Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF42 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.626,1.4946,1.3888;1.3759,.7308,1.4187;.8165,2.0988,.5853;2.4279,-.5708,.5039;.809,.8014,-2.3147;-.0914,.5211,-2.0895;-1.6087,.2637,1.0217;-.2592,1.0286,1.2209;.8245,.8778,-3.2749;-2.3164,.9094,1.1271;2.309,-.3022,1.451;1.8089,-1.0512,1.8514;.6724,-2.3015,2.3385;.1154,-2.2239,1.5524;.1546,-1.8771,3.0305;1.1214,2.9338,-.662;1.0413,2.2523,-1.3653;.3759,3.5272,-.8043;2.4497,-1.0841,-1.116;1.9078,-1.8786,-1.0715;1.888,-.4363,-1.5857;-1.8478,-.6401,-.0861;-.8546,-1.6388,-.053;-3.1105,-1.2324,-.0068;-1.7586,.0188,-1.3417; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071839/Gau-35704.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071839/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF42 #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 7H2O-BF3/ CONF42 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 21 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0708 1.0232 1.0144 1.3924 1.5317 0.9916 1.6994 0.9696 0.9634 1.7494 1.7965 1.895 1.5639 0.9638 1.4496 0.9856 1.7584 0.9665 0.9629 0.9826 0.9634 0.9628 0.9777 1.4089 1.3969 1.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 A30 A31 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 21 17 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 108.2238 106.7432 107.6902 105.6263 103.7138 105.3289 118.2264 116.7074 105.7493 106.9811 122.9996 112.3388 105.0164 103.4866 104.0633 95.167 103.4883 103.8371 100.8666 107.5741 104.9707 101.4225 104.5034 104.2186 107.9194 111.7205 112.0796 109.5921 107.7727 107.6714 121.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 11 5 1 11 5 5 1 1 11 5 1 11 5 5 2 3 4 6 8 12 17 21 2 3 4 6 8 12 17 21 11 16 19 25 7 13 16 19 11 16 19 25 7 13 16 19 5 6 3 1 5 7 2 1 5 6 3 1 5 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4133 178.2769 170.2803 181.8289 169.936 167.6756 175.2539 182.3705 181.9531 186.4656 181.4387 177.8399 174.8834 184.1259 179.4419 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 17 17 9 17 21 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 25 25 25 13 13 13 13 19 19 19 19 22 22 22 22 22 22 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 20 4 20 4 20 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 6 6 6 171.3557 -55.4182 -72.341 60.8852 -40.5659 -149.0185 74.7207 -33.7319 60.4121 169.8532 -53.6713 55.7698 56.56 -52.8067 173.5215 64.1548 -52.2102 -161.5769 -78.0552 27.054 164.717 -90.1738 30.6543 135.7634 155.3144 -78.9738 29.5238 61.7469 -42.8092 -45.3965 -149.9526 -101.903 5.3974 4.9868 112.2871 57.2091 177.7511 -61.3042 -172.7494 -52.2075 68.7373 74.7692 -43.831 -161.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 807.4267768971 25 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= 326 RedAO= T EigKep= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 43 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00200 0.00345 0.00351 0.00424 0.00531 0.00756 0.00827 0.00926 0.01198 0.01593 0.01622 0.02069 0.02270 0.02491 0.02585 0.03013 0.03228 0.03286 0.03667 0.03787 0.04255 0.04687 0.04824 0.05356 0.05752 0.05966 0.06145 0.06495 0.06600 0.06939 0.07126 0.07447 0.07520 0.07616 0.08298 0.08486 0.09071 0.09496 0.09988 0.10259 0.11011 0.11778 0.12064 0.14728 0.15357 0.16441 0.17323 0.17902 0.22298 0.29511 0.34068 0.36625 0.39623 0.41466 0.42839 0.44665 0.47692 0.49514 0.50333 0.50864 0.52416 0.54391 0.54748 0.54796 0.54911 0.55110 0.55138 1.89234 -9.25542930e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.97103 1.92633 1.92809 2.80484 2.95110 1.86702 3.31668 1.84313 1.82492 3.31964 3.39857 3.39128 2.93048 1.82349 2.73180 1.85847 3.41290 1.83831 1.82447 1.86184 1.82538 1.82449 1.85443 2.69006 2.66527 2.71635 1.88036 1.87117 1.88785 1.85121 1.80803 1.90823 2.07538 2.04259 1.76242 1.94404 2.08185 1.95871 1.81611 1.80763 1.82470 1.63973 1.92630 1.83161 1.77987 1.94248 1.84416 1.85338 1.85090 1.82934 1.88532 1.95957 1.95331 1.91111 1.87426 1.87829 2.09164 3.12348 3.09502 3.08493 2.96621 3.15328 2.96725 2.91875 3.07096 3.17914 3.20695 3.18679 3.10612 3.09712 3.03211 3.17255 3.18325 2.95876 -0.98417 -1.30323 1.03704 -0.63562 -2.53280 1.38371 -0.51347 1.12208 3.07980 -0.87433 1.08340 0.91332 -1.08424 2.97770 0.98014 -1.03607 -3.03364 -1.16054 0.79463 2.99886 -1.32916 0.72696 2.68213 2.65290 -1.44086 0.37845 0.88177 -0.96852 -0.97074 -2.82102 -2.03686 -0.10726 -0.16215 1.76744 0.92798 3.03695 -1.13166 -3.03564 -0.92667 1.18790 1.48751 -0.57872 -2.63476 0.00001 0.00002 -0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 -0.00000 -0.00004 0.00010 -0.00003 0.00011 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00004 0.00005 -0.00010 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00007 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00014 -0.00002 -0.00010 0.00033 -0.00003 -0.00004 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00009 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00009 0.00004 0.00001 0.00005 -0.00007 0.00000 0.00000 -0.00010 -0.00004 0.00003 -0.00002 0.00004 -0.00006 -0.00002 -0.00006 -0.00001 0.00005 -0.00005 -0.00008 -0.00001 -0.00005 -0.00008 -0.00008 -0.00006 -0.00005 -0.00013 -0.00011 -0.00015 -0.00014 0.00012 0.00012 0.00006 0.00005 0.00021 0.00020 -0.00027 -0.00031 -0.00008 -0.00012 -0.00025 -0.00029 -0.00012 -0.00021 0.00008 0.00002 0.00002 -0.00001 -0.00000 0.00024 0.00020 0.00020 0.00016 0.00021 0.00020 0.00021 0.00015 0.00013 0.00015 0.00004 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00006 -0.00007 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00014 -0.00002 -0.00010 0.00033 -0.00003 -0.00004 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00009 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00009 0.00004 0.00001 0.00005 -0.00007 0.00000 0.00000 -0.00010 -0.00004 0.00003 -0.00002 0.00004 -0.00006 -0.00002 -0.00006 -0.00001 0.00005 -0.00005 -0.00008 -0.00001 -0.00005 -0.00008 -0.00008 -0.00006 -0.00005 -0.00013 -0.00011 -0.00015 -0.00014 0.00012 0.00012 0.00006 0.00005 0.00021 0.00020 -0.00027 -0.00031 -0.00008 -0.00012 -0.00025 -0.00029 -0.00012 -0.00021 0.00008 0.00002 0.00002 -0.00001 -0.00000 0.00024 0.00020 0.00020 0.00016 0.00021 0.00020 0.00021 0.00015 0.00013 0.00015 0.00004 0.00004 0.00005 1.97102 1.92632 1.92811 2.80489 2.95112 1.86702 3.31670 1.84313 1.82492 3.31962 3.39856 3.39134 2.93042 1.82349 2.73180 1.85847 3.41291 1.83831 1.82447 1.86185 1.82538 1.82449 1.85443 2.69007 2.66527 2.71632 1.88039 1.87117 1.88785 1.85120 1.80796 1.90810 2.07535 2.04249 1.76275 1.94401 2.08181 1.95873 1.81615 1.80758 1.82469 1.63972 1.92633 1.83161 1.77988 1.94249 1.84416 1.85338 1.85081 1.82935 1.88531 1.95957 1.95332 1.91111 1.87425 1.87830 2.09172 3.12352 3.09502 3.08498 2.96614 3.15328 2.96725 2.91865 3.07092 3.17917 3.20692 3.18683 3.10606 3.09711 3.03205 3.17254 3.18329 2.95871 -0.98425 -1.30324 1.03699 -0.63570 -2.53287 1.38366 -0.51351 1.12195 3.07969 -0.87448 1.08326 0.91345 -1.08412 2.97775 0.98019 -1.03587 -3.03343 -1.16081 0.79432 2.99878 -1.32928 0.72671 2.68184 2.65278 -1.44107 0.37853 0.88178 -0.96850 -0.97075 -2.82103 -2.03662 -0.10706 -0.16196 1.76760 0.92819 3.03715 -1.13145 -3.03549 -0.92653 1.18806 1.48755 -0.57868 -2.63471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000032 0.000580 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.158852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 21 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.043 1.0194 1.0203 1.4843 1.5617 0.988 1.7551 0.9753 0.9657 1.7567 1.7984 1.7946 1.5507 0.965 1.4456 0.9835 1.806 0.9728 0.9655 0.9852 0.966 0.9655 0.9813 1.4235 1.4104 1.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 21 17 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 107.7369 107.2099 108.1657 106.0664 103.5925 109.3338 118.9104 117.0321 100.9793 111.3852 119.2814 112.2258 104.0554 103.5694 104.5474 93.9497 110.369 104.9437 101.979 111.2958 105.6624 106.191 106.0486 104.8134 108.021 112.2751 111.9166 109.4986 107.387 107.6184 119.