Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF106 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:.6417,1.8145,.7158;1.4963,1.5787,1.2648;.8971,1.7415,-.2951;3.3901,1.873,1.7691;3.3307,-.9813,.5993;2.4447,-1.3915,.5238;-1.0905,-.0919,1.1087;-.0543,1.108,.8959;3.4985,-.6299,-.2818;-1.2351,-.2458,2.0497;2.7219,1.2095,1.9757;3.0142,.3871,1.499;.7762,-1.9023,.2442;.4509,-2.7924,.4143;.1111,-1.2929,.6307;1.2904,1.5993,-1.6876;1.0898,.6606,-1.9488;.6974,2.1425,-2.2193;.7084,-.9207,-2.3105;.7296,-1.3569,-1.4325;-.229,-.8602,-2.5221;-2.3275,-.2129,.3172;-2.0736,.3321,-.9452;-2.6922,-1.559,.1724;-3.3796,.4767,.9345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071895/Gau-5910.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071895/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF10 #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/ CONF106 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 5 5 5 6 7 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0427 1.0451 1.008 1.4643 1.454 0.964 0.9792 0.9634 1.6679 1.7672 1.5997 0.9644 1.7649 1.4735 0.9945 0.9628 0.9814 1.7638 0.9948 0.9641 1.6664 0.9806 0.9629 1.3982 1.4022 1.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 15 22 15 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 107.0473 108.2535 107.0167 103.8781 102.3322 103.1268 110.2775 91.9123 122.2689 104.938 112.6563 111.7313 107.611 102.8097 105.2333 123.9393 113.4548 94.9334 105.9887 116.4172 99.465 106.8098 107.8566 105.2375 102.8686 102.1696 104.2261 107.4893 110.6451 110.6882 109.1582 110.0191 108.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 5 1 5 7 16 13 1 1 5 1 5 7 16 13 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 20 11 16 13 7 11 13 19 19 11 16 13 7 11 13 19 19 6 5 1 5 3 2 5 1 6 5 1 5 3 2 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.6345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7407 172.5883 176.173 173.5702 178.3326 179.0248 171.6231 178.1125 180.048 174.7276 182.5367 177.4243 188.1793 177.0879 179.4693 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 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 15 15 15 6 6 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 20 14 15 20 6 14 20 6 14 20 6 14 20 23 24 25 23 24 25 23 24 25 17 21 17 21 17 21 20 21 20 21 52.9059 -53.2602 -169.4754 166.589 60.423 -55.7922 63.582 -46.7078 177.8687 67.5789 90.8002 -156.2987 -24.4818 88.4193 -42.6709 -154.209 64.1192 -47.4188 125.5471 -101.9688 -0.7246 -129.2272 3.2569 104.5012 27.4562 170.1752 -69.9208 -84.1249 58.5941 178.498 152.4964 -64.7846 55.1194 31.0991 150.2043 -89.0766 166.1477 -74.7471 45.972 -76.0078 43.0974 163.8165 -57.3442 -162.0813 169.9014 65.1643 56.9218 -47.8153 -24.3019 83.2088 -138.156 -30.6453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 796.9723843626 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= 1.34D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 108 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00078 0.00110 0.00226 0.00282 0.00351 0.00509 0.00563 0.00681 0.00759 0.00969 0.01077 0.01176 0.01473 0.01810 0.01943 0.02414 0.02488 0.02532 0.02739 0.03276 0.03381 0.03543 0.03731 0.03979 0.04504 0.04908 0.05394 0.05659 0.05999 0.06068 0.06227 0.06512 0.07090 0.07311 0.07533 0.08055 0.08171 0.08621 0.09141 0.09467 0.09612 0.09909 0.10665 0.10981 0.11783 0.12587 0.16270 0.17989 0.24652 0.26799 0.30938 0.32588 0.34886 0.35994 0.39827 0.40577 0.43430 0.43891 0.46286 0.48515 0.49497 0.50463 0.52155 0.53907 0.54454 0.54824 0.56455 0.59808 -4.99396553e-08 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 A48 A49 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 D45 D46 D47 D48 D49 D50 D51 D52 1.94552 1.94174 1.92012 2.87433 2.89117 1.82534 1.85912 1.82428 3.25166 3.34900 2.97291 1.82548 3.39976 2.76420 1.87304 1.82490 1.85807 3.48305 1.87181 1.82560 3.28641 1.85166 1.83584 2.69026 2.67418 2.67190 1.88677 1.88095 1.88416 1.83547 1.80980 1.91050 1.91983 1.60919 2.08152 1.86470 1.94983 2.00463 1.93122 1.82778 1.84989 2.00107 1.93760 1.99793 1.84511 2.01035 1.62721 1.81890 1.93494 1.84564 1.75490 1.68742 1.79532 1.87745 1.94077 1.94481 1.89933 1.90128 1.89930 3.10508 3.09594 3.07600 3.08242 3.05305 3.05180 3.05507 2.90256 3.16870 3.13299 3.16391 3.15185 3.03498 3.27895 3.01118 3.27779 0.86143 -1.02901 -3.11806 2.87658 0.98615 -1.10291 1.08693 -0.90006 3.10809 1.12110 1.86623 -2.43525 -0.14945 1.83225 -0.46300 -2.50420 1.47467 -0.56653 1.91102 -2.28858 -0.48780 -2.37740 -0.29382 1.50696 0.72459 2.95852 -1.29260 -1.21620 1.01772 3.04979 2.86025 -1.18901 0.84305 0.70596 2.78405 -1.37685 2.97796 -1.22714 0.89515 -1.17798 0.90011 3.02240 -0.62380 -2.32023 -3.08225 1.50450 1.33701 -0.35943 -0.89342 0.91817 -2.90974 -1.09815 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00006 -0.00020 0.00002 0.00000 0.00000 0.00000 -0.00039 0.00007 0.00031 0.00001 -0.00036 -0.00003 0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00024 0.00000 0.00000 -0.00002 0.00005 -0.00000 -0.00000 0.00004 0.00004 -0.00004 0.00024 0.00048 -0.00042 0.00003 -0.00004 0.00009 0.00005 0.00029 0.00021 -0.00011 0.00003 0.00014 0.00008 -0.00000 0.00007 -0.00018 -0.00014 -0.00020 0.00001 0.00006 0.00007 0.00023 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00003 -0.00021 0.00000 0.00024 -0.00008 -0.00013 0.00004 -0.00014 -0.00005 -0.00001 0.00003 -0.00024 -0.00005 0.00022 0.00003 -0.00001 -0.00006 -0.00042 0.00003 -0.00003 -0.00038 0.00004 -0.00001 0.00008 0.00004 0.00032 0.00028 0.00025 0.00020 0.00010 -0.00020 0.00038 0.00008 -0.00103 -0.00078 -0.00095 -0.00046 -0.00021 -0.00038 -0.00001 0.00026 0.00003 0.00042 0.00070 0.00047 0.00004 0.00031 0.00009 0.00063 0.00064 0.00062 0.00001 0.00002 0.00000 0.00040 0.00041 0.00039 0.00010 -0.00015 0.00011 -0.00014 0.00013 -0.00012 -0.00009 0.00001 -0.00010 -0.00000 0.00003 -0.00001 -0.00002 -0.00011 0.00007 -0.00000 -0.00002 -0.00000 -0.00011 0.00011 0.00013 -0.00000 0.00007 0.00001 0.00000 0.00000 -0.00000 -0.00022 0.00002 -0.00000 -0.00029 0.00000 0.00000 0.00004 -0.00003 -0.00000 -0.00000 -0.00002 -0.00005 0.00008 0.00006 -0.00007 0.00010 -0.00008 -0.00002 0.00012 -0.00009 -0.00001 0.00005 -0.00012 0.00001 0.00009 -0.00009 -0.00002 -0.00003 -0.00004 0.00007 -0.00001 -0.00003 0.00000 0.00002 0.00011 -0.00004 0.00003 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00011 0.00005 -0.00006 0.00005 0.00001 0.00003 -0.00005 0.00004 0.00023 0.00001 0.00013 -0.00005 0.00009 0.00005 -0.00002 0.00013 0.00012 -0.00001 0.00004 0.00009 -0.00003 0.00002 0.00009 0.00007 0.00006 0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00007 -0.00006 0.00003 0.00004 0.00005 -0.00002 -0.00000 0.00004 -0.00004 -0.00002 0.00008 0.00013 0.00010 -0.00002 0.00003 -0.00000 0.00001 0.00006 0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00000 0.00009 0.00009 0.00008 0.00010 -0.00001 0.00000 -0.00011 0.00003 -0.00009 -0.00005 -0.00007 -0.00001 -0.00003 0.00007 -0.00002 -0.00008 -0.00031 0.00009 -0.00000 -0.00001 0.00000 -0.00049 0.00018 0.00044 0.00000 -0.00028 -0.00002 0.00005 -0.00001 0.00003 -0.00021 0.00003 -0.00001 -0.00053 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00030 0.00041 -0.00031 -0.00005 -0.00006 0.00021 -0.00004 0.00028 0.00026 -0.00023 0.00004 0.00024 -0.00001 -0.00002 0.00004 -0.00022 -0.00007 -0.00021 -0.00002 0.00006 0.00008 0.00035 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00004 0.00009 -0.00027 0.00005 0.00025 -0.00006 -0.00018 0.00008 0.00009 -0.00004 0.00012 -0.00002 -0.00015 -0.00000 0.00020 0.00016 0.00010 -0.00007 -0.00038 0.00012 -0.00006 -0.00036 0.00013 0.00007 0.00014 0.00008 0.00030 0.00023 0.00026 0.00020 0.00003 -0.00026 0.00041 0.00012 -0.00098 -0.00080 -0.00095 -0.00042 -0.00024 -0.00040 0.00007 0.00040 0.00013 0.00040 0.00073 0.00046 0.00005 0.00038 0.00011 0.00059 0.00060 0.00058 0.00002 0.00003 0.00000 0.00048 0.00049 0.00047 0.00020 -0.00016 0.00011 -0.00025 0.00015 -0.00021 -0.00014 -0.00007 -0.00011 -0.00003 1.94559 1.94172 1.92004 2.87402 2.89126 1.82534 1.85911 1.82428 3.25116 3.34918 2.97335 1.82548 3.39947 2.76418 1.87309 1.82489 1.85810 3.48284 1.87184 1.82559 3.28588 1.85167 1.83584 2.69028 2.67420 2.67190 1.88676 1.88097 1.88415 1.83551 1.81010 1.91091 1.91952 1.60914 2.08146 1.86491 1.94979 