Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF5 water EM64L-G16RevC.01 16-Jul-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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4918;.5821,2.1996,-.1833;-4.2177,.7277,.8414;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8474;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4722,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5185395/Gau-36062.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5185395/" 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/ CONF5 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 R23 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 20 9 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3879 1.4077 1.4155 1.4655 1.8785 1.9572 1.3591 0.9654 1.0826 0.97 0.9657 0.9697 0.9648 1.0507 1.0577 1.4403 1.0359 0.9692 1.4845 1.4216 0.965 0.9712 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 9 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.2815 108.7216 111.1759 108.6794 106.6244 111.3208 126.3256 119.7176 117.5677 113.1839 109.0423 107.0358 107.1336 108.0709 106.8215 108.1411 107.5604 106.0179 105.066 108.6171 108.4548 104.9111 104.0922 108.2297 104.6998 105.8127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 11 13 11 3 5 4 11 13 11 3 6 9 12 14 15 20 6 9 12 14 15 20 13 17 17 21 19 19 13 17 17 21 19 19 22 8 1 1 1 7 22 8 1 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7167 178.5687 176.2336 177.7571 168.4535 179.8677 169.8556 178.0691 178.6357 180.6705 172.252 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 D28 D29 D30 D31 D32 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 9 9 9 6 23 6 23 6 23 8 15 12 18 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 34.4829 -84.6049 155.2964 -44.9768 75.0845 -167.7769 176.4208 -54.9724 56.1813 -175.2119 -62.1999 66.4069 119.631 8.7184 -4.0333 108.1655 36.3239 -78.9254 -93.7281 151.0226 62.1842 -50.3942 -52.4967 -165.0751 -171.1581 -60.2465 -56.7882 54.1234 102.049 -9.0677 -142.6313 106.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 675.3327694902 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 28 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00234 0.00299 0.00463 0.00737 0.00989 0.01312 0.01482 0.01558 0.01879 0.02040 0.02181 0.02576 0.02608 0.03150 0.03619 0.03834 0.03985 0.04491 0.04602 0.05018 0.05149 0.05692 0.05874 0.06494 0.07296 0.08425 0.08737 0.09118 0.09795 0.09889 0.10702 0.10856 0.11523 0.12016 0.12454 0.13566 0.13735 0.14169 0.14690 0.15236 0.15832 0.17269 0.19395 0.21587 0.31579 0.35166 0.36373 0.38674 0.40410 0.42141 0.43783 0.45802 0.51896 0.53357 0.53501 0.53733 0.54079 0.54319 0.54439 0.55503 0.56305 0.74421 -1.08161935e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 A37 A38 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 D28 D29 D30 D31 D32 2.64615 2.68004 2.74241 2.73776 3.43377 3.38262 2.71079 1.82557 1.99799 1.83460 1.82710 1.84437 1.82710 1.97613 1.97514 2.77500 1.95466 1.83404 2.85313 2.77552 1.82736 1.84290 1.83924 1.92719 1.87760 1.96476 1.86928 1.88470 1.93829 2.07587 2.07373 2.01169 1.96014 1.92145 1.88752 1.88725 1.89330 1.83851 1.89995 1.90102 1.86162 1.84679 1.93652 1.93758 1.84881 1.87199 1.94328 1.84501 1.76737 3.04964 3.00566 3.13409 2.96265 3.11794 2.97979 3.13573 3.12651 3.08074 3.08560 3.14581 3.15938 0.50435 -1.53514 2.65930 -0.61245 1.45945 -2.76972 -3.09151 -0.87200 1.05967 -3.00400 -0.98494 1.23457 2.43908 0.37866 -0.16464 1.89504 0.41469 -1.60736 -1.80092 2.46022 1.32246 -0.69112 -0.72323 -2.73682 2.78049 -1.49398 -1.46653 0.54219 2.03300 0.10825 -2.24583 2.11260 0.00003 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00011 0.00003 -0.00000 -0.00014 -0.00013 -0.00006 0.00060 0.00001 -0.00023 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00008 0.00002 -0.00028 0.00011 -0.00000 0.00000 -0.00003 -0.00004 -0.00005 0.00002 -0.00002 0.00003 0.00006 0.00028 -0.00003 -0.00010 0.00001 -0.00014 0.00017 0.00002 0.00004 -0.00008 -0.00011 -0.00006 -0.00012 0.00002 0.00003 -0.00023 -0.00001 -0.00020 0.00006 0.00002 0.00018 0.00011 0.00023 0.00006 -0.00005 0.00005 -0.00003 0.00010 0.00002 -0.00015 0.00008 0.00005 0.00021 -0.00011 -0.00002 -0.00009 -0.00047 -0.00056 -0.00050 0.00002 -0.00026 0.00004 -0.00024 0.00001 -0.00027 -0.00009 0.00024 0.00043 0.00042 0.00003 0.00020 0.00017 0.00034 0.00006 0.00006 -0.00011 -0.00010 -0.00023 -0.00048 0.00002 -0.00023 0.00003 -0.00011 -0.00019 -0.00033 0.00008 -0.00005 -0.00005 -0.00002 -0.00027 0.00010 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00006 0.00000 0.00002 0.00008 -0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00032 -0.00031 0.00012 0.00021 -0.00012 0.00002 -0.00000 -0.00013 -0.00000 -0.00008 -0.00003 0.00003 0.00001 -0.00011 -0.00019 -0.00000 0.00007 0.00005 0.00002 0.00000 -0.00016 0.00021 0.00007 0.00007 0.00000 -0.00020 0.00007 -0.00010 -0.00011 -0.00002 0.00010 -0.00012 -0.00005 -0.00009 -0.00008 -0.00028 -0.00028 -0.00027 0.00014 0.00027 0.00019 0.00031 0.00015 0.00028 -0.00054 -0.00029 0.00022 0.00009 -0.00022 -0.00010 -0.00048 -0.00037 -0.00014 -0.00015 -0.00011 -0.00012 0.00033 0.00025 0.00030 0.00022 0.00019 0.00015 0.00011 0.00006 0.00019 -0.00002 -0.00005 -0.00016 -0.00040 0.00004 0.00059 -0.00001 -0.00024 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00013 0.00009 0.00004 -0.00020 0.00003 0.00000 0.00001 -0.00004 -0.00007 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00061 -0.00034 0.00002 0.00022 -0.00026 0.00019 0.00002 -0.00009 -0.00008 -0.00019 -0.00009 -0.00010 0.00003 -0.00008 -0.00042 -0.00001 -0.00014 0.00011 0.00004 0.00018 -0.00005 0.00044 0.00013 0.00002 0.00005 -0.00023 0.00017 -0.00007 -0.00025 0.00006 0.00015 0.00009 -0.00016 -0.00011 -0.00018 -0.00076 -0.00084 -0.00077 0.00016 0.00001 0.00023 0.00007 0.00016 0.00001 -0.00063 -0.00005 0.00065 0.00052 -0.00019 0.00010 -0.00031 -0.00003 -0.00008 -0.00009 -0.00021 -0.00022 0.00010 -0.00022 0.00032 -0.00001 0.00022 0.00004 -0.00008 -0.00027 2.64633 2.68002 2.74236 2.73760 3.43337 3.38267 2.71139 1.82556 1.99775 1.83458 1.82711 1.84439 1.82711 1.97617 1.97517 2.77487 1.95475 1.83409 2.85293 2.77555 1.82736 1.84291 1.83920 1.92712 1.87759 1.96476 1.86930 1.88474 1.93832 2.07648 2.07340 2.01171 1.96035 1.92119 1.88771 1.88726 1.89321 1.83843 1.89976 1.90093 1.86153 1.84682 1.93645 1.93716 1.84880 1.87185 1.94340 1.84505 1.76756 3.04959 3.00610 3.13423 2.96267 3.11798 2.97956 3.13591 3.12644 3.08049 3.08566 3.14596 3.15947 0.50419 -1.53525 2.65913 -0.61321 1.45861 -2.77049 -3.09135 -0.87200 1.05990 -3.00393 -0.98477 1.23458 2.43845 0.37861 -0.16400 1.89556 0.41450 -1.60726 -1.80123 2.46019 1.32238 -0.69121 -0.72345 -2.73704 2.78059 -1.49420 -1.46621 0.54218 2.03322 0.10828 -2.24592 2.11233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001018 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.407918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 20 9 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4003 1.4182 1.4512 1.4488 1.8171 1.79 1.4345 0.966 1.0573 0.9708 0.9669 0.976 0.9669 1.0457 1.0452 1.4685 1.0344 0.9705 1.5098 1.4687 0.967 0.9752 0.9733 -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 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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 9 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.42 107.5788 112.5724 107.1019 107.9855 111.0561 118.9387 118.8162 115.2613 112.3076 110.0908 108.147 108.1312 108.478 105.3391 108.859 108.9207 106.6632 105.8136 110.9546 111.0151 105.929 107.257 111.3418 105.7111 101.2631 -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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 4 11 13 11 3 5 4 11 13 11 6 9 12 14 15 20 6 9 12 14 15 13 17 17 21 19 19 13 17 17 21 19 22 8 1 1 1 7 22 8 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.7312 -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 = 0.0 172.2119 179.5703 169.7474 178.6445 170.7292 179.6643 179.1358 176.5133 176.7919 180.2418 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 D28 D29 D30 D31 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 20 20 