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 11 5 5 1 1 11 5 1 11 5 2 3 4 6 8 12 17 21 2 3 4 6 8 12 17 11 16 19 25 7 13 16 19 11 16 19 25 7 13 16 5 6 3 1 5 7 2 1 5 6 3 1 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3314 176.7534 169.9513 180.6695 170.0107 167.2321 175.9531 182.1514 183.7444 182.5894 177.9675 177.4519 173.7274 181.7736 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 17 17 9 17 21 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 25 25 25 13 13 13 13 19 19 19 19 22 22 22 22 22 22 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 20 4 20 4 20 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 6 6 169.5242 -56.3885 -74.6694 59.4179 -36.4183 -145.1186 79.2808 -29.4196 64.2904 176.4598 -50.0952 62.0742 52.3295 -62.1223 170.6095 56.1577 -59.3627 -173.8145 -66.4942 45.5289 171.8218 -76.155 41.6517 153.6749 152.0001 -82.5549 21.6837 50.5216 -55.492 -55.6191 -161.6327 -116.7033 -6.1457 -9.2907 101.2668 53.1695 174.0046 -64.8394 -173.9292 -53.0941 68.0619 85.228 -33.1584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0256502400 PCM SMD-Coulomb. 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0.7007758 0.5760663 0.4615424 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.48614299e+00 -2.05575555e+00 -8.30202536e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000374541 0.001324668 0.000062923 -0.001574527 0.002034256 -0.000119691 -0.000164396 -0.001401104 0.002193862 0.000330259 0.000143640 0.000328323 0.002127357 0.000374787 0.001069911 -0.004474912 -0.001559772 0.001637818 0.000688228 0.001653165 0.001782026 -0.000205188 -0.000837833 -0.000031775 0.000476501 0.000276079 -0.002683904 -0.001453776 -0.000068123 -0.000406776 0.002925979 -0.001282513 0.000700675 0.000261044 -0.000420434 0.000442544 0.002779473 -0.001356153 0.000972481 -0.003367542 0.000541593 -0.004684027 -0.001644357 0.000808749 0.003220631 0.001940927 0.001151177 0.000181203 -0.000059724 -0.001779354 -0.001724523 -0.001708483 0.002716713 -0.000419544 0.002944499 -0.000013949 0.000142965 -0.001215665 -0.003367321 -0.000062801 -0.001629845 0.002580221 -0.001813262 0.002290736 0.004268568 0.005259397 0.007608314 -0.006560437 0.001178424 -0.009716944 -0.004549336 0.000828982 0.002467499 0.005322712 -0.008055866 0.009716944 0.002724734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075474214264 -860.075650371469 -0.000176157204 -860.075651110394 -0.000000738925 -860.075652001169 -0.000000890775 -860.075652032153 -0.000000030984 -860.075652032992 -0.000000000839 -860.075652033418 -0.000000000426 -860.075652033 7 8.572812057963e+02 -3.653011784144e+03 1.128941791622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT17748.600S Tue Apr 25 04:44:47 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.752933 0.530865 0.511034 0.425210 -0.649632 0.314182 -0.835772 0.509747 0.351264 0.329863 -0.815682 0.421846 -0.602835 0.310386 0.295358 -0.718766 0.414890 0.324786 -0.679249 0.301838 0.392889 1.000428 -0.470825 -0.446584 -0.462306 -0.00000 -24.64706 -24.64506 -24.63843 -19.17032 -19.14165 -19.13635 -19.13137 -19.12622 -19.12540 -19.12527 -6.85568 -1.19808 -1.15639 -1.15154 -1.07501 -1.03423 -1.02538 -1.01954 -1.01428 -1.01052 -1.00333 -0.57969 -0.57375 -0.56604 -0.55412 -0.54343 -0.54249 -0.53390 -0.53210 -0.52270 -0.50131 -0.49411 -0.44198 -0.43186 -0.42605 -0.41847 -0.41407 -0.41283 -0.40570 -0.40243 -0.39214 -0.38599 -0.38380 -0.37046 -0.36280 -0.33982 -0.33532 -0.33272 -0.32709 -0.32541 -0.32286 -0.00640 0.01977 0.02302 0.02999 0.06578 0.06984 0.07819 0.08343 0.09478 0.11971 0.12545 0.13221 0.13546 0.13827 0.14297 0.14763 0.15476 0.16463 0.16702 0.17385 0.18152 0.19551 0.19760 0.20416 0.20746 0.21329 0.21493 0.22432 0.22818 0.23824 0.24395 0.24837 0.25238 0.25943 0.27083 0.27648 0.27816 0.28181 0.28617 0.28886 0.29390 0.29899 0.30304 0.30726 0.31504 0.31666 0.33071 0.33861 0.34533 0.35723 0.37755 0.38815 0.39610 0.40095 0.41809 0.43372 0.44801 0.46164 0.46915 0.47809 0.50702 0.51613 0.52712 0.53552 0.53896 0.54934 0.55740 0.56532 0.57344 0.59020 0.60298 0.60548 0.62330 0.63400 0.63835 0.64352 0.67622 0.68644 0.70611 0.77308 0.92809 0.94689 0.95539 0.96855 0.97676 0.98995 1.00064 1.00901 1.01802 1.02285 1.02558 1.03491 1.04617 1.07271 1.07883 1.08511 1.08735 1.09870 1.10690 1.11911 1.13215 1.14283 1.18156 1.19796 1.23199 1.24471 1.27534 1.28302 1.28883 1.29408 1.30795 1.32086 1.33392 1.34408 1.35347 1.35497 1.36461 1.36988 1.39006 1.39736 1.41182 1.41750 1.42575 1.43133 1.44919 1.45577 1.47360 1.48010 1.49312 1.51057 1.53995 1.55422 1.56940 1.59309 1.60363 1.61081 1.61434 1.64696 1.66124 1.66534 1.68216 1.70531 1.72719 1.74835 1.75830 1.79547 1.80515 1.85982 1.88457 1.95403 2.00149 2.00849 2.01976 2.03656 2.05229 2.06333 2.09778 2.14412 2.20209 2.25279 2.27053 2.28246 2.29261 2.30579 2.35328 2.37361 2.39869 2.40381 2.47243 2.47510 2.58080 2.59464 2.61812 2.64196 2.65453 2.69544 2.70797 2.71518 2.74790 2.76826 2.78847 2.82228 2.86388 2.91689 3.07812 3.09059 3.09764 3.10834 3.11487 3.12586 3.13972 3.14317 3.15933 3.17309 3.18329 3.20415 3.21671 3.27288 3.29303 3.30041 3.31112 3.31646 3.33353 3.34252 3.50374 3.52921 3.67824 3.70379 3.70815 3.71560 3.73791 3.78239 3.80128 3.81185 3.82990 3.83843 3.84777 3.85650 3.86978 3.88564 3.90136 3.90799 3.91602 3.92494 3.93167 3.94177 3.95024 3.96611 4.09381 4.21427 4.23809 4.36324 4.64137 4.66348 4.96406 5.00063 5.00788 5.02058 5.03788 5.04947 5.15130 5.30096 5.37037 5.37828 5.40037 5.42436 5.46935 5.55536 5.63504 5.63996 5.65370 5.68546 5.71220 5.75076 5.77067 6.30999 6.34156 6.35032 6.40800 6.41622 6.45003 6.50380 6.63366 6.64413 14.54676 49.86531 49.88155 49.91072 49.91959 49.93072 49.93820 49.97059 66.83270 66.84716 66.85891 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709723 0.511272 0.508871 0.416410 -0.666345 0.316944 -0.804239 0.513391 0.351731 0.334659 -0.796988 0.408115 -0.639296 0.311800 0.305568 -0.734292 0.420196 0.330444 -0.695393 0.300641 0.396127 0.959791 -0.449531 -0.441482 -0.448671 -0.00000 1.23306816e+00 -2.03396784e+00 -9.51779970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1341 -5.1698 -2.4192 6.5117 -90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396 -19.8183 6.4433 13.3750 -19.7380 9.9063 -0.2396 -0.2529 -64.2591 14.8756 13.4048 -14.9302 -18.5133 -4.2067 -26.2041 -15.5332 -1.3741 -1647.3749 -1100.8086 -547.7060 -108.9596 28.9454 -137.4805 -49.6194 26.9571 21.6110 -389.7814 -329.2530 -200.3679 -16.0972 53.3624 -43.3202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.075652 7.272E-9 5.362E-5 -19.0611637,5.3757869,13.6853768,-8.9709623,-7.6660295,-3.1760426 C01 [X(B1F3H14O7)] -0.1825607 2.3612334 -0.9770443 -0.000116590 -0.000070313 0.000026207 -0.000001786 -0.000030104 -0.000014755 -0.000020048 0.000036472 -0.000026041 0.000023715 -0.000035435 0.000032432 0.000071471 -0.000032637 -0.000091548 -0.000057987 -0.000005069 0.000040192 -0.000132322 0.000041760 0.000021735 0.000177209 0.000099997 0.000030767 -0.000037614 -0.000002158 -0.000016073 0.000035438 0.000005897 -0.000006279 -0.000019400 0.000015703 0.000006107 -0.000003259 0.000000298 0.000025088 0.000003469 0.000008424 -0.000021421 -0.000026323 -0.000020783 -0.000007748 -0.000011113 0.000018487 0.000026032 0.000060329 -0.000036463 0.000019743 0.000050725 -0.000019663 0.000029325 -0.000032182 0.000014163 0.000009091 -0.000014133 0.000051399 0.000008418 0.000005910 -0.000024127 0.000037253 0.000014198 0.000046468 0.000020646 0.000007792 -0.000236999 -0.000024210 -0.000023836 0.000063434 -0.000010775 0.000041610 0.000048366 0.000001573 0.000004725 0.000062885 -0.000115758 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2581;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF42 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2582;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; Optimization 7H2O-BF3/ CONF42 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 21 25 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.043 1.0194 1.0203 1.4843 1.5617 0.988 1.7551 0.9753 0.9657 1.7567 1.7984 1.7946 1.5507 0.965 1.4456 0.9835 1.806 0.9728 0.9655 0.9852 0.966 0.9655 