Gaussian 16 GINC-DEPAZ11 LAMSABHI Optimization basicity/ CONF25 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.639,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3407;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4275,-.4265;.9382,-2.8503,.0991; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141962/Gau-25780.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141962/" 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/ CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4036 1.3968 1.4161 1.4626 1.836 1.3894 0.965 0.9791 1.0696 0.9648 0.9651 0.9649 0.9692 1.0384 1.0432 1.0441 1.4681 1.4748 1.4598 0.9665 0.9652 0.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.0048 108.9287 111.9535 109.4115 111.0592 106.4139 118.2213 120.6459 113.0396 108.8887 158.2952 108.1534 108.8273 107.6982 104.7539 105.6526 108.2432 108.402 104.6183 103.9043 108.8888 104.7233 106.7955 108.9251 104.7116 105.3439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5525 178.4286 176.9465 180.5213 178.2484 180.2698 179.8106 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -69.3347 49.7339 169.7988 -68.4915 62.8753 169.4055 -59.2277 50.413 -178.2202 15.4071 -145.0955 -28.5037 81.6026 -161.8057 42.9255 -71.2782 109.0053 -3.3408 -134.2398 113.4141 -130.7776 -20.5013 -19.6441 90.6322 -77.3536 34.1054 171.7148 -76.8263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 670.2218664739 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 66 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00116 0.00165 0.00364 0.00429 0.00769 0.00848 0.01307 0.01971 0.02294 0.02642 0.02974 0.03329 0.03704 0.04407 0.04507 0.04845 0.04891 0.05231 0.05906 0.06070 0.06500 0.07010 0.07600 0.08250 0.09368 0.10045 0.10181 0.11532 0.11803 0.12341 0.12714 0.13112 0.13988 0.14443 0.14786 0.14994 0.15927 0.16193 0.17637 0.18952 0.20956 0.26677 0.32095 0.34278 0.36013 0.38841 0.41391 0.41693 0.43244 0.44883 0.50833 0.51471 0.53609 0.54145 0.54458 0.54527 0.54692 0.55121 0.56550 0.57744 0.92572 1.09089 -2.21243348e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.69177 2.67887 2.70384 2.73432 3.63911 2.73609 1.82549 1.84908 1.98992 1.82741 1.82715 1.82725 1.83471 1.95809 1.96804 1.96347 2.81923 2.84115 2.82868 1.84217 1.83690 1.84070 1.88794 1.88784 1.95681 1.90162 1.94989 1.87821 2.12538 2.03407 1.96445 1.94097 2.53821 1.89732 1.84294 1.89472 1.82301 1.82594 1.86074 1.94725 1.84333 1.76963 1.94845 1.84241 1.75821 1.95361 1.84588 1.76725 3.03270 3.00293 3.00143 3.00483 3.12488 3.10309 3.16932 3.10101 -1.06358 0.98490 3.10207 -1.18392 1.08838 2.97663 -1.03426 0.88993 -3.12096 0.00050 -2.27561 -0.26294 1.73330 -2.53722 0.95571 -0.99660 1.83976 -0.08666 -2.44103 1.91573 -2.59703 -0.65817 -0.70160 1.23727 -1.34403 0.59956 3.04892 -1.29068 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00009 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00015 -0.00016 -0.00015 0.00001 0.00007 0.00002 0.00008 0.00001 0.00007 0.00035 0.00003 0.00003 0.00000 0.00000 -0.00023 -0.00023 -0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00007 -0.00011 0.00001 0.00036 -0.00017 0.00000 -0.00000 0.00006 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00005 -0.00021 0.00012 0.00021 0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00001 0.00002 -0.00004 0.00004 0.00010 0.00001 -0.00004 0.00020 -0.00014 -0.00003 -0.00000 -0.00007 -0.00005 -0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 0.00007 0.00002 0.00004 0.00005 -0.00002 0.00005 -0.00001 -0.00002 0.00005 0.00012 0.00008 0.00007 -0.00004 0.00022 0.00005 0.00032 0.00002 0.00029 0.00006 -0.00007 -0.00017 -0.00023 -0.00034 -0.00002 -0.00001 0.00013 0.00017 0.00007 0.00012 -0.00017 -0.00015 -0.00022 -0.00020 -0.00000 -0.00001 0.00007 0.00006 0.00000 0.00008 -0.00011 -0.00000 0.00027 -0.00015 0.00000 -0.00000 0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00007 -0.00007 -0.00024 0.00009 0.00026 0.00000 -0.00000 -0.00000 -0.00006 0.00002 0.00002 0.00003 -0.00005 0.00004 0.00012 -0.00001 -0.00004 0.00025 -0.00012 -0.00003 -0.00001 -0.00007 -0.00005 -0.00006 0.00003 0.00004 0.00002 -0.00004 -0.00004 -0.00001 -0.00010 -0.00010 -0.00002 0.00005 0.00001 0.00005 0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00008 -0.00009 -0.00003 0.00030 0.00007 0.00040 0.00003 0.00036 0.00041 -0.00004 -0.00014 -0.00023 -0.00034 -0.00025 -0.00024 0.00007 0.00013 0.00002 0.00008 -0.00014 -0.00011 -0.00021 -0.00018 0.00002 -0.00002 0.00009 0.00006 2.69178 2.67895 2.70372 2.73432 3.63939 2.73595 1.82549 1.84908 1.98997 1.82741 1.82715 1.82725 1.83471 1.95809 1.96810 1.96340 2.81899 2.84124 2.82894 1.84217 1.83690 1.84069 1.88788 1.88786 1.95683 1.90165 1.94985 1.87826 2.12550 2.03406 1.96440 1.94123 2.53809 1.89729 1.84294 1.89465 1.82296 1.82587 1.86077 1.94729 1.84336 1.76959 1.94841 1.84240 1.75811 1.95352 1.84586 1.76730 3.03271 3.00298 3.00151 3.00479 3.12491 3.10308 3.16929 3.10107 -1.06361 0.98483 3.10198 -1.18395 1.08867 2.97669 -1.03386 0.88996 -3.12060 0.00090 -2.27566 -0.26309 1.73306 -2.53755 0.95547 -0.99684 1.83983 -0.08653 -2.44101 1.91582 -2.59718 -0.65828 -0.70181 1.23709 -1.34401 0.59954 3.04901 -1.29062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000640 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.106224e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4244 1.4176 1.4308 1.4469 1.9257 1.4479 0.966 0.9785 1.053 0.967 0.9669 0.9669 0.9709 1.0362 1.0414 1.039 1.4919 1.5035 1.4969 0.9748 0.972 0.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1712 108.1654 112.1171 108.9549 111.7207 107.6137 121.7751 116.5435 112.5544 111.2096 145.4286 108.7084 105.5928 108.5597 104.451 104.6185 106.6125 111.5695 105.6151 101.3924 111.638 105.5626 100.7381 111.9338 105.7609 101.2559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 173.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0551 171.9693 172.1638 179.0425 177.7939 181.5886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -60.9384 56.4308 177.7353 -67.8339 62.3594 170.5482 -59.2586 50.989 -178.8177 0.0285 -130.3831 -15.0655 99.3105 -145.372 54.7583 -57.1011 105.4104 -4.9654 -139.8609 109.7634 -148.7991 -37.7104 -40.1985 70.8902 -77.0071 34.3522 174.6901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203464946 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.6391,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3408;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4276,-.4265;.9382,-2.8503,.0991; 0.000000 1.403609 0.000000 1.396802 2.279930 0.000000 1.416065 2.294533 2.295876 0.000000 1.462624 2.375794 2.357658 2.305434 0.000000 2.799095 3.220121 3.025203 1.835986 4.041044 0.000000 2.478228 3.041203 3.651728 2.795477 1.389444 4.613577 0.000000 4.618084 4.612536 5.959869 3.913768 4.534346 4.897107 3.527056 0.000000 4.336273 3.550722 4.344983 4.400918 5.731245 3.471276 6.415965 6.644776 0.000000 4.664974 5.347954 3.751412 4.359228 5.789336 3.276491 6.848571 8.042666 4.845373 0.000000 3.444223 3.832667 4.685699 3.516800 2.459028 5.266180 1.069606 2.971958 7.089447 7.734218 0.000000 4.076184 4.656988 5.188622 4.109522 2.907256 5.882193 1.652083 3.556605 7.946565 8.156166 0.969201 0.000000 3.532836 3.739249 3.529728 2.769419 4.877970 0.979076 5.522064 5.659814 2.974845 2.966528 6.187892 6.836468 0.000000 3.539120 3.340443 3.653840 3.030085 4.952657 1.602211 5.567048 5.603774 1.995349 3.671710 6.215030 6.968287 1.043201 0.000000 3.593974 3.948734 4.906551 3.273719 2.961745 4.855109 1.714408 2.006774 6.861081 7.582115 1.038397 1.621581 5.772911 5.829202 0.000000 3.637708 3.986417 3.222922 3.135944 4.991686 1.612523 5.852669 6.490657 3.188595 1.993862 6.638975 7.233236 1.044054 1.691225 6.351688 0.000000 3.910597 3.158169 4.181462 3.764235 5.276859 2.868091 5.810024 5.735437 0.965130 4.886937 6.402509 7.266818 2.508275 1.468111 6.080193 3.013348 0.000000 3.228835 2.279975 3.671151 3.308258 4.515221 2.916477 5.023939 5.232869 1.528512 5.149767 5.626800 6.513920 2.863196 1.941989 5.396817 3.337459 