2.00491 1.93148 1.82755 1.84993 2.00131 1.93760 1.99791 1.84515 2.01013 1.62714 1.81870 1.93492 1.84570 1.75499 1.68777 1.79531 1.87747 1.94078 1.94480 1.89932 1.90128 1.89928 3.10512 3.09602 3.07573 3.08247 3.05330 3.05174 3.05489 2.90264 3.16879 3.13295 3.16403 3.15182 3.03483 3.27895 3.01138 3.27795 0.86153 -1.02908 -3.11844 2.87670 0.98609 -1.10328 1.08706 -0.89999 3.10823 1.12118 1.86653 -2.43502 -0.14919 1.83244 -0.46297 -2.50446 1.47508 -0.56641 1.91005 -2.28938 -0.48875 -2.37782 -0.29406 1.50657 0.72466 2.95891 -1.29247 -1.21580 1.01845 3.05025 2.86030 -1.18863 0.84317 0.70656 2.78466 -1.37627 2.97798 -1.22711 0.89515 -1.17750 0.90060 3.02286 -0.62360 -2.32040 -3.08213 1.50426 1.33716 -0.35963 -0.89356 0.91810 -2.90985 -1.09819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001163 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.305389e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0295 1.0275 1.0161 1.521 1.5299 0.9659 0.9838 0.9654 1.7207 1.7722 1.5732 0.966 1.7991 1.4627 0.9912 0.9657 0.9832 1.8431 0.9905 0.9661 1.7391 0.9799 0.9715 1.4236 1.4151 1.4139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 15 22 15 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.1039 107.7706 107.9543 105.1649 103.6938 109.4636 109.9984 92.1995 119.262 106.8394 111.7172 114.8566 110.6507 104.7241 105.9907 114.6531 111.0164 114.4731 105.7171 115.1846 93.232 104.2155 110.864 105.7473 100.5486 96.682 102.8641 107.5697 111.1979 111.4293 108.8238 108.9354 108.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 5 1 5 7 16 13 1 1 5 1 5 7 16 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 11 16 13 7 11 13 19 19 11 16 13 7 11 13 19 6 5 1 5 3 2 5 1 6 5 1 5 3 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3842 176.242 176.6094 174.9267 174.8552 175.0425 166.3043 181.5529 179.5072 181.2789 180.5876 173.8913 187.8701 172.5277 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 D45 D46 D47 D48 D49 D50 D51 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 15 15 15 6 6 14 14 15 15 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 20 14 15 20 6 14 20 6 14 20 6 14 20 23 24 25 23 24 25 23 24 25 17 21 17 21 17 21 20 21 20 49.356 -58.9577 -178.652 164.8158 56.502 -63.1922 62.2766 -51.5696 178.0804 64.2342 106.9271 -139.5298 -8.5631 104.9799 -26.5278 -143.4798 84.4923 -32.4597 109.4935 -131.1259 -27.9489 -136.2151 -16.8345 86.3426 41.5161 169.5106 -74.0608 -69.6831 58.3113 174.74 163.8802 -68.1253 48.3033 40.4488 159.5144 -78.8876 170.6247 -70.3097 51.2883 -67.4931 51.5725 173.1705 -35.7411 -132.9396 -176.5997 86.2017 76.6049 -20.5936 -51.1892 52.6071 -166.7159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259238008 PCM SMD-Coulomb. 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0.8409749 0.4247399 0.4114873 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= 1.81D-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 3.64187387e+00 -4.60701392e-02 2.23589609e-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 0.000496847 0.000804902 0.000114395 -0.002942240 0.001019094 -0.001521543 -0.000657469 0.000035564 0.002922828 0.001801502 0.002161390 0.000551205 0.002104260 -0.000715558 0.001340273 -0.003186388 -0.001459177 -0.000369243 0.001907273 0.000118539 0.000211814 -0.001106504 -0.001065263 -0.000105216 0.001559046 0.000783426 -0.002686694 -0.001312654 -0.000212306 0.000668048 0.000861075 -0.000630946 0.002321600 0.000295469 -0.000511582 0.000145322 0.002844023 -0.000294382 -0.000741489 -0.000487998 -0.002463313 0.000395221 -0.002904917 0.002005113 0.000852920 0.001830921 0.000526229 -0.001328702 0.000127013 -0.000583155 -0.000366287 -0.000802575 0.001994692 -0.001717971 0.002350412 -0.000128919 -0.002175652 0.000375635 -0.001395636 0.002616564 -0.003615155 0.000041395 -0.001136038 0.008341548 0.001156057 0.005316076 0.002567979 0.003835254 -0.008853391 -0.002768851 -0.010137220 -0.000832376 -0.007678253 0.005115801 0.004378336 0.010137220 0.002743240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075306456864 -860.075307186547 -0.000000729683 -860.075307187423 -0.000000000876 -860.075307193641 -0.000000006219 -860.075307193775 -0.000000000133 -860.075307194 5 8.572753338620e+02 -3.621902373951e+03 1.113233333223e+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) PT47951.100S Tue Apr 25 14:09:34 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 -0.691438 0.516446 0.491206 0.329439 -0.651479 0.379329 -0.889304 0.495024 0.293924 0.334226 -0.748835 0.444837 -0.755237 0.349237 0.418159 -0.724914 0.439652 0.324119 -0.685364 0.404502 0.298237 1.025005 -0.472867 -0.470255 -0.453651 -0.00000 -24.64383 -24.63625 -24.63529 -19.17421 -19.13631 -19.13608 -19.13475 -19.13111 -19.12685 -19.12273 -6.85333 -1.19376 -1.15201 -1.14646 -1.07878 -1.02971 -1.02819 -1.02385 -1.01103 -1.00925 -1.00403 -0.57772 -0.57470 -0.57154 -0.54594 -0.54298 -0.54142 -0.53371 -0.53216 -0.52082 -0.49614 -0.49384 -0.44565 -0.43441 -0.42410 -0.41944 -0.41124 -0.40943 -0.40416 -0.39872 -0.39062 -0.38536 -0.37819 -0.36527 -0.36032 -0.34263 -0.33726 -0.33128 -0.32800 -0.32553 -0.32295 -0.00566 0.02193 0.02745 0.03027 0.04983 0.06623 0.07045 0.09209 0.09832 0.11069 0.11694 0.12730 0.13923 0.14093 0.14500 0.14784 0.15498 0.16224 0.17374 0.17427 0.17762 0.18785 0.20119 0.20604 0.20957 0.21683 0.21914 0.22417 0.23458 0.24001 0.24415 0.24944 0.25643 0.25917 0.26403 0.26828 0.27044 0.27499 0.28057 0.28696 0.29442 0.29965 0.30502 0.31091 0.31175 0.32151 0.32593 0.33730 0.34676 0.34899 0.36707 0.37575 0.38755 0.40291 0.41064 0.43283 0.44354 0.45024 0.47025 0.48328 0.49021 0.50243 0.51274 0.52448 0.53181 0.53872 0.54486 0.55804 0.56018 0.57930 0.58581 0.59732 0.61947 0.62456 0.63467 0.66470 0.67810 0.68263 0.70661 0.77814 0.90925 0.92779 0.95141 0.96537 0.96895 0.98359 0.99133 1.00011 1.01532 1.02815 1.04752 1.05437 1.06399 1.07915 1.08491 1.09519 1.09709 1.11319 1.11756 1.13077 1.16485 1.18200 1.19237 1.21043 1.23651 1.24243 1.26516 1.26994 1.28727 1.30990 1.32045 1.32525 1.34449 1.34554 1.35646 1.35724 1.36371 1.38061 1.38338 1.38823 1.40781 1.41306 1.42455 1.43006 1.44221 1.44478 1.45783 1.46062 1.48609 1.50114 1.51165 1.52421 1.54393 1.57937 1.58730 1.60668 1.61185 1.63527 1.64191 1.66062 1.68037 1.69637 1.72154 1.73420 1.76040 1.78501 1.81399 1.87871 1.90213 1.96108 1.98760 2.00911 2.01390 2.02986 2.04279 2.04975 2.08013 2.10323 2.19002 2.24874 2.25246 2.27599 2.29072 2.31715 2.35111 2.35804 2.39732 2.44801 2.46058 2.51301 2.57936 2.58555 2.60591 2.65457 2.69669 2.70700 2.72213 2.74457 2.74610 2.77421 2.80091 2.81609 2.83666 2.87602 3.08149 3.08607 3.10139 3.10369 3.12235 3.13779 3.14398 3.14807 3.15611 3.16818 3.17996 3.20100 3.21977 3.27807 3.29240 3.29780 3.30594 3.30879 3.33342 3.36293 3.49217 3.54362 3.67318 3.68967 3.70226 3.72652 3.75497 3.78499 3.80425 3.81272 3.81642 3.83793 3.85149 3.85236 3.87179 3.89508 3.90239 3.91162 3.92036 3.92460 3.93582 3.94373 3.96734 3.97466 4.10032 4.22752 4.24686 4.37450 4.64525 4.65534 4.96745 4.98135 5.00730 5.03355 5.07959 5.08621 5.15284 5.34057 5.36749 5.39271 5.40366 5.44002 5.46843 5.55794 5.64219 5.65549 5.66100 5.68058 5.69288 5.75393 5.76416 6.29968 6.31499 6.33617 6.38643 6.40874 6.43996 6.45152 6.56643 6.63553 14.54990 49.86461 49.88358 49.89997 49.91484 49.92642 49.94707 49.97162 66.82847 66.83920 66.84937 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 -0.701862 0.535377 0.498215 0.335533 -0.704935 0.403615 -0.848270 0.515442 0.308075 0.329865 -0.758034 0.444596 -0.735985 0.335824 0.411733 -0.739575 0.424202 0.333387 -0.664889 0.363170 0.293972 1.032593 -0.492953 -0.464767 -0.454328 -0.00000 4.34388238e+00 -5.86700757e-02 3.39915321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0410 -0.1491 0.8640 11.0758 -84.0399 -76.4683 -58.3868 -1.1454 7.7834 2.4998 -11.0749 -3.5033 14.5782 -1.1454 7.7834 2.4998 142.4202 -27.9611 9.9698 1.3761 21.4452 34.4615 8.6745 23.2578 3.4363 -24.8290 -1878.7975 -896.3811 -515.4580 -60.2156 107.3759 26.7111 37.3757 45.9674 29.7054 -473.0985 -498.8549 -195.8076 -70.8279 20.0399 3.8657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0753072 8.667E-9 9.402E-6 -9.2916271,10.0929681,-0.801341,4.0103594,-0.982114,-4.7141561 C01 [X(B1F3H14O7)] 4.2479452 0.8819511 0.4067222 -0.000004907 0.000011425 0.000006578 