0.9813 1.4235 1.4104 1.4374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 A30 A31 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 21 17 21 21 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 107.7369 107.2099 108.1657 106.0664 103.5925 109.3338 118.9104 117.0321 100.9793 111.3852 119.2814 112.2258 104.0554 103.5694 104.5474 93.9497 110.369 104.9437 101.979 111.2958 105.6624 106.191 106.0486 104.8134 108.021 112.2751 111.9166 109.4986 107.387 107.6184 119.8419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 11 5 1 11 5 5 1 1 11 5 1 11 5 5 2 3 4 6 8 12 17 21 2 3 4 6 8 12 17 21 11 16 19 25 7 13 16 19 11 16 19 25 7 13 16 19 5 6 3 1 5 7 2 1 5 6 3 1 5 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3314 176.7534 169.9513 180.6695 170.0107 167.2321 175.9531 182.1514 183.7444 182.5894 177.9675 177.4519 173.7274 181.7736 182.3866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 17 17 9 17 21 2 2 4 4 2 2 12 12 8 8 8 10 10 10 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 25 25 25 13 13 13 13 19 19 19 19 22 22 22 22 22 22 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 4 20 4 20 4 20 22 22 22 14 15 14 15 20 21 20 21 23 24 25 23 24 25 6 6 6 169.5242 -56.3885 -74.6694 59.4179 -36.4183 -145.1186 79.2808 -29.4196 64.2904 176.4598 -50.0952 62.0742 52.3295 -62.1223 170.6095 56.1577 -59.3627 -173.8145 -66.4942 45.5289 171.8218 -76.155 41.6517 153.6749 152.0001 -82.5549 21.6837 50.5216 -55.492 -55.6191 -161.6327 -116.7033 -6.1457 -9.2907 101.2668 53.1695 174.0046 -64.8394 -173.9292 -53.0941 68.0619 85.228 -33.1584 -150.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00130 0.00154 0.00182 0.00220 0.00234 0.00307 0.00443 0.00479 0.00577 0.00638 0.00719 0.00793 0.00823 0.00909 0.00948 0.01119 0.01185 0.01277 0.01303 0.01365 0.01458 0.01517 0.01578 0.01724 0.01771 0.01934 0.02078 0.02197 0.02523 0.02640 0.02824 0.03005 0.03241 0.03578 0.04405 0.04636 0.05069 0.05677 0.05773 0.06157 0.06420 0.06789 0.07625 0.07882 0.08103 0.10464 0.11717 0.13479 0.17139 0.22753 0.24922 0.27304 0.31204 0.34834 0.35239 0.37944 0.42052 0.44566 0.45036 0.46236 0.48255 0.48431 0.52461 0.52517 0.52607 0.52613 0.52642 0.54816 Angle between quadratic step and forces= 67.83 degrees. 1 2 3 0.00928468 0.00006144 0.00000000 0.00004322 0.00001264 0.00001264 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.97103 1.92633 1.92809 2.80484 2.95110 1.86702 3.31668 1.84313 1.82492 3.31964 3.39857 3.39128 2.93048 1.82349 2.73180 1.85847 3.41290 1.83831 1.82447 1.86184 1.82538 1.82449 1.85443 2.69006 2.66527 2.71635 1.88036 1.87117 1.88785 1.85121 1.80803 1.90823 2.07538 2.04259 1.76242 1.94404 2.08185 1.95871 1.81611 1.80763 1.82470 1.63973 1.92630 1.83161 1.77987 1.94248 1.84416 1.85338 1.85090 1.82934 1.88532 1.95957 1.95331 1.91111 1.87426 1.87829 2.09164 3.12348 3.09502 3.08493 2.96621 3.15328 2.96725 2.91875 3.07096 3.17914 3.20695 3.18679 3.10612 3.09712 3.03211 3.17255 3.18325 2.95876 -0.98417 -1.30323 1.03704 -0.63562 -2.53280 1.38371 -0.51347 1.12208 3.07980 -0.87433 1.08340 0.91332 -1.08424 2.97770 0.98014 -1.03607 -3.03364 -1.16054 0.79463 2.99886 -1.32916 0.72696 2.68213 2.65290 -1.44086 0.37845 0.88177 -0.96852 -0.97074 -2.82102 -2.03686 -0.10726 -0.16215 1.76744 0.92798 3.03695 -1.13166 -3.03564 -0.92667 1.18790 1.48751 -0.57872 -2.63476 0.00001 0.00002 -0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 -0.00000 -0.00004 0.00010 -0.00003 0.00011 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00004 0.00005 -0.00010 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00052 -0.00145 -0.00244 -0.00186 0.00006 -0.00143 0.00019 -0.00002 0.00058 0.00016 -0.00203 0.00539 -0.00014 0.00002 0.00011 -0.00172 -0.00003 0.00006 0.00004 0.00012 0.00003 -0.00006 -0.00044 -0.00018 0.00083 -0.00117 0.00062 -0.00121 0.00004 0.00266 0.00627 0.00340 0.00940 -0.02173 0.00145 0.00195 0.00062 -0.00324 0.00000 0.00070 0.00144 -0.00370 0.00002 0.00200 -0.00217 -0.00051 -0.00136 0.00748 -0.00014 -0.00006 0.00005 -0.00012 0.00027 0.00012 -0.00025 -0.00548 -0.00190 -0.00024 -0.00422 0.00402 -0.00139 -0.00126 0.00556 0.00468 -0.00240 0.00123 -0.00174 0.00103 0.00144 0.00309 0.00216 -0.00245 -0.00091 0.00310 -0.00283 0.00119 0.00523 0.00540 0.00331 0.00349 0.00632 0.00605 0.00700 0.00674 -0.00744 -0.00633 -0.00458 -0.00347 -0.00920 -0.00809 0.01652 0.01870 0.00557 0.00774 0.01262 0.01479 0.00514 0.01084 -0.00961 -0.00080 -0.00096 0.00240 0.00224 -0.01273 -0.01027 -0.01377 -0.01131 -0.01263 -0.01231 -0.01268 -0.00754 -0.00721 -0.00758 0.00096 0.00102 0.00077 0.00075 0.00052 -0.00145 -0.00244 -0.00187 0.00006 -0.00143 0.00018 -0.00002 0.00058 0.00016 -0.00203 0.00540 -0.00014 0.00003 0.00011 -0.00172 -0.00003 0.00006 0.00004 0.00012 0.00003 -0.00006 -0.00044 -0.00018 0.00083 -0.00118 0.00062 -0.00120 0.00001 0.00267 0.00623 0.00341 0.00935 -0.02171 0.00145 0.00194 0.00062 -0.00325 0.00001 0.00070 0.00144 -0.00370 0.00002 0.00198 -0.00215 -0.00050 -0.00135 0.00746 -0.00014 -0.00007 0.00006 -0.00012 0.00027 0.00013 -0.00025 -0.00549 -0.00192 -0.00026 -0.00423 0.00397 -0.00140 -0.00126 0.00555 0.00467 -0.00240 0.00125 -0.00172 0.00103 0.00144 0.00309 0.00216 -0.00246 -0.00091 0.00311 -0.00283 0.00118 0.00523 0.00541 0.00330 0.00348 0.00632 0.00605 0.00701 0.00674 -0.00744 -0.00633 -0.00460 -0.00348 -0.00918 -0.00807 0.01658 0.01873 0.00556 0.00771 0.01263 0.01478 0.00514 0.01084 -0.00961 -0.00081 -0.00096 0.00240 0.00225 -0.01273 -0.01025 -0.01378 -0.01131 -0.01264 -0.01231 -0.01268 -0.00754 -0.00721 -0.00758 0.00095 0.00102 0.00077 1.97178 1.92684 1.92664 2.80240 2.94924 1.86708 3.31526 1.84331 1.82489 3.32021 3.39873 3.38925 2.93588 1.82336 2.73182 1.85858 3.41118 1.83828 1.82453 1.86188 1.82550 1.82452 1.85436 2.68961 2.66509 2.71717 1.87918 1.87179 1.88664 1.85121 1.81070 1.91447 2.07878 2.05195 1.74071 1.94549 2.08379 1.95933 1.81286 1.80764 1.82540 1.64118 1.92261 1.83164 1.78185 1.94032 1.84365 1.85204 1.85836 1.82920 1.88526 1.95963 1.95319 1.91138 1.87438 1.87805 2.08614 3.12156 3.09476 3.08070 2.97018 3.15187 2.96599 2.92430 3.07563 3.17674 3.20819 3.18507 3.10714 3.09856 3.03521 3.17470 3.18078 2.95785 -0.98106 -1.30606 1.03822 -0.63039 -2.52739 1.38701 -0.50999 1.12840 3.08586 -0.86732 1.09014 0.90588 -1.09057 2.97310 0.97665 -1.04526 -3.04170 -1.14396 0.81336 3.00441 -1.32144 0.73959 2.69692 2.65804 -1.43002 0.36884 0.88096 -0.96948 -0.96833 -2.81878 -2.04958 -0.11752 -0.17593 1.75613 0.91535 3.02464 -1.14434 -3.04317 -0.93388 1.18033 1.48846 -0.57771 -2.63399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000032 0.035011 0.009296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.095246e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 806.7273438664 25 25 25 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) -0.0254024266 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.043025 0.000000 1.019369 1.665783 0.000000 2.922745 1.972666 3.135644 0.000000 3.833715 3.843945 3.231497 3.615443 0.000000 3.717437 3.842397 3.267394 3.854466 0.975342 0.000000 2.570399 3.025504 3.063995 4.225635 4.182257 3.480135 0.000000 1.020301 1.660918 1.651859 3.281921 3.764291 3.392028 1.550746 0.000000 4.771131 4.800483 4.107379 4.449125 0.965705 1.550877 4.998309 4.688390 0.000000 3.068282 3.732484 3.462472 5.110806 4.712604 3.967414 0.964950 2.104097 5.459673 0.000000 2.526759 1.484259 3.003873 0.987986 4.293493 4.423617 4.028326 2.972082 5.191869 4.878250 0.000000 2.907770 1.963462 3.571632 1.559303 4.707142 4.664766 3.793351 3.063636 5.607482 4.690361 0.983460 0.000000 4.000622 3.338922 4.787892 3.111746 5.565824 5.246252 3.703512 3.703673 6.414523 4.580482 2.776178 1.806029 0.000000 3.714757 3.203380 4.416493 3.089391 4.892628 4.461967 2.982820 3.229945 5.716132 3.885992 2.938859 2.109525 0.972792 0.000000 4.077938 3.564401 4.982064 3.789460 6.178054 5.791757 3.645396 3.731624 7.061401 4.406110 3.255792 2.325443 0.965468 1.537152 0.000000 2.579192 3.026429 1.561657 3.890954 2.725986 3.073023 4.203085 3.055829 3.357376 4.489858 4.067741 4.772479 6.073030 5.626251 6.395283 0.000000 2.926164 3.213174 2.012007 