0.966465 0.000000 4.223767 4.506733 5.514175 3.436885 4.019420 4.581819 3.018367 0.964825 6.766364 7.567835 2.512941 2.961355 5.435249 5.536671 1.474779 6.184043 5.878192 5.373618 0.000000 3.723500 4.081745 4.931166 2.713973 3.808848 3.669004 3.111681 1.528320 6.058492 6.683560 2.931681 3.448186 4.513882 4.682009 1.982199 5.277988 5.165278 4.750052 0.965162 0.000000 4.169748 4.653570 3.263599 4.014127 5.421294 2.902466 6.507363 7.703581 3.946506 0.964862 7.412561 7.926698 2.502949 2.992064 7.284492 1.459762 4.064773 4.317803 7.314441 6.444553 0.000000 3.574516 4.149413 2.474177 3.691669 4.738559 3.028610 5.927756 7.535247 4.091178 1.528812 6.894200 7.381228 2.893623 3.284308 6.889770 1.951938 4.210202 4.250346 7.108069 6.304142 0.965898 0.000000 2.043365 2.650028 2.605619 3.172499 0.965023 4.804442 1.931313 5.270239 6.069941 6.265164 2.919011 3.296528 5.567206 5.555974 3.627697 5.583400 5.730803 4.910679 4.822889 4.698343 5.849614 5.070258 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:.275,-.9172,.3134;.1336,-.3056,1.5688;-.787,-1.8028,.1166;.2469,.0818,-.69;1.5611,-1.6008,.1799;-1.3387,.9526,-1.0039;2.7453,-.8766,.119;3.2137,2.5983,-.2629;-2.9104,1.4581,2.0496;-3.754,-1.0059,-2.0363;3.6582,-.322,.0635;4.2599,-.79,-.5351;-2.2546,1.2599,-.8453;-2.272,1.5354,.1608;3.4602,.6087,-.3521;-2.8591,.4168,-.9637;-2.1644,1.8607,1.5883;-1.3943,1.3571,1.8839;3.1394,1.9203,-.9453;2.2014,1.902,-1.1718;-3.6467,-.8047,-1.0988;-3.0826,-1.5114,-.7593;1.6703,-2.3259,.8074; 1.1132591 0.4770785 0.4235337 -24.65257 -24.64390 -24.64338 -19.18884 -19.18744 -19.16047 -19.15960 -19.15909 -19.13483 -6.85735 -1.20591 -1.16269 -1.15700 -1.09505 -1.09052 -1.05111 -1.04729 -1.04375 -1.01986 -0.59356 -0.58657 -0.58545 -0.58369 -0.57275 -0.55991 -0.55900 -0.55830 -0.53402 -0.50709 -0.50418 -0.45568 -0.45136 -0.43271 -0.42857 -0.42245 -0.42010 -0.41271 -0.40561 -0.39558 -0.39294 -0.37336 -0.36662 -0.35679 -0.35627 -0.35294 -0.33503 -0.01142 0.00893 0.01793 0.02506 0.06039 0.06334 0.07698 0.09183 0.10152 0.11682 0.11904 0.12795 0.13205 0.13956 0.14264 0.14664 0.15424 0.15962 0.16275 0.17223 0.17560 0.18022 0.18515 0.19263 0.19334 0.20054 0.21016 0.21747 0.22056 0.22581 0.23999 0.24238 0.25749 0.26461 0.27094 0.27374 0.28121 0.28190 0.29456 0.29835 0.30620 0.31241 0.32796 0.33985 0.34708 0.35284 0.37192 0.37737 0.38538 0.39724 0.42402 0.43502 0.44455 0.46124 0.47458 0.47944 0.48529 0.49824 0.50831 0.51036 0.51555 0.52132 0.53190 0.54244 0.55841 0.56590 0.58446 0.59405 0.61417 0.62689 0.63554 0.65137 0.67925 0.76028 0.89145 0.90219 0.91735 0.91793 0.93585 0.94661 0.96117 0.96720 0.98139 0.99613 0.99973 1.01282 1.01428 1.03069 1.03711 1.04617 1.05694 1.07425 1.10427 1.14564 1.17108 1.19230 1.21577 1.22513 1.23558 1.26766 1.28405 1.30674 1.31770 1.32768 1.34263 1.35200 1.36614 1.37922 1.38226 1.40496 1.42137 1.42700 1.43958 1.44438 1.45752 1.46326 1.47799 1.48778 1.50548 1.51377 1.55478 1.56427 1.59158 1.59848 1.63069 1.63235 1.64212 1.64676 1.67407 1.68044 1.72531 1.75362 1.81106 1.82143 1.82828 1.86092 1.91968 1.95405 1.96958 1.97943 1.98482 1.99227 2.01457 2.02584 2.03721 2.04840 2.07694 2.14265 2.17518 2.23799 2.26208 2.30393 2.32371 2.33215 2.34938 2.40183 2.42497 2.54243 2.57954 2.59432 2.60295 2.61722 2.62654 2.66417 2.67644 2.73528 2.76224 2.78361 2.81682 2.87269 3.09276 3.09734 3.13410 3.13965 3.15104 3.16995 3.17769 3.19010 3.25186 3.26180 3.26616 3.27715 3.27990 3.29289 3.29318 3.30659 3.46545 3.48497 3.51296 3.62378 3.67156 3.68315 3.77216 3.79428 3.80340 3.80606 3.81756 3.83340 3.83766 3.84824 3.85736 3.86255 3.87432 3.88275 3.89009 3.89785 3.90467 3.96305 3.97161 4.10145 4.23634 4.26174 4.38738 4.64825 4.66728 4.93353 4.94281 4.95839 5.00828 5.08496 5.15154 5.25779 5.32289 5.35755 5.39496 5.52878 5.58225 5.58351 5.58728 5.66225 5.67853 5.78842 5.85185 6.29680 6.31128 6.38555 6.41062 6.43471 6.47657 6.55349 6.57805 6.62332 14.56217 49.83708 49.84392 49.86987 49.88574 49.89325 49.93046 66.82684 66.83497 66.84487 1-A. 1.9963 1.4636 -1.9613 3.1582 -5.1721 -48.1912 -50.6611 1.4591 1.6416 3.7293 29.5027 -13.5164 -15.9863 1.4591 1.6416 3.7293 64.7362 -1.2907 -6.6891 37.8438 -20.0552 -23.6944 -44.2684 -7.8388 3.0003 -14.6054 -1373.6236 -604.4014 -317.5626 -55.2339 -20.3945 82.7266 -26.6906 27.9398 33.4008 -316.2564 -268.7636 -170.9810 107.1741 46.4898 0.8501 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:-.05,-1.0568,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; 0.000000 1.424425 0.000000 1.417596 2.301739 0.000000 1.430809 2.312357 2.318292 0.000000 1.446942 2.382144 2.370955 2.322454 0.000000 2.942371 3.271913 3.239039 1.925737 4.171823 0.000000 2.462196 3.007922 3.692473 2.774717 1.447879 4.635232 0.000000 4.032022 3.762510 5.359696 3.380858 4.293558 3.996552 3.463589 0.000000 4.233476 3.280485 4.350779 4.364095 5.556580 3.561350 6.126896 5.206930 0.000000 4.311856 4.961036 3.329132 4.105518 5.450277 3.328118 6.557639 7.162369 4.921443 0.000000 3.355518 3.700888 4.666121 3.388187 2.497204 5.111606 1.053021 3.041990 6.625195 7.378175 0.000000 3.983990 4.545225 5.193831 3.884861 2.981569 5.627533 1.645396 3.659935 7.478421 7.781398 0.970888 0.000000 3.547051 3.647099 3.594854 2.787308 4.896930 0.978493 5.466282 4.668828 3.046919 3.055006 5.973635 6.544688 0.000000 3.468237 3.157210 3.649920 2.985757 4.861445 1.597078 5.388871 4.398391 2.054544 3.695540 5.872390 6.565320 1.041442 0.000000 3.326926 3.564513 4.706802 3.001062 2.895232 4.486757 1.664062 2.065863 6.132234 7.103917 1.036178 1.629939 5.350199 5.252233 0.000000 3.494861 3.758282 3.131532 3.000004 4.866245 1.596935 5.682857 5.457858 3.276662 2.063225 6.337146 6.883219 1.039023 1.668202 5.852022 0.000000 3.685409 2.788421 4.053948 3.620867 4.986321 2.862554 5.414308 4.276008 0.966888 4.846907 5.840532 6.674577 2.526968 1.491874 5.272912 2.992755 0.000000 2.899758 1.844956 3.394067 3.105343 4.130703 2.901425 4.594968 3.944683 1.546802 4.856740 5.083755 5.946507 2.834558 1.936628 4.632401 3.171419 0.974834 0.000000 3.634675 3.717237 4.952255 2.829824 3.771716 3.700064 2.919464 0.967025 5.522016 6.752273 2.533394 3.010972 4.513187 4.436479 1.503473 5.221402 4.579235 4.184309 0.000000 2.908062 3.094821 4.135341 1.942498 3.335704 2.753666 2.857405 1.544147 4.822354 5.786285 2.827944 3.364977 3.592498 3.575622 1.936465 4.260435 3.887149 3.504576 0.972045 0.000000 3.748508 4.187132 2.814432 3.682688 5.013084 2.892253 6.118366 6.606968 3.997573 0.966939 6.938741 7.444696 2.529659 2.957830 6.650088 1.496873 3.969439 3.964203 6.293586 5.324948 0.000000 2.975212 3.554659 1.883896 3.163889 4.157629 2.921738 5.354947 6.270701 4.084462 1.547712 6.239841 6.740348 2.835731 3.149667 6.065002 1.938713 3.982314 3.737989 5.908715 4.963650 0.974055 0.000000 2.024614 2.642940 2.610462 3.186341 0.966007 4.938079 2.010358 5.005722 5.848590 5.884017 3.011902 3.499602 5.570438 5.441969 3.586427 5.445866 5.398116 4.478884 4.581844 4.198699 5.409298 4.492504 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:.3168,-.9367,.2688;.1827,-.1474,1.4469;-.7774,-1.8362,.2123;.259,-.0628,-.8626;1.5848,-1.6321,.2205;-1.2922,1.0172,-1.2315;2.7669,-.8119,.0585;2.2089,2.601,-.1332;-2.4311,1.7361,2.0653;-3.5613,-1.3953,-1.5593;3.5545,-.1266,-.0784;4.1243,-.4463,-.7965;-2.1916,1.2632,-.9351;-2.0643,1.5755,.0502;3.1057,.7566,-.3818;-2.7103,.3637,-.897;-1.6995,1.91,1.4576;-1.0304,1.2278,1.6504;2.2711,1.9266,-.8235;1.3913,1.5156,-.8664;-3.2993,-1.0005,-.7164;-2.5216,-1.5054,-.4181;1.6914,-2.2591,.9476; 1.1430771 0.5889159 0.4932315 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= 1.98D-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 7.85420764e-01 5.75829754e-01 -7.71616899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005466405 -0.003700552 -0.003147580 0.000837892 0.003722920 0.008646371 -0.009659032 -0.002825499 -0.001038007 0.000836422 0.008151790 -0.004232038 0.000582533 -0.001846940 -0.000381433 0.002130375 -0.001335878 -0.000919163 -0.001206137 0.000656701 0.000174495 0.002128090 