231 -0.000568575 0.001030394 -0.000243352 0.000340775 0.000141547 -0.000365189 -0.000565682 0.001054621 -0.002745472 -0.001546932 0.000625538 0.000667719 0.002353511 0.001344485 0.002122172 -0.000956855 -0.000139740 0.000192199 0.001659355 -0.003076233 0.000976141 -0.001294525 0.000615734 0.001197848 -0.001427748 0.001106367 -0.002531092 -0.001187688 -0.001242384 -0.001205238 -0.001115115 -0.003025405 0.000235642 0.001153628 -0.001202717 0.000529867 0.000171102 0.008639725 0.002640845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017089444872 -784.017097170037 -0.000007725165 -784.017097201431 -0.000000031394 -784.017097248203 -0.000000046772 -784.017097250412 -0.000000002209 -784.017097250444 -0.000000000032 -784.017097250453 -0.000000000009 -784.017097250 7 7.814055195698e+02 -3.179199983865e+03 9.473174863836e+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) PT30449.800S Thu Jun 29 14:49:55 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 1.020072 -0.454782 -0.441122 -0.458631 -0.854452 0.378626 0.606512 0.340528 0.344495 0.338611 -0.650087 0.362898 -0.672398 0.565783 0.548647 0.542305 -0.640672 0.348113 -0.610764 0.332615 -0.610201 0.331152 0.332754 1.00000 -24.65718 -24.65482 -24.65403 -19.19694 -19.19309 -19.15713 -19.15295 -19.15118 -19.13849 -6.86827 -1.21006 -1.16688 -1.16579 -1.09829 -1.09614 -1.04375 -1.03982 -1.03673 -1.02420 -0.59915 -0.59714 -0.59065 -0.58299 -0.57943 -0.55674 -0.55619 -0.55421 -0.53864 -0.51250 -0.50683 -0.45522 -0.44675 -0.43141 -0.43014 -0.42468 -0.41860 -0.41715 -0.41033 -0.40272 -0.39700 -0.38224 -0.37443 -0.35482 -0.35057 -0.34806 -0.34019 -0.00874 0.00959 0.02276 0.02654 0.05386 0.06355 0.07656 0.09320 0.11024 0.11338 0.11918 0.12752 0.13253 0.13954 0.14376 0.14878 0.15508 0.16158 0.16748 0.16948 0.17290 0.17933 0.18823 0.18940 0.19912 0.20711 0.20973 0.21749 0.22024 0.23048 0.23439 0.24147 0.25653 0.26151 0.26339 0.26943 0.27086 0.28695 0.29109 0.30232 0.30781 0.31136 0.31877 0.32699 0.33606 0.34106 0.34786 0.36191 0.36883 0.39296 0.41660 0.44298 0.45435 0.46997 0.47607 0.47795 0.48612 0.49007 0.50043 0.50188 0.50902 0.51652 0.52217 0.53845 0.53935 0.55265 0.56068 0.60347 0.61381 0.62663 0.64620 0.66599 0.67247 0.74720 0.89813 0.91013 0.91687 0.93051 0.93546 0.94985 0.95685 0.96302 0.97745 0.98650 0.99736 1.00943 1.02583 1.04558 1.05037 1.06391 1.06799 1.08721 1.09661 1.14814 1.15938 1.18541 1.21715 1.23679 1.24309 1.25673 1.27323 1.29038 1.29698 1.30582 1.33760 1.34731 1.36147 1.37416 1.38289 1.39010 1.40293 1.40629 1.42146 1.42864 1.43851 1.44307 1.45377 1.47752 1.47925 1.48293 1.51180 1.53544 1.57867 1.58552 1.61013 1.61288 1.63416 1.63850 1.66745 1.70157 1.75625 1.76976 1.79954 1.81444 1.82717 1.86665 1.92402 1.92861 1.95774 1.96246 1.99095 1.99775 2.03523 2.04193 2.04511 2.09965 2.13402 2.17297 2.20086 2.22003 2.23668 2.26770 2.28894 2.36170 2.37688 2.40791 2.46891 2.53977 2.56273 2.58133 2.61302 2.61640 2.64277 2.67688 2.69024 2.71799 2.75948 2.76882 2.78370 2.81408 3.08811 3.10260 3.11732 3.12400 3.13282 3.15659 3.18269 3.19251 3.21059 3.24518 3.24862 3.27698 3.28316 3.28842 3.31745 3.32283 3.47622 3.49546 3.52372 3.65070 3.65824 3.66829 3.76759 3.79219 3.79779 3.81181 3.81674 3.82252 3.83268 3.84843 3.85121 3.85811 3.86321 3.87184 3.88068 3.90201 3.91677 3.95255 3.95440 4.08201 4.21200 4.21985 4.35730 4.64274 4.64856 4.93502 4.94578 4.96113 5.01425 5.09330 5.11064 5.26315 5.32582 5.35178 5.37140 5.51826 5.57859 5.60040 5.60367 5.65045 5.67910 5.75064 5.76060 6.28937 6.31378 6.36380 6.40899 6.44088 6.48987 6.56463 6.60149 6.63109 14.52524 49.83055 49.83526 49.86447 49.87908 49.89224 49.93065 66.82257 66.83115 66.83728 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 0.968219 -0.455446 -0.438873 -0.450157 -0.767662 0.387033 0.552746 0.341909 0.341916 0.337346 -0.588988 0.369975 -0.647136 0.580252 0.532150 0.522799 -0.647651 0.343249 -0.640689 0.336706 -0.641003 0.334866 0.328438 1.00000 1.79770766e-01 -1.48791785e+00 -1.43065298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4569 -3.7819 -3.6364 5.2664 24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778 49.5856 -27.0850 -22.5006 6.5728 11.9915 0.7778 86.3268 -20.0801 -18.5520 -73.3522 -56.2347 -29.6277 22.0055 -10.1933 -12.4682 -32.6965 -938.8298 -512.7781 -301.8919 71.2581 172.1275 110.9972 41.3453 97.2868 -28.4037 -233.8165 -258.2850 -163.8127 47.3873 48.7375 35.2008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0170973 2.1E-9 3.352E-5 18.7887049,-0.2436066,-18.5450984,-27.2646069,-3.9715712,4.2756525 C01 [X(B1F3H13O6)] 1.0577068 1.7815148 0.0211261 0.000042109 -0.000031032 -0.000071766 -0.000008447 -0.000048327 0.000039603 0.000039042 0.000034105 -0.000023726 -0.000035189 0.000052039 0.000079331 0.000010479 0.000012033 0.000003976 -0.000013050 0.000015037 -0.000005803 0.000002865 0.000019426 0.000072638 0.000034123 -0.000024573 0.000020206 -0.000067481 0.000000038 -0.000100005 -0.000009620 0.000011869 0.000000856 -0.000015206 -0.000012216 -0.000039827 -0.000015109 0.000011206 0.000014641 -0.000010472 -0.000016747 -0.000045821 0.000017187 -0.000000370 -0.000033797 0.000003762 -0.000010115 -0.000006997 -0.000012585 0.000016734 -0.000010294 0.000076185 0.000008776 0.000090645 -0.000011821 -0.000028429 -0.000034371 -0.000011665 -0.000010493 -0.000019027 -0.000008428 0.000001240 0.000030202 -0.000031220 -0.000025366 0.000035885 0.000019825 0.000003598 0.000007171 0.000004713 0.000021568 -0.000003718 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization basicity/ CONF109 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; Optimization basicity/ CONF109 