3.681861 1.756677 2.200577 4.099684 3.187539 2.378813 4.475914 4.069013 4.702022 5.886924 5.346739 6.321787 0.985246 0.000000 3.085454 3.744487 2.113657 4.796218 3.195401 3.397996 4.384792 3.411304 3.688064 4.467646 4.923502 5.567013 6.746866 6.237631 6.994368 0.965951 1.554872 0.000000 4.077624 3.372502 3.934702 1.755114 2.777651 3.237861 4.956052 4.276189 3.345250 5.817330 2.741483 3.129955 4.219536 3.946212 5.055800 4.100266 3.519498 4.976247 0.000000 4.615168 3.892817 4.598207 2.226564 3.200104 3.465516 5.055043 4.640036 3.688274 5.954285 3.150005 3.253706 3.947038 3.640693 4.858628 4.882895 4.235610 5.711021 0.965481 0.000000 3.810051 3.332672 3.501167 2.235105 1.798446 2.312393 4.526554 3.917351 2.397014 5.310023 3.137174 3.549042 4.561545 4.102901 5.332134 3.467390 2.742941 4.263189 0.981320 1.542600 0.000000 3.509502 3.722910 3.786799 4.301316 3.659799 2.802498 1.445605 2.586015 4.337453 2.018959 4.401850 4.103556 3.791432 2.861403 4.002311 4.604338 4.184530 4.837223 4.554573 4.446986 4.052673 0.000000 3.602209 3.400934 3.955117 3.361923 3.524561 2.884865 2.321513 2.908604 4.243807 3.178385 3.591409 3.175171 2.793710 1.847134 3.294284 4.815689 4.310406 5.298640 3.548719 3.262154 3.280243 1.423516 0.000000 4.796249 5.024582 5.138142 5.553744 4.860875 3.935959 2.371643 3.813759 5.401540 2.569283 5.621385 5.167323 4.411225 3.492695 4.492630 5.947615 5.516135 6.083702 5.751081 5.483168 5.286561 1.410399 2.314286 0.000000 3.852877 4.182211 3.740412 4.652257 2.759826 1.794587 2.388973 3.095968 3.246705 2.682389 4.958490 4.905570 4.953821 4.033507 5.288004 4.056339 3.462934 4.157083 4.484142 4.491602 3.732632 1.437428 2.305538 2.298409 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9422,.3008,-1.9471;1.1679,1.1171,-1.3382;1.5891,-.4508,-1.7112;1.6784,1.8449,.4228;1.5718,-1.665,1.2834;.6225,-1.7991,1.1037;-1.4491,-.401,-1.318;-.0012,-.004,-1.706;1.8193,-2.3391,1.9291;-1.8144,-1.0465,-1.9353;1.439,2.2659,-.4384;.5484,2.6537,-.2846;-1.1827,3.0189,.0782;-1.3984,2.0987,.3086;-1.668,3.1914,-.7384;2.5928,-1.5512,-1.2416;2.3043,-1.7081,-.3126;2.442,-2.3848,-1.7058;2.0322,.9994,1.9195;1.3492,1.2664,2.5475;1.8541,.0505,1.7437;-1.7475,-.7302,.0576;-1.2955,.3437,.8754;-3.1263,-.9364,.271;-1.0586,-1.9165,.4869; 0.7007758 0.5760663 0.4615424 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= 326 RedAO= T EigKep= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075652033418 -860.075652033 1 8.572812253208e+02 -3.653011795836e+03 1.128941783789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.46D+01 9.81D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.54D-02 2.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-04 8.96D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-07 3.82D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.62D-10 1.30D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.21D-13 4.00D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.62D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.182 -1.622 95.128 0.870 0.720 91.482 88.197 -1.041 89.722 1.088 0.684 86.442 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4064.300S Tue Apr 25 04:53:30 2023 -24.64706 -24.64506 -24.63843 -19.17032 -19.14165 -19.13635 -19.13137 -19.12622 -19.12540 -19.12527 -6.85568 -1.19809 -1.15639 -1.15154 -1.07501 -1.03423 -1.02538 -1.01954 -1.01428 -1.01052 -1.00333 -0.57969 -0.57375 -0.56604 -0.55412 -0.54343 -0.54249 -0.53390 -0.53210 -0.52270 -0.50131 -0.49411 -0.44198 -0.43186 -0.42605 -0.41847 -0.41407 -0.41283 -0.40570 -0.40243 -0.39214 -0.38599 -0.38380 -0.37047 -0.36280 -0.33982 -0.33532 -0.33272 -0.32709 -0.32541 -0.32286 -0.00640 0.01977 0.02302 0.02999 0.06578 0.06984 0.07819 0.08343 0.09478 0.11971 0.12545 0.13221 0.13546 0.13827 0.14297 0.14763 0.15476 0.16463 0.16702 0.17385 0.18152 0.19551 0.19760 0.20416 0.20746 0.21329 0.21493 0.22432 0.22818 0.23824 0.24395 0.24837 0.25238 0.25943 0.27083 0.27648 0.27816 0.28181 0.28617 0.28886 0.29390 0.29899 0.30304 0.30726 0.31504 0.31666 0.33071 0.33861 0.34533 0.35723 0.37755 0.38815 0.39610 0.40095 0.41809 0.43372 0.44801 0.46164 0.46915 0.47809 0.50702 0.51613 0.52712 0.53552 0.53896 0.54934 0.55740 0.56532 0.57344 0.59020 0.60298 0.60548 0.62330 0.63400 0.63835 0.64352 0.67622 0.68644 0.70611 0.77308 0.92809 0.94689 0.95539 0.96855 0.97676 0.98995 1.00064 1.00901 1.01802 1.02285 1.02558 1.03491 1.04617 1.07271 1.07883 1.08511 1.08735 1.09870 1.10690 1.11911 1.13215 1.14283 1.18156 1.19796 1.23199 1.24471 1.27534 1.28302 1.28883 1.29408 1.30795 1.32086 1.33392 1.34408 1.35347 1.35497 1.36461 1.36988 1.39006 1.39736 1.41182 1.41750 1.42575 1.43133 1.44919 1.45577 1.47360 1.48010 1.49312 1.51057 1.53995 1.55422 1.56940 1.59309 1.60363 1.61081 1.61434 1.64696 1.66124 1.66534 1.68216 1.70531 1.72719 1.74835 1.75830 1.79547 1.80515 1.85982 1.88457 1.95403 2.00149 2.00849 2.01976 2.03656 2.05229 2.06333 2.09778 2.14412 2.20209 2.25279 2.27053 2.28246 2.29261 2.30579 2.35328 2.37361 2.39869 2.40381 2.47243 2.47510 2.58080 2.59464 2.61812 2.64196 2.65453 2.69544 2.70797 2.71518 2.74790 2.76826 2.78847 2.82228 2.86388 2.91689 3.07812 3.09059 3.09764 3.10834 3.11487 3.12586 3.13972 3.14317 3.15933 3.17309 3.18329 3.20415 3.21671 3.27288 3.29303 3.30041 3.31112 3.31646 3.33353 3.34252 3.50374 3.52921 3.67824 3.70379 3.70815 3.71560 3.73791 3.78239 3.80128 3.81185 3.82990 3.83843 3.84777 3.85650 3.86978 3.88564 3.90136 3.90799 3.91602 3.92494 3.93167 3.94177 3.95024 3.96611 4.09381 4.21427 4.23809 4.36324 4.64137 4.66348 4.96406 5.00063 5.00788 5.02058 5.03788 5.04947 5.15130 5.30096 5.37037 5.37828 5.40037 5.42436 5.46935 5.55536 5.63504 5.63996 5.65370 5.68546 5.71220 5.75076 5.77067 6.30999 6.34156 6.35032 6.40800 6.41622 6.45003 6.50380 6.63366 6.64413 14.54676 49.86531 49.88155 49.91072 49.91959 49.93072 49.93820 49.97059 66.83270 66.84716 66.85891 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709722 0.511271 0.508871 0.416411 -0.666345 0.316944 -0.804239 0.513390 0.351732 0.334660 -0.796989 0.408116 -0.639296 0.311800 0.305568 -0.734292 0.420196 0.330444 -0.695392 0.300641 0.396126 0.959792 -0.449531 -0.441482 -0.448671 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.823811 0.002330 -0.469580 0.027538 -0.021929 0.016347 0.001375 0.959792 -0.449531 -0.441482 -0.448671 -0.00000 1.23306875e+00 -2.03396785e+00 -9.51780931e-01 9.41816886e+01 -1.62195328e+00 9.51276308e+01 8.69563992e-01 7.20394121e-01 9.14815991e+01 -12.2677 0.0003 0.0007 0.0007 9.6711 17.9339 38.6053 44.0412 51.0880 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 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5330 43.9364 50.8789 56.0640 65.9547 68.1452 77.1211 80.6320 120.4392 150.1042 166.3005 191.0736 207.0660 223.8527 227.4304 239.7712 253.3113 270.5089 287.3010 301.4370 315.2708 315.7410 336.3969 358.5216 369.3949 388.1619 400.3132 423.2876 488.0235 493.0783 498.6913 510.8549 518.0338 589.3895 672.2581 697.2552 738.6127 742.7489 773.3309 820.6667 886.1890 892.8478 927.2786 986.6710 1025.2895 1070.3659 1144.2113 1342.0986 1595.8641 1600.9783 1615.7145 1626.6397 1674.3100 1702.7937 1771.1667 2294.9383 2678.1432 2818.1181 3339.3417 3396.2610 3433.9026 3478.3553 3623.5704 3665.2837 3820.6870 3823.8318 3826.6333 3831.9609 3832.3122 7.1072 7.0335 7.5735 5.2723 6.3265 6.8554 6.5685 6.0346 6.7680 6.4178 6.6917 5.4265 5.0898 5.9879 4.4404 3.1762 1.3140 1.1643 3.7944 1.7166 1.5354 1.2364 2.1518 1.9794 1.8582 2.0117 1.2885 1.1020 1.2041 5.1126 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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)|(A)|(A)|(A)|(A)|(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 -860.075652 6.312E-9 5.362E-5 0.1852051 0.2059407 -859.8697114 -859.8687672 -859.9395861 -19.0611673,5.3757877,13.6853796,-8.9709668,-7.6660351,-3.17604 C01 [X(B1F3H14O7)] -0.1825603 2.3612344 -0.9770438 -1.4325633 0.0684972 -0.0104363 0.0556755 -1.3054843 0.3087397 0.0013016 0.2982715 -0.9672433 1.0040575 -0.7332003 0.1027254 -0.7209365 1.1514407 -0.0687838 0.0954037 -0.0663011 0.3912097 0.3852933 0.150875 -0.1884173 0.1461911 