0.000009805 -0.000011755 -0.000014946 0.000005475 -0.000010005 0.000015285 0.000006812 -0.000007547 -0.000002173 -0.000011055 0.000014319 -0.000004347 0.000000982 -0.000001780 0.000003411 0.000014673 -0.000018409 0.000008611 0.000020387 0.000013858 -0.000006303 0.000001044 -0.000010384 0.000000069 -0.000014593 0.000011874 -0.000000295 0.000003751 0.000005717 -0.000003749 0.000000773 -0.000015495 -0.000012073 -0.000000377 -0.000009294 -0.000001685 -0.000013444 0.000001159 -0.000004777 -0.000000897 0.000008759 0.000005436 -0.000006363 -0.000006637 -0.000017933 0.000004207 -0.000013514 -0.000004502 0.000007183 -0.000001444 0.000001559 -0.000004278 0.000014653 0.000011504 -0.000008306 0.000001038 0.000001481 -0.000004694 -0.000007838 0.000004494 -0.000012088 -0.000002099 0.000021788 -0.000001792 0.000006290 -0.000011178 0.000000431 0.000019989 0.000005493 0.000007271 0.000007121 -0.000001748 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:.5965,1.7887,.5933;1.4332,1.6194,1.1689;.873,1.7365,-.395;3.3426,1.9638,1.8889;3.3979,-1.0783,.985;2.5382,-1.4083,.6388;-1.01,-.1893,1.0464;-.062,1.0364,.7745;3.9533,-.9542,.2052;-1.109,-.3257,1.9975;2.6497,1.3049,2.0261;3.0041,.4554,1.6584;.9377,-1.9004,.0581;.7091,-2.8211,.2391;.2296,-1.3627,.4779;1.3215,1.6,-1.8513;.9347,.7367,-2.145;.9063,2.2749,-2.4039;.1749,-.8063,-2.4027;.5257,-1.3089,-1.6382;-.7119,-.5471,-2.1025;-2.2948,-.2673,.3517;-2.0845,.1592,-.9902;-2.789,-1.5933,.3371;-3.2597,.5725,.9541; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF106 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:.5965,1.7887,.5933;1.4332,1.6194,1.1689;.873,1.7365,-.395;3.3426,1.9638,1.8889;3.3979,-1.0783,.985;2.5382,-1.4083,.6388;-1.01,-.1893,1.0464;-.062,1.0364,.7745;3.9533,-.9542,.2052;-1.109,-.3257,1.9975;2.6497,1.3049,2.0261;3.0041,.4554,1.6584;.9377,-1.9004,.0581;.7091,-2.8211,.2391;.2296,-1.3627,.4779;1.3215,1.6,-1.8513;.9347,.7367,-2.145;.9063,2.2749,-2.4039;.1749,-.8063,-2.4027;.5257,-1.3089,-1.6382;-.7119,-.5471,-2.1025;-2.2948,-.2673,.3517;-2.0845,.1592,-.9902;-2.789,-1.5933,.3371;-3.2597,.5725,.9541; Optimization 7H2O-BF3/ CONF106 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/CONF106/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 5 5 5 6 7 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 15 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0295 1.0275 1.0161 1.521 1.5299 0.9659 0.9838 0.9654 1.7207 1.7722 1.5732 0.966 1.7991 1.4627 0.9912 0.9657 0.9832 1.8431 0.9905 0.9661 1.7391 0.9799 0.9715 1.4236 1.4151 1.4139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A32 A33 2 2 3 6 6 9 8 8 8 10 10 15 2 2 4 6 6 6 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 15 22 15 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.1039 107.7706 107.9543 105.1649 103.6938 109.4636 109.9984 92.1995 119.262 106.8394 111.7172 114.8566 110.6507 104.7241 105.9907 114.6531 111.0164 114.4731 105.7171 115.1846 93.232 104.2155 110.864 105.7473 100.5486 96.682 102.8641 107.5697 111.1979 111.4293 108.8238 108.9354 108.8218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 5 1 5 7 16 13 1 1 5 1 5 7 16 13 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 20 11 16 13 7 11 13 19 19 11 16 13 7 11 13 19 19 6 5 1 5 3 2 5 1 6 5 1 5 3 2 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.9081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3842 176.242 176.6094 174.9267 174.8552 175.0425 166.3043 181.5529 179.5072 181.2789 180.5876 173.8913 187.8701 172.5277 187.8033 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 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 22 22 22 8 8 8 10 10 10 15 15 15 6 6 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 10 15 22 10 15 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 20 14 15 20 6 14 20 6 14 20 6 14 20 23 24 25 23 24 25 23 24 25 17 21 17 21 17 21 20 21 20 21 49.356 -58.9577 -178.652 164.8158 56.502 -63.1922 62.2766 -51.5696 178.0804 64.2342 106.9271 -139.5298 -8.5631 104.9799 -26.5278 -143.4798 84.4923 -32.4597 109.4935 -131.1259 -27.9489 -136.2151 -16.8345 86.3426 41.5161 169.5106 -74.0608 -69.6831 58.3113 174.74 163.8802 -68.1253 48.3033 40.4488 159.5144 -78.8876 170.6247 -70.3097 51.2883 -67.4931 51.5725 173.1705 -35.7411 -132.9396 -176.5997 86.2017 76.6049 -20.5936 -51.1892 52.6071 -166.7159 -62.9196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00058 0.00095 0.00137 0.00221 0.00247 0.00269 0.00302 0.00360 0.00409 0.00550 0.00664 0.00731 0.00830 0.00857 0.01021 0.01052 0.01146 0.01170 0.01206 0.01371 0.01476 0.01492 0.01579 0.01598 0.01782 0.01801 0.01907 0.02028 0.02086 0.02274 0.02370 0.02534 0.02704 0.03127 0.03161 0.03632 0.03699 0.04462 0.05554 0.06008 0.06270 0.06475 0.07098 0.07155 0.07418 0.07850 0.12478 0.15855 0.17625 0.20610 0.26093 0.26596 0.33299 0.33911 0.35516 0.36596 0.38480 0.42229 0.42748 0.45163 0.46019 0.46159 0.49597 0.52338 0.52418 0.52460 0.52543 0.52567 Angle between quadratic step and forces= 67.73 degrees. 1 2 0.00092032 0.00000073 0.00000058 0.00000017 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 A48 A49 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 D45 D46 D47 D48 D49 D50 D51 D52 1.94552 1.94174 1.92012 2.87433 2.89117 1.82534 1.85912 1.82428 3.25166 3.34900 2.97291 1.82548 3.39976 2.76420 1.87304 1.82490 1.85807 3.48305 1.87181 1.82560 3.28641 1.85166 1.83584 2.69026 2.67418 2.67190 1.88677 1.88095 1.88416 1.83547 1.80980 1.91050 1.91983 1.60919 2.08152 1.86470 1.94983 2.00463 1.93122 1.82778 1.84989 2.00107 1.93760 1.99793 1.84511 2.01035 1.62721 1.81890 1.93494 1.84564 1.75490 1.68742 1.79532 1.87745 1.94077 1.94481 1.89933 1.90128 1.89930 3.10508 3.09594 3.07600 3.08242 3.05305 3.05180 3.05507 2.90256 3.16870 3.13299 3.16391 3.15185 3.03498 3.27895 3.01118 3.27779 0.86143 -1.02901 -3.11806 2.87658 0.98615 -1.10291 1.08693 -0.90006 3.10809 1.12110 1.86623 -2.43525 -0.14945 1.83225 -0.46300 -2.50420 1.47467 -0.56653 1.91102 -2.28858 -0.48780 -2.37740 -0.29382 1.50696 0.72459 2.95852 -1.29260 -1.21620 1.01772 3.04979 2.86025 -1.18901 0.84305 0.70596 2.78405 -1.37685 2.97796 -1.22714 0.89515 -1.17798 0.90011 3.02240 -0.62380 -2.32023 -3.08225 1.50450 1.33701 -0.35943 -0.89342 0.91817 -2.90974 -1.09815 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00007 -0.00016 -0.00073 0.00037 -0.00001 -0.00003 -0.00001 -0.00122 0.00018 0.00098 0.00001 -0.00036 0.00002 0.00009 -0.00000 0.00003 -0.00051 0.00006 -0.00001 -0.00093 0.00002 0.00000 0.00009 -0.00006 -0.00001 -0.00009 -0.00011 -0.00008 0.00009 0.00082 0.00069 -0.00046 -0.00002 -0.00053 0.00088 -0.00030 0.00066 0.00030 -0.00031 0.00005 0.00139 -0.00065 0.00041 0.00001 -0.00152 0.00000 -0.00014 -0.00004 0.00010 -0.00005 0.00081 -0.00007 0.00008 0.00002 -0.00002 -0.00002 -0.00007 0.00001 0.00004 0.00016 -0.00050 0.00006 0.00024 -0.00003 -0.00042 0.00031 0.00030 0.00006 0.00007 -0.00019 -0.00002 0.00007 -0.00005 0.00031 0.00042 -0.00046 -0.00111 0.00025 -0.00063 -0.00128 -0.00000 -0.00009 -0.00017 -0.00026 0.00075 0.00077 0.00092 0.00093 0.00026 -0.00002 0.00106 0.00078 -0.00247 -0.00200 -0.00228 -0.00143 -0.00096 -0.00123 0.00087 0.00221 0.00054 0.00126 0.00260 0.00093 0.00043 0.00177 0.00010 0.00158 0.00161 0.00162 0.00004 0.00007 0.00009 0.00148 0.00150 0.00152 0.00117 0.00034 0.00032 -0.00052 0.00052 -0.00032 -0.00064 -0.00060 -0.00058 -0.00053 0.00017 -0.00007 -0.00016 -0.00073 0.00037 -0.00001 -0.00003 -0.00001 -0.00122 0.00018 0.00098 0.00001 -0.00036 0.00002 0.00009 -0.00000 0.00003 -0.00051 0.00006 -0.00001 -0.00093 0.00002 0.00000 0.00009 -0.00006 -0.00001 -0.00009 -0.00011 -0.00008 0.00009 0.00082 0.00069 -0.00046 -0.00002 -0.00053 0.00088 -0.00030 0.00066 0.00030 -0.00031 0.00005 0.00139 -0.00065 0.00041 0.00001 -0.00152 0.00000 -0.00014 -0.00004 0.00010 -0.00005 0.00081 -0.00007 0.00008 0.00002 -0.00002 -0.00002 -0.00007 0.00001 0.00004 0.00016 -0.00050 0.00006 0.00024 -0.00003 -0.00042 0.00031 0.00030 0.00006 0.00007 -0.00019 -0.00002 0.00007 -0.00005 0.00031 0.00042 -0.00046 -0.00111 0.00025 -0.00063 -0.00128 -0.00000 -0.00009 -0.00017 -0.00026 0.00075 0.00077 0.00092 0.00093 0.00026 -0.00002 0.00106 0.00078 -0.00247 -0.00200 -0.00228 -0.00143 -0.00096 -0.00123 0.00087 0.00221 0.00054 0.00126 0.00260 0.00093 0.00043 0.00177 0.00010 0.00158 0.00161 