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/CONF109/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 1.4395 1.4189 1.4138 1.4465 1.7085 1.4525 0.966 0.9862 1.0515 0.9735 0.9674 0.9737 0.9708 1.0369 1.0287 1.0328 1.5194 1.504 1.5166 0.9673 0.9668 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 107.7139 107.9338 111.2118 109.1993 111.7328 108.9571 118.7768 116.9093 112.6115 110.784 108.577 105.2404 108.4641 108.7772 105.128 109.7826 111.302 105.2929 110.7744 100.576 105.7017 111.4469 101.294 105.6607 111.8062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 22 1 1 10 8 22 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2259 179.3422 169.4847 170.953 179.3066 179.8214 182.628 177.8733 181.6722 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 -57.8168 59.9729 179.4367 -65.9409 64.034 173.6577 -56.3674 52.9112 -177.1139 138.377 24.0014 -139.3242 -24.3769 89.8246 -155.2281 -6.4233 -117.1461 108.4433 -2.2795 -28.5441 88.77 86.55 -156.1359 8.3672 119.7089 -107.322 4.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00165 0.00184 0.00274 0.00308 0.00557 0.00953 0.00971 0.01093 0.01154 0.01315 0.01595 0.01915 0.02251 0.02315 0.02426 0.02603 0.02779 0.02842 0.02944 0.03059 0.03356 0.03721 0.03780 0.04058 0.04127 0.04621 0.04973 0.05397 0.05563 0.06401 0.07493 0.07741 0.08066 0.08496 0.08788 0.08802 0.09063 0.09374 0.10581 0.10643 0.13804 0.17050 0.19201 0.24559 0.25757 0.29638 0.31053 0.34065 0.34666 0.35851 0.38456 0.44262 0.48627 0.48680 0.50902 0.51987 0.52146 0.52151 0.52177 0.52204 0.70833 0.79460 Angle between quadratic step and forces= 66.83 degrees. 1 2 3 0.00164288 0.00000245 0.00000000 0.00000229 0.00000055 0.00000055 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 2.72018 2.68142 2.67164 2.73342 3.22851 2.74480 1.82540 1.86367 1.98712 1.83968 1.82805 1.83997 1.83458 1.95947 1.94403 1.95171 2.87123 2.84215 2.86594 1.82787 1.82707 1.82699 1.87996 1.88380 1.94101 1.90589 1.95011 1.90166 2.07305 2.04045 1.96544 1.93354 1.89503 1.83679 1.89306 1.89852 1.83483 1.91607 1.94259 1.83771 1.93338 1.75538 1.84484 1.94511 1.76791 1.84413 1.95139 2.90016 3.04082 3.13011 2.95807 2.98369 3.12949 3.13847 3.18746 3.10447 3.17078 -1.00909 1.04672 3.13176 -1.15089 1.11760 3.03090 -0.98380 0.92348 -3.09122 2.41513 0.41890 -2.43167 -0.42546 1.56773 -2.70924 -0.11211 -2.04459 1.89269 -0.03978 -0.49819 1.54933 1.51058 -2.72509 0.14603 2.08931 -1.87312 0.07016 -0.00004 -0.00005 -0.00008 0.00001 0.00004 -0.00002 -0.00000 0.00003 0.00002 -0.00002 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 0.00005 -0.00004 0.00008 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00008 -0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00010 -0.00036 0.00020 0.00151 -0.00152 0.00001 -0.00004 0.00055 -0.00004 -0.00020 -0.00003 -0.00003 -0.00017 0.00016 -0.00030 -0.00085 0.00059 0.00183 -0.00003 -0.00004 -0.00003 -0.00016 0.00015 -0.00001 -0.00004 -0.00011 0.00018 0.00058 -0.00034 -0.00009 -0.00030 -0.00020 0.00048 0.00006 -0.00036 -0.00010 -0.00057 0.00364 0.00020 -0.00008 -0.00087 -0.00008 -0.00038 -0.00023 -0.00018 -0.00045 -0.00029 -0.00045 -0.00092 -0.00007 -0.00025 -0.00067 0.00021 0.00106 0.00005 -0.00050 -0.00079 -0.00084 -0.00054 0.00100 0.00014 0.00128 0.00043 0.00128 0.00043 -0.00061 0.00043 0.00047 0.00056 0.00114 0.00122 -0.00257 -0.00195 -0.00256 -0.00194 0.00109 0.00394 0.00053 0.00338 -0.00047 -0.00109 0.00047 -0.00016 -0.00025 -0.00010 -0.00036 0.00020 0.00151 -0.00152 0.00001 -0.00004 0.00055 -0.00004 -0.00020 -0.00003 -0.00003 -0.00017 0.00016 -0.00030 -0.00085 0.00059 0.00183 -0.00003 -0.00004 -0.00003 -0.00016 0.00015 -0.00001 -0.00004 -0.00011 0.00018 0.00058 -0.00034 -0.00009 -0.00030 -0.00020 0.00048 0.00006 -0.00036 -0.00010 -0.00057 0.00364 0.00020 -0.00008 -0.00088 -0.00008 -0.00038 -0.00023 -0.00018 -0.00045 -0.00029 -0.00045 -0.00092 -0.00007 -0.00025 -0.00067 0.00021 0.00106 0.00005 -0.00050 -0.00079 -0.00084 -0.00054 0.00100 0.00014 0.00128 0.00043 0.00128 0.00043 -0.00061 0.00043 0.00047 0.00056 0.00114 0.00122 -0.00257 -0.00195 -0.00256 -0.00194 0.00109 0.00395 0.00053 0.00338 -0.00047 -0.00109 0.00047 -0.00016 2.71992 2.68133 2.67128 2.73362 3.23002 2.74328 1.82541 1.86363 1.98767 1.83964 1.82785 1.83994 1.83455 1.95930 1.94418 1.95141 2.87038 2.84273 2.86777 1.82785 1.82703 1.82696 1.87980 1.88395 1.94100 1.90585 1.94999 1.90184 2.07363 2.04011 1.96535 1.93325 1.89482 1.83727 1.89312 1.89816 1.83473 1.91550 1.94622 1.83791 1.93330 1.75451 1.84476 1.94473 1.76768 1.84395 1.95093 2.89987 3.04036 3.12919 2.95799 2.98344 3.12882 3.13869 3.18852 3.10452 3.17027 -1.00988 1.04588 3.13122 -1.14989 1.11774 3.03218 -0.98337 0.92476 -3.09080 2.41452 0.41933 -2.43119 -0.42490 1.56887 -2.70802 -0.11468 -2.04654 1.89013 -0.04173 -0.49710 1.55327 1.51111 -2.72170 0.14557 2.08823 -1.87266 0.07000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000029 0.005525 0.001643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.903416e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.4686404062 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) -0.0205109334 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.439456 0.000000 1.418948 2.308327 0.000000 1.413768 2.307387 2.309018 0.000000 1.446463 2.381381 2.371841 2.328014 0.000000 2.712677 1.708456 3.028028 3.051365 3.982057 0.000000 2.470564 2.991650 3.704235 2.818892 1.452488 4.592376 0.000000 2.918290 3.238880 4.138469 1.910687 3.281286 3.936870 2.816444 0.000000 5.443243 4.307358 5.256285 6.205679 6.445429 3.285789 7.188250 7.146295 0.000000 2.862410 3.230920 1.891500 3.099181 4.146067 2.850264 5.319552 4.864529 4.801670 0.000000 3.371511 3.694397 