0.7917379 -0.5416781 -0.1900639 -0.5464757 1.1609624 0.4160692 -0.0407287 -0.0958022 -0.0340777 0.3902249 0.1154639 -0.093989 0.1480296 1.061464 -0.9221364 0.0544197 0.0681631 0.0685503 -1.0946616 -0.036771 0.0324781 -0.0233582 -0.8394523 0.6722654 0.0913348 -0.2365433 0.0695634 0.4424827 -0.0528965 -0.221641 -0.0628837 0.4596925 -1.1140398 -0.2707668 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-0.000091523 -0.000058035 -0.000005076 0.000040211 -0.000132364 0.000041695 0.000021682 0.000177455 0.000100141 0.000030832 -0.000037612 -0.000002150 -0.000016124 0.000035417 0.000005905 -0.000006275 -0.000019197 0.000015767 0.000006266 -0.000003385 0.000000182 0.000025149 0.000003493 0.000008427 -0.000021440 -0.000026321 -0.000020779 -0.000007753 -0.000011118 0.000018497 0.000026049 0.000060410 -0.000036426 0.000019729 0.000050711 -0.000019713 0.000029285 -0.000032234 0.000014202 0.000009085 -0.000014339 0.000051378 0.000008383 0.000005953 -0.000023976 0.000037255 0.000014367 0.000046323 0.000020726 0.000007924 -0.000236926 -0.000024124 -0.000023847 0.000063440 -0.000010786 0.000041519 0.000048311 0.000001571 0.000004708 0.000062888 -0.000115790 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2581;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2582;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF42 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 806.7273438664 25 25 25 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) -0.0254024266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043025 0.000000 1.019369 1.665783 0.000000 2.922745 1.972666 3.135644 0.000000 3.833715 3.843945 3.231497 3.615443 0.000000 3.717437 3.842397 3.267394 3.854466 0.975342 0.000000 2.570399 3.025504 3.063995 4.225635 4.182257 3.480135 0.000000 1.020301 1.660918 1.651859 3.281921 3.764291 3.392028 1.550746 0.000000 4.771131 4.800483 4.107379 4.449125 0.965705 1.550877 4.998309 4.688390 0.000000 3.068282 3.732484 3.462472 5.110806 4.712604 3.967414 0.964950 2.104097 5.459673 0.000000 2.526759 1.484259 3.003873 0.987986 4.293493 4.423617 4.028326 2.972082 5.191869 4.878250 0.000000 2.907770 1.963462 3.571632 1.559303 4.707142 4.664766 3.793351 3.063636 5.607482 4.690361 0.983460 0.000000 4.000622 3.338922 4.787892 3.111746 5.565824 5.246252 3.703512 3.703673 6.414523 4.580482 2.776178 1.806029 0.000000 3.714757 3.203380 4.416493 3.089391 4.892628 4.461967 2.982820 3.229945 5.716132 3.885992 2.938859 2.109525 0.972792 0.000000 4.077938 3.564401 4.982064 3.789460 6.178054 5.791757 3.645396 3.731624 7.061401 4.406110 3.255792 2.325443 0.965468 1.537152 0.000000 2.579192 3.026429 1.561657 3.890954 2.725986 3.073023 4.203085 3.055829 3.357376 4.489858 4.067741 4.772479 6.073030 5.626251 6.395283 0.000000 2.926164 3.213174 2.012007 3.681861 1.756677 2.200577 4.099684 3.187539 2.378813 4.475914 4.069013 4.702022 5.886924 5.346739 6.321787 0.985246 0.000000 3.085454 3.744487 2.113657 4.796218 3.195401 3.397996 4.384792 3.411304 3.688064 4.467646 4.923502 5.567013 6.746866 6.237631 6.994368 0.965951 1.554872 0.000000 4.077624 3.372502 3.934702 1.755114 2.777651 3.237861 4.956052 4.276189 3.345250 5.817330 2.741483 3.129955 4.219536 3.946212 5.055800 4.100266 3.519498 4.976247 0.000000 4.615168 3.892817 4.598207 2.226564 3.200104 3.465516 5.055043 4.640036 3.688274 5.954285 3.150005 3.253706 3.947038 3.640693 4.858628 4.882895 4.235610 5.711021 0.965481 0.000000 3.810051 3.332672 3.501167 2.235105 1.798446 2.312393 4.526554 3.917351 2.397014 5.310023 3.137174 3.549042 4.561545 4.102901 5.332134 3.467390 2.742941 4.263189 0.981320 1.542600 0.000000 3.509502 3.722910 3.786799 4.301316 3.659799 2.802498 1.445605 2.586015 4.337453 2.018959 4.401850 4.103556 3.791432 2.861403 4.002311 4.604338 4.184530 4.837223 4.554573 4.446986 4.052673 0.000000 3.602209 3.400934 3.955117 3.361923 3.524561 2.884865 2.321513 2.908604 4.243807 3.178385 3.591409 3.175171 2.793710 1.847134 3.294284 4.815689 4.310406 5.298640 3.548719 3.262154 3.280243 1.423516 0.000000 4.796249 5.024582 5.138142 5.553744 4.860875 3.935959 2.371643 3.813759 5.401540 2.569283 5.621385 5.167323 4.411225 3.492695 4.492630 5.947615 5.516135 6.083702 5.751081 5.483168 5.286561 1.410399 2.314286 0.000000 3.852877 4.182211 3.740412 4.652257 2.759826 1.794587 2.388973 3.095968 3.246705 2.682389 4.958490 4.905570 4.953821 4.033507 5.288004 4.056339 3.462934 4.157083 4.484142 4.491602 3.732632 1.437428 2.305538 2.298409 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9422,.3008,-1.9471;1.1679,1.1171,-1.3382;1.5891,-.4508,-1.7112;1.6784,1.8449,.4228;1.5718,-1.665,1.2834;.6225,-1.7991,1.1037;-1.4491,-.401,-1.318;-.0012,-.004,-1.706;1.8193,-2.3391,1.9291;-1.8144,-1.0465,-1.9353;1.439,2.2659,-.4384;.5484,2.6537,-.2846;-1.1827,3.0189,.0782;-1.3984,2.0987,.3086;-1.668,3.1914,-.7384;2.5928,-1.5512,-1.2416;2.3043,-1.7081,-.3126;2.442,-2.3848,-1.7058;2.0322,.9994,1.9195;1.3492,1.2664,2.5475;1.8541,.0505,1.7437;-1.7475,-.7302,.0576;-1.2955,.3437,.8754;-3.1263,-.9364,.271;-1.0586,-1.9165,.4869; 0.7007758 0.5760663 0.4615424 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= 326 RedAO= T EigKep= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075652033394 -860.075652033 1 8.572811962672e+02 -3.653011782507e+03 1.128941799514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT97.700S Tue Apr 25 04:53:45 2023 -24.64706 -24.64506 -24.63843 -19.17032 -19.14165 -19.13635 -19.13137 -19.12622 -19.12540 -19.12527 -6.85568 -1.19808 -1.15639 -1.15154 -1.07501 -1.03423 -1.02538 -1.01954 -1.01428 -1.01052 -1.00333 -0.57969 -0.57375 -0.56604 -0.55412 -0.54343 -0.54249 -0.53390 -0.53210 -0.52270 -0.50131 -0.49411 -0.44198 -0.43186 -0.42605 -0.41847 -0.41407 -0.41283 -0.40570 -0.40243 -0.39214 -0.38599 -0.38380 -0.37046 -0.36280 -0.33982 -0.33532 -0.33272 -0.32709 -0.32541 -0.32286 -0.00640 0.01977 0.02302 0.02999 0.06578 0.06984 0.07819 0.08343 0.09478 0.11971 0.12545 0.13221 0.13546 0.13827 0.14297 0.14763 0.15476 0.16463 0.16702 0.17385 0.18152 0.19551 0.19760 0.20416 0.20746 0.21329 0.21493 0.22432 0.22818 0.23824 0.24395 0.24837 0.25238 0.25943 0.27083 0.27648 0.27816 0.28181 0.28617 0.28886 0.29390 0.29899 0.30304 0.30726 0.31504 0.31666 0.33071 0.33861 0.34533 0.35723 0.37755 0.38815 0.39610 0.40095 0.41809 0.43372 0.44801 0.46164 0.46915 0.47809 0.50702 0.51613 0.52712 0.53552 0.53896 0.54934 0.55740 0.56532 0.57344 0.59020 0.60298 0.60548 0.62330 0.63400 0.63835 0.64352 0.67622 0.68644 0.70611 0.77308 0.92809 0.94689 0.95539 0.96855 0.97676 0.98995 1.00064 1.00901 1.01802 1.02285 1.02558 1.03491 1.04617 1.07271 1.07883 1.08511 1.08735 1.09870 1.10690 1.11911 1.13215 1.14283 1.18156 1.19796 1.23199 1.24471 1.27534 1.28302 1.28883 1.29408 1.30795 1.32086 1.33392 1.34408 1.35347 1.35497 1.36461 1.36988 1.39006 1.39736 1.41182 1.41750 1.42575 1.43133 1.44919 1.45577 1.47360 1.48010 1.49312 1.51057 1.53995 1.55422 1.56940 1.59309 1.60363 1.61081 1.61434 1.64696 1.66124 1.66534 1.68216 1.70531 1.72719 1.74835 1.75830 1.79547 1.80515 1.85982 1.88457 1.95403 2.00149 2.00849 2.01976 2.03656 2.05229 2.06333 2.09778 2.14412 2.20209 2.25279 2.27053 2.28246 2.29261 2.30579 2.35328 2.37361 2.39869 2.40381 2.47243 2.47510 2.58080 2.59464 2.61812 2.64196 2.65453 2.69544 2.70797 2.71518 2.74790 2.76826 2.78847 2.82228 2.86388 2.91689 3.07812 3.09059 3.09764 3.10834 3.11487 3.12586 3.13972 3.14317 3.15933 3.17309 3.18329 3.20415 3.21671 3.27288 3.29303 3.30041 3.31112 3.31646 3.33353 3.34252 3.50374 3.52921 3.67824 3.70379 3.70815 3.71560 3.73791 3.78239 3.80128 3.81185 3.82990 3.83843 3.84777 3.85650 3.86978 3.88564 3.90136 3.90799 3.91602 3.92494 3.93167 3.94177 3.95024 3.96611 4.09381 4.21427 4.23809 4.36324 4.64137 4.66348 4.96406 5.00064 5.00788 5.02058 5.03788 5.04947 5.15130 5.30096 5.37037 5.37828 5.40037 5.42436 5.46935 5.55536 5.63504 5.63996 5.65370 5.68546 5.71220 5.75076 5.77067 6.30999 6.34156 6.35032 6.40800 6.41622 6.45003 6.50380 6.63366 6.64413 14.54676 49.86531 49.88155 49.91072 49.91959 49.93072 49.93820 49.97059 66.83270 66.84716 66.85891 