0.001816766 0.002147856 -0.002296478 0.000229923 0.002111298 -0.001875799 0.000882485 -0.002716856 0.001558015 -0.000116037 -0.000460155 0.000945792 -0.000605715 -0.000349480 0.000329002 0.000642620 0.000172210 -0.000682511 -0.000133181 -0.002242949 -0.000496119 -0.001969734 0.000275563 0.001367295 0.001094799 0.000633438 0.000171844 0.001966409 0.000676829 0.003208756 -0.003785411 -0.000392216 0.000789669 0.000325071 -0.000978743 -0.003512526 0.000606264 -0.001014472 -0.001268835 0.000126329 0.000953691 0.001686875 -0.003321124 0.001239438 -0.001041526 -0.000582006 0.000841904 0.009659032 0.002580635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018468183218 -784.018468930365 -0.000000747146 -784.018468932211 -0.000000001846 -784.018468938425 -0.000000006214 -784.018468938514 -0.000000000089 -784.018468939 5 7.814128768001e+02 -3.238702991596e+03 9.761143884448e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51319.300S Wed Jun 28 22:54:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.047234 -0.468056 -0.474249 -0.485330 -0.822979 0.387514 0.595585 0.337798 0.331911 0.340257 -0.652396 0.364633 -0.641294 0.529976 0.548915 0.541074 -0.607367 0.341352 -0.616227 0.342153 -0.622703 0.347484 0.334715 1.00000 -24.66253 -24.65484 -24.65411 -19.19671 -19.19624 -19.15419 -19.15322 -19.15281 -19.13901 -6.87033 -1.21184 -1.17076 -1.16528 -1.10015 -1.09794 -1.04201 -1.04117 -1.03702 -1.02475 -0.59850 -0.59615 -0.58514 -0.58424 -0.57927 -0.56004 -0.55766 -0.55604 -0.53918 -0.51175 -0.50941 -0.45545 -0.45200 -0.44148 -0.43224 -0.42584 -0.42027 -0.41252 -0.40882 -0.40302 -0.39976 -0.38394 -0.37485 -0.35308 -0.35188 -0.34974 -0.34011 -0.01110 0.01279 0.01842 0.02806 0.06395 0.06562 0.08008 0.09419 0.09895 0.11782 0.12383 0.13226 0.13579 0.14201 0.14258 0.15297 0.15902 0.16207 0.17183 0.17384 0.17802 0.18302 0.18963 0.19764 0.20309 0.21035 0.21519 0.21861 0.22622 0.23348 0.24227 0.25054 0.25765 0.26626 0.27171 0.27704 0.28222 0.28445 0.29184 0.30067 0.30510 0.31308 0.32873 0.33710 0.34232 0.35157 0.36902 0.38278 0.40267 0.41319 0.43252 0.44444 0.46411 0.47340 0.47721 0.48745 0.49411 0.50100 0.50684 0.50970 0.51308 0.53111 0.54134 0.54266 0.55281 0.57010 0.58984 0.60274 0.61721 0.63298 0.66445 0.67333 0.67878 0.77470 0.90165 0.90252 0.91903 0.93810 0.94980 0.95305 0.95838 0.97896 0.99137 0.99326 1.01239 1.02076 1.03163 1.04807 1.06891 1.07686 1.08781 1.09744 1.10493 1.16491 1.17198 1.19478 1.20376 1.23194 1.25173 1.25447 1.26639 1.28534 1.32125 1.32505 1.34018 1.35947 1.36914 1.37908 1.38625 1.40270 1.42210 1.42431 1.43034 1.44291 1.44605 1.46984 1.47641 1.48581 1.49457 1.51443 1.55872 1.57574 1.59461 1.60348 1.62414 1.62874 1.63380 1.64856 1.70154 1.71712 1.73202 1.75433 1.79979 1.81363 1.82908 1.84982 1.93134 1.94034 1.97545 1.99449 1.99950 2.00900 2.02078 2.04918 2.07659 2.12774 2.17186 2.18666 2.21898 2.22486 2.26597 2.28510 2.34680 2.36267 2.39143 2.40747 2.42654 2.56661 2.58361 2.61789 2.63112 2.65840 2.67832 2.68817 2.71572 2.74251 2.74915 2.78314 2.80920 2.87280 3.09972 3.11651 3.12057 3.12155 3.13776 3.14514 3.16171 3.19986 3.21006 3.25290 3.25512 3.27844 3.28372 3.28928 3.31143 3.31622 3.45273 3.47602 3.51109 3.64484 3.68371 3.68503 3.76743 3.79398 3.79449 3.80964 3.81267 3.82984 3.83326 3.83880 3.85163 3.85502 3.86088 3.88357 3.89239 3.90835 3.91450 3.94293 3.95795 4.08313 4.20697 4.22418 4.35981 4.64169 4.65696 4.94831 4.95757 4.96034 5.01271 5.09271 5.15542 5.25600 5.32835 5.35841 5.38169 5.52224 5.59530 5.60178 5.60825 5.63703 5.65744 5.72894 5.76834 6.29844 6.34350 6.38508 6.42573 6.47130 6.51913 6.58254 6.60786 6.63139 14.53134 49.83308 49.84385 49.87487 49.88396 49.89839 49.93555 66.81854 66.83294 66.84420 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 1.064718 -0.490667 -0.483001 -0.470080 -0.772294 0.366377 0.559348 0.334156 0.336366 0.346151 -0.599055 0.372205 -0.551228 0.507613 0.535423 0.511772 -0.645366 0.345475 -0.637148 0.343446 -0.667464 0.361693 0.331561 1.00000 9.38083838e-01 4.99457107e-01 -5.53148552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3844 1.2695 -1.4060 3.0453 -15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303 24.3433 -11.9510 -12.3923 -2.6736 0.2481 4.7303 68.6405 -3.3046 3.2081 15.4967 -17.9849 -32.1274 -27.9213 -8.3187 9.5613 -18.5445 -1088.8673 -651.8983 -287.6618 -52.5526 -68.3318 39.9927 -5.1701 -4.5929 32.0074 -299.1244 -213.1619 -159.9969 98.1450 44.6401 -14.4682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184689 9.372E-9 1.858E-5 13.4303454,-6.3846769,-7.0456685,-10.0001551,-2.4470616,4.5463887 C01 [X(B1F3H13O6)] 1.0246534 0.2865301 -0.5508338 0.000030604 0.000029997 -0.000010795 -0.000013503 0.000009346 0.000008327 -0.000001938 -0.000012735 0.000002131 -0.000004133 -0.000025450 0.000018899 0.000022554 -0.000007122 0.000022974 0.000005148 -0.000013729 -0.000015863 0.000010211 0.000012709 0.000027382 -0.000007279 0.000014813 0.000012402 -0.000030583 0.000011987 -0.000025368 0.000011851 -0.000025209 -0.000029633 0.000010673 0.000008329 0.000042594 0.000020594 0.000010747 0.000035876 -0.000029570 -0.000009974 -0.000041582 -0.000008786 -0.000005240 -0.000005691 0.000008692 0.000004324 0.000022204 0.000014870 0.000003059 -0.000025953 -0.000022885 0.000005974 -0.000025124 -0.000020304 0.000013735 -0.000010608 0.000000012 0.000020236 0.000013514 0.000002331 0.000000964 0.000006098 -0.000002281 -0.000033448 -0.000027603 -0.000000182 -0.000016699 -0.000020237 0.000003905 0.000003386 0.000026057 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:-.05,-1.0567,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; Gaussian 16 GINC-DEPAZ11 LAMSABHI Optimization basicity/ CONF25 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:-.05,-1.0568,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; Optimization basicity/ CONF25 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/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4244 1.4176 1.4308 1.4469 1.9257 1.4479 0.966 0.9785 1.053 0.967 0.9669 0.9669 0.9709 1.0362 1.0414 1.039 1.4919 1.5035 1.4969 0.9748 0.972 0.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1712 108.1654 112.1171 108.9549 111.7207 107.6137 121.7751 116.5435 112.5544 111.2096 145.4286 108.7084 105.5928 108.5597 104.451 104.6185 106.6125 111.5695 105.6151 101.3924 111.638 105.5626 100.7381 111.9338 105.7609 101.2559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 20 1 1 1 20 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 173.7611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0551 171.9693 172.1638 179.0425 177.7939 181.5886 177.6747 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 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -60.9384 56.4308 177.7353 -67.8339 62.3594 170.5482 -59.2586 50.989 -178.8177 0.0285 -130.3831 -15.0655 99.3105 -145.372 54.7583 -57.1011 105.4104 -4.9654 -139.8609 109.7634 -148.7991 -37.7104 -40.1985 70.8902 -77.0071 34.3522 174.6901 -73.9505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00109 0.00152 0.00233 0.00285 0.00508 0.00659 0.00816 0.01031 0.01071 0.01563 0.01822 0.02051 0.02150 0.02414 0.02503 0.02653 0.02741 0.02796 0.03178 0.03786 0.04046 0.04117 0.04430 0.04653 0.04880 0.05156 0.05381 0.05687 0.05870 0.07279 0.07579 0.08058 0.08446 0.09018 0.09052 0.09307 0.09981 0.10507 0.11029 0.13752 0.15811 0.19298 0.24051 0.26634 0.28530 0.31314 0.31987 0.34447 0.34702 0.38725 0.40448 0.46527 0.48139 0.49020 0.49718 0.50882 0.52098 0.52150 0.52233 0.52251 0.78612 0.91157 Angle between quadratic step and forces= 67.93 degrees. 