4.683884 3.449751 2.500926 5.187397 1.051538 2.814690 7.820119 6.193476 0.000000 4.024928 4.553391 5.235986 4.020531 2.977740 6.068775 1.642763 3.379517 8.729544 6.810960 0.970820 0.000000 3.522697 2.676426 3.584367 3.689040 4.871863 0.986212 5.530453 4.589184 3.048065 2.844923 6.116325 6.985511 0.000000 4.226804 3.208071 4.184158 4.605438 5.489355 1.638308 6.175029 5.492171 2.076595 3.449914 6.769502 7.669941 1.028734 0.000000 3.367399 3.642104 4.743049 3.056964 2.898010 4.902435 1.659563 1.935771 7.769853 6.012613 1.036907 1.629509 5.760987 6.499085 0.000000 3.429893 2.973588 3.133873 3.557082 4.850242 1.603412 5.707860 4.792546 3.499108 1.956136 6.401377 7.197932 1.032800 1.686466 6.070049 0.000000 5.489376 4.370834 5.342148 6.044336 6.630996 3.033402 7.330168 6.909003 0.967364 4.629957 7.921535 8.843386 2.547549 1.519390 7.744653 3.049250 0.000000 6.041522 4.805669 6.072287 6.524451 7.139378 3.474896 7.681105 7.152120 1.537853 5.437569 8.167476 9.117054 3.027566 2.070435 7.947861 3.717620 0.967270 0.000000 3.642466 3.811060 4.957246 2.821897 3.737340 4.595063 2.892620 0.973514 7.686684 5.791193 2.530159 3.044298 5.285625 6.125586 1.503999 5.608896 7.474657 7.622847 0.000000 4.344612 4.687549 5.579865 3.348129 4.375969 5.415234 3.509482 1.546601 8.573410 6.354220 3.062982 3.314702 6.040603 6.929319 2.064020 6.286468 8.319112 8.473533 0.966846 0.000000 3.611423 3.729036 2.819185 3.664731 4.979226 2.880447 6.054576 5.250173 4.589095 0.973673 6.862139 7.527756 2.541474 3.100783 6.580096 1.516589 4.250783 5.040502 6.175010 6.724999 0.000000 4.319204 4.381750 3.330160 4.547006 5.619481 3.501582 6.789068 6.184760 4.490735 1.546273 7.645772 8.309510 3.072424 3.357848 7.434314 2.079440 4.213172 5.083665 7.102461 7.672880 0.966801 0.000000 2.024783 2.649052 2.592568 3.185883 0.965960 4.278920 2.009609 4.181057 6.292336 4.446322 3.012019 3.454151 5.177444 5.643482 3.607766 5.170200 6.615573 7.148491 4.579313 5.261809 5.310064 5.823040 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:.6432,.7404,-.3875;-.0792,-.4575,-.7269;-.2425,1.8378,-.5445;1.0303,.6457,.969;1.8275,.8867,-1.2049;-1.5075,-.8284,.1339;2.8762,-.1021,-1.0259;2.1417,-.7702,1.6098;-4.1442,-1.4846,-1.7138;-1.7449,1.974,.5966;3.5951,-.8355,-.7998;4.4733,-.4217,-.8117;-2.3463,-.8061,.6522;-3.1128,-1.1468,.0566;3.3853,-1.1327,.1712;-2.4964,.1902,.8792;-4.2846,-1.6478,-.7707;-4.3771,-2.6071,-.6887;2.8252,-1.4587,1.5284;3.4661,-1.2753,2.2287;-2.4801,1.6799,1.1631;-3.2684,2.1201,.8173;1.6205,1.0011,-2.1415; 1.1863109 0.4264321 0.3933305 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= 3.17D-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 -784.017097250446 -784.017097250 1 7.814055151992e+02 -3.179199978222e+03 9.473174851108e+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= 2.84D+01 9.82D-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= 1.70D+00 1.65D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.64D-02 1.83D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.55D-05 7.08D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.83D-08 3.08D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.20D-10 9.64D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-13 2.89D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.25D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.344 -1.328 76.965 -0.041 -1.108 76.818 76.670 -1.526 73.292 0.257 -1.316 73.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3551.300S Thu Jun 29 14:57:25 2023 -24.65718 -24.65482 -24.65403 -19.19694 -19.19309 -19.15713 -19.15295 -19.15118 -19.13849 -6.86827 -1.21006 -1.16688 -1.16579 -1.09829 -1.09614 -1.04375 -1.03982 -1.03673 -1.02420 -0.59915 -0.59714 -0.59065 -0.58299 -0.57943 -0.55674 -0.55619 -0.55421 -0.53864 -0.51250 -0.50683 -0.45522 -0.44675 -0.43141 -0.43014 -0.42468 -0.41860 -0.41715 -0.41033 -0.40272 -0.39700 -0.38224 -0.37443 -0.35482 -0.35057 -0.34806 -0.34019 -0.00874 0.00959 0.02276 0.02654 0.05386 0.06355 0.07656 0.09320 0.11024 0.11338 0.11918 0.12752 0.13253 0.13954 0.14376 0.14878 0.15508 0.16158 0.16748 0.16948 0.17290 0.17933 0.18823 0.18940 0.19912 0.20711 0.20973 0.21749 0.22024 0.23048 0.23439 0.24147 0.25653 0.26151 0.26339 0.26943 0.27086 0.28695 0.29109 0.30232 0.30781 0.31136 0.31877 0.32699 0.33606 0.34106 0.34786 0.36191 0.36883 0.39296 0.41660 0.44298 0.45435 0.46997 0.47607 0.47795 0.48612 0.49007 0.50043 0.50188 0.50902 0.51652 0.52217 0.53845 0.53935 0.55265 0.56068 0.60347 0.61381 0.62663 0.64620 0.66599 0.67247 0.74720 0.89813 0.91013 0.91687 0.93051 0.93546 0.94985 0.95685 0.96302 0.97745 0.98650 0.99736 1.00943 1.02583 1.04558 1.05037 1.06391 1.06799 1.08721 1.09661 1.14814 1.15938 1.18541 1.21715 1.23679 1.24309 1.25673 1.27323 1.29038 1.29698 1.30582 1.33760 1.34731 1.36147 1.37416 1.38289 1.39010 1.40293 1.40629 1.42146 1.42864 1.43851 1.44307 1.45377 1.47752 1.47925 1.48293 1.51180 1.53544 1.57867 1.58552 1.61013 1.61288 1.63416 1.63850 1.66745 1.70157 1.75625 1.76976 1.79954 1.81444 1.82717 1.86665 1.92402 1.92861 1.95774 1.96246 1.99095 1.99775 2.03523 2.04193 2.04511 2.09965 2.13402 2.17297 2.20086 2.22003 2.23668 2.26770 2.28894 2.36170 2.37688 2.40791 2.46891 2.53977 2.56273 2.58133 2.61302 2.61640 2.64277 2.67688 2.69024 2.71799 2.75948 2.76882 2.78370 2.81408 3.08811 3.10260 3.11732 3.12400 3.13282 3.15659 3.18269 3.19251 3.21059 3.24518 3.24862 3.27698 3.28316 3.28842 3.31745 3.32283 3.47622 3.49546 3.52372 3.65070 3.65824 3.66829 3.76759 3.79219 3.79779 3.81181 3.81674 3.82252 3.83268 3.84843 3.85121 3.85811 3.86321 3.87184 3.88068 3.90201 3.91677 3.95255 3.95440 4.08201 4.21200 4.21985 4.35730 4.64274 4.64856 