20 9 9 9 6 23 6 23 6 23 8 15 12 18 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 28.8974 -87.9569 152.3669 -35.0909 83.6204 -158.6935 -177.1305 -49.962 60.7149 -172.1167 -56.4326 70.7358 139.7492 21.6956 -9.4334 108.5779 23.7598 -92.0949 -103.185 140.9603 75.7716 -39.5983 -41.4382 -156.8082 159.3101 -85.5987 -84.0262 31.065 116.4824 6.2021 -128.6768 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0207808774 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:-.098,-.5992,-.717;.9736,-.5073,-1.5943;.3283,-1.1148,.5215;-.6283,.6968,-.5103;-1.1202,-1.5186,-1.2245;-2.1958,-1.7635,-.4306;3.3954,.8738,-.8859;2.6418,-.0254,2.4917;.5821,2.1996,-.1833;-4.2177,.7277,.8413;3.3407,1.3124,-.0224;2.5074,1.9516,-.054;-3.0524,-1.9283,.2106;-3.2548,-1.0264,.6782;3.1506,.5609,.6973;-2.7977,-2.5631,.8972;1.3385,2.793,-.0567;1.3587,3.3459,-.8473;2.8397,-.45,1.6473;1.9899,-.8078,1.3423;-3.4723,.3092,1.2886;-2.7063,.8408,1.038;-1.4281,-1.2927,-2.1112; 0.000000 1.387906 0.000000 1.407677 2.293968 0.000000 1.415502 2.278393 2.293802 0.000000 1.465530 2.354478 2.304292 2.379061 0.000000 2.416294 3.602403 2.774558 2.918251 1.359088 0.000000 3.795009 2.876566 3.916993 4.045124 5.121465 6.198741 0.000000 4.258169 4.439710 3.228171 4.497518 5.494819 5.912991 3.575573 0.000000 2.929326 3.077619 3.398057 1.957188 4.219854 4.846037 3.188479 4.043447 0.000000 4.600144 5.865743 4.915549 3.835528 4.348300 3.451343 7.807943 7.095336 5.123880 0.000000 3.995165 3.374245 3.906657 4.046035 5.418449 6.346702 0.970031 2.932390 2.902292 7.630023 0.000000 3.706018 3.281990 3.805668 3.408218 5.154846 6.005362 1.625455 3.226098 1.945597 6.893992 1.050693 0.000000 3.369825 4.635255 3.491049 3.645127 2.441434 1.082601 7.115384 6.422548 5.514048 2.968198 7.171369 6.784989 0.000000 3.477782 4.828389 3.587581 3.358622 2.901565 1.701255 7.091041 6.249885 5.086386 2.007636 7.032906 6.527523 1.035926 0.000000 3.728200 3.336464 3.287019 3.969519 5.124222 5.937921 1.632277 1.955135 3.171488 7.371569 1.057743 1.706532 6.701528 6.599176 0.000000 3.708248 4.965534 3.465566 4.160994 2.899402 1.662745 7.303847 6.210506 5.939180 3.584516 7.317432 7.030781 0.969183 1.618116 6.721698 0.000000 3.742514 3.659122 4.077456 2.910008 5.098885 5.778604 2.932866 4.017045 0.969659 5.995236 2.490437 1.440270 6.453068 6.018820 2.972279 6.834122 0.000000 4.207440 3.943753 4.778414 3.328593 5.472683 6.238071 3.203272 4.915450 1.535547 6.387668 2.957058 1.973069 6.956585 6.536707 3.654184 7.432002 0.964998 0.000000 3.773864 3.740775 2.831358 4.242311 5.006988 5.603477 2.911686 0.965676 3.932976 7.200197 2.478819 2.961818 6.242315 6.197920 1.421581 6.066940 3.959011 4.777538 0.000000 2.939955 3.121945 1.878532 3.542687 4.094669 4.645034 3.125333 1.535711 3.654291 6.414238 2.860410 3.135551 5.287830 5.291085 1.906942 5.118593 3.917493 4.737670 0.971193 0.000000 4.029100 5.361289 4.130373 3.387352 3.897241 2.980083 7.225796 6.240299 4.709348 0.964824 7.010109 6.344855 2.518906 1.484462 6.653949 2.976256 5.578739 6.092762 6.367532 5.575425 0.000000 3.457964 4.721065 3.646899 2.595408 3.633379 3.033099 6.397969 5.609496 3.761891 1.528275 6.157416 5.441527 2.910746 1.979059 5.873508 3.408002 4.622783 5.133665 5.726747 4.986464 0.965410 0.000000 2.047888 2.579200 3.169810 2.675906 0.965427 1.906662 5.427874 6.273547 4.466976 4.536612 5.821635 5.499652 2.903929 3.344918 5.682274 3.541202 5.344865 5.556954 5.748946 4.883055 4.278195 4.012852 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:-.3226,-.5719,-.6443;.7139,-.992,-1.4661;-.1094,-1.0145,.6749;-.3598,.8431,-.6472;-1.6032,-1.1395,-1.0751;-2.6975,-.8719,-.3149;3.4664,-.4574,-.8238;2.4358,-.5249,2.5994;1.3038,1.8579,-.465;-3.7083,2.3286,.4896;3.5688,.0953,-.0332;3.0161,.9736,-.198;-3.5583,-.6295,.2952;-3.429,.3449,.6225;3.1232,-.4266,.7717;-3.5465,-1.204,1.0757;2.2211,2.1606,-.3803;2.4376,2.5478,-1.2373;2.4723,-1.112,1.8335;1.5515,-1.1906,1.5348;-3.1605,1.7467,1.0302;-2.2554,1.9332,.7509;-1.8091,-.9541,-1.9999; 1.1896088 0.4714111 0.4394268 -24.65181 -24.64907 -24.64462 -19.18883 -19.18517 -19.15863 -19.15816 -19.15777 -19.13816 -6.85916 -1.20811 -1.16429 -1.16021 -1.09363 -1.08888 -1.04988 -1.04643 -1.04194 -1.02269 -0.59096 -0.58547 -0.58461 -0.58308 -0.58038 -0.56082 -0.55852 -0.55739 -0.53602 -0.50986 -0.50542 -0.45612 -0.44826 -0.43442 -0.42930 -0.42371 -0.41518 -0.41366 -0.40837 -0.39581 -0.39354 -0.37547 -0.36966 -0.35551 -0.35461 -0.35329 -0.33779 -0.01170 0.00904 0.02179 0.02385 0.06043 0.06342 0.07471 0.09673 0.10140 0.11559 0.12129 0.12987 0.13395 0.13776 0.14450 0.15141 0.15454 0.16226 0.16636 0.17304 0.17531 0.18315 0.18652 0.19075 0.19794 0.20463 0.20759 0.21706 0.22135 0.22949 0.23438 0.24854 0.25531 0.26734 0.27072 0.28003 0.28220 0.29259 0.29418 0.29712 0.31010 0.31446 0.33123 0.33442 0.34632 0.35030 0.36659 0.37280 0.38497 0.39542 0.41501 0.43777 0.45056 0.46670 0.47852 0.48610 0.49569 0.50425 0.50749 0.51747 0.52144 0.52740 0.53418 0.54809 0.56817 0.57974 0.58904 0.60017 0.61778 0.63288 0.65020 0.66654 0.66934 0.75286 0.88024 0.89558 0.91944 0.93314 0.94061 0.94554 0.96886 0.97536 0.99449 0.99843 1.01318 1.01444 1.02150 1.03357 1.04212 1.07684 1.08727 1.09277 1.10735 1.14658 1.16396 1.16929 1.19781 1.22197 1.25488 1.25667 1.27957 1.29163 1.31869 1.32732 1.33091 1.34926 1.36247 1.38792 1.39435 1.40002 1.41233 1.42248 1.43036 1.43539 1.45209 1.45901 1.47338 1.48875 1.50378 1.52782 1.55712 1.58437 1.59868 1.60054 1.63768 1.63850 1.65661 1.66166 1.68544 1.70480 1.73669 1.74018 1.80590 1.81236 1.82322 1.85899 1.92874 1.94959 1.96420 1.96760 1.98459 1.99425 1.99973 2.01777 2.06306 2.07700 2.13215 2.15806 2.19131 2.24143 2.26670 2.30553 2.32878 2.34718 2.36757 2.38105 2.44400 2.57009 2.57718 2.58653 2.60333 2.63541 2.64929 2.66958 2.69237 2.72457 2.79082 2.79396 2.82968 2.83723 3.10646 3.11527 3.12615 3.13830 3.15757 3.17215 3.17417 3.19577 3.25123 3.26612 3.27076 3.27766 3.28666 3.29123 3.29477 3.30283 3.47991 3.48298 3.49851 3.61832 3.67738 3.70448 3.77306 3.78659 3.80344 3.81606 3.82358 3.82909 3.83718 3.84262 3.85267 3.87042 3.87146 3.88818 3.89966 3.90722 3.91811 3.95951 3.97346 4.10027 4.24071 4.26323 4.38358 4.64918 4.66586 4.93611 4.94369 4.96295 5.00862 5.10248 5.12940 5.25551 5.31872 5.35857 5.38403 5.51862 5.58793 5.60140 5.61397 5.67605 5.68266 5.82531 5.85924 6.29639 6.30579 6.36298 6.40888 6.45194 6.50020 6.57850 6.59854 6.64396 14.55799 49.84194 49.84997 49.87483 49.88314 49.89764 49.93791 66.82342 66.83872 66.84404 1-A. -2.0112 4.6742 0.0644 5.0889 -12.4632 -51.3525 -46.4911 0.5385 -3.7819 -7.2070 24.3057 -14.5836 -9.7221 0.5385 -3.7819 -7.2070 -49.3255 37.5339 6.5800 -26.4911 26.3362 -10.3365 15.9225 1.3373 -15.7420 1.8195 -1617.5604 -520.5596 -310.1968 -70.6084 -128.0418 -30.2711 -46.7399 66.1923 -19.3957 -295.2901 -301.9125 -161.2633 -52.4960 -59.5557 65.5979 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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; 0.000000 1.400280 0.000000 1.418215 2.314707 0.000000 1.451223 2.300934 2.308217 0.000000 1.448761 2.370043 2.319289 2.390757 0.000000 2.435248 3.668429 2.834566 2.871006 1.434490 0.000000 4.176006 3.195007 4.352680 4.337965 5.485503 6.609287 0.000000 4.267507 4.293395 3.254551 4.622185 5.499001 6.052521 3.638657 0.000000 2.795419 2.882060 3.359078 1.790008 4.034014 4.656099 3.321720 4.325557 0.000000 4.319350 5.549315 4.577162 3.355830 4.348163 3.487382 7.495995 6.807899 4.396303 0.000000 4.117406 3.428290 4.095966 4.101811 5.524646 6.490762 0.970826 3.002747 2.942669 7.039003 0.000000 3.733729 3.225764 3.910556 3.391009 5.148692 6.023940 1.633534 3.428387 1.982653 6.221120 1.045725 0.000000 3.339448 4.650305 3.521056 3.501689 2.489197 1.057290 7.460822 6.589360 5.246592 3.041163 7.249203 6.730315 0.000000 3.333651 4.707405 3.455441 3.105365 2.892195 1.663239 7.236598 6.286755 4.717658 2.068059 6.915273 6.308248 1.034362 0.000000 3.735705 3.221486 3.401379 3.949983 5.129302 6.028286 1.632939 2.027442 3.170391 6.810053 1.045201 1.696707 6.761935 6.472922 0.000000 3.777002 5.084999 3.621319 4.135847 2.971731 1.650204 7.827894 6.543705 5.840926 3.653696 7.584960 7.162773 