1 2 0.00043888 0.00000024 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.69177 2.67887 2.70384 2.73432 3.63911 2.73609 1.82549 1.84908 1.98992 1.82741 1.82715 1.82725 1.83471 1.95809 1.96804 1.96347 2.81923 2.84115 2.82868 1.84217 1.83690 1.84070 1.88794 1.88784 1.95681 1.90162 1.94989 1.87821 2.12538 2.03407 1.96445 1.94097 2.53821 1.89732 1.84294 1.89472 1.82301 1.82594 1.86074 1.94725 1.84333 1.76963 1.94845 1.84241 1.75821 1.95361 1.84588 1.76725 3.03270 3.00293 3.00143 3.00483 3.12488 3.10309 3.16932 3.10101 -1.06358 0.98490 3.10207 -1.18392 1.08838 2.97663 -1.03426 0.88993 -3.12096 0.00050 -2.27561 -0.26294 1.73330 -2.53722 0.95571 -0.99660 1.83976 -0.08666 -2.44103 1.91573 -2.59703 -0.65817 -0.70160 1.23727 -1.34403 0.59956 3.04892 -1.29068 0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00005 0.00007 -0.00019 0.00003 0.00014 -0.00030 0.00000 0.00001 0.00010 -0.00000 0.00001 -0.00001 0.00001 -0.00012 0.00030 -0.00031 -0.00094 0.00049 0.00105 0.00001 -0.00001 -0.00002 -0.00007 0.00004 -0.00001 0.00004 -0.00006 0.00007 0.00037 0.00005 -0.00001 0.00039 -0.00025 -0.00001 0.00004 -0.00009 -0.00011 -0.00002 -0.00005 -0.00009 0.00003 0.00013 -0.00007 -0.00001 -0.00014 -0.00020 -0.00003 0.00003 0.00011 0.00004 -0.00005 -0.00011 0.00009 -0.00006 -0.00003 0.00004 -0.00012 -0.00017 -0.00018 -0.00012 0.00048 0.00003 0.00063 -0.00002 0.00058 0.00097 -0.00018 -0.00027 -0.00062 -0.00071 -0.00060 -0.00049 0.00017 0.00027 0.00014 0.00024 -0.00028 -0.00019 -0.00035 -0.00026 -0.00010 -0.00019 0.00008 -0.00002 0.00005 0.00007 -0.00019 0.00003 0.00014 -0.00030 0.00000 0.00001 0.00010 -0.00000 0.00001 -0.00001 0.00001 -0.00012 0.00030 -0.00031 -0.00094 0.00049 0.00105 0.00001 -0.00001 -0.00002 -0.00007 0.00004 -0.00001 0.00004 -0.00006 0.00007 0.00037 0.00005 -0.00001 0.00039 -0.00025 -0.00001 0.00004 -0.00009 -0.00011 -0.00002 -0.00005 -0.00009 0.00003 0.00013 -0.00007 -0.00001 -0.00014 -0.00020 -0.00003 0.00003 0.00011 0.00004 -0.00005 -0.00011 0.00009 -0.00006 -0.00003 0.00004 -0.00012 -0.00017 -0.00018 -0.00012 0.00048 0.00003 0.00063 -0.00002 0.00058 0.00097 -0.00018 -0.00027 -0.00062 -0.00071 -0.00060 -0.00049 0.00017 0.00027 0.00014 0.00024 -0.00028 -0.00019 -0.00035 -0.00026 -0.00010 -0.00019 0.00008 -0.00002 2.69182 2.67894 2.70365 2.73435 3.63926 2.73580 1.82549 1.84909 1.99002 1.82741 1.82716 1.82724 1.83472 1.95798 1.96834 1.96316 2.81829 2.84164 2.82973 1.84218 1.83689 1.84068 1.88787 1.88788 1.95680 1.90166 1.94983 1.87829 2.12575 2.03411 1.96443 1.94136 2.53796 1.89731 1.84298 1.89463 1.82290 1.82591 1.86068 1.94716 1.84336 1.76977 1.94839 1.84241 1.75807 1.95341 1.84585 1.76728 3.03281 3.00297 3.00138 3.00472 3.12497 3.10303 3.16929 3.10105 -1.06370 0.98474 3.10189 -1.18404 1.08886 2.97666 -1.03362 0.88990 -3.12038 0.00147 -2.27580 -0.26321 1.73267 -2.53793 0.95511 -0.99709 1.83993 -0.08639 -2.44089 1.91598 -2.59731 -0.65836 -0.70194 1.23701 -1.34412 0.59937 3.04900 -1.29070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001171 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.935997e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4244 1.4176 1.4308 1.4469 1.9257 1.4479 0.966 0.9785 1.053 0.967 0.9669 0.9669 0.9709 1.0362 1.0414 1.039 1.4919 1.5035 1.4969 0.9748 0.972 0.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1712 108.1654 112.1171 108.9549 111.7207 107.6137 121.7751 116.5435 112.5544 111.2096 145.4286 108.7084 105.5928 108.5597 104.451 104.6185 106.6125 111.5695 105.6151 101.3924 111.638 105.5626 100.7381 111.9338 105.7609 101.2559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 20 1 1 1 20 1 1 -1 -1 -1 -1 -2 -2 -2 173.7611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0551 171.9693 172.1638 179.0425 177.7939 181.5886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -60.9384 56.4308 177.7353 -67.8339 62.3594 170.5482 -59.2586 50.989 -178.8177 0.0285 -130.3831 -15.0655 99.3105 -145.372 54.7583 -57.1011 105.4104 -4.9654 -139.8609 109.7634 -148.7991 -37.7104 -40.1985 70.8902 -77.0071 34.3522 174.6901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.1692109468 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) -0.0226228212 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424425 0.000000 1.417596 2.301739 0.000000 1.430809 2.312357 2.318292 0.000000 1.446942 2.382144 2.370955 2.322454 0.000000 2.942371 3.271913 3.239039 1.925737 4.171823 0.000000 2.462196 3.007922 3.692473 2.774717 1.447879 4.635232 0.000000 4.032022 3.762510 5.359696 3.380858 4.293558 3.996552 3.463589 0.000000 4.233476 3.280485 4.350779 4.364095 5.556580 3.561350 6.126896 5.206930 0.000000 4.311856 4.961036 3.329132 4.105518 5.450277 3.328118 6.557639 7.162369 4.921443 0.000000 3.355518 3.700888 4.666121 3.388187 2.497204 5.111606 1.053021 3.041990 6.625195 7.378175 0.000000 3.983990 4.545225 5.193831 3.884861 2.981569 5.627533 1.645396 3.659935 7.478421 7.781398 0.970888 0.000000 3.547051 3.647099 3.594854 2.787308 4.896930 0.978493 5.466282 4.668828 3.046919 3.055006 5.973635 6.544688 0.000000 3.468237 3.157210 3.649920 2.985757 4.861445 1.597078 5.388871 4.398391 2.054544 3.695540 5.872390 6.565320 1.041442 0.000000 3.326926 3.564513 4.706802 3.001062 2.895232 4.486757 1.664062 2.065863 6.132234 7.103917 1.036178 1.629939 5.350199 5.252233 0.000000 3.494861 3.758282 3.131532 3.000004 4.866245 1.596935 5.682857 5.457858 3.276662 2.063225 6.337146 6.883219 1.039023 1.668202 5.852022 0.000000 3.685409 2.788421 4.053948 3.620867 4.986321 2.862554 5.414308 4.276008 0.966888 4.846907 5.840532 6.674577 2.526968 1.491874 5.272912 2.992755 0.000000 2.899758 1.844956 3.394067 3.105343 4.130703 2.901425 4.594968 3.944683 1.546802 4.856740 5.083755 5.946507 2.834558 1.936628 4.632401 3.171419 0.974834 0.000000 3.634675 3.717237 4.952255 2.829824 3.771716 3.700064 2.919464 0.967025 5.522016 6.752273 2.533394 3.010972 4.513187 4.436479 1.503473 5.221402 4.579235 4.184309 0.000000 2.908062 3.094821 4.135341 1.942498 3.335704 2.753666 2.857405 1.544147 4.822354 5.786285 2.827944 3.364977 3.592498 3.575622 1.936465 4.260435 3.887149 3.504576 0.972045 0.000000 3.748508 4.187132 2.814432 3.682688 5.013084 2.892253 6.118366 6.606968 3.997573 0.966939 6.938741 7.444696 2.529659 2.957830 6.650088 1.496873 3.969439 3.964203 6.293586 5.324948 0.000000 2.975212 3.554659 1.883896 3.163889 4.157629 2.921738 5.354947 6.270701 4.084462 1.547712 6.239841 6.740348 2.835731 3.149667 6.065002 1.938713 3.982314 3.737989 5.908715 4.963650 0.974055 0.000000 2.024614 2.642940 2.610462 3.186341 0.966007 4.938079 2.010358 5.005722 5.848590 5.884017 3.011902 3.499602 5.570438 5.441969 3.586427 5.445866 5.398116 4.478884 4.581844 4.198699 5.409298 4.492504 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:.3168,-.9367,.2688;.1827,-.1474,1.4469;-.7774,-1.8362,.2123;.259,-.0628,-.8626;1.5848,-1.6321,.2205;-1.2922,1.0172,-1.2315;2.7669,-.8119,.0585;2.2089,2.601,-.1332;-2.4311,1.7361,2.0653;-3.5613,-1.3953,-1.5593;3.5545,-.1266,-.0784;4.1243,-.4463,-.7965;-2.1916,1.2632,-.9351;-2.0643,1.5755,.0502;3.1057,.7566,-.3818;-2.7103,.3637,-.897;-1.6995,1.91,1.4576;-1.0304,1.2278,1.6504;2.2711,1.9266,-.8235;1.3913,1.5156,-.8664;-3.2993,-1.0005,-.7164;-2.5216,-1.5054,-.4181;1.6914,-2.2591,.9476; 1.1430771 0.5889159 0.4932315 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.98D-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 -784.018468938516 -784.018468939 1 7.814128525049e+02 -3.238702978992e+03 9.761144001352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.88D+01 8.89D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.78D+00 1.27D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.51D-02 1.49D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.59D-05 6.95D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.48D-08 2.90D-05. 