4.93502 4.94578 4.96112 5.01425 5.09330 5.11064 5.26315 5.32582 5.35178 5.37140 5.51826 5.57859 5.60040 5.60367 5.65045 5.67910 5.75064 5.76060 6.28937 6.31378 6.36380 6.40899 6.44088 6.48987 6.56463 6.60149 6.63109 14.52524 49.83055 49.83526 49.86447 49.87908 49.89224 49.93065 66.82257 66.83115 66.83728 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 0.968219 -0.455446 -0.438873 -0.450156 -0.767661 0.387033 0.552745 0.341909 0.341916 0.337346 -0.588988 0.369975 -0.647136 0.580252 0.532150 0.522799 -0.647651 0.343248 -0.640689 0.336706 -0.641003 0.334866 0.328438 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 0.968219 -0.455446 -0.438873 -0.450156 -0.439223 0.865883 0.842948 0.037514 0.037926 0.031210 1.00000 1.79770792e-01 -1.48791770e+00 -1.43065308e+00 8.13443457e+01 -1.32784323e+00 7.69648690e+01 -4.09186373e-02 -1.10790905e+00 7.68180021e+01 0.0008 0.0010 0.0012 14.2772 16.7931 28.4574 30.8242 37.0428 43.1739 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 -784.0170973 9.64E-10 3.352E-5 0.1726575 0.190981 -783.8261163 -783.8251721 -783.8915998 18.7887057,-0.2436073,-18.5450984,-27.2646072,-3.9715714,4.2756517 C01 [X(B1F3H13O6)] 1.0577068 1.7815148 0.0211263 2.5071422 -0.016385 0.0647811 -0.150989 2.2556914 -0.028825 0.0646587 -0.0363172 2.2462086 -0.8678847 0.1966738 -0.1725218 0.2541223 -1.1957341 0.291973 -0.2132253 0.3090596 -0.7552897 -1.27502 -0.1059802 0.2969952 -0.1043152 -0.5979153 0.0764453 0.2968757 0.0828979 -0.8651111 -0.670261 -0.0166919 0.0369297 0.0252593 -0.8659978 -0.3393999 0.0792611 -0.3615247 -1.0800281 -1.7193891 0.0183303 -0.0100136 0.0099538 -0.7540587 0.0995265 -0.0314621 0.072878 -1.1126541 0.9467808 -0.1732372 0.2108121 -0.1145016 0.3893527 -0.0398673 0.181894 -0.0716789 0.5131623 1.3131218 -0.0243632 -0.7318009 -0.0001225 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; 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/ CONF109 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 46 666.4686404062 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) -0.0205109334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439456 0.000000 1.418948 2.308327 0.000000 1.413768 2.307387 2.309018 0.000000 1.446463 2.381381 2.371841 2.328014 0.000000 2.712677 1.708456 3.028028 3.051365 3.982057 0.000000 2.470564 2.991650 3.704235 2.818892 1.452488 4.592376 0.000000 2.918290 3.238880 4.138469 1.910687 3.281286 3.936870 2.816444 0.000000 5.443243 4.307358 5.256285 6.205679 6.445429 3.285789 7.188250 7.146295 0.000000 2.862410 3.230920 1.891500 3.099181 4.146067 2.850264 5.319552 4.864529 4.801670 0.000000 3.371511 3.694397 4.683884 3.449751 2.500926 5.187397 1.051538 2.814690 7.820119 6.193476 0.000000 4.024928 4.553391 5.235986 4.020531 2.977740 6.068775 1.642763 3.379517 8.729544 6.810960 0.970820 0.000000 3.522697 2.676426 3.584367 3.689040 4.871863 0.986212 5.530453 4.589184 3.048065 2.844923 6.116325 6.985511 0.000000 4.226804 3.208071 4.184158 4.605438 5.489355 1.638308 6.175029 5.492171 2.076595 3.449914 6.769502 7.669941 1.028734 0.000000 3.367399 3.642104 4.743049 3.056964 2.898010 4.902435 1.659563 1.935771 7.769853 6.012613 1.036907 1.629509 5.760987 6.499085 0.000000 3.429893 2.973588 3.133873 3.557082 4.850242 1.603412 5.707860 4.792546 3.499108 1.956136 6.401377 7.197932 1.032800 1.686466 6.070049 0.000000 5.489376 4.370834 5.342148 6.044336 6.630996 3.033402 7.330168 6.909003 0.967364 4.629957 7.921535 8.843386 2.547549 1.519390 7.744653 3.049250 0.000000 6.041522 4.805669 6.072287 6.524451 7.139378 3.474896 7.681105 7.152120 1.537853 5.437569 8.167476 9.117054 3.027566 2.070435 7.947861 3.717620 0.967270 0.000000 3.642466 3.811060 4.957246 2.821897 3.737340 4.595063 2.892620 0.973514 7.686684 5.791193 2.530159 3.044298 5.285625 6.125586 1.503999 5.608896 7.474657 7.622847 0.000000 4.344612 4.687549 5.579865 3.348129 4.375969 5.415234 3.509482 1.546601 8.573410 6.354220 3.062982 3.314702 6.040603 6.929319 2.064020 6.286468 8.319112 8.473533 0.966846 0.000000 3.611423 3.729036 2.819185 3.664731 4.979226 2.880447 6.054576 5.250173 4.589095 0.973673 6.862139 7.527756 2.541474 3.100783 6.580096 1.516589 4.250783 5.040502 6.175010 6.724999 0.000000 4.319204 4.381750 3.330160 4.547006 5.619481 3.501582 6.789068 6.184760 4.490735 1.546273 7.645772 8.309510 3.072424 3.357848 7.434314 2.079440 4.213172 5.083665 7.102461 7.672880 0.966801 0.000000 2.024783 2.649052 2.592568 3.185883 0.965960 4.278920 2.009609 4.181057 6.292336 4.446322 3.012019 3.454151 5.177444 5.643482 3.607766 5.170200 6.615573 7.148491 4.579313 5.261809 5.310064 5.823040 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:.6432,.7404,-.3875;-.0792,-.4575,-.7269;-.2425,1.8378,-.5445;1.0303,.6457,.969;1.8275,.8867,-1.2049;-1.5075,-.8284,.1339;2.8762,-.1021,-1.0259;2.1417,-.7702,1.6098;-4.1442,-1.4846,-1.7138;-1.7449,1.974,.5966;3.5951,-.8355,-.7998;4.4733,-.4217,-.8117;-2.3463,-.8061,.6522;-3.1128,-1.1468,.0566;3.3853,-1.1327,.1712;-2.4964,.1902,.8792;-4.2846,-1.6478,-.7707;-4.3771,-2.6071,-.6887;2.8252,-1.4587,1.5284;3.4661,-1.2753,2.2287;-2.4801,1.6799,1.1631;-3.2684,2.1201,.8173;1.6205,1.0011,-2.1415; 1.1863109 0.4264321 0.3933305 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= 3.17D-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 -784.017097250449 -784.017097250 1 7.814055213258e+02 -3.179199980379e+03 9.473174811413e+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. PT67.100S Thu Jun 29 14:57:34 2023 -24.65718 -24.65482 -24.65403 -19.19694 -19.19309 -19.15713 -19.15295 -19.15118 -19.13849 -6.86827 -1.21006 -1.16688 -1.16579 -1.09829 -1.09614 -1.04375 -1.03982 -1.03673 -1.02420 -0.59915 -0.59714 -0.59065 -0.58299 -0.57943 -0.55674 -0.55619 -0.55421 -0.53864 -0.51250 -0.50683 -0.45522 -0.44675 -0.43141 -0.43014 -0.42468 -0.41860 -0.41715 -0.41033 -0.40272 -0.39700 -0.38224 -0.37443 -0.35482 -0.35057 -0.34806 -0.34019 -0.00874 0.00959 0.02276 0.02654 0.05386 0.06355 0.07656 0.09320 0.11024 0.11338 0.11918 0.12752 0.13253 0.13954 0.14376 0.14878 0.15508 0.16158 0.16748 0.16948 0.17290 0.17933 0.18823 0.18940 0.19912 0.20711 0.20973 0.21749 0.22024 0.23048 0.23439 0.24147 0.25653 0.26151 0.26339 0.26943 0.27086 0.28695 0.29109 0.30232 0.30781 0.31136 0.31877 0.32699 0.33606 0.34106 0.34786 0.36191 0.36883 0.39296 0.41660 0.44298 0.45435 0.46997 0.47607 0.47795 0.48612 0.49007 0.50043 0.50188 0.50902 0.51652 0.52217 0.53845 0.53935 0.55265 0.56068 0.60347 0.61381 0.62663 0.64620 0.66599 0.67247 0.74720 0.89813 0.91013 0.91687 0.93051 0.93546 0.94985 0.95685 0.96302 0.97745 0.98650 0.99736 1.00943 1.02583 1.04558 1.05037 1.06391 1.06799 1.08721 1.09661 1.14814 1.15938 1.18541 1.21715 1.23679 1.24309 1.25673 1.27323 1.29038 1.29698 1.30582 1.33760 1.34731 1.36147 1.37416 1.38289 1.39010 1.40293 1.40629 1.42146 1.42864 1.43851 1.44307 1.45377 1.47752 1.47925 1.48293 1.51180 1.53544 1.57867 1.58552 1.61013 1.61288 1.63416 1.63850 1.66745 1.70157 1.75625 1.76976 1.79954 1.81444 1.82717 1.86665 1.92402 1.92861 1.95774 1.96246 1.99095 1.99775 2.03523 2.04193 2.04511 2.09965 2.13402 2.17297 2.20086 2.22003 2.23668 2.26770 2.28894 2.36170 2.37688 2.40791 2.46891 2.53977 2.56273 2.58133 2.61302 2.61640 2.64277 2.67688 2.69024 2.71799 2.75948 2.76882 2.78370 2.81408 3.08811 3.10260 3.11732 3.12400 3.13282 3.15659 3.18269 3.19251 3.21059 3.24518 3.24862 3.27698 3.28316 3.28842 3.31745 3.32283 3.47622 3.49546 3.52372 3.65070 3.65824 3.66829 3.76759 3.79219 3.79779 3.81181 3.81674 3.82252 3.83268 3.84843 3.85121 3.85811 3.86321 3.87184 3.88068 3.90201 3.91677 3.95255 3.95440 4.08201 4.21200 4.21985 4.35730 4.64274 4.64855 4.93502 4.94578 4.96113 5.01425 5.09330 5.11064 5.26315 5.32582 5.35178 5.37140 5.51826 5.57859 5.60040 5.60367 5.65045 5.67910 5.75064 5.76060 6.28937 6.31378 6.36380 6.40899 6.44088 6.48987 6.56463 6.60149 6.63109 14.52524 49.83055 49.83526 49.86447 49.87908 49.89224 49.93065 66.82257 66.83115 66.83728 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 0.968219 -0.455446 -0.438873 -0.450156 -0.767662 0.387033 0.552746 0.341909 0.341916 0.337346 -0.588988 0.369975 -0.647136 0.580252 0.532150 0.522799 -0.647651 0.343249 -0.640689 0.336706 -0.641003 0.334866 0.328438 1.00000 0.4569 -3.7819 -3.6364 5.2664 24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778 49.5856 -27.0850 -22.5006 6.5728 11.9915 0.7778 86.3268 -20.0801 -18.5520 -73.3522 -56.2347 -29.6277 22.0055 -10.1933 -12.4682 -32.6965 -938.8297 -512.7781 -301.8919 71.2581 172.1275 110.9972 41.3453 97.2868 -28.4037 -233.8165 -258.2850 -163.8127 47.3873 48.7375 35.2008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170973 RMSD=1.295e-09 Dipole=1.0577067,1.7815149,0.0211261 Quadrupole=18.7887055,-0.2436066,-18.545099,-27.2646068,-3.9715712,4.2756532 PG=C01 [X(B1F3H13O6)] 0 0.4132295461 -0.5896909576 0.8088229831 0 0.2216950671 0.730633492 0.2683683472 0 -0.6534938164 -0.8468673127 1.7084756496 0 0.3512612165 -1.5113699269 -0.2614147412 0 1.7008954286 -0.7081453256 1.4570056366 0 -1.2342847039 1.0791602455 -0.5547193263 0 2.8756074987 -0.6076160212 0.6086747116 0 1.5578679222 -1.4300883104 -1.7406776824 0 -2.8202854021 3.7745693127 0.4531406129 0 -2.4144859859 -0.9750129976 1.0300531547 0 3.6636893932 -0.5638097691 -0.0861207379 0 4.3376124648 -1.2142985327 0.1691895304 0 -2.1633759125 1.1151490623 -0.8835180008 0 -2.5618224737 2.0344480547 -0.6502278944 0 3.2478093663 -0.858913047 -0.9889687503 0 -2.662315607 0.3756534678 -0.3630550796 0 -3.2036828456 3.3763781878 -0.340737816 0 -3.0337404649 4.0100406236 -1.0515133133 0 2.4002342657 -1.215697232 -2.1790676088 0 2.6976072914 -2.0382967482 -2.591002023 0 -3.1736913957 -0.8008915445 0.4458208987 0 -3.9000478467 -0.5459849183 1.0307427557 0 1.7836562656 -0.1306757554 2.2269135418 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; 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/ CONF109 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 46 666.4686404062 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) -0.0205109334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439456 0.000000 1.418948 2.308327 0.000000 1.413768 2.307387 2.309018 0.000000 1.446463 2.381381 2.371841 2.328014 0.000000 2.712677 1.708456 3.028028 3.051365 3.982057 0.000000 2.470564 2.991650 3.704235 2.818892 1.452488 4.592376 0.000000 2.918290 3.238880 4.138469 1.910687 3.281286 3.936870 2.816444 0.000000 5.443243 4.307358 5.256285 6.205679 6.445429 3.285789 7.188250 7.146295 0.000000 2.862410 3.230920 1.891500 3.099181 4.146067 2.850264 5.319552 4.864529 4.801670 0.000000 3.371511 3.694397 4.683884 3.449751 2.500926 5.187397 1.051538 2.814690 7.820119 6.193476 0.000000 4.024928 4.553391 5.235986 4.020531 2.977740 6.068775 1.642763 3.379517 8.729544 6.810960 0.970820 0.000000 3.522697 2.676426 3.584367 3.689040 4.871863 0.986212 5.530453 4.589184 3.048065 2.844923 6.116325 6.985511 0.000000 4.226804 3.208071 4.184158 4.605438 5.489355 1.638308 6.175029 5.492171 2.076595 3.449914 6.769502 7.669941 1.028734 0.000000 3.367399 3.642104 4.743049 3.056964 2.898010 4.902435 1.659563 1.935771 7.769853 6.012613 1.036907 1.629509 5.760987 6.499085 0.000000 3.429893 2.973588 3.133873 3.557082 4.850242 1.603412 5.707860 4.792546 3.499108 1.956136 6.401377 7.197932 1.032800 1.686466 6.070049 0.000000 