0.970533 1.631832 6.981706 0.000000 3.650077 3.508365 4.074899 2.760104 4.951419 5.616939 2.987698 4.337818 0.976000 5.170656 2.513115 1.468468 6.200439 5.639011 2.990282 6.765278 0.000000 4.156885 3.855913 4.810792 3.223467 5.343767 6.073586 3.269856 5.225503 1.549850 5.573962 3.015890 2.026609 6.684630 6.151351 3.686427 7.337121 0.966996 0.000000 3.631064 3.455125 2.783907 4.159413 4.873319 5.612909 2.962302 0.966859 3.937638 6.722023 2.513765 3.003173 6.276137 6.070809 1.468740 6.298745 4.022487 4.840730 0.000000 2.794093 2.891142 1.817070 3.422962 3.980443 4.651058 3.342193 1.550296 3.573829 5.917790 2.945804 3.156460 5.306063 5.132078 1.989493 5.329764 3.889799 4.725309 0.975219 0.000000 3.619723 4.919385 3.693779 2.830629 3.732831 2.894279 6.905173 5.963934 4.016488 0.966858 6.436380 5.705678 2.533401 1.509813 6.100107 3.040048 4.829662 5.362091 5.882345 5.049815 0.000000 2.906443 4.108597 3.160219 1.913516 3.282731 2.819500 5.996672 5.403086 3.058673 1.546523 5.557335 4.793363 2.821003 1.949574 5.295943 3.429615 3.901807 4.422776 5.235730 4.437018 0.973284 0.000000 2.023525 2.553473 3.175594 2.700954 0.966049 1.985718 5.705932 6.240025 4.237123 4.654334 5.859057 5.428928 2.966939 3.396662 5.611111 3.597960 5.143007 5.366143 5.550531 4.718124 4.205913 3.715593 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:-.4007,-.6086,-.5952;.6895,-.9542,-1.4032;-.2147,-1.0983,.7227;-.4418,.8396,-.5105;-1.6535,-1.1365,-1.096;-2.8183,-.763,-.3467;3.75,-.2249,-.8469;2.5275,-1.0663,2.4753;1.1012,1.7466,-.4851;-3.0236,2.5141,.8281;3.5854,.242,-.0118;2.9298,1.0334,-.2048;-3.6309,-.4045,.2268;-3.293,.4703,.6632;3.118,-.4226,.6457;-3.83,-1.0481,.9254;1.9876,2.1442,-.3914;2.1583,2.6065,-1.2234;2.43,-1.3479,1.5555;1.4765,-1.2922,1.3582;-2.5753,1.7132,1.1319;-1.7505,1.6617,.6178;-1.7851,-.9417,-2.033; 1.2247201 0.5100066 0.4623107 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 2.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -7.91256169e-01 1.83897111e+00 2.53246503e-02 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 -0.006167019 -0.004452386 -0.001333807 0.008669277 0.000807425 -0.006879362 0.003168525 -0.002583813 0.008185356 -0.002944478 0.008210881 0.002571107 -0.000683274 -0.000891355 -0.001657837 0.000846353 -0.000082869 0.000383551 0.001006180 0.000170863 -0.000954143 0.000501275 0.000685981 0.002598377 -0.003676744 -0.003663668 -0.000510615 -0.002913454 0.001305971 -0.000418170 -0.000061627 -0.000185091 -0.000420409 0.001922093 -0.001381621 0.000392938 -0.001247901 0.000398390 0.001443371 0.000415798 -0.002090303 -0.001008140 0.000858520 0.001815347 -0.001412036 -0.000338284 -0.001301508 0.000200747 -0.000270075 0.001449660 0.001319910 0.000023748 0.002449052 -0.001733080 0.000760176 -0.001401684 0.000897005 -0.003587039 -0.001658523 -0.001742659 -0.000653311 0.000028569 0.001481511 0.003536852 0.001582151 -0.000581348 0.000834409 0.000788532 -0.000822269 0.008669277 0.002635192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018458073065 -784.018458829078 -0.000000756014 -784.018458815095 0.000000013983 -784.018458849114 -0.000000034019 -784.018458849194 -0.000000000080 -784.018458849210 -0.000000000015 -784.018458849 6 7.814114509981e+02 -3.216060484906e+03 9.653432436046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9128.100S Sun Jul 16 22:04:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.976360 -0.406587 -0.456386 -0.465729 -0.806558 0.577240 0.346867 0.337586 0.359082 0.338531 -0.597633 0.544105 -0.631430 0.531214 0.540991 0.355968 -0.657997 0.343769 -0.648091 0.361838 -0.618795 0.340226 0.335428 1.00000 -24.65906 -24.65652 -24.64820 -19.19563 -19.19503 -19.15307 -19.15267 -19.15266 -19.13944 -6.86745 -1.20965 -1.16789 -1.16341 -1.09706 -1.09662 -1.04204 -1.03956 -1.03683 -1.02489 -0.59579 -0.59313 -0.59044 -0.58607 -0.58207 -0.56087 -0.55881 -0.55421 -0.53553 -0.51151 -0.50655 -0.45766 -0.44578 -0.43611 -0.42909 -0.42830 -0.41482 -0.41232 -0.40836 -0.39861 -0.39665 -0.38134 -0.37426 -0.35334 -0.35159 -0.35024 -0.34074 -0.01043 0.01021 0.02342 0.02502 0.06179 0.06651 0.07318 0.09581 0.10357 0.11466 0.12163 0.13189 0.13833 0.13902 0.14711 0.15070 0.15537 0.15943 0.16900 0.17331 0.18145 0.19000 0.19025 0.20017 0.20306 0.20656 0.21303 0.21713 0.22616 0.23045 0.23536 0.25019 0.25953 0.26480 0.26580 0.27339 0.27734 0.28702 0.29813 0.30082 0.30831 0.31768 0.32495 0.33628 0.34167 0.35233 0.36244 0.36913 0.37685 0.39060 0.41885 0.42195 0.45928 0.46345 0.47218 0.48472 0.49147 0.49895 0.51118 0.51370 0.52326 0.52814 0.53023 0.53659 0.56811 0.57170 0.58018 0.61124 0.61833 0.63938 0.64447 0.66576 0.69344 0.75054 0.88667 0.89775 0.92467 0.93381 0.93824 0.95175 0.96196 0.97620 0.99603 0.99922 1.01389 1.02491 1.02778 1.04123 1.06280 1.06468 1.09143 1.10629 1.11036 1.15242 1.17228 1.18183 1.19825 1.21997 1.25137 1.27431 1.27968 1.29729 1.32076 1.32677 1.33581 1.34836 1.35808 1.38193 1.38533 1.40171 1.41251 1.42270 1.42644 1.43536 1.44562 1.46610 1.46727 1.47802 1.48362 1.52188 1.54521 1.57739 1.60002 1.60976 1.61822 1.63437 1.64179 1.66552 1.69910 1.73418 1.73536 1.74912 1.79321 1.80454 1.84050 1.85438 1.91216 1.94054 1.94192 1.98211 1.99648 2.00362 2.00938 2.03723 2.06727 2.12529 2.15804 2.17529 2.19539 2.23029 2.24347 2.30030 2.32748 2.35856 2.39153 2.40893 2.49397 2.55095 2.56903 2.57474 2.59586 2.61524 2.68544 2.69778 2.70153 2.71502 2.77055 2.78650 2.80109 2.80831 3.10846 3.11211 3.12448 3.12863 3.13105 3.17831 3.19175 3.19737 3.21951 3.25774 3.26230 3.26863 3.27936 3.28985 3.29406 3.32154 3.47044 3.50115 3.51129 3.64777 3.69013 3.71751 3.77172 3.78488 3.80179 3.81307 3.81715 3.82627 3.83286 3.84504 3.84741 3.85661 3.86279 3.87298 3.90163 3.90591 3.92135 3.93788 3.96255 4.08158 4.20972 4.22914 4.35527 4.63759 4.65552 4.94068 4.95291 4.96300 5.01380 5.10373 5.10658 5.25387 5.31384 5.35035 5.37581 5.51807 5.60868 5.62073 5.63280 5.65594 5.65816 5.77186 5.78856 6.30180 6.31937 6.35618 6.41000 6.45906 6.51762 6.58472 6.64078 6.65308 14.53330 49.83434 49.84182 49.87813 49.88031 49.89807 49.94267 66.81978 66.83704 66.84831 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 0.938848 -0.384040 -0.439165 -0.468770 -0.767217 0.537675 0.351732 0.343408 0.349363 0.343231 -0.586974 0.554282 -0.566221 0.512033 0.544450 0.364786 -0.678944 0.344026 -0.678011 0.357342 -0.649764 0.345149 0.332781 1.00000 -6.15035496e-01 1.56255275e+00 -1.76789283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5633 3.9716 -0.4494 4.2918 -6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664 28.6491 -17.2255 -11.4236 1.4072 -5.4586 -8.6664 -29.5269 45.2398 4.2666 -28.1582 4.3808 2.6520 18.8246 -5.3193 -11.9461 -10.7745 -1317.9256 -522.9136 -273.4027 -7.7244 -197.5145 -28.1328 -36.8754 76.4556 -41.3831 -290.5442 -244.0047 -144.7296 -45.1153 -61.1243 30.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184588 4.925E-9 2.234E-5 15.6351825,-5.808487,-9.8266955,12.6883168,-0.5138218,-7.4404191 C01 [X(B1F3H13O6)] -1.1632514 1.2229002 -0.049553 -0.000021221 0.000006043 0.000048376 0.000013317 0.000014246 -0.000032225 0.000030233 0.000019228 -0.000045362 -0.000041493 -0.000013755 0.000009689 0.000017311 0.000050765 -0.000013888 -0.000039742 -0.000015785 0.000016776 -0.000012707 0.000012878 -0.000026123 0.000025941 -0.000001860 -0.000029627 -0.000005125 -0.000009640 0.000016402 0.000004079 -0.000006918 0.000047390 0.000023953 0.000021874 -0.000036097 -0.000023825 0.000010246 -0.000011503 0.000009884 0.000006089 -0.000011929 0.000020683 0.000000326 0.000028847 -0.000001712 -0.000013343 -0.000005554 0.000017272 -0.000024373 0.000016725 -0.000001892 0.000002274 0.000018334 -0.000006747 0.000010533 0.000012813 0.000013830 -0.000009422 -0.000050419 -0.000004024 -0.000026600 -0.000020390 0.000015093 -0.000014626 0.000027184 0.000003455 -0.000009885 0.000029250 -0.000036565 -0.000008299 0.000011333 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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF5 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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; Optimization basicity/ CONF5 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/CONF5/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 R23 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 20 9 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4003 1.4182 1.4512 1.4488 1.8171 1.79 1.4345 0.966 1.0573 0.9708 0.9669 0.976 0.9669 1.0457 1.0452 1.4685 1.0344 0.9705 1.5098 1.4687 0.967 0.9752 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 9 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.42 107.5788 112.5724 107.1019 107.9855 111.0561 118.9387 118.8162 115.2613 112.3076 110.0908 108.147 108.1312 108.478 105.3391 108.859 108.9207 106.6632 105.8136 110.9546 111.0151 105.929 107.257 111.3418 105.7111 101.