42 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.34D-11 8.39D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.29D-14 2.70D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.91D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 392 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.452 0.952 81.180 0.323 0.147 74.666 76.372 0.728 76.694 0.058 0.094 72.283 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6973.100S Wed Jun 28 23:09:08 2023 -24.66253 -24.65484 -24.65411 -19.19671 -19.19624 -19.15419 -19.15322 -19.15281 -19.13901 -6.87033 -1.21184 -1.17076 -1.16528 -1.10015 -1.09794 -1.04201 -1.04117 -1.03702 -1.02475 -0.59850 -0.59615 -0.58514 -0.58424 -0.57927 -0.56004 -0.55766 -0.55604 -0.53918 -0.51175 -0.50941 -0.45545 -0.45199 -0.44148 -0.43224 -0.42584 -0.42027 -0.41252 -0.40882 -0.40302 -0.39976 -0.38394 -0.37485 -0.35308 -0.35188 -0.34974 -0.34011 -0.01110 0.01279 0.01842 0.02806 0.06395 0.06562 0.08008 0.09419 0.09895 0.11782 0.12383 0.13226 0.13579 0.14201 0.14258 0.15297 0.15902 0.16207 0.17183 0.17384 0.17802 0.18302 0.18963 0.19764 0.20309 0.21035 0.21519 0.21861 0.22622 0.23348 0.24227 0.25054 0.25765 0.26626 0.27171 0.27704 0.28222 0.28445 0.29184 0.30067 0.30510 0.31308 0.32873 0.33710 0.34232 0.35157 0.36902 0.38278 0.40267 0.41319 0.43252 0.44444 0.46411 0.47340 0.47721 0.48745 0.49411 0.50100 0.50684 0.50970 0.51308 0.53111 0.54134 0.54266 0.55281 0.57010 0.58984 0.60274 0.61721 0.63298 0.66445 0.67333 0.67878 0.77470 0.90165 0.90252 0.91903 0.93810 0.94980 0.95305 0.95838 0.97896 0.99137 0.99326 1.01239 1.02076 1.03163 1.04807 1.06891 1.07686 1.08781 1.09744 1.10493 1.16491 1.17198 1.19478 1.20376 1.23194 1.25173 1.25447 1.26639 1.28534 1.32125 1.32505 1.34018 1.35947 1.36914 1.37908 1.38625 1.40270 1.42210 1.42431 1.43034 1.44291 1.44605 1.46984 1.47641 1.48581 1.49457 1.51443 1.55872 1.57574 1.59461 1.60348 1.62414 1.62874 1.63380 1.64856 1.70154 1.71712 1.73202 1.75433 1.79979 1.81363 1.82908 1.84982 1.93134 1.94034 1.97545 1.99449 1.99950 2.00900 2.02078 2.04918 2.07659 2.12774 2.17186 2.18666 2.21898 2.22486 2.26597 2.28510 2.34680 2.36267 2.39143 2.40747 2.42654 2.56661 2.58361 2.61789 2.63112 2.65840 2.67832 2.68817 2.71572 2.74251 2.74915 2.78315 2.80920 2.87280 3.09972 3.11651 3.12057 3.12155 3.13776 3.14514 3.16171 3.19986 3.21006 3.25290 3.25512 3.27844 3.28372 3.28928 3.31143 3.31622 3.45273 3.47602 3.51109 3.64484 3.68371 3.68503 3.76743 3.79398 3.79449 3.80964 3.81267 3.82984 3.83326 3.83880 3.85163 3.85502 3.86088 3.88357 3.89239 3.90835 3.91450 3.94293 3.95795 4.08313 4.20697 4.22418 4.35981 4.64169 4.65696 4.94831 4.95757 4.96034 5.01271 5.09271 5.15542 5.25600 5.32835 5.35841 5.38169 5.52224 5.59530 5.60178 5.60825 5.63703 5.65744 5.72894 5.76834 6.29844 6.34350 6.38508 6.42573 6.47130 6.51913 6.58254 6.60786 6.63139 14.53134 49.83308 49.84385 49.87487 49.88396 49.89840 49.93555 66.81854 66.83294 66.84420 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 1.064716 -0.490667 -0.483000 -0.470080 -0.772293 0.366376 0.559348 0.334156 0.336365 0.346151 -0.599054 0.372204 -0.551227 0.507612 0.535423 0.511771 -0.645366 0.345475 -0.637149 0.343446 -0.667463 0.361693 0.331561 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.064716 -0.490667 -0.483000 -0.470080 -0.440733 0.867921 0.834533 0.036475 0.040454 0.040381 1.00000 9.38082290e-01 4.99456156e-01 -5.53149564e-01 8.04520957e+01 9.52195203e-01 8.11799648e+01 3.23155985e-01 1.47116445e-01 7.46656666e+01 -14.9225 -0.0010 0.0002 0.0009 13.7776 21.9930 29.6228 43.3756 46.1641 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 -784.0184689 7.004E-9 1.857E-5 0.1725016 0.1906619 -783.8278071 -783.8268629 -783.8926387 13.4303443,-6.384667,-7.0456772,-10.0001599,-2.4470612,4.5463917 C01 [X(B1F3H13O6)] 1.0246516 0.28653 -0.5508348 2.4227911 -0.098209 -0.0008088 -0.1375159 2.3364248 0.1024262 -0.0811668 0.0895243 2.2634281 -0.6377331 0.0448151 -0.0488054 0.0624731 -0.8476352 -0.3200396 -0.0103702 -0.3345685 -1.2503123 -1.4610129 -0.0925328 -0.0816155 -0.092047 -0.6963049 -0.0192851 -0.0618302 -0.006917 -0.5855293 -0.7588151 -0.0510618 0.0660296 -0.0503898 -1.1730338 0.3145698 0.0533795 0.3169348 -0.8195931 -1.6034368 0.165304 0.1434322 0.196938 -1.1939262 -0.1465103 0.1444118 -0.1619562 -0.7889198 0.5542461 -0.1538644 -0.0726837 -0.1204344 0.5745925 -0.0160659 -0.099975 0.0306732 0.4521111 1.7021773 0.431754 -0.2242643 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0.4759232 -0.1470321 -0.0258954 -0.1213918 0.6362815 0.1596314 -0.0219206 0.1418262 0.4350302 -0.7883369 0.0513884 -0.0594765 0.0309855 -1.2697482 0.0467689 -0.0633855 0.0454561 -0.6340909 0.5856422 0.1184923 0.0172245 0.1194742 0.4703968 -0.0418616 0.0745554 -0.0266556 0.3779258 -1.1169428 -0.2227181 -0.0596434 -0.2300135 -0.980508 0.0443904 -0.0367209 0.0634108 -0.6466139 0.6346574 -0.1264444 0.0257655 -0.1555532 0.4889217 -0.0671211 0.0466337 -0.0966474 0.3895538 0.3703443 -0.0157976 0.0484755 0.0073608 0.4359521 0.0223822 0.0385082 0.0519261 0.3835555 81.198226|0.9144668|80.0676725|0.2667974|1.4455804|75.0318287 0.000030311 0.000029679 -0.000011072 -0.000013432 0.000009415 0.000008605 -0.000001742 -0.000012654 0.000002154 -0.000004085 -0.000025380 0.000018856 0.000022577 -0.000007132 0.000023035 0.000004972 -0.000013593 -0.000015769 0.000010204 0.000012703 0.000027389 -0.000007248 0.000014842 0.000012498 -0.000030572 0.000011981 -0.000025371 0.000011880 -0.000025221 -0.000029532 0.000010680 0.000008389 0.000042533 0.000020575 0.000010768 0.000035930 -0.000029499 -0.000010272 -0.000041477 -0.000008851 -0.000005202 -0.000005963 0.000008705 0.000004217 0.000022211 0.000015047 0.000003251 -0.000025937 -0.000022849 0.000005930 -0.000025061 -0.000020332 0.000013782 -0.000010595 0.000000124 0.000020270 0.000013414 0.000002183 0.000000925 0.000006093 -0.000002291 -0.000033539 -0.000027712 -0.000000247 -0.000016638 -0.000020237 0.000003890 0.000003478 0.000026008 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:-.05,-1.0567,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.05,-1.0568,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; 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/ CONF25 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 46 697.1692109468 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) -0.0226228212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424425 0.000000 1.417596 2.301739 0.000000 1.430809 2.312357 2.318292 0.000000 1.446942 2.382144 2.370955 2.322454 0.000000 2.942371 3.271913 3.239039 1.925737 4.171823 0.000000 2.462196 3.007922 3.692473 2.774717 1.447879 4.635232 0.000000 4.032022 3.762510 5.359696 3.380858 4.293558 3.996552 3.463589 0.000000 4.233476 3.280485 4.350779 4.364095 5.556580 3.561350 6.126896 5.206930 0.000000 4.311856 4.961036 3.329132 4.105518 5.450277 3.328118 6.557639 7.162369 4.921443 0.000000 3.355518 3.700888 4.666121 3.388187 2.497204 5.111606 1.053021 3.041990 6.625195 7.378175 0.000000 3.983990 4.545225 5.193831 3.884861 2.981569 5.627533 1.645396 3.659935 7.478421 7.781398 0.970888 0.000000 3.547051 3.647099 3.594854 2.787308 4.896930 0.978493 5.466282 4.668828 3.046919 3.055006 5.973635 6.544688 0.000000 3.468237 3.157210 3.649920 2.985757 4.861445 1.597078 5.388871 4.398391 2.054544 3.695540 5.872390 6.565320 1.041442 0.000000 3.326926 3.564513 4.706802 3.001062 2.895232 4.486757 1.664062 2.065863 6.132234 7.103917 1.036178 1.629939 5.350199 5.252233 0.000000 3.494861 3.758282 3.131532 3.000004 4.866245 1.596935 5.682857 5.457858 3.276662 2.063225 6.337146 6.883219 1.039023 1.668202 5.852022 0.000000 3.685409 2.788421 4.053948 3.620867 4.986321 2.862554 5.414308 4.276008 0.966888 4.846907 5.840532 6.674577 2.526968 1.491874 5.272912 2.992755 0.000000 2.899758 1.844956 3.394067 3.105343 4.130703 2.901425 4.594968 3.944683 1.546802 4.856740 5.083755 5.946507 2.834558 1.936628 4.632401 3.171419 0.974834 0.000000 3.634675 3.717237 4.952255 2.829824 3.771716 3.700064 2.919464 0.967025 5.522016 6.752273 2.533394 3.010972 4.513187 4.436479 1.503473 5.221402 4.579235 4.184309 0.000000 2.908062 3.094821 4.135341 1.942498 3.335704 2.753666 2.857405 1.544147 4.822354 5.786285 2.827944 3.364977 3.592498 3.575622 1.936465 4.260435 3.887149 3.504576 0.972045 0.000000 3.748508 4.187132 2.814432 3.682688 5.013084 2.892253 6.118366 6.606968 3.997573 0.966939 6.938741 7.444696 2.529659 2.957830 6.650088 1.496873 3.969439 3.964203 6.293586 5.324948 0.000000 2.975212 3.554659 1.883896 3.163889 4.157629 2.921738 5.354947 6.270701 4.084462 1.547712 6.239841 6.740348 2.835731 3.149667 6.065002 1.938713 3.982314 