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709724 0.511272 0.508871 0.416410 -0.666345 0.316944 -0.804239 0.513391 0.351731 0.334659 -0.796987 0.408115 -0.639296 0.311800 0.305568 -0.734292 0.420196 0.330444 -0.695394 0.300642 0.396127 0.959790 -0.449531 -0.441481 -0.448671 -0.00000 3.1341 -5.1698 -2.4192 6.5117 -90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396 -19.8183 6.4433 13.3750 -19.7380 9.9063 -0.2396 -0.2529 -64.2591 14.8757 13.4048 -14.9302 -18.5133 -4.2067 -26.2041 -15.5332 -1.3741 -1647.3750 -1100.8087 -547.7059 -108.9596 28.9454 -137.4804 -49.6194 26.9572 21.6110 -389.7814 -329.2530 -200.3679 -16.0972 53.3624 -43.3202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF42water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075652 RMSD=9.677e-09 Dipole=-0.182561,2.3612332,-0.9770446 Quadrupole=-19.0611611,5.3757853,13.6853759,-8.9709582,-7.6660265,-3.1760444 PG=C01 [X(B1F3H14O7)] 0 0.5915532112 1.5330337335 1.3996481123 0 1.3119737121 0.7807874534 1.4546099523 0 0.794862376 2.0981507571 0.5759843864 0 2.4426484816 -0.5696140566 0.566127562 0 0.7227560181 0.7143161807 -2.3433259465 0 -0.1759164938 0.4491520051 -2.0724595185 0 -1.6551978949 0.3272804367 1.0752716994 0 -0.3103757654 1.0774948379 1.2581498183 0 0.7075549256 0.7638341672 -3.30764031 0 -2.4071568924 0.9239636406 1.1735376454 0 2.2949963495 -0.3297384831 1.5131093953 0 1.7746187812 -1.0794603635 1.8796034925 0 0.5766339069 -2.3674168846 2.2891647621 0 -0.0308970612 -2.1252841809 1.5690239035 0 0.1041176442 -2.1412380144 3.1001516011 0 1.1633990915 2.8682333728 -0.7316575996 0 1.015671382 2.1811307239 -1.422147285 0 0.5240917454 3.5677361326 -0.9188560807 0 2.5888528199 -0.9545294417 -1.1400048762 0 2.2700551635 -1.8603669418 -1.239905067 0 1.9219711876 -0.401574171 -1.6009795645 0 -1.8153021355 -0.5746064374 -0.043093172 0 -0.7341496506 -1.500349222 -0.0205660012 0 -3.0374468919 -1.2767962977 0.007088654 0 -1.7623366946 0.1171175226 -1.3020261824 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2582;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF42 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 806.7273438664 25 25 25 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) -0.0254024266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043025 0.000000 1.019369 1.665783 0.000000 2.922745 1.972666 3.135644 0.000000 3.833715 3.843945 3.231497 3.615443 0.000000 3.717437 3.842397 3.267394 3.854466 0.975342 0.000000 2.570399 3.025504 3.063995 4.225635 4.182257 3.480135 0.000000 1.020301 1.660918 1.651859 3.281921 3.764291 3.392028 1.550746 0.000000 4.771131 4.800483 4.107379 4.449125 0.965705 1.550877 4.998309 4.688390 0.000000 3.068282 3.732484 3.462472 5.110806 4.712604 3.967414 0.964950 2.104097 5.459673 0.000000 2.526759 1.484259 3.003873 0.987986 4.293493 4.423617 4.028326 2.972082 5.191869 4.878250 0.000000 2.907770 1.963462 3.571632 1.559303 4.707142 4.664766 3.793351 3.063636 5.607482 4.690361 0.983460 0.000000 4.000622 3.338922 4.787892 3.111746 5.565824 5.246252 3.703512 3.703673 6.414523 4.580482 2.776178 1.806029 0.000000 3.714757 3.203380 4.416493 3.089391 4.892628 4.461967 2.982820 3.229945 5.716132 3.885992 2.938859 2.109525 0.972792 0.000000 4.077938 3.564401 4.982064 3.789460 6.178054 5.791757 3.645396 3.731624 7.061401 4.406110 3.255792 2.325443 0.965468 1.537152 0.000000 2.579192 3.026429 1.561657 3.890954 2.725986 3.073023 4.203085 3.055829 3.357376 4.489858 4.067741 4.772479 6.073030 5.626251 6.395283 0.000000 2.926164 3.213174 2.012007 3.681861 1.756677 2.200577 4.099684 3.187539 2.378813 4.475914 4.069013 4.702022 5.886924 5.346739 6.321787 0.985246 0.000000 3.085454 3.744487 2.113657 4.796218 3.195401 3.397996 4.384792 3.411304 3.688064 4.467646 4.923502 5.567013 6.746866 6.237631 6.994368 0.965951 1.554872 0.000000 4.077624 3.372502 3.934702 1.755114 2.777651 3.237861 4.956052 4.276189 3.345250 5.817330 2.741483 3.129955 4.219536 3.946212 5.055800 4.100266 3.519498 4.976247 0.000000 4.615168 3.892817 4.598207 2.226564 3.200104 3.465516 5.055043 4.640036 3.688274 5.954285 3.150005 3.253706 3.947038 3.640693 4.858628 4.882895 4.235610 5.711021 0.965481 0.000000 3.810051 3.332672 3.501167 2.235105 1.798446 2.312393 4.526554 3.917351 2.397014 5.310023 3.137174 3.549042 4.561545 4.102901 5.332134 3.467390 2.742941 4.263189 0.981320 1.542600 0.000000 3.509502 3.722910 3.786799 4.301316 3.659799 2.802498 1.445605 2.586015 4.337453 2.018959 4.401850 4.103556 3.791432 2.861403 4.002311 4.604338 4.184530 4.837223 4.554573 4.446986 4.052673 0.000000 3.602209 3.400934 3.955117 3.361923 3.524561 2.884865 2.321513 2.908604 4.243807 3.178385 3.591409 3.175171 2.793710 1.847134 3.294284 4.815689 4.310406 5.298640 3.548719 3.262154 3.280243 1.423516 0.000000 4.796249 5.024582 5.138142 5.553744 4.860875 3.935959 2.371643 3.813759 5.401540 2.569283 5.621385 5.167323 4.411225 3.492695 4.492630 5.947615 5.516135 6.083702 5.751081 5.483168 5.286561 1.410399 2.314286 0.000000 3.852877 4.182211 3.740412 4.652257 2.759826 1.794587 2.388973 3.095968 3.246705 2.682389 4.958490 4.905570 4.953821 4.033507 5.288004 4.056339 3.462934 4.157083 4.484142 4.491602 3.732632 1.437428 2.305538 2.298409 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9422,.3008,-1.9471;1.1679,1.1171,-1.3382;1.5891,-.4508,-1.7112;1.6784,1.8449,.4228;1.5718,-1.665,1.2834;.6225,-1.7991,1.1037;-1.4491,-.401,-1.318;-.0012,-.004,-1.706;1.8193,-2.3391,1.9291;-1.8144,-1.0465,-1.9353;1.439,2.2659,-.4384;.5484,2.6537,-.2846;-1.1827,3.0189,.0782;-1.3984,2.0987,.3086;-1.668,3.1914,-.7384;2.5928,-1.5512,-1.2416;2.3043,-1.7081,-.3126;2.442,-2.3848,-1.7058;2.0322,.9994,1.9195;1.3492,1.2664,2.5475;1.8541,.0505,1.7437;-1.7475,-.7302,.0576;-1.2955,.3437,.8754;-3.1263,-.9364,.271;-1.0586,-1.9165,.4869; 0.7007758 0.5760663 0.4615424 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= 326 RedAO= T EigKep= 1.65D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075652033394 -860.075652033 1 8.572811962672e+02 -3.653011782507e+03 1.128941799514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.7836 159.29 0.0318 0.000 49 52 -0.30113 50 52 0.58424 50 53 -0.10162 51 52 -0.18512 -859.789608438 2 Singlet-A 7.8248 158.45 0.0369 0.000 50 52 0.20463 51 52 0.63229 51 53 0.10317 51 54 0.15787 3 Singlet-A 7.8831 157.28 0.0464 0.000 49 52 0.58554 49 54 0.14695 50 52 0.26615 50 54 0.11514 4 Singlet-A 8.0705 153.63 0.0040 0.000 46 52 -0.12509 47 52 -0.37193 47 53 -0.11919 48 52 0.53072 5 Singlet-A 8.1095 152.89 0.0960 0.000 47 52 0.52986 47 53 0.18537 48 52 0.38846 6 Singlet-A 8.2606 150.09 0.0657 0.000 46 52 0.64476 46 53 0.13353 47 52 -0.13555 7 Singlet-A 8.6287 143.69 0.0070 0.000 49 53 -0.23924 49 54 -0.21845 50 52 0.13510 50 53 0.44375 50 54 0.34421 51 53 -0.14404 8 Singlet-A 8.6655 143.08 0.0105 0.000 49 52 -0.19049 49 53 -0.17796 49 54 0.12613 50 52 -0.10174 50 54 0.25761 51 53 0.54428 9 Singlet-A 8.6771 142.89 0.0164 0.000 48 52 -0.10570 49 53 0.21486 50 53 0.29711 51 52 -0.20708 51 53 0.16089 51 54 0.49199 10 Singlet-A 8.7329 141.97 0.0002 0.000 49 53 0.31134 49 54 -0.30014 50 53 -0.32122 50 54 0.42888 11 Singlet-A 8.7689 141.39 0.0056 0.000 49 53 -0.31068 49 54 0.21995 50 53 -0.18787 50 54 0.14494 51 53 -0.30102 51 54 0.40296 12 Singlet-A 8.8220 140.54 0.0345 0.000 45 52 0.64161 49 53 0.12642 49 54 0.13327 50 53 0.10225 13 Singlet-A 8.8446 140.18 0.0145 0.000 45 52 -0.19375 49 53 0.31023 49 54 0.44393 50 53 0.15135 50 54 0.24377 51 53 -0.16069 51 54 -0.14839 14 Singlet-A 8.9227 138.95 0.0055 0.000 47 53 0.10852 49 55 -0.31310 50 55 0.57679 51 55 -0.12697 15 Singlet-A 8.9348 138.77 0.0080 0.000 46 52 0.14763 47 53 -0.30518 48 53 0.51337 48 54 -0.17497 49 54 -0.14963 49 55 -0.10819 16 Singlet-A 8.9386 138.71 0.0152 0.000 47 52 -0.21888 47 53 0.54116 48 53 0.29821 48 54 -0.14904 17 Singlet-A 9.0275 137.34 0.0053 0.000 48 52 -0.11867 48 53 0.19169 48 54 0.54712 51 55 0.30101 18 Singlet-A 9.0408 137.14 0.0041 0.000 44 52 0.33730 48 53 -0.13083 48 54 -0.24072 51 55 0.52932 19 Singlet-A 9.0469 137.05 0.0119 0.000 44 52 0.59507 48 53 0.10225 48 54 0.16552 49 55 0.11026 