0.00162 0.00004 0.00007 0.00009 0.00148 0.00150 0.00152 0.00117 0.00034 0.00032 -0.00052 0.00052 -0.00032 -0.00064 -0.00060 -0.00058 -0.00053 1.94569 1.94167 1.91996 2.87360 2.89154 1.82534 1.85909 1.82427 3.25043 3.34918 2.97389 1.82548 3.39939 2.76421 1.87314 1.82489 1.85810 3.48254 1.87187 1.82559 3.28548 1.85168 1.83585 2.69034 2.67412 2.67189 1.88667 1.88084 1.88408 1.83557 1.81062 1.91119 1.91938 1.60916 2.08099 1.86558 1.94953 2.00528 1.93152 1.82747 1.84994 2.00247 1.93695 1.99834 1.84512 2.00883 1.62721 1.81876 1.93490 1.84573 1.75485 1.68823 1.79525 1.87752 1.94079 1.94479 1.89931 1.90121 1.89931 3.10512 3.09610 3.07550 3.08247 3.05329 3.05177 3.05465 2.90286 3.16900 3.13305 3.16398 3.15166 3.03495 3.27902 3.01113 3.27810 0.86185 -1.02947 -3.11918 2.87683 0.98552 -1.10419 1.08693 -0.90015 3.10791 1.12084 1.86699 -2.43449 -0.14854 1.83318 -0.46274 -2.50422 1.47573 -0.56575 1.90855 -2.29058 -0.49008 -2.37883 -0.29477 1.50573 0.72546 2.96073 -1.29207 -1.21494 1.02033 3.05071 2.86068 -1.18724 0.84315 0.70754 2.78566 -1.37523 2.97801 -1.22706 0.89524 -1.17650 0.90161 3.02392 -0.62263 -2.31990 -3.08193 1.50399 1.33753 -0.35974 -0.89406 0.91757 -2.91032 -1.09869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.004880 0.000920 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.867029e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 791.3319232161 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) -0.0254127831 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.029526 0.000000 1.027527 1.665286 0.000000 3.041376 2.069502 3.371458 0.000000 4.027494 3.342379 4.025243 3.174027 0.000000 3.740710 3.266354 3.705568 3.685232 0.983803 0.000000 2.588164 3.042250 3.054748 4.928505 4.497010 3.773777 0.000000 1.016081 1.652540 1.652848 3.700390 4.060421 3.571548 1.573196 0.000000 4.352241 3.728685 4.133828 3.423805 0.965367 1.548127 5.091804 4.517649 0.000000 3.058056 3.306510 3.728960 5.007038 4.680140 4.039841 0.966001 2.108925 5.406883 0.000000 2.549949 1.521029 3.033861 0.965930 2.706158 3.049353 4.072517 2.998593 3.180941 4.097280 0.000000 2.951014 2.015517 3.224791 1.562988 1.720703 2.174898 4.111299 3.243402 2.236011 4.200338 0.991171 0.000000 3.743358 3.724060 3.665625 4.905850 2.754507 1.772216 2.774567 3.184007 3.163951 3.229601 4.132536 3.518636 0.000000 4.624740 4.594187 4.604373 5.705418 3.289827 2.345434 3.245489 3.970083 3.743119 3.553095 4.897212 4.244594 0.965694 0.000000 3.174801 3.289229 3.283398 4.769391 3.221164 2.314602 1.799075 2.434926 3.755916 2.275244 3.920431 3.520922 0.983247 1.553629 0.000000 2.556804 3.022307 1.529940 4.266877 4.419172 4.090271 4.127179 3.021008 4.204694 4.942602 4.109128 4.056999 4.005748 4.928521 3.923586 0.000000 2.952890 3.465490 2.016466 4.855520 4.377017 3.862817 3.850227 3.099517 4.182639 4.739885 4.545521 4.339066 3.436314 4.288649 3.432790 0.990518 0.000000 3.052136 3.670440 2.080095 4.945780 5.379275 5.048424 4.652773 3.545924 5.149652 5.495195 4.858486 4.920757 4.847234 5.743933 4.689794 0.966066 1.560067 0.000000 3.985924 4.497022 3.314188 6.010417 4.683795 3.898434 3.698708 3.680515 4.593401 4.608823 5.495021 5.107702 2.799037 3.365078 2.934283 2.721896 1.739095 3.166737 0.000000 3.818356 4.156702 3.307659 5.575443 3.896606 3.040447 3.289213 3.415735 3.907959 4.105828 4.976938 4.485833 1.843150 2.417562 2.137363 3.023260 2.146741 3.684333 0.979857 0.000000 3.799374 4.471796 3.262240 6.218898 5.167715 4.338117 3.183084 3.347686 5.220695 4.125138 5.636940 5.381277 3.036636 3.559970 2.865280 2.967795 2.088400 3.266916 0.971485 1.525704 0.000000 3.556090 4.257433 3.822008 6.254717 5.784964 4.974162 1.462750 2.619970 6.287481 2.029409 5.451959 5.505324 3.633566 3.944372 2.754756 4.627930 4.203765 4.929793 3.738504 3.605580 2.933699 0.000000 3.514329 4.378080 3.404197 6.403009 5.957264 5.145819 2.328853 2.823849 6.254871 3.180114 5.729095 5.744239 3.804591 4.265845 3.134708 3.797106 3.283722 3.926712 2.834099 3.064086 1.902612 1.423623 0.000000 4.792208 5.370268 5.003319 7.256495 6.241956 5.338886 2.374688 3.813555 6.773770 2.680656 6.389917 6.285101 3.749741 3.708603 3.030659 5.646422 5.045378 6.010866 4.112227 3.869141 3.370495 1.415115 2.308529 0.000000 4.059545 4.813016 4.500425 6.811709 6.859228 6.134982 2.376976 3.236171 7.410705 2.553578 6.050296 6.304323 4.953426 5.270553 4.018324 5.469320 5.217751 5.615128 4.996540 4.958759 4.133668 1.413909 2.309158 2.300595 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:.9011,-.8832,1.5315;1.7647,-1.2772,1.1328;1.0661,.1112,1.7309;3.7658,-1.8028,1.0865;3.3486,-.1264,-1.5762;2.4235,.1777,-1.7165;-.8844,-1.0051,-.3381;.176,-.9444,.8223;3.8323,.6592,-1.2918;-.9017,-1.8906,-.7239;3.0139,-1.8512,.482;3.2201,-1.228,-.2607;.7232,.6504,-1.8786;.4014,.6911,-2.7882;.1344,.0132,-1.416;1.3425,1.5978,1.9639;.8231,2.0557,1.2556;.9602,1.8918,2.801;-.1454,2.6097,-.0783;.2165,2.0593,-.8036;-.9576,2.1367,.1676;-2.2334,-.4913,-.1016;-2.1101,.7052,.6599;-2.8878,-.1917,-1.32;-3.0192,-1.4172,.6226; 0.8409749 0.4247399 0.4114873 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= 1.81D-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 Closed 1 1 1 -860.075307193783 -860.075307194 1 8.572753482056e+02 -3.621902367710e+03 1.113233312639e+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= 3.45D+01 9.27D-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 1.38D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.26D-02 2.44D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-04 1.27D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.19D-07 4.29D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.78D-10 1.31D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-13 4.25D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.41D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.041 -0.650 93.287 1.116 -0.290 93.375 88.767 0.122 87.685 1.116 -0.013 88.683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4348.900S Tue Apr 25 14:18:42 2023 -24.64383 -24.63625 -24.63529 -19.17421 -19.13631 -19.13608 -19.13475 -19.13111 -19.12685 -19.12273 -6.85333 -1.19376 -1.15201 -1.14646 -1.07878 -1.02971 -1.02819 -1.02385 -1.01103 -1.00925 -1.00403 -0.57772 -0.57470 -0.57154 -0.54594 -0.54299 -0.54142 -0.53371 -0.53216 -0.52082 -0.49614 -0.49384 -0.44565 -0.43441 -0.42410 -0.41944 -0.41124 -0.40943 -0.40416 -0.39872 -0.39062 -0.38536 -0.37819 -0.36527 -0.36032 -0.34263 -0.33726 -0.33128 -0.32800 -0.32553 -0.32295 -0.00566 0.02193 0.02745 0.03027 0.04983 0.06623 0.07045 0.09209 0.09832 0.11069 0.11694 0.12730 0.13923 0.14093 0.14500 0.14784 0.15498 0.16224 0.17374 0.17427 0.17762 0.18785 0.20119 0.20604 0.20957 0.21683 0.21914 0.22417 0.23458 0.24001 0.24415 0.24944 0.25643 0.25917 0.26403 0.26828 0.27044 0.27499 0.28057 0.28696 0.29442 0.29965 0.30502 0.31091 0.31175 0.32151 0.32593 0.33730 0.34676 0.34899 0.36707 0.37575 0.38755 0.40291 0.41064 0.43283 0.44354 0.45024 0.47025 0.48328 0.49021 0.50243 0.51274 0.52448 0.53181 0.53872 0.54486 0.55804 0.56018 0.57930 0.58581 0.59732 0.61947 0.62456 0.63467 0.66470 0.67810 0.68263 0.70661 0.77814 0.90925 0.92779 0.95141 0.96537 0.96895 0.98359 0.99133 1.00011 1.01532 1.02815 1.04752 1.05437 1.06399 1.07915 1.08491 1.09519 1.09709 1.11319 1.11756 1.13077 1.16485 1.18200 1.19237 1.21043 1.23651 1.24243 1.26516 1.26994 1.28727 1.30990 1.32045 1.32525 1.34449 1.34554 1.35646 1.35724 1.36371 1.38061 1.38338 1.38823 1.40781 1.41306 1.42455 1.43006 1.44221 1.44478 1.45783 1.46062 1.48609 1.50114 1.51165 1.52421 1.54393 1.57937 1.58730 1.60668 1.61185 1.63527 1.64191 1.66062 1.68037 1.69637 1.72154 1.73420 1.76040 1.78501 1.81399 1.87871 1.90213 1.96108 1.98760 2.00911 2.01390 2.02986 2.04279 2.04975 2.08013 2.10323 2.19002 2.24874 2.25246 2.27599 2.29072 2.31715 2.35111 2.35804 2.39732 2.44801 2.46058 2.51301 2.57936 2.58555 2.60591 2.65457 2.69669 2.70700 2.72213 2.74457 2.74610 2.77421 2.80091 2.81609 2.83666 2.87602 3.08149 3.08607 3.10139 3.10369 3.12235 3.13779 3.14398 3.14807 3.15611 3.16818 3.17996 3.20100 3.21977 3.27807 3.29240 3.29780 3.30594 3.30879 3.33342 3.36293 3.49217 3.54362 3.67318 3.68967 3.70226 3.72652 3.75497 3.78499 3.80425 3.81272 3.81642 3.83793 3.85149 3.85236 3.87179 3.89508 3.90239 3.91162 3.92036 3.92460 3.93582 3.94373 3.96734 