3.737989 5.908715 4.963650 0.974055 0.000000 2.024614 2.642940 2.610462 3.186341 0.966007 4.938079 2.010358 5.005722 5.848590 5.884017 3.011902 3.499602 5.570438 5.441969 3.586427 5.445866 5.398116 4.478884 4.581844 4.198699 5.409298 4.492504 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:.3168,-.9367,.2688;.1827,-.1474,1.4469;-.7774,-1.8362,.2123;.259,-.0628,-.8626;1.5848,-1.6321,.2205;-1.2922,1.0172,-1.2315;2.7669,-.8119,.0585;2.2089,2.601,-.1332;-2.4311,1.7361,2.0653;-3.5613,-1.3953,-1.5593;3.5545,-.1266,-.0784;4.1243,-.4463,-.7965;-2.1916,1.2632,-.9351;-2.0643,1.5755,.0502;3.1057,.7566,-.3818;-2.7103,.3637,-.897;-1.6995,1.91,1.4576;-1.0304,1.2278,1.6504;2.2711,1.9266,-.8235;1.3913,1.5156,-.8664;-3.2993,-1.0005,-.7164;-2.5216,-1.5054,-.4181;1.6914,-2.2591,.9476; 1.1430771 0.5889159 0.4932315 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.98D-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 -784.018468938525 -784.018468938520 0.000000000005 -784.018468939 2 7.814128682571e+02 -3.238703004251e+03 9.761144096426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT186.100S Wed Jun 28 23:09:33 2023 -24.66253 -24.65484 -24.65411 -19.19671 -19.19624 -19.15419 -19.15322 -19.15281 -19.13901 -6.87033 -1.21184 -1.17076 -1.16528 -1.10015 -1.09794 -1.04201 -1.04117 -1.03702 -1.02475 -0.59850 -0.59615 -0.58514 -0.58424 -0.57927 -0.56004 -0.55766 -0.55604 -0.53918 -0.51175 -0.50941 -0.45545 -0.45200 -0.44148 -0.43224 -0.42584 -0.42027 -0.41252 -0.40882 -0.40302 -0.39976 -0.38394 -0.37485 -0.35308 -0.35188 -0.34974 -0.34011 -0.01110 0.01279 0.01842 0.02806 0.06395 0.06562 0.08008 0.09419 0.09895 0.11782 0.12383 0.13226 0.13579 0.14201 0.14258 0.15297 0.15902 0.16207 0.17183 0.17384 0.17802 0.18302 0.18963 0.19764 0.20309 0.21035 0.21519 0.21861 0.22622 0.23348 0.24227 0.25054 0.25765 0.26626 0.27171 0.27704 0.28222 0.28445 0.29184 0.30067 0.30510 0.31308 0.32873 0.33710 0.34232 0.35157 0.36902 0.38278 0.40267 0.41319 0.43252 0.44444 0.46411 0.47340 0.47721 0.48745 0.49411 0.50100 0.50684 0.50970 0.51308 0.53111 0.54134 0.54266 0.55281 0.57010 0.58984 0.60274 0.61721 0.63298 0.66445 0.67333 0.67878 0.77470 0.90165 0.90252 0.91903 0.93810 0.94980 0.95305 0.95838 0.97896 0.99137 0.99326 1.01239 1.02076 1.03163 1.04807 1.06891 1.07686 1.08781 1.09744 1.10493 1.16491 1.17198 1.19478 1.20376 1.23194 1.25173 1.25447 1.26639 1.28534 1.32125 1.32505 1.34018 1.35947 1.36914 1.37908 1.38625 1.40270 1.42210 1.42431 1.43034 1.44291 1.44605 1.46984 1.47641 1.48581 1.49457 1.51443 1.55872 1.57574 1.59461 1.60348 1.62414 1.62874 1.63380 1.64856 1.70154 1.71712 1.73202 1.75433 1.79979 1.81363 1.82908 1.84982 1.93134 1.94034 1.97545 1.99449 1.99950 2.00900 2.02078 2.04918 2.07659 2.12774 2.17186 2.18666 2.21898 2.22486 2.26597 2.28510 2.34680 2.36267 2.39143 2.40747 2.42654 2.56661 2.58361 2.61789 2.63112 2.65840 2.67832 2.68817 2.71572 2.74251 2.74915 2.78315 2.80920 2.87280 3.09972 3.11651 3.12057 3.12155 3.13776 3.14514 3.16171 3.19986 3.21006 3.25290 3.25512 3.27844 3.28372 3.28928 3.31143 3.31622 3.45273 3.47602 3.51109 3.64484 3.68371 3.68503 3.76743 3.79398 3.79449 3.80964 3.81267 3.82984 3.83326 3.83880 3.85163 3.85502 3.86088 3.88357 3.89239 3.90835 3.91450 3.94293 3.95795 4.08313 4.20697 4.22418 4.35981 4.64169 4.65696 4.94831 4.95757 4.96034 5.01271 5.09271 5.15542 5.25600 5.32835 5.35841 5.38169 5.52224 5.59530 5.60178 5.60825 5.63703 5.65744 5.72894 5.76834 6.29844 6.34350 6.38508 6.42573 6.47130 6.51913 6.58254 6.60786 6.63139 14.53134 49.83308 49.84385 49.87487 49.88396 49.89839 49.93555 66.81854 66.83294 66.84420 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 1.064717 -0.490667 -0.483001 -0.470080 -0.772294 0.366376 0.559348 0.334156 0.336366 0.346151 -0.599055 0.372205 -0.551227 0.507613 0.535423 0.511772 -0.645366 0.345475 -0.637148 0.343446 -0.667463 0.361693 0.331561 1.00000 2.3844 1.2695 -1.4060 3.0453 -15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303 24.3433 -11.9510 -12.3923 -2.6736 0.2481 4.7303 68.6405 -3.3046 3.2081 15.4967 -17.9849 -32.1274 -27.9213 -8.3187 9.5613 -18.5444 -1088.8674 -651.8984 -287.6618 -52.5526 -68.3318 39.9927 -5.1701 -4.5930 32.0074 -299.1244 -213.1619 -159.9969 98.1450 44.6401 -14.4682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF25 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184689 RMSD=6.189e-09 Dipole=1.0246528,0.2865301,-0.5508342 Quadrupole=13.4303448,-6.3846728,-7.0456719,-10.0001568,-2.4470617,4.5463897 PG=C01 [X(B1F3H13O6)] 0 -0.0500392491 -1.0567498361 -0.0007026933 0 0.1664648681 -0.6052070323 1.3327970739 0 -1.3941911873 -1.4945258764 -0.1064621172 0 0.1489612706 0.050726589 -0.8845070167 0 0.8828364107 -2.0948021785 -0.3825823583 0 -0.9327078177 1.6403995711 -0.7777675948 0 2.269503115 -1.7007985081 -0.5177444034 0 2.9544351508 1.6279029755 0.1508815073 0 -1.5697819084 1.8065562025 2.7221959353 0 -3.925800771 0.2917185508 -1.3244134594 0 3.2414428404 -1.3049041431 -0.6040836543 0 3.622229518 -1.5956054201 -1.4485465843 0 -1.6691045506 2.0839918594 -0.3104399513 0 -1.3883722393 2.0669137202 0.6923055039 0 3.1215636265 -0.2760936015 -0.6331188911 0 -2.4714088035 1.4306565578 -0.4054677987 0 -0.8565011321 1.8807447349 2.0736604643 0 -0.4652081653 0.9900959129 2.010926346 0 2.7367775455 1.1766661017 -0.676251028 0 1.7673054264 1.106970669 -0.688012965 0 -3.49744105 0.3420698405 -0.4589986541 0 -2.9362240257 -0.451481638 -0.3950032414 0 0.7964952548 -2.888782622 0.1608423232 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.05,-1.0568,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; 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/ CONF25 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 46 697.1692109468 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) -0.0226228212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424425 0.000000 1.417596 2.301739 0.000000 1.430809 2.312357 2.318292 0.000000 1.446942 2.382144 2.370955 2.322454 0.000000 2.942371 3.271913 3.239039 1.925737 4.171823 0.000000 2.462196 3.007922 3.692473 2.774717 1.447879 4.635232 0.000000 4.032022 3.762510 5.359696 3.380858 4.293558 3.996552 3.463589 0.000000 4.233476 3.280485 4.350779 4.364095 5.556580 3.561350 6.126896 5.206930 0.000000 4.311856 4.961036 3.329132 4.105518 5.450277 3.328118 6.557639 7.162369 4.921443 0.000000 3.355518 3.700888 4.666121 3.388187 2.497204 5.111606 1.053021 3.041990 6.625195 7.378175 0.000000 3.983990 4.545225 5.193831 3.884861 2.981569 5.627533 1.645396 3.659935 7.478421 7.781398 0.970888 0.000000 3.547051 3.647099 3.594854 2.787308 4.896930 0.978493 5.466282 4.668828 3.046919 3.055006 5.973635 6.544688 0.000000 3.468237 3.157210 3.649920 2.985757 4.861445 1.597078 5.388871 4.398391 2.054544 3.695540 5.872390 6.565320 1.041442 0.000000 3.326926 3.564513 4.706802 3.001062 2.895232 4.486757 1.664062 2.065863 6.132234 7.103917 1.036178 1.629939 5.350199 5.252233 0.000000 3.494861 3.758282 3.131532 3.000004 4.866245 1.596935 5.682857 5.457858 3.276662 2.063225 6.337146 6.883219 1.039023 1.668202 5.852022 0.000000 3.685409 2.788421 4.053948 3.620867 4.986321 2.862554 5.414308 4.276008 0.966888 4.846907 5.840532 6.674577 2.526968 1.491874 5.272912 2.992755 0.000000 2.899758 1.844956 3.394067 3.105343 4.130703 2.901425 4.594968 3.944683 1.546802 4.856740 5.083755 5.946507 2.834558 1.936628 4.632401 3.171419 0.974834 0.000000 3.634675 3.717237 4.952255 2.829824 3.771716 3.700064 2.919464 0.967025 5.522016 6.752273 2.533394 3.010972 4.513187 4.436479 1.503473 5.221402 4.579235 4.184309 0.000000 2.908062 3.094821 4.135341 1.942498 3.335704 2.753666 2.857405 1.544147 4.822354 5.786285 2.827944 3.364977 3.592498 3.575622 1.936465 4.260435 3.887149 3.504576 0.972045 0.000000 3.748508 4.187132 2.814432 3.682688 5.013084 2.892253 6.118366 6.606968 3.997573 0.966939 6.938741 7.444696 2.529659 2.957830 6.650088 1.496873 3.969439 3.964203 6.293586 5.324948 0.000000 2.975212 3.554659 1.883896 3.163889 4.157629 2.921738 5.354947 6.270701 