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 11 13 11 3 5 4 11 13 11 3 6 9 12 14 15 20 6 9 12 14 15 20 13 17 17 21 19 19 13 17 17 21 19 19 22 8 1 1 1 7 22 8 1 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.7312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2119 179.5703 169.7474 178.6445 170.7292 179.6643 179.1358 176.5133 176.7919 180.2418 181.0189 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 D28 D29 D30 D31 D32 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 4 4 4 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 9 9 9 6 23 6 23 6 23 8 15 12 18 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 28.8974 -87.9569 152.3669 -35.0909 83.6204 -158.6935 -177.1305 -49.962 60.7149 -172.1167 -56.4326 70.7358 139.7492 21.6956 -9.4334 108.5779 23.7598 -92.0949 -103.185 140.9603 75.7716 -39.5983 -41.4382 -156.8082 159.3101 -85.5987 -84.0262 31.065 116.4824 6.2021 -128.6768 121.0428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00081 0.00161 0.00224 0.00241 0.00402 0.00750 0.00789 0.00861 0.00890 0.00973 0.01075 0.01157 0.01245 0.01321 0.01681 0.01721 0.01947 0.02213 0.02330 0.02476 0.02591 0.02616 0.03019 0.03350 0.03907 0.03954 0.04267 0.04359 0.04596 0.05394 0.05610 0.06708 0.06761 0.07040 0.07404 0.07731 0.07994 0.08329 0.08619 0.08935 0.10210 0.10545 0.14472 0.15903 0.22461 0.25347 0.26874 0.30059 0.31385 0.32214 0.34483 0.38475 0.47488 0.48680 0.49114 0.50856 0.50899 0.52110 0.52135 0.52149 0.52284 0.68648 Angle between quadratic step and forces= 81.27 degrees. 1 2 3 0.00506730 0.00002631 0.00000000 0.00001268 0.00000268 0.00000268 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 A37 A38 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 D28 D29 D30 D31 D32 2.64615 2.68004 2.74241 2.73776 3.43377 3.38262 2.71079 1.82557 1.99799 1.83460 1.82710 1.84437 1.82710 1.97613 1.97514 2.77500 1.95466 1.83404 2.85313 2.77552 1.82736 1.84290 1.83924 1.92719 1.87760 1.96476 1.86928 1.88470 1.93829 2.07587 2.07373 2.01169 1.96014 1.92145 1.88752 1.88725 1.89330 1.83851 1.89995 1.90102 1.86162 1.84679 1.93652 1.93758 1.84881 1.87199 1.94328 1.84501 1.76737 3.04964 3.00566 3.13409 2.96265 3.11794 2.97979 3.13573 3.12651 3.08074 3.08560 3.14581 3.15938 0.50435 -1.53514 2.65930 -0.61245 1.45945 -2.76972 -3.09151 -0.87200 1.05967 -3.00400 -0.98494 1.23457 2.43908 0.37866 -0.16464 1.89504 0.41469 -1.60736 -1.80092 2.46022 1.32246 -0.69112 -0.72323 -2.73682 2.78049 -1.49398 -1.46653 0.54219 2.03300 0.10825 -2.24583 2.11260 0.00003 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00009 0.00013 -0.00017 -0.00098 -0.00074 0.00163 -0.00003 -0.00063 -0.00000 0.00002 0.00009 0.00002 0.00040 0.00005 -0.00108 0.00032 0.00002 -0.00107 0.00022 0.00003 0.00004 0.00001 -0.00006 -0.00002 0.00011 0.00002 0.00011 -0.00016 0.00388 -0.00228 0.00018 0.00035 -0.00051 -0.00004 -0.00019 -0.00129 0.00005 -0.00012 0.00028 0.00056 -0.00004 -0.00097 -0.00093 -0.00006 -0.00097 0.00011 0.00004 -0.00018 -0.00032 0.00277 -0.00033 0.00044 -0.00116 -0.00162 0.00006 -0.00088 -0.00104 -0.00024 0.00098 -0.00072 -0.00447 -0.00442 -0.00430 -0.01070 -0.01077 -0.01072 0.00136 0.00111 0.00130 0.00105 0.00130 0.00105 0.00108 0.00318 0.01218 0.01131 -0.00157 -0.00181 -0.00173 -0.00197 -0.00867 -0.00863 -0.00757 -0.00753 0.00530 0.00387 0.00419 0.00276 0.00053 0.00053 0.00070 0.00071 0.00016 -0.00009 0.00013 -0.00017 -0.00098 -0.00074 0.00163 -0.00003 -0.00063 -0.00000 0.00002 0.00009 0.00002 0.00040 0.00005 -0.00108 0.00032 0.00002 -0.00107 0.00022 0.00003 0.00004 0.00001 -0.00006 -0.00002 0.00011 0.00002 0.00011 -0.00016 0.00388 -0.00229 0.00018 0.00035 -0.00051 -0.00004 -0.00019 -0.00129 0.00005 -0.00012 0.00028 0.00056 -0.00004 -0.00097 -0.00093 -0.00006 -0.00097 0.00011 0.00004 -0.00018 -0.00032 0.00276 -0.00034 0.00044 -0.00116 -0.00162 0.00006 -0.00089 -0.00104 -0.00024 0.00099 -0.00072 -0.00446 -0.00442 -0.00430 -0.01070 -0.01078 -0.01072 0.00136 0.00111 0.00130 0.00105 0.00130 0.00105 0.00108 0.00319 0.01219 0.01131 -0.00157 -0.00181 -0.00173 -0.00197 -0.00868 -0.00863 -0.00757 -0.00753 0.00530 0.00387 0.00419 0.00276 0.00053 0.00053 0.00070 0.00071 2.64630 2.67995 2.74254 2.73759 3.43279 3.38188 2.71242 1.82554 1.99736 1.83459 1.82712 1.84446 1.82712 1.97653 1.97519 2.77393 1.95498 1.83406 2.85206 2.77573 1.82738 1.84294 1.83925 1.92713 1.87758 1.96487 1.86930 1.88481 1.93814 2.07975 2.07144 2.01187 1.96048 1.92093 1.88748 1.88706 1.89201 1.83857 1.89982 1.90131 1.86218 1.84675 1.93556 1.93665 1.84875 1.87102 1.94339 1.84505 1.76720 3.04931 3.00843 3.13376 2.96309 3.11677 2.97816 3.13579 3.12562 3.07970 3.08536 3.14680 3.15865 0.49989 -1.53955 2.65500 -0.62315 1.44868 -2.78045 -3.09015 -0.87089 1.06097 -3.00296 -0.98364 1.23562 2.44017 0.38185 -0.15246 1.90635 0.41311 -1.60917 -1.80265 2.45825 1.31379 -0.69975 -0.73081 -2.74435 2.78579 -1.49011 -1.46234 0.54494 2.03353 0.10878 -2.24513 2.11330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.023980 0.005073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964224e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.2976145333 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) -0.0215275219 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400280 0.000000 1.418215 2.314707 0.000000 1.451223 2.300934 2.308217 0.000000 1.448761 2.370043 2.319289 2.390757 0.000000 2.435248 3.668429 2.834566 2.871006 1.434490 0.000000 4.176006 3.195007 4.352680 4.337965 5.485503 6.609287 0.000000 4.267507 4.293395 3.254551 4.622185 5.499001 6.052521 3.638657 0.000000 2.795419 2.882060 3.359078 1.790008 4.034014 4.656099 3.321720 4.325557 0.000000 4.319350 5.549315 4.577162 3.355830 4.348163 3.487382 7.495995 6.807899 4.396303 0.000000 4.117406 3.428290 4.095966 4.101811 5.524646 6.490762 0.970826 3.002747 2.942669 7.039003 0.000000 3.733729 3.225764 3.910556 3.391009 5.148692 6.023940 1.633534 3.428387 1.982653 6.221120 1.045725 0.000000 3.339448 4.650305 3.521056 3.501689 2.489197 1.057290 7.460822 6.589360 5.246592 3.041163 7.249203 6.730315 0.000000 3.333651 4.707405 3.455441 3.105365 2.892195 1.663239 7.236598 6.286755 4.717658 2.068059 6.915273 6.308248 1.034362 0.000000 3.735705 3.221486 3.401379 3.949983 5.129302 6.028286 1.632939 2.027442 3.170391 6.810053 1.045201 1.696707 6.761935 6.472922 0.000000 3.777002 5.084999 3.621319 4.135847 2.971731 1.650204 7.827894 6.543705 5.840926 3.653696 7.584960 7.162773 0.970533 1.631832 6.981706 0.000000 3.650077 3.508365 4.074899 2.760104 4.951419 5.616939 2.987698 4.337818 0.976000 5.170656 2.513115 1.468468 6.200439 5.639011 2.990282 6.765278 0.000000 4.156885 3.855913 4.810792 3.223467 5.343767 6.073586 3.269856 5.225503 1.549850 5.573962 3.015890 2.026609 6.684630 6.151351 3.686427 7.337121 0.966996 0.000000 3.631064 3.455125 2.783907 4.159413 4.873319 5.612909 2.962302 0.966859 3.937638 6.722023 2.513765 3.003173 6.276137 6.070809 1.468740 6.298745 4.022487 4.840730 0.000000 2.794093 2.891142 1.817070 3.422962 3.980443 4.651058 3.342193 1.550296 3.573829 5.917790 2.945804 3.156460 5.306063 5.132078 1.989493 5.329764 3.889799 4.725309 0.975219 0.000000 3.619723 4.919385 3.693779 2.830629 3.732831 2.894279 6.905173 5.963934 4.016488 0.966858 6.436380 5.705678 2.533401 1.509813 6.100107 3.040048 4.829662 5.362091 5.882345 5.049815 0.000000 2.906443 4.108597 3.160219 1.913516 3.282731 2.819500 5.996672 5.403086 3.058673 1.546523 5.557335 4.793363 2.821003 1.949574 5.295943 3.429615 3.901807 4.422776 5.235730 4.437018 0.973284 0.000000 2.023525 2.553473 3.175594 2.700954 0.966049 1.985718 5.705932 6.240025 4.237123 4.654334 5.859057 5.428928 2.966939 3.396662 5.611111 3.597960 5.143007 5.366143 5.550531 4.718124 4.205913 3.715593 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:-.4007,-.6086,-.5952;.6895,-.9542,-1.4032;-.2147,-1.0983,.7227;-.4418,.8396,-.5105;-1.6535,-1.1365,-1.096;-2.8183,-.763,-.3467;3.75,-.2249,-.8469;2.5275,-1.0663,2.4753;1.1012,1.7466,-.4851;-3.0236,2.5141,.8281;3.5854,.242,-.0118;2.9298,1.0334,-.2048;-3.6309,-.4045,.2268;-3.293,.4703,.6632;3.118,-.4226,.6457;-3.83,-1.0481,.9254;1.9876,2.1442,-.3914;2.1583,2.6065,-1.2234;2.43,-1.3479,1.5555;1.4765,-1.2922,1.3582;-2.5753,1.7132,1.1319;-1.7505,1.6617,.6178;-1.7851,-.9417,-2.033; 1.2247201 0.5100066 0.4623107 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= 2.