3.97466 4.10032 4.22752 4.24686 4.37450 4.64525 4.65534 4.96744 4.98135 5.00730 5.03355 5.07959 5.08621 5.15284 5.34057 5.36749 5.39271 5.40366 5.44002 5.46843 5.55794 5.64219 5.65549 5.66099 5.68058 5.69288 5.75393 5.76417 6.29968 6.31499 6.33617 6.38643 6.40874 6.43996 6.45152 6.56643 6.63553 14.54990 49.86461 49.88358 49.89997 49.91484 49.92642 49.94707 49.97162 66.82847 66.83920 66.84937 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 -0.701861 0.535377 0.498215 0.335534 -0.704936 0.403615 -0.848270 0.515441 0.308075 0.329865 -0.758036 0.444597 -0.735985 0.335824 0.411733 -0.739576 0.424203 0.333388 -0.664888 0.363170 0.293972 1.032592 -0.492953 -0.464766 -0.454328 -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 0.847171 0.006754 -0.518405 0.022095 0.011572 0.018015 -0.007747 1.032592 -0.492953 -0.464766 -0.454328 0.00000 4.34388073e+00 -5.86697771e-02 3.39915653e-01 9.50411216e+01 -6.50356785e-01 9.32872952e+01 1.11612921e+00 -2.90001992e-01 9.33752474e+01 -5.3531 -0.0002 0.0009 0.0010 8.7667 11.6855 21.1868 24.1984 39.4329 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 19.7498 23.4220 39.4156 45.9761 63.7313 66.1875 70.5474 96.0622 110.3832 143.3150 167.8623 196.1627 212.0732 223.6652 235.2024 246.9550 262.7571 288.6210 299.5214 310.1850 319.8523 350.2390 363.6845 369.1580 385.1625 412.1500 432.2189 442.9462 461.5598 493.4132 504.6975 518.8632 554.0693 560.0799 700.4786 726.0761 743.2746 784.2038 799.9872 823.5805 888.1967 918.9811 930.2535 974.5432 984.9112 1027.1524 1136.2921 1334.2487 1603.4337 1619.1056 1620.8354 1638.6350 1655.9133 1721.0020 1751.5718 2493.5055 2619.6675 2867.3582 3269.3579 3284.3469 3408.9787 3451.8628 3527.6502 3710.0294 3815.9224 3817.3532 3818.8620 3824.4945 3825.9690 6.3162 9.4612 5.8183 7.4439 6.7976 5.4968 7.0139 7.3927 6.1650 7.3859 6.6147 4.5458 4.9459 5.7598 5.4797 3.9476 1.0863 1.3037 4.3090 3.8064 2.4721 1.3912 2.0332 1.1667 1.7549 1.1362 1.1284 1.4475 1.1281 4.4814 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99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF106 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 51 791.3319232161 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) -0.0254127831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029526 0.000000 1.027527 1.665286 0.000000 3.041376 2.069502 3.371458 0.000000 4.027494 3.342379 4.025243 3.174027 0.000000 3.740710 3.266354 3.705568 3.685232 0.983803 0.000000 2.588164 3.042250 3.054748 4.928505 4.497010 3.773777 0.000000 1.016081 1.652540 1.652848 3.700390 4.060421 3.571548 1.573196 0.000000 4.352241 3.728685 4.133828 3.423805 0.965367 1.548127 5.091804 4.517649 0.000000 3.058056 3.306510 3.728960 5.007038 4.680140 4.039841 0.966001 2.108925 5.406883 0.000000 2.549949 1.521029 3.033861 0.965930 2.706158 3.049353 4.072517 2.998593 3.180941 4.097280 0.000000 2.951014 2.015517 3.224791 1.562988 1.720703 2.174898 4.111299 3.243402 2.236011 4.200338 0.991171 0.000000 3.743358 3.724060 3.665625 4.905850 2.754507 1.772216 2.774567 3.184007 3.163951 3.229601 4.132536 3.518636 0.000000 4.624740 4.594187 4.604373 5.705418 3.289827 2.345434 3.245489 3.970083 3.743119 3.553095 4.897212 4.244594 0.965694 0.000000 3.174801 3.289229 3.283398 4.769391 3.221164 2.314602 1.799075 2.434926 3.755916 2.275244 3.920431 3.520922 0.983247 1.553629 0.000000 2.556804 3.022307 1.529940 4.266877 4.419172 4.090271 4.127179 3.021008 4.204694 4.942602 4.109128 4.056999 4.005748 4.928521 3.923586 0.000000 2.952890 3.465490 2.016466 4.855520 4.377017 3.862817 3.850227 3.099517 4.182639 4.739885 4.545521 4.339066 3.436314 4.288649 3.432790 0.990518 0.000000 3.052136 3.670440 2.080095 4.945780 5.379275 5.048424 4.652773 3.545924 5.149652 5.495195 4.858486 4.920757 4.847234 5.743933 4.689794 0.966066 1.560067 0.000000 3.985924 4.497022 3.314188 6.010417 4.683795 3.898434 3.698708 3.680515 4.593401 4.608823 5.495021 5.107702 2.799037 3.365078 2.934283 2.721896 1.739095 3.166737 0.000000 3.818356 4.156702 3.307659 5.575443 3.896606 3.040447 3.289213 3.415735 3.907959 4.105828 4.976938 4.485833 1.843150 2.417562 2.137363 3.023260 2.146741 3.684333 0.979857 0.000000 3.799374 4.471796 3.262240 6.218898 5.167715 4.338117 3.183084 3.347686 5.220695 4.125138 5.636940 5.381277 3.036636 3.559970 2.865280 2.967795 2.088400 3.266916 0.971485 1.525704 0.000000 3.556090 4.257433 3.822008 6.254717 5.784964 4.974162 1.462750 2.619970 6.287481 2.029409 5.451959 5.505324 3.633566 3.944372 2.754756 4.627930 4.203765 4.929793 3.738504 3.605580 2.933699 0.000000 3.514329 4.378080 3.404197 6.403009 5.957264 5.145819 2.328853 2.823849 6.254871 3.180114 5.729095 5.744239 3.804591 4.265845 3.134708 3.797106 3.283722 3.926712 2.834099 3.064086 1.902612 1.423623 0.000000 4.792208 5.370268 5.003319 7.256495 6.241956 5.338886 2.374688 3.813555 6.773770 2.680656 6.389917 6.285101 3.749741 3.708603 3.030659 5.646422 5.045378 6.010866 4.112227 3.869141 3.370495 1.415115 2.308529 0.000000 4.059545 4.813016 4.500425 6.811709 6.859228 6.134982 2.376976 3.236171 7.410705 2.553578 6.050296 6.304323 4.953426 5.270553 4.018324 5.469320 5.217751 5.615128 4.996540 4.958759 4.133668 1.413909 2.309158 2.300595 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:.9011,-.8832,1.5315;1.7647,-1.2772,1.1328;1.0661,.1112,1.7309;3.7658,-1.8028,1.0865;3.3486,-.1264,-1.5762;2.4235,.1777,-1.7165;-.8844,-1.0051,-.3381;.176,-.9444,.8223;3.8323,.6592,-1.2918;-.9017,-1.8906,-.7239;3.0139,-1.8512,.482;3.2201,-1.228,-.2607;.7232,.6504,-1.8786;.4014,.6911,-2.7882;.1344,.0132,-1.416;1.3425,1.5978,1.9639;.8231,2.0557,1.2556;.9602,1.8918,2.801;-.1454,2.6097,-.0783;.2165,2.0593,-.8036;-.9576,2.1367,.1676;-2.2334,-.4913,-.1016;-2.1101,.7052,.6599;-2.8878,-.1917,-1.32;-3.0192,-1.4172,.6226; 0.8409749 0.4247399 0.4114873 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= 1.81D-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 Closed 1 1 1 -860.075307193775 -860.075307194 1 8.572753252344e+02 -3.621902360475e+03 1.113233328374e+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. PT72.200S Tue Apr 25 14:18:52 2023 -24.64383 -24.63625 -24.63529 -19.17421 -19.13631 -19.13608 -19.13475 -19.13111 -19.12685 -19.12273 -6.85333 -1.19376 -1.15201 -1.14646 -1.07878 -1.02971 -1.02819 -1.02385 -1.01103 -1.00925 -1.00403 -0.57772 -0.57470 -0.57154 -0.54594 -0.54298 -0.54142 -0.53371 -0.53216 -0.52082 -0.49614 -0.49384 -0.44565 -0.43441 -0.42410 -0.41944 -0.41124 -0.40943 -0.40416 -0.39872 -0.39062 -0.38536 -0.37819 -0.36527 -0.36032 -0.34263 -0.33726 -0.33128 -0.32800 -0.32553 -0.32295 -0.00566 0.02193 0.02745 0.03027 0.04983 0.06623 0.07045 0.09209 0.09832 0.11069 0.11694 0.12730 0.13923 0.14093 0.14500 0.14784 0.15498 0.16224 0.17374 0.17427 0.17762 0.18785 0.20119 0.20604 0.20957 0.21683 0.21914 0.22417 0.23458 0.24001 0.24415 0.24944 0.25643 0.25917 0.26403 0.26828 0.27044 0.27499 0.28057 0.28696 0.29442 0.29965 0.30502 0.31091 0.31175 0.32151 0.32593 0.33730 0.34676 0.34899 0.36707 0.37575 0.38755 0.40291 0.41064 0.43283 0.44354 0.45024 0.47025 0.48328 0.49021 0.50243 0.51274 0.52448 0.53181 0.53872 0.54486 0.55804 0.56018 0.57930 0.58581 0.59732 0.61947 0.62456 0.63467 0.66470 0.67810 0.68263 0.70661 0.77814 0.90925 0.92779 0.95141 0.96537 0.96895 0.98359 0.99133 1.00011 1.01532 1.02815 1.04752 1.05437 1.06399 1.07915 1.08491 1.09519 1.09709 1.11319 1.11756 1.13077 1.16485 1.18200 1.19237 1.21043 1.23651 1.24243 1.26516 1.26994 1.28727 1.30990 1.32045 1.32525 1.34449 1.34554 1.35646 1.35724 1.36371 1.38061 1.38338 1.38823 1.40781 1.41306 1.42455 1.43006 1.44221 1.44478 1.45783 1.46062 1.48609 1.50114 1.51165 1.52421 1.54393 1.57937 1.58730 1.60668 1.61185 1.63527 1.64191 1.66062 1.68037 1.69637 1.72154 1.73420 1.76040 1.78501 1.81399 1.87871 1.90213 1.96108 1.98760 2.00911 2.01390 2.02986 2.04279 2.04975 2.08013 2.10323 2.19002 2.24874 2.25246 2.27599 2.29072 2.31715 2.35111 2.35804 2.39732 2.44801 2.46058 2.51301 2.57936 2.58555 2.60591 2.65457 2.69669 2.70700 2.72214 2.74457 2.74610 2.77421 2.80091 2.81609 2.83666 2.87602 3.08149 3.08608 3.10139 3.10369 3.12235 3.13779 3.14398 3.14807 3.15611 3.16818 3.17996 3.20100 3.21977 3.27807 3.29240 3.29781 3.30594 3.30879 3.33342 3.36293 3.49217 3.54362 3.67318 3.68967 3.70226 3.72652 3.75497 3.78499 