4.084462 1.547712 6.239841 6.740348 2.835731 3.149667 6.065002 1.938713 3.982314 3.737989 5.908715 4.963650 0.974055 0.000000 2.024614 2.642940 2.610462 3.186341 0.966007 4.938079 2.010358 5.005722 5.848590 5.884017 3.011902 3.499602 5.570438 5.441969 3.586427 5.445866 5.398116 4.478884 4.581844 4.198699 5.409298 4.492504 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:.3168,-.9367,.2688;.1827,-.1474,1.4469;-.7774,-1.8362,.2123;.259,-.0628,-.8626;1.5848,-1.6321,.2205;-1.2922,1.0172,-1.2315;2.7669,-.8119,.0585;2.2089,2.601,-.1332;-2.4311,1.7361,2.0653;-3.5613,-1.3953,-1.5593;3.5545,-.1266,-.0784;4.1243,-.4463,-.7965;-2.1916,1.2632,-.9351;-2.0643,1.5755,.0502;3.1057,.7566,-.3818;-2.7103,.3637,-.897;-1.6995,1.91,1.4576;-1.0304,1.2278,1.6504;2.2711,1.9266,-.8235;1.3913,1.5156,-.8664;-3.2993,-1.0005,-.7164;-2.5216,-1.5054,-.4181;1.6914,-2.2591,.9476; 1.1430771 0.5889159 0.4932315 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.98D-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 -784.018468938524 -784.018468938515 0.000000000010 -784.018468939 2 7.814128682571e+02 -3.238703004251e+03 9.761144096426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1724.100S Wed Jun 28 23:13:38 2023 -24.66253 -24.65484 -24.65411 -19.19671 -19.19624 -19.15419 -19.15322 -19.15281 -19.13901 -6.87033 -1.21184 -1.17076 -1.16528 -1.10015 -1.09794 -1.04201 -1.04117 -1.03702 -1.02475 -0.59850 -0.59615 -0.58514 -0.58424 -0.57927 -0.56004 -0.55766 -0.55604 -0.53918 -0.51175 -0.50941 -0.45545 -0.45200 -0.44148 -0.43224 -0.42584 -0.42027 -0.41252 -0.40882 -0.40302 -0.39976 -0.38394 -0.37485 -0.35308 -0.35188 -0.34974 -0.34011 -0.01110 0.01279 0.01842 0.02806 0.06395 0.06562 0.08008 0.09419 0.09895 0.11782 0.12383 0.13226 0.13579 0.14201 0.14258 0.15297 0.15902 0.16207 0.17183 0.17384 0.17802 0.18302 0.18963 0.19764 0.20309 0.21035 0.21519 0.21861 0.22622 0.23348 0.24227 0.25054 0.25765 0.26626 0.27171 0.27704 0.28222 0.28445 0.29184 0.30067 0.30510 0.31308 0.32873 0.33710 0.34232 0.35157 0.36902 0.38278 0.40267 0.41319 0.43252 0.44444 0.46411 0.47340 0.47721 0.48745 0.49411 0.50100 0.50684 0.50970 0.51308 0.53111 0.54134 0.54266 0.55281 0.57010 0.58984 0.60274 0.61721 0.63298 0.66445 0.67333 0.67878 0.77470 0.90165 0.90252 0.91903 0.93810 0.94980 0.95305 0.95838 0.97896 0.99137 0.99326 1.01239 1.02076 1.03163 1.04807 1.06891 1.07686 1.08781 1.09744 1.10493 1.16491 1.17198 1.19478 1.20376 1.23194 1.25173 1.25447 1.26639 1.28534 1.32125 1.32505 1.34018 1.35947 1.36914 1.37908 1.38625 1.40270 1.42210 1.42431 1.43034 1.44291 1.44605 1.46984 1.47641 1.48581 1.49457 1.51443 1.55872 1.57574 1.59461 1.60348 1.62414 1.62874 1.63380 1.64856 1.70154 1.71712 1.73202 1.75433 1.79979 1.81363 1.82908 1.84982 1.93134 1.94034 1.97545 1.99449 1.99950 2.00900 2.02078 2.04918 2.07659 2.12774 2.17186 2.18666 2.21898 2.22486 2.26597 2.28510 2.34680 2.36267 2.39143 2.40747 2.42654 2.56661 2.58361 2.61789 2.63112 2.65840 2.67832 2.68817 2.71572 2.74251 2.74915 2.78315 2.80920 2.87280 3.09972 3.11651 3.12057 3.12155 3.13776 3.14514 3.16171 3.19986 3.21006 3.25290 3.25512 3.27844 3.28372 3.28928 3.31143 3.31622 3.45273 3.47602 3.51109 3.64484 3.68371 3.68503 3.76743 3.79398 3.79449 3.80964 3.81267 3.82984 3.83326 3.83880 3.85163 3.85502 3.86088 3.88357 3.89239 3.90835 3.91450 3.94293 3.95795 4.08313 4.20697 4.22418 4.35981 4.64169 4.65696 4.94831 4.95757 4.96034 5.01271 5.09271 5.15542 5.25600 5.32835 5.35841 5.38169 5.52224 5.59530 5.60178 5.60825 5.63703 5.65744 5.72894 5.76834 6.29844 6.34350 6.38508 6.42573 6.47130 6.51913 6.58254 6.60786 6.63139 14.53134 49.83308 49.84385 49.87487 49.88396 49.89839 49.93555 66.81854 66.83294 66.84420 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 1.064717 -0.490667 -0.483001 -0.470080 -0.772294 0.366376 0.559348 0.334156 0.336366 0.346151 -0.599055 0.372205 -0.551227 0.507613 0.535423 0.511772 -0.645366 0.345475 -0.637148 0.343446 -0.667463 0.361693 0.331561 1.00000 2.3844 1.2695 -1.4060 3.0453 -15.1590 -51.4533 -51.8946 -2.6736 0.2481 4.7303 24.3433 -11.9510 -12.3923 -2.6736 0.2481 4.7303 68.6405 -3.3046 3.2081 15.4967 -17.9849 -32.1274 -27.9213 -8.3187 9.5613 -18.5444 -1088.8674 -651.8984 -287.6618 -52.5526 -68.3318 39.9927 -5.1701 -4.5930 32.0074 -299.1244 -213.1619 -159.9969 98.1450 44.6401 -14.4682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF25 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184689 RMSD=6.189e-09 Dipole=1.0246528,0.2865301,-0.5508342 Quadrupole=13.4303448,-6.3846728,-7.0456719,-10.0001568,-2.4470617,4.5463897 PG=C01 [X(B1F3H13O6)] 0 -0.0500392491 -1.0567498361 -0.0007026933 0 0.1664648681 -0.6052070323 1.3327970739 0 -1.3941911873 -1.4945258764 -0.1064621172 0 0.1489612706 0.050726589 -0.8845070167 0 0.8828364107 -2.0948021785 -0.3825823583 0 -0.9327078177 1.6403995711 -0.7777675948 0 2.269503115 -1.7007985081 -0.5177444034 0 2.9544351508 1.6279029755 0.1508815073 0 -1.5697819084 1.8065562025 2.7221959353 0 -3.925800771 0.2917185508 -1.3244134594 0 3.2414428404 -1.3049041431 -0.6040836543 0 3.622229518 -1.5956054201 -1.4485465843 0 -1.6691045506 2.0839918594 -0.3104399513 0 -1.3883722393 2.0669137202 0.6923055039 0 3.1215636265 -0.2760936015 -0.6331188911 0 -2.4714088035 1.4306565578 -0.4054677987 0 -0.8565011321 1.8807447349 2.0736604643 0 -0.4652081653 0.9900959129 2.010926346 0 2.7367775455 1.1766661017 -0.676251028 0 1.7673054264 1.106970669 -0.688012965 0 -3.49744105 0.3420698405 -0.4589986541 0 -2.9362240257 -0.451481638 -0.3950032414 0 0.7964952548 -2.888782622 0.1608423232 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-.05,-1.0568,-.0007;.1665,-.6052,1.3328;-1.3942,-1.4945,-.1065;.149,.0507,-.8845;.8828,-2.0948,-.3826;-.9327,1.6404,-.7778;2.2695,-1.7008,-.5177;2.9544,1.6279,.1509;-1.5698,1.8066,2.7222;-3.9258,.2917,-1.3244;3.2414,-1.3049,-.6041;3.6222,-1.5956,-1.4485;-1.6691,2.084,-.3104;-1.3884,2.0669,.6923;3.1216,-.2761,-.6331;-2.4714,1.4307,-.4055;-.8565,1.8807,2.0737;-.4652,.9901,2.0109;2.7368,1.1767,-.6763;1.7673,1.107,-.688;-3.4974,.3421,-.459;-2.9362,-.4515,-.395;.7965,-2.8888,.1608; 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/ CONF25 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 46 697.1692109468 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) -0.0226228212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424425 0.000000 1.417596 2.301739 0.000000 1.430809 2.312357 2.318292 0.000000 1.446942 2.382144 2.370955 2.322454 0.000000 2.942371 3.271913 3.239039 1.925737 4.171823 0.000000 2.462196 3.007922 3.692473 2.774717 1.447879 4.635232 0.000000 4.032022 3.762510 5.359696 3.380858 4.293558 3.996552 3.463589 0.000000 4.233476 3.280485 4.350779 4.364095 5.556580 3.561350 6.126896 5.206930 0.000000 4.311856 4.961036 3.329132 4.105518 5.450277 3.328118 6.557639 7.162369 4.921443 0.000000 3.355518 3.700888 4.666121 3.388187 2.497204 5.111606 1.053021 3.041990 6.625195 7.378175 0.000000 3.983990 4.545225 5.193831 3.884861 2.981569 5.627533 1.645396 3.659935 7.478421 7.781398 0.970888 0.000000 3.547051 3.647099 3.594854 2.787308 4.896930 0.978493 5.466282 4.668828 3.046919 3.055006 5.973635 6.544688 0.000000 3.468237 3.157210 3.649920 2.985757 4.861445 1.597078 5.388871 4.398391 2.054544 3.695540 5.872390 6.565320 1.041442 0.000000 3.326926 3.564513 4.706802 3.001062 2.895232 4.486757 1.664062 2.065863 6.132234 7.103917 1.036178 1.629939 5.350199 5.252233 0.000000 3.494861 3.758282 3.131532 3.000004 4.866245 1.596935 5.682857 5.457858 3.276662 2.063225 6.337146 6.883219 1.039023 1.668202 5.852022 0.000000 3.685409 2.788421 4.053948 3.620867 4.986321 2.862554 5.414308 4.276008 0.966888 4.846907 5.840532 6.674577 2.526968 1.491874 5.272912 2.992755 0.000000 2.899758 1.844956 3.394067 3.105343 4.130703 2.901425 4.594968 3.944683 1.546802 4.856740 5.083755 5.946507 2.834558 1.936628 4.632401 3.171419 0.974834 0.000000 3.634675 3.717237 4.952255 2.829824 3.771716 3.700064 2.919464 0.967025 5.522016 6.752273 2.533394 3.010972 4.513187 4.436479 