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018458849222 -784.018458849 1 7.814114439253e+02 -3.216060470759e+03 9.653432365307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.83D+01 1.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.45D+00 1.43D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.64D-02 1.66D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.49D-05 6.65D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.94D-08 2.54D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.71D-11 9.51D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.49D-14 2.59D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 7.59D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.435 -0.211 79.580 -2.871 -0.732 76.472 76.046 -0.349 74.848 -3.089 -1.105 74.320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3215.700S Sun Jul 16 22:10:58 2023 -24.65906 -24.65652 -24.64820 -19.19563 -19.19503 -19.15307 -19.15267 -19.15266 -19.13944 -6.86745 -1.20965 -1.16789 -1.16341 -1.09706 -1.09662 -1.04204 -1.03956 -1.03683 -1.02489 -0.59579 -0.59313 -0.59044 -0.58607 -0.58207 -0.56087 -0.55881 -0.55421 -0.53553 -0.51151 -0.50655 -0.45766 -0.44578 -0.43611 -0.42909 -0.42830 -0.41482 -0.41232 -0.40836 -0.39861 -0.39665 -0.38134 -0.37426 -0.35334 -0.35159 -0.35024 -0.34074 -0.01043 0.01021 0.02342 0.02502 0.06179 0.06651 0.07318 0.09581 0.10357 0.11466 0.12163 0.13189 0.13833 0.13902 0.14711 0.15070 0.15537 0.15943 0.16900 0.17331 0.18145 0.19000 0.19025 0.20017 0.20306 0.20656 0.21303 0.21713 0.22616 0.23045 0.23536 0.25019 0.25953 0.26480 0.26580 0.27339 0.27734 0.28702 0.29813 0.30082 0.30831 0.31768 0.32495 0.33628 0.34167 0.35233 0.36244 0.36913 0.37685 0.39060 0.41885 0.42195 0.45928 0.46345 0.47218 0.48472 0.49147 0.49895 0.51118 0.51370 0.52326 0.52814 0.53023 0.53659 0.56811 0.57170 0.58018 0.61124 0.61833 0.63938 0.64447 0.66576 0.69344 0.75054 0.88667 0.89775 0.92467 0.93381 0.93824 0.95175 0.96196 0.97620 0.99603 0.99922 1.01389 1.02491 1.02778 1.04123 1.06280 1.06468 1.09143 1.10629 1.11036 1.15242 1.17228 1.18183 1.19825 1.21997 1.25137 1.27431 1.27968 1.29729 1.32076 1.32677 1.33581 1.34836 1.35808 1.38193 1.38533 1.40171 1.41251 1.42270 1.42644 1.43536 1.44562 1.46610 1.46727 1.47802 1.48362 1.52188 1.54521 1.57739 1.60002 1.60976 1.61822 1.63437 1.64179 1.66552 1.69910 1.73418 1.73536 1.74912 1.79321 1.80454 1.84050 1.85438 1.91216 1.94054 1.94192 1.98211 1.99648 2.00362 2.00938 2.03723 2.06727 2.12529 2.15804 2.17529 2.19539 2.23029 2.24347 2.30030 2.32748 2.35856 2.39153 2.40893 2.49397 2.55095 2.56903 2.57474 2.59586 2.61524 2.68544 2.69778 2.70153 2.71502 2.77055 2.78650 2.80109 2.80831 3.10846 3.11211 3.12448 3.12863 3.13105 3.17831 3.19175 3.19737 3.21951 3.25774 3.26230 3.26863 3.27936 3.28985 3.29406 3.32154 3.47044 3.50115 3.51129 3.64777 3.69013 3.71751 3.77172 3.78488 3.80179 3.81307 3.81715 3.82627 3.83286 3.84504 3.84741 3.85661 3.86279 3.87298 3.90163 3.90591 3.92135 3.93788 3.96255 4.08158 4.20972 4.22914 4.35527 4.63759 4.65552 4.94068 4.95291 4.96300 5.01380 5.10373 5.10658 5.25387 5.31384 5.35035 5.37581 5.51807 5.60868 5.62073 5.63280 5.65594 5.65816 5.77186 5.78856 6.30180 6.31937 6.35618 6.41000 6.45906 6.51762 6.58472 6.64078 6.65308 14.53330 49.83434 49.84182 49.87813 49.88031 49.89807 49.94267 66.81978 66.83704 66.84831 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 0.938847 -0.384040 -0.439164 -0.468770 -0.767217 0.537675 0.351732 0.343408 0.349363 0.343231 -0.586974 0.554282 -0.566221 0.512033 0.544450 0.364786 -0.678944 0.344026 -0.678011 0.357342 -0.649764 0.345149 0.332781 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 0.938847 -0.384040 -0.439164 -0.468770 -0.434436 0.863490 0.848273 0.014445 0.022739 0.038616 1.00000 -6.15035273e-01 1.56255271e+00 -1.76788849e-01 8.04352609e+01 -2.10822956e-01 7.95798083e+01 -2.87069414e+00 -7.31822463e-01 7.64723839e+01 -13.6778 -4.6717 -0.0016 -0.0012 0.0008 19.6707 30.8535 39.0461 49.3979 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 -784.0184588 1.788E-9 2.233E-5 0.171835 0.1900593 -783.8283995 -783.8274553 -783.8941479 15.635182,-5.8084872,-9.8266948,12.6883172,-0.5138234,-7.4404183 C01 [X(B1F3H13O6)] -1.1632512 1.2229002 -0.0495526 2.376065 0.0495487 0.0035538 0.0965916 2.3713896 0.0690376 0.157727 0.0929751 2.2471939 -1.1152854 -0.0832237 0.3373639 -0.1131243 -0.6156039 0.0400699 0.3079716 0.0290198 -0.8213719 -0.8323377 0.0281425 -0.2713597 0.0331761 -0.6712717 0.1814666 -0.3167729 0.1877783 -1.1712536 -0.8773561 0.1368603 0.09496 0.1254814 -1.3923205 -0.165221 0.0962938 -0.1551011 -0.6554103 -1.5203177 -0.3077016 0.1016188 -0.338387 -1.0339429 -0.191485 0.0616555 -0.1983309 -1.0193495 1.4120207 0.1462127 -0.6914946 0.1276312 0.3687107 -0.0769169 -0.7361059 -0.0906263 0.8757467 0.4690276 0.0167708 -0.0650581 0.0264811 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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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; Gaussian 16 16-Jul-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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; 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/ CONF5 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 46 685.2976145333 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) -0.0215275219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400280 0.000000 1.418215 2.314707 0.000000 1.451223 2.300934 2.308217 0.000000 1.448761 2.370043 2.319289 2.390757 0.000000 2.435248 3.668429 2.834566 2.871006 1.434490 0.000000 4.176006 3.195007 4.352680 4.337965 5.485503 6.609287 0.000000 4.267507 4.293395 3.254551 4.622185 5.499001 6.052521 3.638657 0.000000 2.795419 2.882060 3.359078 1.790008 4.034014 4.656099 3.321720 4.325557 0.000000 4.319350 5.549315 4.577162 3.355830 4.348163 3.487382 7.495995 6.807899 4.396303 0.000000 4.117406 3.428290 4.095966 4.101811 5.524646 6.490762 0.970826 3.002747 2.942669 7.039003 0.000000 3.733729 3.225764 3.910556 3.391009 5.148692 6.023940 1.633534 3.428387 1.982653 6.221120 1.045725 0.000000 3.339448 4.650305 3.521056 3.501689 2.489197 1.057290 7.460822 6.589360 5.246592 3.041163 7.249203 6.730315 0.000000 3.333651 4.707405 3.455441 3.105365 2.892195 1.663239 7.236598 6.286755 4.717658 2.068059 6.915273 6.308248 1.034362 0.000000 3.735705 3.221486 3.401379 3.949983 5.129302 6.028286 1.632939 2.027442 3.170391 6.810053 1.045201 1.696707 6.761935 6.472922 0.000000 3.777002 5.084999 3.621319 4.135847 2.971731 1.650204 7.827894 6.543705 5.840926 3.653696 7.584960 7.162773 0.970533 1.631832 6.981706 0.000000 3.650077 3.508365 4.074899 2.760104 4.951419 5.616939 2.987698 4.337818 0.976000 5.170656 2.513115 1.468468 6.200439 5.639011 2.990282 6.765278 0.000000 4.156885 3.855913 4.810792 3.223467 5.343767 6.073586 3.269856 5.225503 1.549850 5.573962 3.015890 2.026609 6.684630 6.151351 3.686427 7.337121 0.966996 0.000000 3.631064 3.455125 2.783907 4.159413 4.873319 5.612909 2.962302 0.966859 3.937638 6.722023 2.513765 3.003173 6.276137 6.070809 1.468740 6.298745 4.022487 4.840730 0.000000 2.794093 2.891142 1.817070 3.422962 3.980443 4.651058 3.342193 1.550296 3.573829 5.917790 2.945804 3.156460 5.306063 5.132078 1.989493 5.329764 3.889799 4.725309 0.975219 0.000000 3.619723 4.919385 3.693779 2.830629 3.732831 2.894279 6.905173 5.963934 4.016488 0.966858 6.436380 5.705678 2.533401 1.509813 6.100107 3.040048 4.829662 5.362091 5.882345 5.049815 0.000000 2.906443 4.108597 3.160219 1.913516 3.282731 2.819500 5.996672 5.403086 3.058673 1.546523 5.557335 4.793363 2.821003 1.949574 5.295943 3.429615 3.901807 4.422776 5.235730 4.437018 0.973284 0.000000 2.023525 2.553473 3.175594 2.700954 0.966049 1.985718 5.705932 6.240025 4.237123 4.654334 5.859057 5.428928 2.966939 3.396662 5.611111 3.597960 5.143007 5.366143 5.550531 4.718124 4.205913 3.715593 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:-.4007,-.6086,-.5952;.6895,-.9542,-1.4032;-.2147,-1.0983,.7227;-.4418,.8396,-.5105;-1.6535,-1.1365,-1.096;-2.8183,-.763,-.3467;3.75,-.2249,-.8469;2.5275,-1.0663,2.4753;1.1012,1.7466,-.4851;-3.0236,2.5141,.8281;3.5854,.242,-.0118;2.9298,1.0334,-.2048;-3.6309,-.4045,.2268;-3.293,.4703,.6632;3.118,-.4226,.6457;-3.83,-1.0481,.9254;1.9876,2.1442,-.3914;2.1583,2.6065,-1.2234;2.43,-1.3479,1.5555;1.4765,-1.2922,1.3582;-2.5753,1.7132,1.1319;-1.7505,1.6617,.6178;-1.7851,-.9417,-2.033; 1.2247201 0.5100066 0.4623107 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= 2.