3.80425 3.81272 3.81642 3.83793 3.85149 3.85236 3.87179 3.89508 3.90239 3.91162 3.92036 3.92460 3.93582 3.94373 3.96734 3.97466 4.10032 4.22752 4.24686 4.37450 4.64525 4.65534 4.96745 4.98135 5.00730 5.03355 5.07959 5.08621 5.15284 5.34057 5.36749 5.39271 5.40366 5.44002 5.46843 5.55794 5.64219 5.65549 5.66100 5.68058 5.69288 5.75393 5.76416 6.29968 6.31499 6.33617 6.38643 6.40874 6.43996 6.45152 6.56643 6.63553 14.54990 49.86461 49.88358 49.89997 49.91484 49.92642 49.94707 49.97162 66.82847 66.83920 66.84937 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 -0.701863 0.535377 0.498215 0.335533 -0.704935 0.403615 -0.848271 0.515442 0.308074 0.329865 -0.758033 0.444596 -0.735984 0.335823 0.411733 -0.739574 0.424202 0.333387 -0.664889 0.363170 0.293972 1.032593 -0.492952 -0.464767 -0.454328 -0.00000 11.0410 -0.1491 0.8640 11.0758 -84.0399 -76.4683 -58.3869 -1.1454 7.7834 2.4998 -11.0749 -3.5033 14.5782 -1.1454 7.7834 2.4998 142.4201 -27.9611 9.9698 1.3761 21.4452 34.4615 8.6745 23.2578 3.4363 -24.8290 -1878.7980 -896.3812 -515.4582 -60.2156 107.3759 26.7111 37.3757 45.9674 29.7054 -473.0986 -498.8550 -195.8076 -70.8279 20.0399 3.8657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF106 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753072 RMSD=9.334e-09 Dipole=4.2479457,0.8819512,0.4067226 Quadrupole=-9.2916283,10.092964,-0.8013356,4.0103597,-0.9821114,-4.7141564 PG=C01 [X(B1F3H14O7)] 0 0.5965337094 1.7887265855 0.5933088641 0 1.4331706932 1.6194182308 1.1688933874 0 0.8729605218 1.736508724 -0.3949586309 0 3.3425687852 1.963800588 1.8889208032 0 3.3978683437 -1.0782932703 0.9850106539 0 2.5381703626 -1.4082867101 0.638757219 0 -1.0099630352 -0.1892758041 1.0463735567 0 -0.0619878888 1.0364420246 0.7745223855 0 3.9532879619 -0.9541927874 0.2052401048 0 -1.1090286249 -0.3257209116 1.9975447117 0 2.6496792652 1.3049243575 2.0260577854 0 3.004080345 0.4554135521 1.6584290853 0 0.9377325438 -1.9004310622 0.0581167375 0 0.7091209343 -2.8210539719 0.2390993568 0 0.2296179771 -1.3626865815 0.4778529742 0 1.3214979732 1.5999864387 -1.8512869203 0 0.9347360292 0.7366987995 -2.1450151364 0 0.9062508527 2.2748709873 -2.4039023936 0 0.174894715 -0.8062552173 -2.4026687476 0 0.5257485803 -1.3088765811 -1.6382126222 0 -0.7119438034 -0.5470644596 -2.1024670061 0 -2.2948454907 -0.2673147439 0.3516623178 0 -2.0844843652 0.1592324424 -0.990168289 0 -2.7889771431 -1.593276213 0.3371252067 0 -3.2596857835 0.5724709103 0.9541424052 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:.5965,1.7887,.5933;1.4332,1.6194,1.1689;.873,1.7365,-.395;3.3426,1.9638,1.8889;3.3979,-1.0783,.985;2.5382,-1.4083,.6388;-1.01,-.1893,1.0464;-.062,1.0364,.7745;3.9533,-.9542,.2052;-1.109,-.3257,1.9975;2.6497,1.3049,2.0261;3.0041,.4554,1.6584;.9377,-1.9004,.0581;.7091,-2.8211,.2391;.2296,-1.3627,.4779;1.3215,1.6,-1.8513;.9347,.7367,-2.145;.9063,2.2749,-2.4039;.1749,-.8063,-2.4027;.5257,-1.3089,-1.6382;-.7119,-.5471,-2.1025;-2.2948,-.2673,.3517;-2.0845,.1592,-.9902;-2.789,-1.5933,.3371;-3.2597,.5725,.9541; 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/ CONF106 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 51 791.3319232161 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) -0.0254127831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029526 0.000000 1.027527 1.665286 0.000000 3.041376 2.069502 3.371458 0.000000 4.027494 3.342379 4.025243 3.174027 0.000000 3.740710 3.266354 3.705568 3.685232 0.983803 0.000000 2.588164 3.042250 3.054748 4.928505 4.497010 3.773777 0.000000 1.016081 1.652540 1.652848 3.700390 4.060421 3.571548 1.573196 0.000000 4.352241 3.728685 4.133828 3.423805 0.965367 1.548127 5.091804 4.517649 0.000000 3.058056 3.306510 3.728960 5.007038 4.680140 4.039841 0.966001 2.108925 5.406883 0.000000 2.549949 1.521029 3.033861 0.965930 2.706158 3.049353 4.072517 2.998593 3.180941 4.097280 0.000000 2.951014 2.015517 3.224791 1.562988 1.720703 2.174898 4.111299 3.243402 2.236011 4.200338 0.991171 0.000000 3.743358 3.724060 3.665625 4.905850 2.754507 1.772216 2.774567 3.184007 3.163951 3.229601 4.132536 3.518636 0.000000 4.624740 4.594187 4.604373 5.705418 3.289827 2.345434 3.245489 3.970083 3.743119 3.553095 4.897212 4.244594 0.965694 0.000000 3.174801 3.289229 3.283398 4.769391 3.221164 2.314602 1.799075 2.434926 3.755916 2.275244 3.920431 3.520922 0.983247 1.553629 0.000000 2.556804 3.022307 1.529940 4.266877 4.419172 4.090271 4.127179 3.021008 4.204694 4.942602 4.109128 4.056999 4.005748 4.928521 3.923586 0.000000 2.952890 3.465490 2.016466 4.855520 4.377017 3.862817 3.850227 3.099517 4.182639 4.739885 4.545521 4.339066 3.436314 4.288649 3.432790 0.990518 0.000000 3.052136 3.670440 2.080095 4.945780 5.379275 5.048424 4.652773 3.545924 5.149652 5.495195 4.858486 4.920757 4.847234 5.743933 4.689794 0.966066 1.560067 0.000000 3.985924 4.497022 3.314188 6.010417 4.683795 3.898434 3.698708 3.680515 4.593401 4.608823 5.495021 5.107702 2.799037 3.365078 2.934283 2.721896 1.739095 3.166737 0.000000 3.818356 4.156702 3.307659 5.575443 3.896606 3.040447 3.289213 3.415735 3.907959 4.105828 4.976938 4.485833 1.843150 2.417562 2.137363 3.023260 2.146741 3.684333 0.979857 0.000000 3.799374 4.471796 3.262240 6.218898 5.167715 4.338117 3.183084 3.347686 5.220695 4.125138 5.636940 5.381277 3.036636 3.559970 2.865280 2.967795 2.088400 3.266916 0.971485 1.525704 0.000000 3.556090 4.257433 3.822008 6.254717 5.784964 4.974162 1.462750 2.619970 6.287481 2.029409 5.451959 5.505324 3.633566 3.944372 2.754756 4.627930 4.203765 4.929793 3.738504 3.605580 2.933699 0.000000 3.514329 4.378080 3.404197 6.403009 5.957264 5.145819 2.328853 2.823849 6.254871 3.180114 5.729095 5.744239 3.804591 4.265845 3.134708 3.797106 3.283722 3.926712 2.834099 3.064086 1.902612 1.423623 0.000000 4.792208 5.370268 5.003319 7.256495 6.241956 5.338886 2.374688 3.813555 6.773770 2.680656 6.389917 6.285101 3.749741 3.708603 3.030659 5.646422 5.045378 6.010866 4.112227 3.869141 3.370495 1.415115 2.308529 0.000000 4.059545 4.813016 4.500425 6.811709 6.859228 6.134982 2.376976 3.236171 7.410705 2.553578 6.050296 6.304323 4.953426 5.270553 4.018324 5.469320 5.217751 5.615128 4.996540 4.958759 4.133668 1.413909 2.309158 2.300595 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:.9011,-.8832,1.5315;1.7647,-1.2772,1.1328;1.0661,.1112,1.7309;3.7658,-1.8028,1.0865;3.3486,-.1264,-1.5762;2.4235,.1777,-1.7165;-.8844,-1.0051,-.3381;.176,-.9444,.8223;3.8323,.6592,-1.2918;-.9017,-1.8906,-.7239;3.0139,-1.8512,.482;3.2201,-1.228,-.2607;.7232,.6504,-1.8786;.4014,.6911,-2.7882;.1344,.0132,-1.416;1.3425,1.5978,1.9639;.8231,2.0557,1.2556;.9602,1.8918,2.801;-.1454,2.6097,-.0783;.2165,2.0593,-.8036;-.9576,2.1367,.1676;-2.2334,-.4913,-.1016;-2.1101,.7052,.6599;-2.8878,-.1917,-1.32;-3.0192,-1.4172,.6226; 0.8409749 0.4247399 0.4114873 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= 1.81D-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 Closed 1 1 1 -860.075307193775 -860.075307194 1 8.572753252344e+02 -3.621902360475e+03 1.113233328374e+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 7.8199 158.55 0.0409 0.000 51 52 0.67619 51 54 0.10210 -859.787931363 2 Singlet-A 7.8639 157.66 0.0124 0.000 49 52 0.68372 3 Singlet-A 7.9189 156.57 0.0540 0.000 48 52 -0.18590 50 52 0.63368 50 53 0.18733 4 Singlet-A 7.9631 155.70 0.0552 0.000 48 52 0.65315 50 52 0.18181 5 Singlet-A 8.2364 150.53 0.0700 0.000 47 52 0.66384 47 53 0.14652 6 Singlet-A 8.3756 148.03 0.0714 0.000 46 52 0.65347 46 53 0.12584 47 54 0.10260 49 53 0.10891 7 Singlet-A 8.7333 141.97 0.0262 0.000 50 52 -0.23631 50 53 0.57627 50 56 -0.26343 8 Singlet-A 8.7606 141.52 0.0136 0.000 46 52 -0.10335 49 53 0.39943 49 54 0.14051 51 52 -0.10894 51 53 0.36123 51 54 0.35669 9 Singlet-A 8.7748 141.30 0.0419 0.000 45 52 -0.12484 49 53 0.46838 49 54 0.15025 51 52 0.10287 51 53 -0.19217 51 54 -0.39267 10 Singlet-A 8.7796 141.22 0.0458 0.000 45 52 0.67739 11 Singlet-A 8.8162 140.63 0.0006 0.000 51 53 0.54194 51 54 -0.41606 12 Singlet-A 8.8965 139.36 0.0052 0.000 49 53 -0.25880 49 54 0.60240 49 55 -0.16427 13 Singlet-A 8.9365 138.74 0.0052 0.000 44 52 0.58408 44 53 -0.13085 48 53 0.26991 51 55 -0.20133 14 Singlet-A 8.9496 138.54 0.0059 0.000 48 53 0.30911 51 55 0.59842 15 Singlet-A 8.9625 138.34 0.0036 0.000 44 