1.503473 5.221402 4.579235 4.184309 0.000000 2.908062 3.094821 4.135341 1.942498 3.335704 2.753666 2.857405 1.544147 4.822354 5.786285 2.827944 3.364977 3.592498 3.575622 1.936465 4.260435 3.887149 3.504576 0.972045 0.000000 3.748508 4.187132 2.814432 3.682688 5.013084 2.892253 6.118366 6.606968 3.997573 0.966939 6.938741 7.444696 2.529659 2.957830 6.650088 1.496873 3.969439 3.964203 6.293586 5.324948 0.000000 2.975212 3.554659 1.883896 3.163889 4.157629 2.921738 5.354947 6.270701 4.084462 1.547712 6.239841 6.740348 2.835731 3.149667 6.065002 1.938713 3.982314 3.737989 5.908715 4.963650 0.974055 0.000000 2.024614 2.642940 2.610462 3.186341 0.966007 4.938079 2.010358 5.005722 5.848590 5.884017 3.011902 3.499602 5.570438 5.441969 3.586427 5.445866 5.398116 4.478884 4.581844 4.198699 5.409298 4.492504 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:.3168,-.9367,.2688;.1827,-.1474,1.4469;-.7774,-1.8362,.2123;.259,-.0628,-.8626;1.5848,-1.6321,.2205;-1.2922,1.0172,-1.2315;2.7669,-.8119,.0585;2.2089,2.601,-.1332;-2.4311,1.7361,2.0653;-3.5613,-1.3953,-1.5593;3.5545,-.1266,-.0784;4.1243,-.4463,-.7965;-2.1916,1.2632,-.9351;-2.0643,1.5755,.0502;3.1057,.7566,-.3818;-2.7103,.3637,-.897;-1.6995,1.91,1.4576;-1.0304,1.2278,1.6504;2.2711,1.9266,-.8235;1.3913,1.5156,-.8664;-3.2993,-1.0005,-.7164;-2.5216,-1.5054,-.4181;1.6914,-2.2591,.9476; 1.1430771 0.5889159 0.4932315 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= 5.67D-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 -784.023335910871 -784.056802671105 -0.033466760233 -784.056949030602 -0.000146359497 -784.057095354570 -0.000146323968 -784.057102791404 -0.000007436834 -784.057103575227 -0.000000783823 -784.057103594683 -0.000000019456 -784.057103602178 -0.000000007495 -784.057103602242 -0.000000000064 -784.057103602 9 7.812967689206e+02 -3.238946753557e+03 9.764356236207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2452S Wed Jun 28 23:18:55 2023 -24.66057 -24.65303 -24.65221 -19.19617 -19.19569 -19.15395 -19.15293 -19.15248 -19.13731 -6.86019 -1.20813 -1.16784 -1.16233 -1.09897 -1.09681 -1.04080 -1.03997 -1.03577 -1.02220 -0.59579 -0.59466 -0.58397 -0.58299 -0.57760 -0.55859 -0.55621 -0.55445 -0.53628 -0.50887 -0.50644 -0.45464 -0.45158 -0.44045 -0.43167 -0.42471 -0.42010 -0.41210 -0.40877 -0.40224 -0.39906 -0.38317 -0.37378 -0.35328 -0.35206 -0.34983 -0.33961 -0.01180 0.01248 0.01760 0.02713 0.06198 0.06409 0.07831 0.09179 0.09581 0.11590 0.12145 0.13031 0.13300 0.13780 0.14012 0.14939 0.15609 0.16009 0.16828 0.17006 0.17509 0.18079 0.18546 0.18961 0.19770 0.20484 0.20967 0.21296 0.22238 0.22933 0.23504 0.24085 0.24927 0.25455 0.26668 0.27268 0.27453 0.27760 0.28608 0.28874 0.29574 0.30361 0.31208 0.32329 0.33562 0.34279 0.35889 0.36696 0.38014 0.38778 0.39853 0.40459 0.42630 0.42912 0.45096 0.46723 0.46909 0.47287 0.47832 0.48521 0.48657 0.49942 0.51404 0.51825 0.52346 0.52581 0.53683 0.54201 0.54949 0.55839 0.58042 0.58696 0.60735 0.61621 0.62722 0.63706 0.64145 0.64496 0.66532 0.67308 0.68359 0.70121 0.70742 0.71852 0.73062 0.74299 0.77221 0.78645 0.80695 0.80838 0.81464 0.81982 0.82387 0.83702 0.84142 0.84870 0.87500 0.88974 0.89692 0.90563 0.91523 0.92163 0.92915 0.94429 0.95044 0.96910 0.97150 0.98344 1.00003 1.00998 1.02158 1.02854 1.03651 1.03944 1.04685 1.06065 1.06857 1.08274 1.08869 1.10594 1.11649 1.11751 1.13216 1.14004 1.14942 1.15251 1.16391 1.17445 1.19168 1.20748 1.21844 1.22697 1.23238 1.24006 1.24925 1.25770 1.27266 1.28186 1.29038 1.30159 1.30559 1.31571 1.33149 1.33489 1.35132 1.36594 1.37381 1.38819 1.39675 1.40415 1.41377 1.42317 1.43897 1.44477 1.46980 1.48238 1.48391 1.49755 1.50695 1.51837 1.53030 1.54172 1.55076 1.57758 1.58206 1.58528 1.60959 1.62029 1.62926 1.63327 1.64818 1.65459 1.67135 1.68683 1.70320 1.71360 1.73284 1.73503 1.75115 1.77353 1.78662 1.80121 1.81861 1.83704 1.87062 1.89985 1.91302 1.92250 1.95010 1.98308 2.01004 2.04424 2.06714 2.13100 2.15337 2.19627 2.23593 2.26282 2.26717 2.28658 2.28874 2.31847 2.33586 2.36514 2.48859 2.55790 2.58668 2.65881 2.68128 2.70560 2.72572 2.74395 2.75472 2.76351 2.76663 2.79143 2.80654 2.82382 2.85769 2.89223 2.92995 2.93126 2.98850 3.01859 3.03833 3.11141 3.13745 3.14354 3.16297 3.17496 3.20268 3.23696 3.26619 3.27456 3.29773 3.31401 3.32543 3.35033 3.35510 3.36634 3.36850 3.38666 3.41058 3.42084 3.42864 3.44273 3.46391 3.47567 3.49218 3.50615 3.51833 3.53070 3.55019 3.56267 3.61096 3.69639 3.69993 3.72803 3.74346 3.78714 3.84929 3.87747 3.89845 3.99974 4.01528 4.02105 4.05031 4.06643 4.09196 4.10720 4.12291 4.12667 4.14338 4.14800 4.16359 4.23231 4.25817 4.27416 4.29296 4.31115 4.32513 4.35809 4.36631 4.53125 4.55895 4.58802 4.60945 4.62853 4.65431 4.66676 4.68633 4.70032 4.72627 4.73203 4.75409 4.75662 4.77524 4.80239 4.81534 4.83510 4.84522 4.87551 4.89257 4.90866 4.93177 4.94629 4.95443 4.97606 4.99844 5.02280 5.02889 5.04515 5.05832 5.08402 5.09195 5.09354 5.10071 5.12723 5.13507 5.14909 5.16350 5.17672 5.19801 5.21022 5.21687 5.24043 5.26139 5.27071 5.28084 5.29018 5.29906 5.31347 5.35347 5.35783 5.39291 5.40094 5.40555 5.42051 5.43995 5.45180 5.47181 5.47594 5.52877 5.55806 5.57284 5.58190 5.59995 5.60925 5.62766 5.63452 5.64442 5.68327 5.71916 5.73486 5.73752 5.74123 5.77987 5.83283 5.83760 5.90846 5.92736 5.94780 6.16185 6.41257 6.46277 6.48650 6.52998 6.57074 6.58797 6.64131 6.64300 6.64768 6.66240 6.67639 6.69072 6.69500 6.71061 6.72550 6.73131 6.77314 6.78200 6.80195 6.85515 6.86482 6.91897 6.94888 6.97192 6.97886 6.99256 7.00906 7.02312 7.05466 7.07740 7.08377 7.11321 7.13607 7.15115 7.20672 7.32021 7.35606 7.37382 7.44904 7.45781 7.66575 8.03903 8.06816 14.35546 14.36101 14.37141 14.38419 14.38686 14.38964 14.39310 14.39617 14.39953 14.40595 14.42067 14.43808 14.44444 14.44697 14.45186 14.45972 14.47017 14.53803 14.65407 14.65985 14.66507 14.66714 14.81154 14.81674 14.90755 14.94163 14.96898 15.04525 15.04575 15.05035 16.01617 19.34202 19.34488 19.35194 19.37402 19.38518 19.39167 19.41682 19.43093 19.50312 19.51812 19.56554 19.57366 19.58819 19.62400 19.62600 49.95420 49.96007 50.00664 50.03267 50.04602 50.16102 66.98102 67.05661 67.06783 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 1.356252 -0.525290 -0.501942 -0.462527 -1.053526 0.356162 0.702514 0.299831 0.298517 0.307949 -0.714012 0.321549 -0.659678 0.628929 0.664893 0.629866 -0.719901 0.405531 -0.708291 0.393471 -0.748450 0.426082 0.302074 1.00000 2.3790 1.4511 -1.4590 3.1454 -14.0392 -50.7737 -51.5530 -2.7473 0.2414 4.4922 24.7494 -11.9850 -12.7644 -2.7473 0.2414 4.4922 67.5665 -1.5828 2.6685 15.0299 -16.3646 -32.1025 -27.1120 -7.7525 9.4542 -18.4247 -1064.6597 -646.2705 -287.4985 -50.3718 -66.3898 37.6767 -5.0173 -4.4229 30.4609 -296.4285 -211.3763 -158.3127 95.0332 42.7735 -14.2398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF25water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0571036 RMSD=6.875e-09 Dipole=1.047032,0.3574497,-0.5543978 Quadrupole=13.645889,-6.2751325,-7.3707565,-10.128357,-2.5783758,4.4933002 PG=C01 [X(B1F3H13O6)] 0 -0.0500392491 -1.0567498361 -0.0007026933 0 0.1664648681 -0.6052070323 1.3327970739 0 -1.3941911873 -1.4945258764 -0.1064621172 0 0.1489612706 0.050726589 -0.8845070167 0 0.8828364107 -2.0948021785 -0.3825823583 0 -0.9327078177 1.6403995711 -0.7777675948 0 2.269503115 -1.7007985081 -0.5177444034 0 2.9544351508 1.6279029755 0.1508815073 0 -1.5697819084 1.8065562025 2.7221959353 0 -3.925800771 0.2917185508 -1.3244134594 0 3.2414428404 -1.3049041431 -0.6040836543 0 3.622229518 -1.5956054201 -1.4485465843 0 -1.6691045506 2.0839918594 -0.3104399513 0 -1.3883722393 2.0669137202 0.6923055039 0 3.1215636265 -0.2760936015 -0.6331188911 0 -2.4714088035 1.4306565578 -0.4054677987 0 -0.8565011321 1.8807447349 2.0736604643 0 -0.4652081653 0.9900959129 2.010926346 0 2.7367775455 1.1766661017 -0.676251028 0 1.7673054264 1.106970669 -0.688012965 0 -3.49744105 0.3420698405 -0.4589986541 0 -2.9362240257 -0.451481638 -0.3950032414 0 0.7964952548 -2.888782622 0.1608423232