5.489376 4.370834 5.342148 6.044336 6.630996 3.033402 7.330168 6.909003 0.967364 4.629957 7.921535 8.843386 2.547549 1.519390 7.744653 3.049250 0.000000 6.041522 4.805669 6.072287 6.524451 7.139378 3.474896 7.681105 7.152120 1.537853 5.437569 8.167476 9.117054 3.027566 2.070435 7.947861 3.717620 0.967270 0.000000 3.642466 3.811060 4.957246 2.821897 3.737340 4.595063 2.892620 0.973514 7.686684 5.791193 2.530159 3.044298 5.285625 6.125586 1.503999 5.608896 7.474657 7.622847 0.000000 4.344612 4.687549 5.579865 3.348129 4.375969 5.415234 3.509482 1.546601 8.573410 6.354220 3.062982 3.314702 6.040603 6.929319 2.064020 6.286468 8.319112 8.473533 0.966846 0.000000 3.611423 3.729036 2.819185 3.664731 4.979226 2.880447 6.054576 5.250173 4.589095 0.973673 6.862139 7.527756 2.541474 3.100783 6.580096 1.516589 4.250783 5.040502 6.175010 6.724999 0.000000 4.319204 4.381750 3.330160 4.547006 5.619481 3.501582 6.789068 6.184760 4.490735 1.546273 7.645772 8.309510 3.072424 3.357848 7.434314 2.079440 4.213172 5.083665 7.102461 7.672880 0.966801 0.000000 2.024783 2.649052 2.592568 3.185883 0.965960 4.278920 2.009609 4.181057 6.292336 4.446322 3.012019 3.454151 5.177444 5.643482 3.607766 5.170200 6.615573 7.148491 4.579313 5.261809 5.310064 5.823040 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:.6432,.7404,-.3875;-.0792,-.4575,-.7269;-.2425,1.8378,-.5445;1.0303,.6457,.969;1.8275,.8867,-1.2049;-1.5075,-.8284,.1339;2.8762,-.1021,-1.0259;2.1417,-.7702,1.6098;-4.1442,-1.4846,-1.7138;-1.7449,1.974,.5966;3.5951,-.8355,-.7998;4.4733,-.4217,-.8117;-2.3463,-.8061,.6522;-3.1128,-1.1468,.0566;3.3853,-1.1327,.1712;-2.4964,.1902,.8792;-4.2846,-1.6478,-.7707;-4.3771,-2.6071,-.6887;2.8252,-1.4587,1.5284;3.4661,-1.2753,2.2287;-2.4801,1.6799,1.1631;-3.2684,2.1201,.8173;1.6205,1.0011,-2.1415; 1.1863109 0.4264321 0.3933305 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= 3.17D-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 -784.017097250449 -784.017097250 1 7.814055213258e+02 -3.179199980379e+03 9.473174811413e+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. PT1030.200S Thu Jun 29 15:00:00 2023 -24.65718 -24.65482 -24.65403 -19.19694 -19.19309 -19.15713 -19.15295 -19.15118 -19.13849 -6.86827 -1.21006 -1.16688 -1.16579 -1.09829 -1.09614 -1.04375 -1.03982 -1.03673 -1.02420 -0.59915 -0.59714 -0.59065 -0.58299 -0.57943 -0.55674 -0.55619 -0.55421 -0.53864 -0.51250 -0.50683 -0.45522 -0.44675 -0.43141 -0.43014 -0.42468 -0.41860 -0.41715 -0.41033 -0.40272 -0.39700 -0.38224 -0.37443 -0.35482 -0.35057 -0.34806 -0.34019 -0.00874 0.00959 0.02276 0.02654 0.05386 0.06355 0.07656 0.09320 0.11024 0.11338 0.11918 0.12752 0.13253 0.13954 0.14376 0.14878 0.15508 0.16158 0.16748 0.16948 0.17290 0.17933 0.18823 0.18940 0.19912 0.20711 0.20973 0.21749 0.22024 0.23048 0.23439 0.24147 0.25653 0.26151 0.26339 0.26943 0.27086 0.28695 0.29109 0.30232 0.30781 0.31136 0.31877 0.32699 0.33606 0.34106 0.34786 0.36191 0.36883 0.39296 0.41660 0.44298 0.45435 0.46997 0.47607 0.47795 0.48612 0.49007 0.50043 0.50188 0.50902 0.51652 0.52217 0.53845 0.53935 0.55265 0.56068 0.60347 0.61381 0.62663 0.64620 0.66599 0.67247 0.74720 0.89813 0.91013 0.91687 0.93051 0.93546 0.94985 0.95685 0.96302 0.97745 0.98650 0.99736 1.00943 1.02583 1.04558 1.05037 1.06391 1.06799 1.08721 1.09661 1.14814 1.15938 1.18541 1.21715 1.23679 1.24309 1.25673 1.27323 1.29038 1.29698 1.30582 1.33760 1.34731 1.36147 1.37416 1.38289 1.39010 1.40293 1.40629 1.42146 1.42864 1.43851 1.44307 1.45377 1.47752 1.47925 1.48293 1.51180 1.53544 1.57867 1.58552 1.61013 1.61288 1.63416 1.63850 1.66745 1.70157 1.75625 1.76976 1.79954 1.81444 1.82717 1.86665 1.92402 1.92861 1.95774 1.96246 1.99095 1.99775 2.03523 2.04193 2.04511 2.09965 2.13402 2.17297 2.20086 2.22003 2.23668 2.26770 2.28894 2.36170 2.37688 2.40791 2.46891 2.53977 2.56273 2.58133 2.61302 2.61640 2.64277 2.67688 2.69024 2.71799 2.75948 2.76882 2.78370 2.81408 3.08811 3.10260 3.11732 3.12400 3.13282 3.15659 3.18269 3.19251 3.21059 3.24518 3.24862 3.27698 3.28316 3.28842 3.31745 3.32283 3.47622 3.49546 3.52372 3.65070 3.65824 3.66829 3.76759 3.79219 3.79779 3.81181 3.81674 3.82252 3.83268 3.84843 3.85121 3.85811 3.86321 3.87184 3.88068 3.90201 3.91677 3.95255 3.95440 4.08201 4.21200 4.21985 4.35730 4.64274 4.64855 4.93502 4.94578 4.96113 5.01425 5.09330 5.11064 5.26315 5.32582 5.35178 5.37140 5.51826 5.57859 5.60040 5.60367 5.65045 5.67910 5.75064 5.76060 6.28937 6.31378 6.36380 6.40899 6.44088 6.48987 6.56463 6.60149 6.63109 14.52524 49.83055 49.83526 49.86447 49.87908 49.89224 49.93065 66.82257 66.83115 66.83728 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 0.968219 -0.455446 -0.438873 -0.450156 -0.767662 0.387033 0.552746 0.341909 0.341916 0.337346 -0.588988 0.369975 -0.647136 0.580252 0.532150 0.522799 -0.647651 0.343249 -0.640689 0.336706 -0.641003 0.334866 0.328438 1.00000 0.4569 -3.7819 -3.6364 5.2664 24.0389 -52.6317 -48.0472 6.5728 11.9915 0.7778 49.5856 -27.0850 -22.5006 6.5728 11.9915 0.7778 86.3268 -20.0801 -18.5520 -73.3522 -56.2347 -29.6277 22.0055 -10.1933 -12.4682 -32.6965 -938.8297 -512.7781 -301.8919 71.2581 172.1275 110.9972 41.3453 97.2868 -28.4037 -233.8165 -258.2850 -163.8127 47.3873 48.7375 35.2008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170973 RMSD=1.295e-09 Dipole=1.0577067,1.7815149,0.0211261 Quadrupole=18.7887055,-0.2436066,-18.545099,-27.2646068,-3.9715712,4.2756532 PG=C01 [X(B1F3H13O6)] 0 0.4132295461 -0.5896909576 0.8088229831 0 0.2216950671 0.730633492 0.2683683472 0 -0.6534938164 -0.8468673127 1.7084756496 0 0.3512612165 -1.5113699269 -0.2614147412 0 1.7008954286 -0.7081453256 1.4570056366 0 -1.2342847039 1.0791602455 -0.5547193263 0 2.8756074987 -0.6076160212 0.6086747116 0 1.5578679222 -1.4300883104 -1.7406776824 0 -2.8202854021 3.7745693127 0.4531406129 0 -2.4144859859 -0.9750129976 1.0300531547 0 3.6636893932 -0.5638097691 -0.0861207379 0 4.3376124648 -1.2142985327 0.1691895304 0 -2.1633759125 1.1151490623 -0.8835180008 0 -2.5618224737 2.0344480547 -0.6502278944 0 3.2478093663 -0.858913047 -0.9889687503 0 -2.662315607 0.3756534678 -0.3630550796 0 -3.2036828456 3.3763781878 -0.340737816 0 -3.0337404649 4.0100406236 -1.0515133133 0 2.4002342657 -1.215697232 -2.1790676088 0 2.6976072914 -2.0382967482 -2.591002023 0 -3.1736913957 -0.8008915445 0.4458208987 0 -3.9000478467 -0.5459849183 1.0307427557 0 1.7836562656 -0.1306757554 2.2269135418 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:.4132,-.5897,.8088;.2217,.7306,.2684;-.6535,-.8469,1.7085;.3513,-1.5114,-.2614;1.7009,-.7081,1.457;-1.2343,1.0792,-.5547;2.8756,-.6076,.6087;1.5579,-1.4301,-1.7407;-2.8203,3.7746,.4531;-2.4145,-.975,1.0301;3.6637,-.5638,-.0861;4.3376,-1.2143,.1692;-2.1634,1.1151,-.8835;-2.5618,2.0344,-.6502;3.2478,-.8589,-.989;-2.6623,.3757,-.3631;-3.2037,3.3764,-.3407;-3.0337,4.01,-1.0515;2.4002,-1.2157,-2.1791;2.6976,-2.0383,-2.591;-3.1737,-.8009,.4458;-3.9,-.546,1.0307;1.7837,-.1307,2.2269; 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/ CONF109 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 46 666.4686404062 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) -0.0205109334 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439456 0.000000 1.418948 2.308327 0.000000 1.413768 2.307387 2.309018 0.000000 1.446463 2.381381 2.371841 2.328014 0.000000 2.712677 1.708456 3.028028 3.051365 3.982057 0.000000 2.470564 2.991650 3.704235 2.818892 1.452488 4.592376 0.000000 2.918290 3.238880 4.138469 1.910687 3.281286 3.936870 2.816444 0.000000 5.443243 4.307358 5.256285 6.205679 6.445429 3.285789 7.188250 7.146295 0.000000 2.862410 3.230920 1.891500 3.099181 4.146067 2.850264 5.319552 4.864529 4.801670 0.000000 3.371511 3.694397 4.683884 3.449751 2.500926 5.187397 1.051538 2.814690 7.820119 6.193476 0.000000 4.024928 4.553391 5.235986 4.020531 2.977740 6.068775 1.642763 3.379517 8.729544 6.810960 0.970820 0.000000 3.522697 2.676426 3.584367 3.689040 4.871863 0.986212 5.530453 4.589184 3.048065 2.844923 6.116325 6.985511 0.000000 4.226804 3.208071 4.184158 4.605438 5.489355 1.638308 6.175029 5.492171 2.076595 3.449914 6.769502 7.669941 1.028734 0.000000 3.367399 3.642104 4.743049 3.056964 2.898010 4.902435 1.659563 1.935771 7.769853 6.012613 1.036907 1.629509 5.760987 6.499085 0.000000 3.429893 2.973588 3.133873 3.557082 4.850242 1.603412 5.707860 4.792546 3.499108 1.956136 6.401377 7.197932 1.032800 1.686466 6.070049 0.000000 5.489376 4.370834 5.342148 6.044336 6.630996 3.033402 7.330168 6.909003 0.967364 4.629957 7.921535 8.843386 2.547549 1.519390 7.744653 3.049250 0.000000 6.041522 4.805669 6.072287 6.524451 7.139378 3.474896 7.681105 7.152120 1.537853 5.437569 8.167476 9.117054 3.027566 2.070435 7.947861 3.717620 0.967270 0.000000 3.642466 3.811060 4.957246 2.821897 3.737340 4.595063 2.892620 0.973514 7.686684 5.791193 2.530159 3.044298 5.285625 6.125586 1.503999 5.608896 7.474657 7.622847 0.000000 4.344612 4.687549 5.579865 3.348129 4.375969 5.415234 3.509482 1.546601 8.573410 6.354220 3.062982 3.314702 6.040603 6.929319 2.064020 6.286468 8.319112 8.473533 0.966846 0.000000 3.611423 3.729036 2.819185 3.664731 4.979226 2.880447 6.054576 5.250173 4.589095 0.973673 6.862139 7.527756 2.541474 3.100783 6.580096 1.516589 4.250783 5.040502 6.175010 6.724999 0.000000 4.319204 4.381750 3.330160 4.547006 5.619481 3.501582 6.789068 6.184760 4.490735 1.546273 7.645772 8.309510 3.072424 3.357848 7.434314 2.079440 4.213172 5.083665 7.102461 7.672880 0.966801 0.000000 2.024783 2.649052 2.592568 3.185883 0.965960 4.278920 2.009609 4.181057 6.292336 4.446322 3.012019 3.454151 5.177444 5.643482 3.607766 5.170200 6.615573 7.148491 4.579313 5.261809 5.310064 5.823040 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:.6432,.7404,-.3875;-.0792,-.4575,-.7269;-.2425,1.8378,-.5445;1.0303,.6457,.969;1.8275,.8867,-1.2049;-1.5075,-.8284,.1339;2.8762,-.1021,-1.0259;2.1417,-.7702,1.6098;-4.1442,-1.4846,-1.7138;-1.7449,1.974,.5966;3.5951,-.8355,-.7998;4.4733,-.4217,-.8117;-2.3463,-.8061,.6522;-3.1128,-1.1468,.0566;3.3853,-1.1327,.1712;-2.4964,.1902,.8792;-4.2846,-1.6478,-.7707;-4.3771,-2.6071,-.6887;2.8252,-1.4587,1.5284;3.4661,-1.2753,2.2287;-2.4801,1.6799,1.1631;-3.2684,2.1201,.8173;1.6205,1.0011,-2.1415; 1.1863109 0.4264321 0.3933305 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= 6.34D-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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022019655254 -784.055533449235 -0.033513793981 -784.055682294801 -0.000148845566 -784.055831946669 -0.000149651867 -784.055839553180 -0.000007606512 -784.055840352704 -0.000000799524 -784.055840373496 -0.000000020791 -784.055840381532 -0.000000008036 -784.055840381540 -0.000000000008 -784.055840382 9 7.812925098677e+02 -3.179385000276e+03 9.475767693655e+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. PT1266.200S Thu Jun 29 15:02:40 2023 -24.65535 -24.65286 -24.65214 -19.19639 -19.19248 -19.15683 -19.15268 -19.15088 -19.13679 -6.85814 -1.20632 -1.16392 -1.16284 -1.09715 -1.09502 -1.04268 -1.03859 -1.03553 -1.02164 -0.59712 -0.59577 -0.58890 -0.58171 -0.57743 -0.55539 -0.55499 -0.55271 -0.53562 -0.50958 -0.50385 -0.45426 -0.44615 -0.43092 -0.42945 -0.42372 -0.41844 -0.41677 -0.41046 -0.40196 -0.39610 -0.38148 -0.37334 -0.35512 -0.35074 -0.34822 -0.33965 -0.00953 0.00911 0.02199 0.02572 0.05289 0.06123 0.07454 0.09149 0.10774 0.11032 0.11557 0.12527 0.12916 0.13331 0.14119 0.14499 0.15092 0.15987 0.16549 0.16661 0.17062 0.17703 0.18290 0.18499 0.19403 0.20379 0.20505 0.21221 0.21678 0.22393 0.22700 0.23448 0.24636 0.25033 0.25425 0.26254 0.26689 0.27626 0.28664 0.29162 0.30045 0.30194 0.31041 0.31278 0.31776 0.32997 0.33950 0.35283 0.35712 0.38451 0.39437 0.40488 0.40912 0.41901 0.43783 0.44922 0.45987 0.46208 0.46638 0.47829 0.48112 0.48710 0.49666 0.50745 0.51169 0.51476 0.51894 0.53811 0.53907 0.56330 0.56766 0.58667 0.58926 0.60072 0.61677 0.63324 0.63688 0.65052 0.65365 0.65845 0.66424 0.67924 0.68264 0.70557 0.71936 0.72689 0.76370 0.77545 0.78637 0.79002 0.80200 0.80930 0.82293 0.83073 0.83578 0.83911 0.86261 0.86867 0.88217 0.88608 0.89732 0.91709 0.93032 0.94212 0.94464 0.96300 0.97591 0.98823 1.00083 1.00518 1.01073 1.01423 1.01864 1.02980 1.03784 1.04134 1.06499 1.07043 1.08086 1.08381 1.10369 1.10888 1.11835 1.12536 1.13254 1.14548 1.15702 1.15735 1.17390 1.18907 1.20320 1.21459 1.22176 1.22984 1.24401 1.24497 1.26562 1.26633 1.27122 1.29093 1.30359 1.31069 1.32407 1.33024 1.34373 1.34894 1.35594 1.36632 1.38526 1.40084 1.40546 1.41502 1.42760 1.43838 1.44288 1.45104 1.46603 1.47632 1.48900 1.50391 1.50841 1.51542 1.53958 1.54030 1.55477 1.56878 1.58092 1.59071 1.59251 1.60575 1.61778 1.63799 1.64673 1.67149 1.67828 1.68459 1.69319 1.70783 1.73349 1.74132 1.75260 1.78908 1.80526 1.82994 1.83794 1.87202 1.89933 1.92097 1.95407 1.97225 1.99351 2.02486 2.05954 2.08316 2.16332 2.19114 2.21278 2.23755 2.24611 2.25764 2.28941 2.32631 2.35649 2.44835 2.51564 2.54380 2.58533 2.65553 2.66725 2.68471 2.69803 2.72339 2.75422 2.77099 2.77795 2.78149 2.79215 2.81164 2.85409 2.89503 2.92715 2.93530 2.98364 3.00459 3.02798 3.09711 3.12232 3.14496 3.16445 3.18174 3.19020 3.22324 3.23895 3.24445 3.27541 3.28736 3.29052 3.32098 3.32692 3.35054 3.36010 3.37050 3.37915 3.39172 3.41770 3.41981 3.44676 3.46283 3.47887 3.49742 3.51004 3.51739 3.54945 3.55962 3.59429 3.65661 3.72256 3.73105 3.74080 3.83631 3.88841 3.89412 3.90859 3.97248 4.00088 4.00417 4.00696 4.01395 4.04082 4.04726 4.06695 4.09634 4.10622 4.13579 4.16110 4.20982 4.22244 4.29421 4.30648 4.33486 4.34698 4.37665 4.38827 4.53087 4.54289 4.59584 4.60134 4.62543 4.65272 4.65796 4.67010 4.68998 4.71534 4.73001 4.74115 4.74800 4.77450 4.78467 4.79481 4.82052 4.83880 4.86177 4.88111 4.89821 4.92396 4.93265 4.94962 4.95309 4.97754 4.98195 5.01081 5.03116 5.04025 5.05617 5.08527 5.09866 5.10650 5.12198 5.12718 5.13735 5.14663 5.17194 5.17948 5.20470 5.21574 5.22943 5.25245 5.25897 5.27363 5.28474 5.29366 5.29968 5.35675 5.37923 5.38622 5.40743 5.41181 5.42304 5.43824 5.45973 5.47521 5.49319 5.50382 5.57260 5.58232 5.58437 5.60032 5.60970 5.62145 5.62842 5.64913 5.66793 5.71480 5.71829 5.73632 5.74015 5.75617 5.83433 5.84866 5.89081 5.93256 5.94507 6.14536 6.40796 6.43650 6.46285 6.52927 6.54688 6.57028 6.64271 6.64584 6.65210 6.65782 6.68610 6.69445 6.70193 6.70854 6.73464 6.74914 6.77869 6.78578 6.82160 6.86143 6.88009 6.92853 6.95086 6.96991 6.97679 6.98825 7.00366 7.00656 7.03176 7.06849 7.08434 7.09482 7.13472 7.15499 7.20655 7.31275 7.35269 7.38170 7.43935 7.45440 7.66162 8.04510 8.06039 14.35484 14.36209 14.37302 14.37823 14.38380 14.38820 14.39002 14.39911 14.40056 14.40644 14.40944 14.41828 14.43183 14.44102 14.46814 14.47149 14.48256 14.54198 14.64013 14.66188 14.66677 14.67805 14.81340 14.82308 14.90772 14.92899 14.96492 15.04294 15.04558 15.04809 16.02135 19.33353 19.34180 19.35021 19.36299 19.38822 19.40467 19.41200 19.42447 19.45261 19.52758 19.54397 19.55254 19.57110 19.62694 19.64073 49.94161 49.95668 49.98744 50.02674 50.03252 50.16104 66.97170 67.05668 67.06098 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 1.323058 -0.491530 -0.490382 -0.500940 -1.049451 0.420460 0.718084 0.393851 0.307954 0.393725 -0.700214 0.316787 -0.765448 0.671313 0.641958 0.630766 -0.632469 0.312583 -0.696343 0.296454 -0.704557 0.297025 0.307314 1.00000 0.3764 -3.8950 -3.4695 5.2297 24.2688 -52.1018 -47.6589 6.1326 11.2005 0.7491 49.4328 -26.9378 -22.4949 6.1326 11.2005 0.7491 82.0827 -20.7336 -17.9401 -71.0262 -57.1774 -28.5429 21.3059 -9.9041 -11.6206 -32.0114 -924.3895 -511.1225 -301.3254 68.0613 163.2601 107.3981 39.4399 93.4843 -27.2857 -232.7208 -257.9662 -162.3522 46.0563 46.7176 32.4595 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF109 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558404 RMSD=7.300e-09 Dipole=1.0209339,1.785491,-0.0558596 Quadrupole=19.216133,-0.7285151,-18.4876179,-26.8134865,-3.8143425,4.1112297 PG=C01 [X(B1F3H13O6)] 0 0.4132295461 -0.5896909576 0.8088229831 0 0.2216950671 0.730633492 0.2683683472 0 -0.6534938164 -0.8468673127 1.7084756496 0 0.3512612165 -1.5113699269 -0.2614147412 0 1.7008954286 -0.7081453256 1.4570056366 0 -1.2342847039 1.0791602455 -0.5547193263 0 2.8756074987 -0.6076160212 0.6086747116 0 1.5578679222 -1.4300883104 -1.7406776824 0 -2.8202854021 3.7745693127 0.4531406129 0 -2.4144859859 -0.9750129976 1.0300531547 0 3.6636893932 -0.5638097691 -0.0861207379 0 4.3376124648 -1.2142985327 0.1691895304 0 -2.1633759125 1.1151490623 -0.8835180008 0 -2.5618224737 2.0344480547 -0.6502278944 0 3.2478093663 -0.858913047 -0.9889687503 0 -2.662315607 0.3756534678 -0.3630550796 0 -3.2036828456 3.3763781878 -0.340737816 0 -3.0337404649 4.0100406236 -1.0515133133 0 2.4002342657 -1.215697232 -2.1790676088 0 2.6976072914 -2.0382967482 -2.591002023 0 -3.1736913957 -0.8008915445 0.4458208987 0 -3.9000478467 -0.5459849183 1.0307427557 0 1.7836562656 -0.1306757554 2.2269135418