52 -0.33731 48 53 0.52851 51 55 -0.25124 16 Singlet-A 9.0164 137.51 0.0125 0.000 47 53 -0.11602 48 54 0.18829 48 55 0.15118 49 54 0.21143 49 55 0.56077 50 55 0.14514 17 Singlet-A 9.0390 137.17 0.0027 0.000 48 54 0.44077 48 55 0.39591 49 55 -0.19458 50 54 -0.13773 50 55 -0.17428 18 Singlet-A 9.0619 136.82 0.0335 0.000 46 53 -0.11780 46 56 0.10537 47 52 -0.16186 47 53 0.40329 47 55 0.12962 49 55 0.26701 50 55 -0.30502 50 57 -0.12800 19 Singlet-A 9.0798 136.55 0.0020 0.000 50 53 0.15340 50 54 0.65483 50 55 -0.11657 20 Singlet-A 9.1104 136.09 0.0063 0.000 46 54 0.12878 47 53 0.33913 47 54 0.19869 50 55 0.48865 PT3580.200S Tue Apr 25 14:26:23 2023 -24.64383 -24.63625 -24.63529 -19.17421 -19.13631 -19.13608 -19.13475 -19.13111 -19.12685 -19.12273 -6.85333 -1.19376 -1.15201 -1.14646 -1.07878 -1.02971 -1.02819 -1.02385 -1.01103 -1.00925 -1.00403 -0.57772 -0.57470 -0.57154 -0.54594 -0.54298 -0.54142 -0.53371 -0.53216 -0.52082 -0.49614 -0.49384 -0.44565 -0.43441 -0.42410 -0.41944 -0.41124 -0.40943 -0.40416 -0.39872 -0.39062 -0.38536 -0.37819 -0.36527 -0.36032 -0.34263 -0.33726 -0.33128 -0.32800 -0.32553 -0.32295 -0.00566 0.02193 0.02745 0.03027 0.04983 0.06623 0.07045 0.09209 0.09832 0.11069 0.11694 0.12730 0.13923 0.14093 0.14500 0.14784 0.15498 0.16224 0.17374 0.17427 0.17762 0.18785 0.20119 0.20604 0.20957 0.21683 0.21914 0.22417 0.23458 0.24001 0.24415 0.24944 0.25643 0.25917 0.26403 0.26828 0.27044 0.27499 0.28057 0.28696 0.29442 0.29965 0.30502 0.31091 0.31175 0.32151 0.32593 0.33730 0.34676 0.34899 0.36707 0.37575 0.38755 0.40291 0.41064 0.43283 0.44354 0.45024 0.47025 0.48328 0.49021 0.50243 0.51274 0.52448 0.53181 0.53872 0.54486 0.55804 0.56018 0.57930 0.58581 0.59732 0.61947 0.62456 0.63467 0.66470 0.67810 0.68263 0.70661 0.77814 0.90925 0.92779 0.95141 0.96537 0.96895 0.98359 0.99133 1.00011 1.01532 1.02815 1.04752 1.05437 1.06399 1.07915 1.08491 1.09519 1.09709 1.11319 1.11756 1.13077 1.16485 1.18200 1.19237 1.21043 1.23651 1.24243 1.26516 1.26994 1.28727 1.30990 1.32045 1.32525 1.34449 1.34554 1.35646 1.35724 1.36371 1.38061 1.38338 1.38823 1.40781 1.41306 1.42455 1.43006 1.44221 1.44478 1.45783 1.46062 1.48609 1.50114 1.51165 1.52421 1.54393 1.57937 1.58730 1.60668 1.61185 1.63527 1.64191 1.66062 1.68037 1.69637 1.72154 1.73420 1.76040 1.78501 1.81399 1.87871 1.90213 1.96108 1.98760 2.00911 2.01390 2.02986 2.04279 2.04975 2.08013 2.10323 2.19002 2.24874 2.25246 2.27599 2.29072 2.31715 2.35111 2.35804 2.39732 2.44801 2.46058 2.51301 2.57936 2.58555 2.60591 2.65457 2.69669 2.70700 2.72214 2.74457 2.74610 2.77421 2.80091 2.81609 2.83666 2.87602 3.08149 3.08608 3.10139 3.10369 3.12235 3.13779 3.14398 3.14807 3.15611 3.16818 3.17996 3.20100 3.21977 3.27807 3.29240 3.29781 3.30594 3.30879 3.33342 3.36293 3.49217 3.54362 3.67318 3.68967 3.70226 3.72652 3.75497 3.78499 3.80425 3.81272 3.81642 3.83793 3.85149 3.85236 3.87179 3.89508 3.90239 3.91162 3.92036 3.92460 3.93582 3.94373 3.96734 3.97466 4.10032 4.22752 4.24686 4.37450 4.64525 4.65534 4.96745 4.98135 5.00730 5.03355 5.07959 5.08621 5.15284 5.34057 5.36749 5.39271 5.40366 5.44002 5.46843 5.55794 5.64219 5.65549 5.66100 5.68058 5.69288 5.75393 5.76416 6.29968 6.31499 6.33617 6.38643 6.40874 6.43996 6.45152 6.56643 6.63553 14.54990 49.86461 49.88358 49.89997 49.91484 49.92642 49.94707 49.97162 66.82847 66.83920 66.84937 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 -0.701863 0.535377 0.498215 0.335533 -0.704935 0.403615 -0.848271 0.515442 0.308074 0.329865 -0.758033 0.444596 -0.735984 0.335823 0.411733 -0.739574 0.424202 0.333387 -0.664889 0.363170 0.293972 1.032593 -0.492952 -0.464767 -0.454328 -0.00000 11.0410 -0.1491 0.8640 11.0758 -84.0399 -76.4683 -58.3869 -1.1454 7.7834 2.4998 -11.0749 -3.5033 14.5782 -1.1454 7.7834 2.4998 142.4201 -27.9611 9.9698 1.3761 21.4452 34.4615 8.6745 23.2578 3.4363 -24.8290 -1878.7980 -896.3812 -515.4582 -60.2156 107.3759 26.7111 37.3757 45.9674 29.7054 -473.0986 -498.8550 -195.8076 -70.8279 20.0399 3.8657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF106 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753072 RMSD=9.334e-09 PG=C01 [X(B1F3H14O7)] 0 0.5965337094 1.7887265855 0.5933088641 0 1.4331706932 1.6194182308 1.1688933874 0 0.8729605218 1.736508724 -0.3949586309 0 3.3425687852 1.963800588 1.8889208032 0 3.3978683437 -1.0782932703 0.9850106539 0 2.5381703626 -1.4082867101 0.638757219 0 -1.0099630352 -0.1892758041 1.0463735567 0 -0.0619878888 1.0364420246 0.7745223855 0 3.9532879619 -0.9541927874 0.2052401048 0 -1.1090286249 -0.3257209116 1.9975447117 0 2.6496792652 1.3049243575 2.0260577854 0 3.004080345 0.4554135521 1.6584290853 0 0.9377325438 -1.9004310622 0.0581167375 0 0.7091209343 -2.8210539719 0.2390993568 0 0.2296179771 -1.3626865815 0.4778529742 0 1.3214979732 1.5999864387 -1.8512869203 0 0.9347360292 0.7366987995 -2.1450151364 0 0.9062508527 2.2748709873 -2.4039023936 0 0.174894715 -0.8062552173 -2.4026687476 0 0.5257485803 -1.3088765811 -1.6382126222 0 -0.7119438034 -0.5470644596 -2.1024670061 0 -2.2948454907 -0.2673147439 0.3516623178 0 -2.0844843652 0.1592324424 -0.990168289 0 -2.7889771431 -1.593276213 0.3371252067 0 -3.2596857835 0.5724709103 0.9541424052 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:.5965,1.7887,.5933;1.4332,1.6194,1.1689;.873,1.7365,-.395;3.3426,1.9638,1.8889;3.3979,-1.0783,.985;2.5382,-1.4083,.6388;-1.01,-.1893,1.0464;-.062,1.0364,.7745;3.9533,-.9542,.2052;-1.109,-.3257,1.9975;2.6497,1.3049,2.0261;3.0041,.4554,1.6584;.9377,-1.9004,.0581;.7091,-2.8211,.2391;.2296,-1.3627,.4779;1.3215,1.6,-1.8513;.9347,.7367,-2.145;.9063,2.2749,-2.4039;.1749,-.8063,-2.4027;.5257,-1.3089,-1.6382;-.7119,-.5471,-2.1025;-2.2948,-.2673,.3517;-2.0845,.1592,-.9902;-2.789,-1.5933,.3371;-3.2597,.5725,.9541; 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/ CONF106 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 51 791.3319232161 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) -0.0254127831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.029526 0.000000 1.027527 1.665286 0.000000 3.041376 2.069502 3.371458 0.000000 4.027494 3.342379 4.025243 3.174027 0.000000 3.740710 3.266354 3.705568 3.685232 0.983803 0.000000 2.588164 3.042250 3.054748 4.928505 4.497010 3.773777 0.000000 1.016081 1.652540 1.652848 3.700390 4.060421 3.571548 1.573196 0.000000 4.352241 3.728685 4.133828 3.423805 0.965367 1.548127 5.091804 4.517649 0.000000 3.058056 3.306510 3.728960 5.007038 4.680140 4.039841 0.966001 2.108925 5.406883 0.000000 2.549949 1.521029 3.033861 0.965930 2.706158 3.049353 4.072517 2.998593 3.180941 4.097280 0.000000 2.951014 2.015517 3.224791 1.562988 1.720703 2.174898 4.111299 3.243402 2.236011 4.200338 0.991171 0.000000 3.743358 3.724060 3.665625 4.905850 2.754507 1.772216 2.774567 3.184007 3.163951 3.229601 4.132536 3.518636 0.000000 4.624740 4.594187 4.604373 5.705418 3.289827 2.345434 3.245489 3.970083 3.743119 3.553095 4.897212 4.244594 0.965694 0.000000 3.174801 3.289229 3.283398 4.769391 3.221164 2.314602 1.799075 2.434926 3.755916 2.275244 3.920431 3.520922 0.983247 1.553629 0.000000 2.556804 3.022307 1.529940 4.266877 4.419172 4.090271 4.127179 3.021008 4.204694 4.942602 4.109128 4.056999 4.005748 4.928521 3.923586 0.000000 2.952890 3.465490 2.016466 4.855520 4.377017 3.862817 3.850227 3.099517 4.182639 4.739885 4.545521 4.339066 3.436314 4.288649 3.432790 0.990518 0.000000 3.052136 3.670440 2.080095 4.945780 5.379275 5.048424 4.652773 3.545924 5.149652 5.495195 4.858486 4.920757 4.847234 5.743933 4.689794 0.966066 1.560067 0.000000 3.985924 4.497022 3.314188 6.010417 4.683795 3.898434 3.698708 3.680515 4.593401 4.608823 5.495021 5.107702 2.799037 3.365078 2.934283 2.721896 1.739095 3.166737 0.000000 3.818356 4.156702 3.307659 5.575443 3.896606 3.040447 3.289213 3.415735 3.907959 4.105828 4.976938 4.485833 1.843150 2.417562 2.137363 3.023260 2.146741 3.684333 0.979857 0.000000 3.799374 4.471796 3.262240 6.218898 5.167715 4.338117 3.183084 3.347686 5.220695 4.125138 5.636940 5.381277 3.036636 3.559970 2.865280 2.967795 2.088400 3.266916 0.971485 1.525704 0.000000 3.556090 4.257433 3.822008 6.254717 5.784964 4.974162 1.462750 2.619970 6.287481 2.029409 5.451959 5.505324 3.633566 3.944372 2.754756 4.627930 4.203765 4.929793 3.738504 3.605580 2.933699 