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018458849215 -784.018458849 1 7.814114552400e+02 -3.216060477150e+03 9.653432316068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT56.200S Sun Jul 16 22:11:05 2023 -24.65906 -24.65652 -24.64820 -19.19563 -19.19503 -19.15307 -19.15267 -19.15266 -19.13944 -6.86745 -1.20965 -1.16789 -1.16341 -1.09706 -1.09662 -1.04204 -1.03956 -1.03683 -1.02489 -0.59579 -0.59313 -0.59044 -0.58607 -0.58207 -0.56087 -0.55881 -0.55421 -0.53553 -0.51151 -0.50655 -0.45766 -0.44578 -0.43611 -0.42909 -0.42830 -0.41482 -0.41232 -0.40836 -0.39861 -0.39665 -0.38134 -0.37426 -0.35334 -0.35159 -0.35024 -0.34074 -0.01043 0.01021 0.02342 0.02502 0.06179 0.06651 0.07318 0.09581 0.10357 0.11466 0.12163 0.13189 0.13833 0.13902 0.14711 0.15070 0.15537 0.15943 0.16900 0.17331 0.18145 0.19000 0.19025 0.20017 0.20306 0.20656 0.21303 0.21713 0.22616 0.23045 0.23536 0.25019 0.25953 0.26480 0.26580 0.27339 0.27734 0.28702 0.29813 0.30082 0.30831 0.31768 0.32495 0.33628 0.34167 0.35233 0.36244 0.36913 0.37685 0.39060 0.41885 0.42195 0.45928 0.46345 0.47218 0.48472 0.49147 0.49895 0.51118 0.51370 0.52326 0.52814 0.53023 0.53659 0.56811 0.57170 0.58018 0.61124 0.61833 0.63938 0.64447 0.66576 0.69344 0.75054 0.88667 0.89775 0.92467 0.93381 0.93824 0.95175 0.96196 0.97620 0.99603 0.99922 1.01389 1.02491 1.02778 1.04123 1.06280 1.06468 1.09143 1.10629 1.11036 1.15242 1.17228 1.18183 1.19825 1.21997 1.25137 1.27431 1.27968 1.29729 1.32076 1.32677 1.33581 1.34836 1.35808 1.38193 1.38533 1.40171 1.41251 1.42270 1.42644 1.43536 1.44562 1.46610 1.46727 1.47802 1.48362 1.52188 1.54521 1.57739 1.60002 1.60976 1.61822 1.63437 1.64179 1.66552 1.69910 1.73418 1.73536 1.74912 1.79321 1.80454 1.84050 1.85438 1.91216 1.94054 1.94192 1.98211 1.99648 2.00362 2.00938 2.03723 2.06727 2.12529 2.15804 2.17529 2.19539 2.23029 2.24347 2.30030 2.32748 2.35856 2.39153 2.40893 2.49397 2.55095 2.56903 2.57474 2.59586 2.61524 2.68544 2.69778 2.70153 2.71502 2.77055 2.78650 2.80109 2.80831 3.10846 3.11211 3.12448 3.12863 3.13104 3.17831 3.19175 3.19737 3.21951 3.25774 3.26230 3.26863 3.27936 3.28985 3.29406 3.32154 3.47044 3.50115 3.51129 3.64777 3.69013 3.71751 3.77172 3.78488 3.80179 3.81307 3.81715 3.82627 3.83286 3.84504 3.84741 3.85661 3.86279 3.87298 3.90163 3.90591 3.92135 3.93788 3.96255 4.08158 4.20972 4.22914 4.35527 4.63759 4.65552 4.94068 4.95291 4.96300 5.01380 5.10373 5.10658 5.25387 5.31384 5.35035 5.37581 5.51807 5.60868 5.62073 5.63280 5.65594 5.65816 5.77186 5.78856 6.30180 6.31937 6.35618 6.41000 6.45906 6.51762 6.58472 6.64078 6.65308 14.53330 49.83434 49.84182 49.87813 49.88031 49.89807 49.94267 66.81978 66.83704 66.84831 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 0.938848 -0.384040 -0.439165 -0.468770 -0.767217 0.537675 0.351732 0.343408 0.349363 0.343231 -0.586974 0.554282 -0.566221 0.512033 0.544450 0.364786 -0.678945 0.344026 -0.678012 0.357342 -0.649765 0.345149 0.332781 1.00000 -1.5633 3.9716 -0.4494 4.2918 -6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664 28.6491 -17.2255 -11.4236 1.4072 -5.4586 -8.6664 -29.5269 45.2398 4.2666 -28.1582 4.3808 2.6520 18.8246 -5.3193 -11.9461 -10.7746 -1317.9255 -522.9136 -273.4027 -7.7244 -197.5145 -28.1328 -36.8754 76.4555 -41.3831 -290.5442 -244.0047 -144.7296 -45.1153 -61.1243 30.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 16-Jul-2023 0 Wavefunction basicity/CONF5 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184588 RMSD=2.273e-09 Dipole=-1.1632518,1.2229003,-0.0495533 Quadrupole=15.6351842,-5.8084876,-9.8266966,12.688317,-0.5138206,-7.4404194 PG=C01 [X(B1F3H13O6)] 0 -0.1262606077 -0.7150564397 -0.6255639756 0 1.0019553918 -0.5478569636 -1.437940897 0 0.2500711125 -1.2152754596 0.6470273888 0 -0.7113598102 0.5958457283 -0.4128586263 0 -1.0929515708 -1.6298984177 -1.1978242862 0 -2.3016636638 -1.7942804289 -0.4430028837 0 3.5662177529 1.2312404279 -0.7542429757 0 2.8008296653 -0.3074405197 2.4530090384 0 0.3736643454 2.012724964 -0.2739207034 0 -3.7154849757 1.0406797512 1.0150582007 0 3.2491030008 1.5233939569 0.1155775941 0 2.3399476303 2.0220310491 -0.0198410753 0 -3.1812519449 -1.8233554469 0.1429508745 0 -3.1934668268 -0.929145831 0.6627060673 0 3.0774774633 0.6747584632 0.7010752311 0 -3.111834902 -2.5549276117 0.7769203962 0 1.0447786214 2.7058373893 -0.1263531131 0 1.0158858905 3.2717112751 -0.9099556055 0 2.8040228162 -0.5203338114 1.5098856508 0 1.8977576034 -0.8117674177 1.2982226383 0 -2.9930225477 0.4448494646 1.2555768085 0 -2.2175532087 0.7559785057 0.756449227 0 -1.3018619771 -1.4153249692 -2.1162821487 Gaussian 16 16-Jul-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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; 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/ CONF5 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 46 685.2976145333 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) -0.0215275219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400280 0.000000 1.418215 2.314707 0.000000 1.451223 2.300934 2.308217 0.000000 1.448761 2.370043 2.319289 2.390757 0.000000 2.435248 3.668429 2.834566 2.871006 1.434490 0.000000 4.176006 3.195007 4.352680 4.337965 5.485503 6.609287 0.000000 4.267507 4.293395 3.254551 4.622185 5.499001 6.052521 3.638657 0.000000 2.795419 2.882060 3.359078 1.790008 4.034014 4.656099 3.321720 4.325557 0.000000 4.319350 5.549315 4.577162 3.355830 4.348163 3.487382 7.495995 6.807899 4.396303 0.000000 4.117406 3.428290 4.095966 4.101811 5.524646 6.490762 0.970826 3.002747 2.942669 7.039003 0.000000 3.733729 3.225764 3.910556 3.391009 5.148692 6.023940 1.633534 3.428387 1.982653 6.221120 1.045725 0.000000 3.339448 4.650305 3.521056 3.501689 2.489197 1.057290 7.460822 6.589360 5.246592 3.041163 7.249203 6.730315 0.000000 3.333651 4.707405 3.455441 3.105365 2.892195 1.663239 7.236598 6.286755 4.717658 2.068059 6.915273 6.308248 1.034362 0.000000 3.735705 3.221486 3.401379 3.949983 5.129302 6.028286 1.632939 2.027442 3.170391 6.810053 1.045201 1.696707 6.761935 6.472922 0.000000 3.777002 5.084999 3.621319 4.135847 2.971731 1.650204 7.827894 6.543705 5.840926 3.653696 7.584960 7.162773 0.970533 1.631832 6.981706 0.000000 3.650077 3.508365 4.074899 2.760104 4.951419 5.616939 2.987698 4.337818 0.976000 5.170656 2.513115 1.468468 6.200439 5.639011 2.990282 6.765278 0.000000 4.156885 3.855913 4.810792 3.223467 5.343767 6.073586 3.269856 5.225503 1.549850 5.573962 3.015890 2.026609 6.684630 6.151351 3.686427 7.337121 0.966996 0.000000 3.631064 3.455125 2.783907 4.159413 4.873319 5.612909 2.962302 0.966859 3.937638 6.722023 2.513765 3.003173 6.276137 6.070809 1.468740 6.298745 4.022487 4.840730 0.000000 2.794093 2.891142 1.817070 3.422962 3.980443 4.651058 3.342193 1.550296 3.573829 5.917790 2.945804 3.156460 5.306063 5.132078 1.989493 5.329764 3.889799 4.725309 0.975219 0.000000 3.619723 4.919385 3.693779 2.830629 3.732831 2.894279 6.905173 5.963934 4.016488 0.966858 6.436380 5.705678 2.533401 1.509813 6.100107 3.040048 4.829662 5.362091 5.882345 5.049815 0.000000 2.906443 4.108597 3.160219 1.913516 3.282731 2.819500 5.996672 5.403086 3.058673 1.546523 5.557335 4.793363 2.821003 1.949574 5.295943 3.429615 3.901807 4.422776 5.235730 4.437018 0.973284 0.000000 2.023525 2.553473 3.175594 2.700954 0.966049 1.985718 5.705932 6.240025 4.237123 4.654334 5.859057 5.428928 2.966939 3.396662 5.611111 3.597960 5.143007 5.366143 5.550531 4.718124 4.205913 3.715593 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:-.4007,-.6086,-.5952;.6895,-.9542,-1.4032;-.2147,-1.0983,.7227;-.4418,.8396,-.5105;-1.6535,-1.1365,-1.096;-2.8183,-.763,-.3467;3.75,-.2249,-.8469;2.5275,-1.0663,2.4753;1.1012,1.7466,-.4851;-3.0236,2.5141,.8281;3.5854,.242,-.0118;2.9298,1.0334,-.2048;-3.6309,-.4045,.2268;-3.293,.4703,.6632;3.118,-.4226,.6457;-3.83,-1.0481,.9254;1.9876,2.1442,-.3914;2.1583,2.6065,-1.2234;2.43,-1.3479,1.5555;1.4765,-1.2922,1.3582;-2.5753,1.7132,1.1319;-1.7505,1.6617,.6178;-1.7851,-.9417,-2.033; 1.2247201 0.5100066 0.4623107 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= 2.