51 55 -0.25943 20 Singlet-A 9.0700 136.70 0.0108 0.000 46 52 -0.16648 46 53 0.49877 46 54 -0.14461 47 54 0.25763 47 55 0.14917 48 53 0.12321 48 55 0.15882 51 55 0.11228 PT3092.100S Tue Apr 25 05:00:16 2023 -24.64706 -24.64506 -24.63843 -19.17032 -19.14165 -19.13635 -19.13137 -19.12622 -19.12540 -19.12527 -6.85568 -1.19808 -1.15639 -1.15154 -1.07501 -1.03423 -1.02538 -1.01954 -1.01428 -1.01052 -1.00333 -0.57969 -0.57375 -0.56604 -0.55412 -0.54343 -0.54249 -0.53390 -0.53210 -0.52270 -0.50131 -0.49411 -0.44198 -0.43186 -0.42605 -0.41847 -0.41407 -0.41283 -0.40570 -0.40243 -0.39214 -0.38599 -0.38380 -0.37046 -0.36280 -0.33982 -0.33532 -0.33272 -0.32709 -0.32541 -0.32286 -0.00640 0.01977 0.02302 0.02999 0.06578 0.06984 0.07819 0.08343 0.09478 0.11971 0.12545 0.13221 0.13546 0.13827 0.14297 0.14763 0.15476 0.16463 0.16702 0.17385 0.18152 0.19551 0.19760 0.20416 0.20746 0.21329 0.21493 0.22432 0.22818 0.23824 0.24395 0.24837 0.25238 0.25943 0.27083 0.27648 0.27816 0.28181 0.28617 0.28886 0.29390 0.29899 0.30304 0.30726 0.31504 0.31666 0.33071 0.33861 0.34533 0.35723 0.37755 0.38815 0.39610 0.40095 0.41809 0.43372 0.44801 0.46164 0.46915 0.47809 0.50702 0.51613 0.52712 0.53552 0.53896 0.54934 0.55740 0.56532 0.57344 0.59020 0.60298 0.60548 0.62330 0.63400 0.63835 0.64352 0.67622 0.68644 0.70611 0.77308 0.92809 0.94689 0.95539 0.96855 0.97676 0.98995 1.00064 1.00901 1.01802 1.02285 1.02558 1.03491 1.04617 1.07271 1.07883 1.08511 1.08735 1.09870 1.10690 1.11911 1.13215 1.14283 1.18156 1.19796 1.23199 1.24471 1.27534 1.28302 1.28883 1.29408 1.30795 1.32086 1.33392 1.34408 1.35347 1.35497 1.36461 1.36988 1.39006 1.39736 1.41182 1.41750 1.42575 1.43133 1.44919 1.45577 1.47360 1.48010 1.49312 1.51057 1.53995 1.55422 1.56940 1.59309 1.60363 1.61081 1.61434 1.64696 1.66124 1.66534 1.68216 1.70531 1.72719 1.74835 1.75830 1.79547 1.80515 1.85982 1.88457 1.95403 2.00149 2.00849 2.01976 2.03656 2.05229 2.06333 2.09778 2.14412 2.20209 2.25279 2.27053 2.28246 2.29261 2.30579 2.35328 2.37361 2.39869 2.40381 2.47243 2.47510 2.58080 2.59464 2.61812 2.64196 2.65453 2.69544 2.70797 2.71518 2.74790 2.76826 2.78847 2.82228 2.86388 2.91689 3.07812 3.09059 3.09764 3.10834 3.11487 3.12586 3.13972 3.14317 3.15933 3.17309 3.18329 3.20415 3.21671 3.27288 3.29303 3.30041 3.31112 3.31646 3.33353 3.34252 3.50374 3.52921 3.67824 3.70379 3.70815 3.71560 3.73791 3.78239 3.80128 3.81185 3.82990 3.83843 3.84777 3.85650 3.86978 3.88564 3.90136 3.90799 3.91602 3.92494 3.93167 3.94177 3.95024 3.96611 4.09381 4.21427 4.23809 4.36324 4.64137 4.66348 4.96406 5.00064 5.00788 5.02058 5.03788 5.04947 5.15130 5.30096 5.37037 5.37828 5.40037 5.42436 5.46935 5.55536 5.63504 5.63996 5.65370 5.68546 5.71220 5.75076 5.77067 6.30999 6.34156 6.35032 6.40800 6.41622 6.45003 6.50380 6.63366 6.64413 14.54676 49.86531 49.88155 49.91072 49.91959 49.93072 49.93820 49.97059 66.83270 66.84716 66.85891 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.709724 0.511272 0.508871 0.416410 -0.666345 0.316944 -0.804239 0.513391 0.351731 0.334659 -0.796987 0.408115 -0.639296 0.311800 0.305568 -0.734292 0.420196 0.330444 -0.695394 0.300642 0.396127 0.959790 -0.449531 -0.441481 -0.448671 -0.00000 3.1341 -5.1698 -2.4192 6.5117 -90.4555 -64.1939 -57.2622 -19.7380 9.9063 -0.2396 -19.8183 6.4433 13.3750 -19.7380 9.9063 -0.2396 -0.2529 -64.2591 14.8757 13.4048 -14.9302 -18.5133 -4.2067 -26.2041 -15.5332 -1.3741 -1647.3750 -1100.8087 -547.7059 -108.9596 28.9454 -137.4804 -49.6194 26.9572 21.6110 -389.7814 -329.2530 -200.3679 -16.0972 53.3624 -43.3202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.075652 RMSD=9.677e-09 PG=C01 [X(B1F3H14O7)] 0 0.5915532112 1.5330337335 1.3996481123 0 1.3119737121 0.7807874534 1.4546099523 0 0.794862376 2.0981507571 0.5759843864 0 2.4426484816 -0.5696140566 0.566127562 0 0.7227560181 0.7143161807 -2.3433259465 0 -0.1759164938 0.4491520051 -2.0724595185 0 -1.6551978949 0.3272804367 1.0752716994 0 -0.3103757654 1.0774948379 1.2581498183 0 0.7075549256 0.7638341672 -3.30764031 0 -2.4071568924 0.9239636406 1.1735376454 0 2.2949963495 -0.3297384831 1.5131093953 0 1.7746187812 -1.0794603635 1.8796034925 0 0.5766339069 -2.3674168846 2.2891647621 0 -0.0308970612 -2.1252841809 1.5690239035 0 0.1041176442 -2.1412380144 3.1001516011 0 1.1633990915 2.8682333728 -0.7316575996 0 1.015671382 2.1811307239 -1.422147285 0 0.5240917454 3.5677361326 -0.9188560807 0 2.5888528199 -0.9545294417 -1.1400048762 0 2.2700551635 -1.8603669418 -1.239905067 0 1.9219711876 -0.401574171 -1.6009795645 0 -1.8153021355 -0.5746064374 -0.043093172 0 -0.7341496506 -1.500349222 -0.0205660012 0 -3.0374468919 -1.2767962977 0.007088654 0 -1.7623366946 0.1171175226 -1.3020261824 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5916,1.533,1.3996;1.312,.7808,1.4546;.7949,2.0982,.576;2.4426,-.5696,.5661;.7228,.7143,-2.3433;-.1759,.4492,-2.0725;-1.6552,.3273,1.0753;-.3104,1.0775,1.2582;.7076,.7638,-3.3076;-2.4072,.924,1.1735;2.295,-.3297,1.5131;1.7746,-1.0795,1.8796;.5766,-2.3674,2.2892;-.0309,-2.1253,1.569;.1041,-2.1412,3.1002;1.1634,2.8682,-.7317;1.0157,2.1811,-1.4221;.5241,3.5677,-.9189;2.5889,-.9545,-1.14;2.2701,-1.8604,-1.2399;1.922,-.4016,-1.601;-1.8153,-.5746,-.0431;-.7341,-1.5003,-.0206;-3.0374,-1.2768,.0071;-1.7623,.1171,-1.302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF42 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 806.7273438664 25 25 25 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) -0.0254024266 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.043025 0.000000 1.019369 1.665783 0.000000 2.922745 1.972666 3.135644 0.000000 3.833715 3.843945 3.231497 3.615443 0.000000 3.717437 3.842397 3.267394 3.854466 0.975342 0.000000 2.570399 3.025504 3.063995 4.225635 4.182257 3.480135 0.000000 1.020301 1.660918 1.651859 3.281921 3.764291 3.392028 1.550746 0.000000 4.771131 4.800483 4.107379 4.449125 0.965705 1.550877 4.998309 4.688390 0.000000 3.068282 3.732484 3.462472 5.110806 4.712604 3.967414 0.964950 2.104097 5.459673 0.000000 2.526759 1.484259 3.003873 0.987986 4.293493 4.423617 4.028326 2.972082 5.191869 4.878250 0.000000 2.907770 1.963462 3.571632 1.559303 4.707142 4.664766 3.793351 3.063636 5.607482 4.690361 0.983460 0.000000 4.000622 3.338922 4.787892 3.111746 5.565824 5.246252 3.703512 3.703673 6.414523 4.580482 2.776178 1.806029 0.000000 3.714757 3.203380 4.416493 3.089391 4.892628 4.461967 2.982820 3.229945 5.716132 3.885992 2.938859 2.109525 0.972792 0.000000 4.077938 3.564401 4.982064 3.789460 6.178054 5.791757 3.645396 3.731624 7.061401 4.406110 3.255792 2.325443 0.965468 1.537152 0.000000 2.579192 3.026429 1.561657 3.890954 2.725986 3.073023 4.203085 3.055829 3.357376 4.489858 4.067741 4.772479 6.073030 5.626251 6.395283 0.000000 2.926164 3.213174 2.012007 3.681861 1.756677 2.200577 4.099684 3.187539 2.378813 4.475914 4.069013 4.702022 5.886924 5.346739 6.321787 0.985246 0.000000 3.085454 3.744487 2.113657 4.796218 3.195401 3.397996 4.384792 3.411304 3.688064 4.467646 4.923502 5.567013 6.746866 6.237631 6.994368 0.965951 1.554872 0.000000 4.077624 3.372502 3.934702 1.755114 2.777651 3.237861 4.956052 4.276189 3.345250 5.817330 2.741483 3.129955 4.219536 3.946212 5.055800 4.100266 3.519498 4.976247 0.000000 4.615168 3.892817 4.598207 2.226564 3.200104 3.465516 5.055043 4.640036 3.688274 5.954285 3.150005 3.253706 3.947038 3.640693 4.858628 4.882895 4.235610 5.711021 0.965481 0.000000 3.810051 3.332672 3.501167 2.235105 1.798446 2.312393 4.526554 3.917351 2.397014 5.310023 3.137174 3.549042 4.561545 4.102901 5.332134 3.467390 2.742941 4.263189 0.981320 1.542600 0.000000 3.509502 3.722910 3.786799 4.301316 3.659799 2.802498 1.445605 2.586015 4.337453 2.018959 4.401850 4.103556 3.791432 2.861403 4.002311 4.604338 4.184530 4.837223 4.554573 4.446986 4.052673 0.000000 3.602209 3.400934 3.955117 3.361923 3.524561 2.884865 2.321513 2.908604 4.243807 3.178385 3.591409 3.175171 2.793710 1.847134 3.294284 4.815689 4.310406 5.298640 3.548719 3.262154 3.280243 1.423516 0.000000 4.796249 5.024582 5.138142 5.553744 4.860875 3.935959 2.371643 3.813759 