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018458849215 -784.018458849 1 7.814114552400e+02 -3.216060477150e+03 9.653432316068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1091.400S Sun Jul 16 22:13:41 2023 -24.65906 -24.65652 -24.64820 -19.19563 -19.19503 -19.15307 -19.15267 -19.15266 -19.13944 -6.86745 -1.20965 -1.16789 -1.16341 -1.09706 -1.09662 -1.04204 -1.03956 -1.03683 -1.02489 -0.59579 -0.59313 -0.59044 -0.58607 -0.58207 -0.56087 -0.55881 -0.55421 -0.53553 -0.51151 -0.50655 -0.45766 -0.44578 -0.43611 -0.42909 -0.42830 -0.41482 -0.41232 -0.40836 -0.39861 -0.39665 -0.38134 -0.37426 -0.35334 -0.35159 -0.35024 -0.34074 -0.01043 0.01021 0.02342 0.02502 0.06179 0.06651 0.07318 0.09581 0.10357 0.11466 0.12163 0.13189 0.13833 0.13902 0.14711 0.15070 0.15537 0.15943 0.16900 0.17331 0.18145 0.19000 0.19025 0.20017 0.20306 0.20656 0.21303 0.21713 0.22616 0.23045 0.23536 0.25019 0.25953 0.26480 0.26580 0.27339 0.27734 0.28702 0.29813 0.30082 0.30831 0.31768 0.32495 0.33628 0.34167 0.35233 0.36244 0.36913 0.37685 0.39060 0.41885 0.42195 0.45928 0.46345 0.47218 0.48472 0.49147 0.49895 0.51118 0.51370 0.52326 0.52814 0.53023 0.53659 0.56811 0.57170 0.58018 0.61124 0.61833 0.63938 0.64447 0.66576 0.69344 0.75054 0.88667 0.89775 0.92467 0.93381 0.93824 0.95175 0.96196 0.97620 0.99603 0.99922 1.01389 1.02491 1.02778 1.04123 1.06280 1.06468 1.09143 1.10629 1.11036 1.15242 1.17228 1.18183 1.19825 1.21997 1.25137 1.27431 1.27968 1.29729 1.32076 1.32677 1.33581 1.34836 1.35808 1.38193 1.38533 1.40171 1.41251 1.42270 1.42644 1.43536 1.44562 1.46610 1.46727 1.47802 1.48362 1.52188 1.54521 1.57739 1.60002 1.60976 1.61822 1.63437 1.64179 1.66552 1.69910 1.73418 1.73536 1.74912 1.79321 1.80454 1.84050 1.85438 1.91216 1.94054 1.94192 1.98211 1.99648 2.00362 2.00938 2.03723 2.06727 2.12529 2.15804 2.17529 2.19539 2.23029 2.24347 2.30030 2.32748 2.35856 2.39153 2.40893 2.49397 2.55095 2.56903 2.57474 2.59586 2.61524 2.68544 2.69778 2.70153 2.71502 2.77055 2.78650 2.80109 2.80831 3.10846 3.11211 3.12448 3.12863 3.13104 3.17831 3.19175 3.19737 3.21951 3.25774 3.26230 3.26863 3.27936 3.28985 3.29406 3.32154 3.47044 3.50115 3.51129 3.64777 3.69013 3.71751 3.77172 3.78488 3.80179 3.81307 3.81715 3.82627 3.83286 3.84504 3.84741 3.85661 3.86279 3.87298 3.90163 3.90591 3.92135 3.93788 3.96255 4.08158 4.20972 4.22914 4.35527 4.63759 4.65552 4.94068 4.95291 4.96300 5.01380 5.10373 5.10658 5.25387 5.31384 5.35035 5.37581 5.51807 5.60868 5.62073 5.63280 5.65594 5.65816 5.77186 5.78856 6.30180 6.31937 6.35618 6.41000 6.45906 6.51762 6.58472 6.64078 6.65308 14.53330 49.83434 49.84182 49.87813 49.88031 49.89807 49.94267 66.81978 66.83704 66.84831 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 0.938848 -0.384040 -0.439165 -0.468770 -0.767217 0.537675 0.351732 0.343408 0.349363 0.343231 -0.586974 0.554282 -0.566221 0.512033 0.544450 0.364786 -0.678945 0.344026 -0.678012 0.357342 -0.649765 0.345149 0.332781 1.00000 -1.5633 3.9716 -0.4494 4.2918 -6.1366 -52.0113 -46.2093 1.4072 -5.4586 -8.6664 28.6491 -17.2255 -11.4236 1.4072 -5.4586 -8.6664 -29.5269 45.2398 4.2666 -28.1582 4.3808 2.6520 18.8246 -5.3193 -11.9461 -10.7746 -1317.9255 -522.9136 -273.4027 -7.7244 -197.5145 -28.1328 -36.8754 76.4555 -41.3831 -290.5442 -244.0047 -144.7296 -45.1153 -61.1243 30.0507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 16-Jul-2023 0 Wavefunction basicity/ CONF5 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184588 RMSD=2.273e-09 Dipole=-1.1632518,1.2229003,-0.0495533 Quadrupole=15.6351842,-5.8084876,-9.8266966,12.688317,-0.5138206,-7.4404194 PG=C01 [X(B1F3H13O6)] 0 -0.1262606077 -0.7150564397 -0.6255639756 0 1.0019553918 -0.5478569636 -1.437940897 0 0.2500711125 -1.2152754596 0.6470273888 0 -0.7113598102 0.5958457283 -0.4128586263 0 -1.0929515708 -1.6298984177 -1.1978242862 0 -2.3016636638 -1.7942804289 -0.4430028837 0 3.5662177529 1.2312404279 -0.7542429757 0 2.8008296653 -0.3074405197 2.4530090384 0 0.3736643454 2.012724964 -0.2739207034 0 -3.7154849757 1.0406797512 1.0150582007 0 3.2491030008 1.5233939569 0.1155775941 0 2.3399476303 2.0220310491 -0.0198410753 0 -3.1812519449 -1.8233554469 0.1429508745 0 -3.1934668268 -0.929145831 0.6627060673 0 3.0774774633 0.6747584632 0.7010752311 0 -3.111834902 -2.5549276117 0.7769203962 0 1.0447786214 2.7058373893 -0.1263531131 0 1.0158858905 3.2717112751 -0.9099556055 0 2.8040228162 -0.5203338114 1.5098856508 0 1.8977576034 -0.8117674177 1.2982226383 0 -2.9930225477 0.4448494646 1.2555768085 0 -2.2175532087 0.7559785057 0.756449227 0 -1.3018619771 -1.4153249692 -2.1162821487 Gaussian 16 16-Jul-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:-.1263,-.7151,-.6256;1.002,-.5479,-1.4379;.2501,-1.2153,.647;-.7114,.5958,-.4129;-1.093,-1.6299,-1.1978;-2.3017,-1.7943,-.443;3.5662,1.2312,-.7542;2.8008,-.3074,2.453;.3737,2.0127,-.2739;-3.7155,1.0407,1.0151;3.2491,1.5234,.1156;2.3399,2.022,-.0198;-3.1813,-1.8234,.143;-3.1935,-.9291,.6627;3.0775,.6748,.7011;-3.1118,-2.5549,.7769;1.0448,2.7058,-.1264;1.0159,3.2717,-.91;2.804,-.5203,1.5099;1.8978,-.8118,1.2982;-2.993,.4448,1.2556;-2.2176,.756,.7564;-1.3019,-1.4153,-2.1163; 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/ CONF5 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 46 685.2976145333 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) -0.0215275219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400280 0.000000 1.418215 2.314707 0.000000 1.451223 2.300934 2.308217 0.000000 1.448761 2.370043 2.319289 2.390757 0.000000 2.435248 3.668429 2.834566 2.871006 1.434490 0.000000 4.176006 3.195007 4.352680 4.337965 5.485503 6.609287 0.000000 4.267507 4.293395 3.254551 4.622185 5.499001 6.052521 3.638657 0.000000 2.795419 2.882060 3.359078 1.790008 4.034014 4.656099 3.321720 4.325557 0.000000 4.319350 5.549315 4.577162 3.355830 4.348163 3.487382 7.495995 6.807899 4.396303 0.000000 4.117406 3.428290 4.095966 4.101811 5.524646 6.490762 0.970826 3.002747 2.942669 7.039003 0.000000 3.733729 3.225764 3.910556 3.391009 5.148692 6.023940 1.633534 3.428387 1.982653 6.221120 1.045725 0.000000 3.339448 4.650305 3.521056 3.501689 2.489197 1.057290 7.460822 6.589360 5.246592 3.041163 7.249203 6.730315 0.000000 3.333651 4.707405 3.455441 3.105365 2.892195 1.663239 7.236598 6.286755 4.717658 2.068059 6.915273 6.308248 1.034362 0.000000 3.735705 3.221486 3.401379 3.949983 5.129302 6.028286 1.632939 2.027442 3.170391 6.810053 1.045201 1.696707 6.761935 6.472922 0.000000 3.777002 5.084999 3.621319 4.135847 2.971731 1.650204 7.827894 6.543705 5.840926 3.653696 7.584960 7.162773 0.970533 1.631832 6.981706 0.000000 3.650077 3.508365 4.074899 2.760104 4.951419 5.616939 2.987698 4.337818 0.976000 5.170656 2.513115 1.468468 6.200439 5.639011 2.990282 6.765278 0.000000 4.156885 3.855913 4.810792 3.223467 5.343767 6.073586 3.269856 5.225503 1.549850 5.573962 3.015890 2.026609 6.684630 6.151351 3.686427 7.337121 0.966996 0.000000 3.631064 3.455125 2.783907 4.159413 4.873319 5.612909 2.962302 0.966859 3.937638 6.722023 2.513765 3.003173 6.276137 6.070809 1.468740 6.298745 4.022487 4.840730 0.000000 2.794093 2.891142 1.817070 3.422962 3.980443 4.651058 3.342193 1.550296 3.573829 5.917790 2.945804 3.156460 5.306063 5.132078 1.989493 5.329764 3.889799 4.725309 0.975219 0.000000 3.619723 4.919385 3.693779 2.830629 3.732831 2.894279 6.905173 5.963934 4.016488 0.966858 6.436380 5.705678 2.533401 1.509813 6.100107 3.040048 4.829662 5.362091 5.882345 5.049815 0.000000 2.906443 4.108597 3.160219 1.913516 3.282731 2.819500 5.996672 5.403086 3.058673 1.546523 5.557335 4.793363 2.821003 1.949574 5.295943 3.429615 3.901807 4.422776 5.235730 4.437018 0.973284 0.000000 2.023525 2.553473 3.175594 2.700954 0.966049 1.985718 5.705932 6.240025 4.237123 4.654334 5.859057 5.428928 2.966939 3.396662 5.611111 3.597960 5.143007 5.366143 5.550531 4.718124 4.205913 3.715593 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:-.4007,-.6086,-.5952;.6895,-.9542,-1.4032;-.2147,-1.0983,.7227;-.4418,.8396,-.5105;-1.6535,-1.1365,-1.096;-2.8183,-.763,-.3467;3.75,-.2249,-.8469;2.5275,-1.0663,2.4753;1.1012,1.7466,-.4851;-3.0236,2.5141,.8281;3.5854,.242,-.0118;2.9298,1.0334,-.2048;-3.6309,-.4045,.2268;-3.293,.4703,.6632;3.118,-.4226,.6457;-3.83,-1.0481,.9254;1.9876,2.1442,-.3914;2.1583,2.6065,-1.2234;2.43,-1.3479,1.5555;1.4765,-1.2922,1.3582;-2.5753,1.7132,1.1319;-1.7505,1.6617,.6178;-1.7851,-.9417,-2.033; 1.2247201 0.5100066 0.4623107 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.23D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023474603345 -784.056844176820 -0.033369573475 -784.056990066124 -0.000145889304 -784.057139760557 -0.000149694434 -784.057147182730 -0.000007422173 -784.057147965563 -0.000000782833 -784.057147982831 -0.000000017268 -784.057147990142 -0.000000007311 -784.057147990154 -0.000000000012 -784.057147990 9 7.812978742169e+02 -3.216275125327e+03 9.656327716661e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT984.900S Sun Jul 16 22:15:44 2023 -24.65724 -24.65464 -24.64614 -19.19504 -19.19453 -19.15277 -19.15247 -19.15245 -19.13768 -6.85730 -1.20594 -1.16508 -1.16026 -1.09592 -1.09563 -1.04092 -1.03840 -1.03564 -1.02233 -0.59433 -0.59053 -0.58876 -0.58511 -0.58075 -0.55929 -0.55751 -0.55273 -0.53268 -0.50864 -0.50359 -0.45671 -0.44553 -0.43524 -0.42843 -0.42716 -0.41463 -0.41216 -0.40800 -0.39803 -0.39589 -0.38053 -0.37324 -0.35357 -0.35178 -0.35039 -0.34016 -0.01125 0.00990 0.02267 0.02382 0.05946 0.06451 0.07169 0.09374 0.10123 0.11283 0.11777 0.12961 0.13458 0.13674 0.14551 0.14744 0.15021 0.15778 0.16667 0.16824 0.17735 0.18075 0.18656 0.19184 0.20076 0.20410 0.20658 0.21160 0.21982 0.22605 0.23025 0.24355 0.25258 0.25578 0.26126 0.26312 0.27189 0.27749 0.28589 0.29322 0.30222 0.30344 0.31006 0.32171 0.33076 0.33800 0.34557 0.35706 0.36614 0.37592 0.39019 0.40092 0.42614 0.43384 0.44494 0.44979 0.45825 0.45977 0.47751 0.48425 0.48904 0.49801 0.50525 0.51011 0.51766 0.52345 0.53795 0.54131 0.55621 0.56337 0.57499 0.58204 0.59825 0.61267 0.62373 0.63416 0.63873 0.65055 0.66317 0.67718 0.68851 0.69692 0.70610 0.71372 0.72314 0.74175 0.76556 0.78456 0.79332 0.79540 0.80502 0.81489 0.82461 0.83620 0.84296 0.84800 0.85626 0.86251 0.88885 0.89833 0.91347 0.93053 0.94042 0.94380 0.95767 0.96214 0.97359 0.99101 1.00268 1.01477 1.01884 1.02809 1.03665 1.04244 1.05787 1.06457 1.07317 1.08119 1.09126 1.09800 1.11216 1.12559 1.13220 1.13609 1.14627 1.15218 1.16470 1.17394 1.18330 1.18589 1.20384 1.21629 1.22905 1.23616 1.24623 1.24795 1.25763 1.26985 1.27319 1.29867 1.30292 1.31310 1.32053 1.33432 1.34871 1.36233 1.36782 1.37928 1.39665 1.40431 1.40706 1.41312 1.43392 1.43823 1.44701 1.46516 1.49360 1.50012 1.50456 1.51830 1.53169 1.53841 1.54627 1.56476 1.58018 1.59027 1.59621 1.60215 1.62310 1.63277 1.64263 1.64998 1.67638 1.68369 1.69378 1.72080 1.73322 1.74157 1.74248 1.76296 1.78633 1.78974 1.80433 1.83203 1.85478 1.86484 1.88670 1.90324 1.94249 1.97964 1.98979 2.02160 2.05643 2.09648 2.17303 2.20477 2.21028 2.25201 2.27887 2.29750 2.31167 2.34105 2.36745 2.38328 2.50860 2.55575 2.59079 2.65619 2.67444 2.68432 2.72101 2.73409 2.75800 2.76833 2.77988 2.78332 2.81474 2.83755 2.84533 2.89850 2.90983 2.92443 2.98611 2.99888 3.04106 3.11024 3.13167 3.15181 3.16571 3.17810 3.20241 3.21610 3.24458 3.25847 3.28074 3.29101 3.31768 3.33079 3.34336 3.36426 3.36948 3.37479 3.41064 3.41855 3.43685 3.43785 3.45005 3.46199 3.47681 3.49510 3.52443 3.52853 3.54158 3.54777 3.61973 3.71191 3.73270 3.74290 3.74843 3.77689 3.81702 3.86485 3.87873 3.90197 4.00369 4.00816 4.01427 4.07611 4.09611 4.10168 4.10625 4.12719 4.13653 4.16107 4.18341 4.22378 4.28497 4.28877 4.30016 4.30986 4.31981 4.32913 4.35727 4.51171 4.53225 4.60237 4.61019 4.62366 4.64151 4.65356 4.65737 4.68128 4.69006 4.73427 4.75638 4.76812 4.77607 4.80084 4.81911 4.84009 4.84445 4.86480 4.89001 4.89818 4.92662 4.93420 4.94932 4.95346 4.98640 4.99167 5.02206 5.05080 5.06459 5.07089 5.07953 5.09301 5.10262 5.10881 5.12776 5.15096 5.15304 5.18744 5.19137 5.20297 5.21229 5.21503 5.24235 5.27399 5.28297 5.28570 5.29512 5.31448 5.31589 5.37489 5.39364 5.40180 5.42473 5.44456 5.44814 5.46532 5.47939 5.48652 5.52328 5.56693 5.57293 5.57562 5.60435 5.63162 5.64830 5.66548 5.68802 5.69717 5.71873 5.73240 5.73945 5.74040 5.75042 5.80799 5.83998 5.88776 5.90337 5.93492 6.14105 6.42415 6.43362 6.49090 6.50614 6.58538 6.60023 6.64285 6.64649 6.65783 6.66777 6.66873 6.68420 6.70448 6.71108 6.73216 6.76635 6.78055 6.78563 6.82995 6.85439 6.90153 6.92649 6.94029 6.96814 6.99192 7.00434 7.01102 7.03337 7.06973 7.07972 7.08406 7.11014 7.11999 7.17078 7.21771 7.32012 7.36249 7.38667 7.44787 7.46701 7.65739 8.03677 8.06925 14.35314 14.35794 14.37655 14.38296 14.38718 14.39048 14.39635 14.39833 14.40087 14.41690 14.41778 14.42223 14.43185 14.43285 14.45879 14.46785 14.47578 14.53149 14.65629 14.65925 14.66152 14.67902 14.79324 14.81257 14.90629 14.91542 14.96469 15.04169 15.04286 15.04752 16.01736 19.33832 19.34627 19.34950 19.36754 19.38893 19.40090 19.41466 19.42774 19.46168 19.51356 19.53493 19.56711 19.57040 19.62588 19.64719 49.95116 49.95847 50.01696 50.02896 50.04944 50.16333 66.98094 67.05479 67.06638 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 1.281712 -0.452985 -0.475115 -0.504624 -1.031295 0.694883 0.301597 0.311271 0.428407 0.304745 -0.687613 0.692872 -0.675076 0.634733 0.676792 0.308024 -0.771744 0.311008 -0.752335 0.411558 -0.727726 0.412399 0.308513 1.00000 -1.4744 3.9374 -0.2800 4.2137 -4.7907 -51.4922 -46.0287 1.4443 -5.3526 -8.4239 29.3132 -17.3883 -11.9248 1.4443 -5.3526 -8.4239 -27.7329 44.5940 4.6847 -26.7866 4.5115 3.8912 18.1676 -4.9719 -11.1675 -10.9434 -1285.8627 -520.4921 -272.9328 -6.9674 -192.7927 -26.9630 -36.1771 74.6388 -40.1032 -286.5893 -242.1443 -144.0561 -44.0818 -59.9254 28.5591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 16-Jul-2023 0 Single Point basicity/ CONF5water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.057148 RMSD=6.961e-09 Dipole=-1.1248452,1.2176916,0.0163389 Quadrupole=16.0214154,-5.8599454,-10.16147,12.9257522,-0.4984256,-7.2178342 PG=C01 [X(B1F3H13O6)] 0 -0.1262606077 -0.7150564397 -0.6255639756 0 1.0019553918 -0.5478569636 -1.437940897 0 0.2500711125 -1.2152754596 0.6470273888 0 -0.7113598102 0.5958457283 -0.4128586263 0 -1.0929515708 -1.6298984177 -1.1978242862 0 -2.3016636638 -1.7942804289 -0.4430028837 0 3.5662177529 1.2312404279 -0.7542429757 0 2.8008296653 -0.3074405197 2.4530090384 0 0.3736643454 2.012724964 -0.2739207034 0 -3.7154849757 1.0406797512 1.0150582007 0 3.2491030008 1.5233939569 0.1155775941 0 2.3399476303 2.0220310491 -0.0198410753 0 -3.1812519449 -1.8233554469 0.1429508745 0 -3.1934668268 -0.929145831 0.6627060673 0 3.0774774633 0.6747584632 0.7010752311 0 -3.111834902 -2.5549276117 0.7769203962 0 1.0447786214 2.7058373893 -0.1263531131 0 1.0158858905 3.2717112751 -0.9099556055 0 2.8040228162 -0.5203338114 1.5098856508 0 1.8977576034 -0.8117674177 1.2982226383 0 -2.9930225477 0.4448494646 1.2555768085 0 -2.2175532087 0.7559785057 0.756449227 0 -1.3018619771 -1.4153249692 -2.1162821487