5.401540 2.569283 5.621385 5.167323 4.411225 3.492695 4.492630 5.947615 5.516135 6.083702 5.751081 5.483168 5.286561 1.410399 2.314286 0.000000 3.852877 4.182211 3.740412 4.652257 2.759826 1.794587 2.388973 3.095968 3.246705 2.682389 4.958490 4.905570 4.953821 4.033507 5.288004 4.056339 3.462934 4.157083 4.484142 4.491602 3.732632 1.437428 2.305538 2.298409 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9422,.3008,-1.9471;1.1679,1.1171,-1.3382;1.5891,-.4508,-1.7112;1.6784,1.8449,.4228;1.5718,-1.665,1.2834;.6225,-1.7991,1.1037;-1.4491,-.401,-1.318;-.0012,-.004,-1.706;1.8193,-2.3391,1.9291;-1.8144,-1.0465,-1.9353;1.439,2.2659,-.4384;.5484,2.6537,-.2846;-1.1827,3.0189,.0782;-1.3984,2.0987,.3086;-1.668,3.1914,-.7384;2.5928,-1.5512,-1.2416;2.3043,-1.7081,-.3126;2.442,-2.3848,-1.7058;2.0322,.9994,1.9195;1.3492,1.2664,2.5475;1.8541,.0505,1.7437;-1.7475,-.7302,.0576;-1.2955,.3437,.8754;-3.1263,-.9364,.271;-1.0586,-1.9165,.4869; 0.7007758 0.5760663 0.4615424 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= 555 RedAO= T EigKep= 4.98D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081104236656 -860.115926907922 -0.034822671265 -860.116084327976 -0.000157420055 -860.116237159490 -0.000152831513 -860.116245243427 -0.000008083937 -860.116246106011 -0.000000862585 -860.116246124748 -0.000000018737 -860.116246133515 -0.000000008766 -860.116246133509 0.000000000005 -860.116246133596 -0.000000000086 -860.116246134 10 8.571651995429e+02 -3.653279820151e+03 1.129285239782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1429.100S Tue Apr 25 05:03:16 2023 -24.64513 -24.64326 -24.63658 -19.16967 -19.14124 -19.13615 -19.13106 -19.12606 -19.12511 -19.12338 -6.84550 -1.19441 -1.15350 -1.14855 -1.07388 -1.03325 -1.02423 -1.01837 -1.01300 -1.00813 -1.00208 -0.57670 -0.57217 -0.56480 -0.55271 -0.54216 -0.54078 -0.53276 -0.53091 -0.52009 -0.49842 -0.49119 -0.44107 -0.43151 -0.42534 -0.41752 -0.41343 -0.41226 -0.40577 -0.40219 -0.39176 -0.38556 -0.38316 -0.36966 -0.36173 -0.33991 -0.33548 -0.33275 -0.32709 -0.32502 -0.32310 -0.00679 0.01892 0.02251 0.02919 0.06372 0.06830 0.07628 0.08109 0.09306 0.11756 0.12307 0.13004 0.13367 0.13509 0.14053 0.14477 0.15140 0.16197 0.16269 0.17092 0.17906 0.19316 0.19389 0.19796 0.20160 0.20603 0.21088 0.21969 0.22509 0.23379 0.23544 0.23913 0.24577 0.24838 0.26169 0.26674 0.27073 0.27454 0.28092 0.28223 0.28589 0.29231 0.29360 0.30000 0.30351 0.30981 0.31764 0.32295 0.33552 0.34552 0.37238 0.37489 0.37944 0.39393 0.40413 0.41134 0.41721 0.43116 0.43863 0.45403 0.46607 0.48128 0.48927 0.49246 0.50366 0.51115 0.51868 0.52248 0.53416 0.54155 0.54364 0.56029 0.56373 0.56630 0.56889 0.57652 0.59678 0.59931 0.61094 0.61761 0.62599 0.63852 0.65266 0.65797 0.66683 0.67439 0.67591 0.69278 0.70193 0.71336 0.73307 0.73818 0.75169 0.75586 0.78514 0.79621 0.82040 0.82984 0.84331 0.85663 0.85835 0.87273 0.88417 0.88653 0.89508 0.90618 0.91348 0.92212 0.92972 0.94042 0.94107 0.95441 0.95853 0.96872 0.97983 0.98641 0.99321 1.00423 1.01419 1.02483 1.03270 1.04066 1.04787 1.05522 1.06086 1.06623 1.07607 1.08263 1.09475 1.09892 1.10247 1.11581 1.12946 1.13412 1.14467 1.15133 1.16266 1.17777 1.18552 1.19265 1.19547 1.20553 1.22506 1.23416 1.24457 1.25079 1.26245 1.26746 1.27576 1.30161 1.30723 1.31896 1.32630 1.33386 1.34489 1.35185 1.35440 1.36243 1.37149 1.37540 1.38781 1.39548 1.41131 1.41303 1.42428 1.43183 1.45079 1.45741 1.46227 1.47365 1.48710 1.49174 1.50224 1.51864 1.53648 1.54446 1.56291 1.56530 1.57445 1.58310 1.60079 1.61252 1.61995 1.64056 1.64973 1.66016 1.66260 1.67427 1.68650 1.70502 1.72657 1.74227 1.75869 1.76379 1.78489 1.80011 1.81612 1.83989 1.85338 1.87071 1.89943 1.91207 1.94047 1.96983 1.99036 2.00730 2.01079 2.06185 2.07605 2.13386 2.18650 2.19889 2.20793 2.24083 2.26459 2.27793 2.29510 2.31427 2.34892 2.35161 2.37899 2.38597 2.51885 2.58426 2.59757 2.67302 2.69625 2.71206 2.72742 2.75792 2.76631 2.77067 2.77820 2.80039 2.81674 2.82577 2.84466 2.90413 2.92611 2.94006 2.97460 2.98663 3.01595 3.03279 3.13103 3.13692 3.14797 3.15950 3.18827 3.21886 3.23386 3.25461 3.26051 3.27649 3.31288 3.32023 3.33387 3.34216 3.34637 3.37126 3.38685 3.40934 3.42175 3.42537 3.44209 3.44500 3.45753 3.46708 3.49058 3.49540 3.50521 3.52256 3.53295 3.55064 3.57484 3.58515 3.58925 3.64306 3.65516 3.74956 3.75806 3.77440 3.79991 3.87025 3.90156 3.94377 3.96236 4.01405 4.02598 4.04331 4.06259 4.08095 4.08803 4.09809 4.11916 4.15684 4.17363 4.18144 4.20338 4.21983 4.23284 4.24773 4.29518 4.31485 4.34976 4.34993 4.38619 4.40339 4.44731 4.62177 4.62758 4.64015 4.64396 4.66066 4.66285 4.66762 4.67598 4.68431 4.69793 4.71522 4.73722 4.74796 4.76253 4.77693 4.79049 4.82977 4.85418 4.86177 4.87310 4.88136 4.90479 4.91327 4.91744 4.95072 4.95815 4.97628 4.99292 5.02107 5.03558 5.05163 5.06169 5.06938 5.09119 5.09767 5.10457 5.12974 5.15169 5.16234 5.17583 5.18605 5.20964 5.22523 5.25906 5.27705 5.27930 5.29137 5.30346 5.31136 5.31903 5.32985 5.35005 5.35504 5.37820 5.38442 5.39278 5.41626 5.43129 5.44674 5.45725 5.46105 5.47525 5.47874 5.50683 5.52826 5.53968 5.56402 5.57845 5.58811 5.59871 5.60565 5.60983 5.63100 5.64027 5.64819 5.66535 5.68797 5.71934 5.75100 5.75978 5.77083 5.79028 5.79546 5.84250 5.86420 5.90067 5.94323 5.95486 5.96621 6.10208 6.38871 6.45590 6.48721 6.50172 6.53676 6.57437 6.64981 6.65697 6.65761 6.68442 6.69999 6.70669 6.72941 6.74165 6.76724 6.78264 6.82501 6.86429 6.87352 6.92819 6.93839 6.95006 6.96762 6.97953 6.99097 7.00502 7.02515 7.02935 7.04065 7.04983 7.09631 7.11167 7.13169 7.13652 7.17792 7.22255 7.33144 7.36679 7.38341 7.43166 7.45476 7.64923 8.04501 8.07226 14.35865 14.38173 14.38463 14.39161 14.39336 14.40593 14.41280 14.41466 14.42504 14.43396 14.43802 14.44319 14.45258 14.45591 14.45985 14.46373 14.46711 14.48514 14.49189 14.51216 14.55092 14.66415 14.66828 14.67062 14.67931 14.68726 14.69132 14.84951 14.88317 14.98995 15.04921 15.04993 15.06446 15.07397 15.08156 16.01329 19.34442 19.35086 19.36513 19.37455 19.38647 19.39066 19.40037 19.42825 19.44730 19.46850 19.54002 19.55632 19.59318 19.63370 19.63411 50.00466 50.01562 50.02151 50.04300 50.07460 50.08549 50.16894 66.98480 67.05826 67.08034 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.925639 0.652544 0.600416 0.485091 -0.677347 0.359681 -1.030173 0.683625 0.313728 0.300093 -0.936437 0.453868 -0.715316 0.403525 0.285785 -0.807774 0.488177 0.296732 -0.747607 0.280953 0.460943 1.236419 -0.441890 -0.517488 -0.501908 -0.00000 3.4422 -4.8721 -2.4552 6.4508 -89.1289 -63.4478 -56.8584 -19.1166 9.5428 -0.1974 -19.3172 6.3639 12.9533 -19.1166 9.5428 -0.1974 3.7543 -60.2960 13.5489 13.5340 -14.2233 -18.4235 -3.2740 -25.3353 -15.0100 -1.4304 -1630.5501 -1087.4657 -545.6070 -104.7658 27.9347 -133.7208 -48.1184 24.9455 21.4540 -387.0660 -325.1958 -199.2854 -15.2543 51.7949 -42.4235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162461 RMSD=2.328e-09 Dipole=-0.0237186,2.3655829,-0.9190643 Quadrupole=-18.5085833,5.2569035,13.2516798,-8.7445087,-7.3563088,-3.0935998 PG=C01 [X(B1F3H14O7)] 0 0.5915532112 1.5330337335 1.3996481123 0 1.3119737121 0.7807874534 1.4546099523 0 0.794862376 2.0981507571 0.5759843864 0 2.4426484816 -0.5696140566 0.566127562 0 0.7227560181 0.7143161807 -2.3433259465 0 -0.1759164938 0.4491520051 -2.0724595185 0 -1.6551978949 0.3272804367 1.0752716994 0 -0.3103757654 1.0774948379 1.2581498183 0 0.7075549256 0.7638341672 -3.30764031 0 -2.4071568924 0.9239636406 1.1735376454 0 2.2949963495 -0.3297384831 1.5131093953 0 1.7746187812 -1.0794603635 1.8796034925 0 0.5766339069 -2.3674168846 2.2891647621 0 -0.0308970612 -2.1252841809 1.5690239035 0 0.1041176442 -2.1412380144 3.1001516011 0 1.1633990915 2.8682333728 -0.7316575996 0 1.015671382 2.1811307239 -1.422147285 0 0.5240917454 3.5677361326 -0.9188560807 0 2.5888528199 -0.9545294417 -1.1400048762 0 2.2700551635 -1.8603669418 -1.239905067 0 1.9219711876 -0.401574171 -1.6009795645 0 -1.8153021355 -0.5746064374 -0.043093172 0 -0.7341496506 -1.500349222 -0.0205660012 0 -3.0374468919 -1.2767962977 0.007088654 0 -1.7623366946 0.1171175226 -1.3020261824