0.000000 3.514329 4.378080 3.404197 6.403009 5.957264 5.145819 2.328853 2.823849 6.254871 3.180114 5.729095 5.744239 3.804591 4.265845 3.134708 3.797106 3.283722 3.926712 2.834099 3.064086 1.902612 1.423623 0.000000 4.792208 5.370268 5.003319 7.256495 6.241956 5.338886 2.374688 3.813555 6.773770 2.680656 6.389917 6.285101 3.749741 3.708603 3.030659 5.646422 5.045378 6.010866 4.112227 3.869141 3.370495 1.415115 2.308529 0.000000 4.059545 4.813016 4.500425 6.811709 6.859228 6.134982 2.376976 3.236171 7.410705 2.553578 6.050296 6.304323 4.953426 5.270553 4.018324 5.469320 5.217751 5.615128 4.996540 4.958759 4.133668 1.413909 2.309158 2.300595 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:.9011,-.8832,1.5315;1.7647,-1.2772,1.1328;1.0661,.1112,1.7309;3.7658,-1.8028,1.0865;3.3486,-.1264,-1.5762;2.4235,.1777,-1.7165;-.8844,-1.0051,-.3381;.176,-.9444,.8223;3.8323,.6592,-1.2918;-.9017,-1.8906,-.7239;3.0139,-1.8512,.482;3.2201,-1.228,-.2607;.7232,.6504,-1.8786;.4014,.6911,-2.7882;.1344,.0132,-1.416;1.3425,1.5978,1.9639;.8231,2.0557,1.2556;.9602,1.8918,2.801;-.1454,2.6097,-.0783;.2165,2.0593,-.8036;-.9576,2.1367,.1676;-2.2334,-.4913,-.1016;-2.1101,.7052,.6599;-2.8878,-.1917,-1.32;-3.0192,-1.4172,.6226; 0.8409749 0.4247399 0.4114873 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= 5.79D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080741138992 -860.098083422061 -0.017342283069 -860.115719768273 -0.017636346213 -860.115855021519 -0.000135253245 -860.115863596983 -0.000008575464 -860.115864466082 -0.000000869099 -860.115864490347 -0.000000024264 -860.115864500204 -0.000000009857 -860.115864500211 -0.000000000008 -860.115864500230 -0.000000000018 -860.115864500 10 8.571587669674e+02 -3.622153556307e+03 1.113560525167e+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. PT1493.100S Tue Apr 25 14:29:31 2023 -24.64201 -24.63445 -24.63344 -19.17363 -19.13596 -19.13584 -19.13442 -19.12918 -19.12671 -19.12252 -6.84307 -1.19001 -1.14902 -1.14342 -1.07773 -1.02866 -1.02711 -1.02251 -1.00910 -1.00805 -1.00282 -0.57562 -0.57325 -0.56949 -0.54480 -0.54183 -0.54019 -0.53260 -0.53032 -0.51825 -0.49321 -0.49094 -0.44495 -0.43388 -0.42382 -0.41877 -0.41054 -0.40823 -0.40390 -0.39880 -0.39038 -0.38465 -0.37772 -0.36452 -0.35931 -0.34277 -0.33736 -0.33134 -0.32748 -0.32581 -0.32312 -0.00640 0.02141 0.02675 0.02964 0.04868 0.06393 0.06860 0.08956 0.09666 0.10838 0.11474 0.12411 0.13668 0.13733 0.14150 0.14500 0.15095 0.15943 0.16722 0.17005 0.17349 0.18373 0.19620 0.20268 0.20671 0.21322 0.21547 0.22002 0.22622 0.23008 0.23629 0.24166 0.24785 0.25044 0.25646 0.25944 0.26465 0.26938 0.27414 0.27918 0.28637 0.29128 0.29713 0.30330 0.30784 0.30930 0.31445 0.32203 0.33417 0.34356 0.36025 0.37165 0.37479 0.38780 0.40225 0.41196 0.41798 0.42684 0.44165 0.45196 0.46523 0.46929 0.47373 0.48705 0.49349 0.49887 0.51109 0.51698 0.52588 0.53207 0.53573 0.54563 0.55386 0.56372 0.57587 0.58162 0.58927 0.59128 0.60731 0.60882 0.61471 0.63032 0.63617 0.64840 0.66187 0.67877 0.68090 0.69301 0.70492 0.72742 0.73026 0.74562 0.75370 0.77724 0.78177 0.79192 0.80742 0.81974 0.83146 0.83631 0.84936 0.85518 0.87389 0.87852 0.88548 0.90289 0.91310 0.91613 0.94016 0.94204 0.94985 0.96112 0.96927 0.97377 0.98831 0.99708 1.00400 1.01443 1.02253 1.02550 1.04244 1.04657 1.05311 1.05834 1.06208 1.06901 1.08443 1.09679 1.10644 1.10899 1.12192 1.13558 1.13991 1.14451 1.15183 1.15505 1.16864 1.18108 1.18596 1.19504 1.20913 1.21516 1.21789 1.24070 1.25574 1.25936 1.27545 1.28351 1.29110 1.29726 1.30145 1.30902 1.31402 1.32527 1.32877 1.33846 1.34294 1.34932 1.36333 1.36843 1.38523 1.39816 1.40398 1.40742 1.41566 1.41768 1.42879 1.44256 1.45362 1.46217 1.47423 1.48284 1.50397 1.51363 1.53034 1.54881 1.55982 1.56593 1.57376 1.58689 1.59842 1.60939 1.61564 1.63670 1.64044 1.64289 1.65779 1.67757 1.70136 1.70979 1.73021 1.73623 1.74171 1.75866 1.76370 1.79160 1.80763 1.84007 1.85722 1.86758 1.87841 1.90582 1.92947 1.96722 1.97175 2.01444 2.03337 2.05638 2.09400 2.12430 2.19124 2.19629 2.21575 2.23826 2.25906 2.26872 2.28530 2.30316 2.30902 2.33429 2.38059 2.41369 2.53832 2.55742 2.60427 2.66071 2.69105 2.70831 2.72290 2.74565 2.76791 2.78885 2.80991 2.82176 2.82940 2.83648 2.84144 2.86543 2.90444 2.93700 2.94367 2.96750 3.06085 3.09359 3.11653 3.14496 3.15414 3.17172 3.19328 3.21746 3.23733 3.24474 3.26442 3.28225 3.30306 3.30986 3.32942 3.34113 3.34688 3.36609 3.38439 3.40656 3.41408 3.43344 3.44688 3.45612 3.47110 3.47680 3.48784 3.49293 3.50560 3.53953 3.56523 3.57227 3.58368 3.60309 3.60986 3.62866 3.64517 3.77875 3.82307 3.83866 3.85635 3.86206 3.93315 3.95034 3.96722 4.01323 4.02432 4.03752 4.05216 4.08984 4.10544 4.10969 4.13199 4.15750 4.17214 4.18918 4.20214 4.21332 4.26202 4.29870 4.31755 4.32173 4.34679 4.35522 4.37036 4.39112 4.47400 4.62134 4.62591 4.63518 4.63858 4.64207 4.64835 4.66575 4.67458 4.68138 4.69244 4.69376 4.71400 4.73680 4.74824 4.76585 4.78887 4.82401 4.83948 4.85122 4.86204 4.87872 4.88497 4.90147 4.91159 4.91751 4.93762 4.96845 4.97318 5.02367 5.04015 5.05164 5.07433 5.08539 5.10222 5.11299 5.13594 5.14535 5.16041 5.17245 5.18671 5.19246 5.21336 5.23229 5.26260 5.26948 5.27262 5.29269 5.29860 5.30090 5.31311 5.33612 5.34434 5.36408 5.38587 5.39402 5.40481 5.42656 5.43902 5.44954 5.45694 5.46724 5.46916 5.49068 5.49652 5.54309 5.55106 5.56014 5.58283 5.58930 5.60378 5.61151 5.61824 5.63021 5.64030 5.66688 5.68000 5.70774 5.71040 5.71636 5.77108 5.78399 5.81180 5.82339 5.85584 5.88970 5.90938 5.93829 5.96756 5.97490 6.11317 6.37164 6.40493 6.45954 6.49694 6.51730 6.56910 6.65288 6.65534 6.65828 6.66261 6.66983 6.71447 6.71934 6.74088 6.74785 6.76615 6.80361 6.87328 6.88478 6.90024 6.93330 6.94820 6.94933 6.98280 6.99620 7.00234 7.00308 7.02280 7.03893 7.05869 7.07975 7.10502 7.12778 7.14203 7.15512 7.22743 7.34879 7.35197 7.38032 7.41077 7.43299 7.65615 8.04140 8.05913 14.37712 14.38142 14.39195 14.39450 14.39900 14.40188 14.40646 14.41106 14.41572 14.42630 14.43249 14.43579 14.44078 14.45071 14.45616 14.46707 14.48547 14.49643 14.51361 14.54851 14.59687 14.66640 14.66915 14.66991 14.67726 14.69164 14.70394 14.85800 14.88672 14.99679 15.03678 15.04139 15.06310 15.06632 15.09298 15.98700 19.33281 19.34575 19.35352 19.36488 19.37753 19.38377 19.39776 19.40261 19.44825 19.45914 19.47445 19.55261 19.57139 19.61902 19.63981 49.99303 50.01391 50.02615 50.05195 50.06028 50.06818 50.17139 66.99180 67.06560 67.07270 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 -0.932123 0.646139 0.626813 0.302564 -0.779770 0.491189 -1.073244 0.679798 0.286754 0.316234 -0.835574 0.524974 -0.784658 0.295486 0.495682 -0.826280 0.511373 0.303591 -0.769896 0.410670 0.332905 1.284108 -0.498899 -0.477486 -0.530350 -0.00000 11.1317 -0.1799 0.9120 11.1704 -83.3435 -75.3445 -57.9626 -1.3593 7.5073 2.4632 -11.1266 -3.1277 14.2543 -1.3593 7.5073 2.4632 142.1381 -26.8410 10.1461 2.5654 20.5838 33.6232 9.5358 22.6042 3.5459 -24.1267 -1869.7381 -882.6113 -513.2777 -61.4758 102.6621 24.1368 36.1607 44.7081 29.3825 -469.0890 -493.5697 -195.4055 -67.8806 19.9177 3.1351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF106 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1158645 RMSD=2.534e-09 Dipole=4.2797854,0.9076726,0.4166977 Quadrupole=-9.3299502,9.8671734,-0.5372232,3.8604493,-0.8229133,-4.5468792 PG=C01 [X(B1F3H14O7)] 0 0.5965337094 1.7887265855 0.5933088641 0 1.4331706932 1.6194182308 1.1688933874 0 0.8729605218 1.736508724 -0.3949586309 0 3.3425687852 1.963800588 1.8889208032 0 3.3978683437 -1.0782932703 0.9850106539 0 2.5381703626 -1.4082867101 0.638757219 0 -1.0099630352 -0.1892758041 1.0463735567 0 -0.0619878888 1.0364420246 0.7745223855 0 3.9532879619 -0.9541927874 0.2052401048 0 -1.1090286249 -0.3257209116 1.9975447117 0 2.6496792652 1.3049243575 2.0260577854 0 3.004080345 0.4554135521 1.6584290853 0 0.9377325438 -1.9004310622 0.0581167375 0 0.7091209343 -2.8210539719 0.2390993568 0 0.2296179771 -1.3626865815 0.4778529742 0 1.3214979732 1.5999864387 -1.8512869203 0 0.9347360292 0.7366987995 -2.1450151364 0 0.9062508527 2.2748709873 -2.4039023936 0 0.174894715 -0.8062552173 -2.4026687476 0 0.5257485803 -1.3088765811 -1.6382126222 0 -0.7119438034 -0.5470644596 -2.1024670061 0 -2.2948454907 -0.2673147439 0.3516623178 0 -2.0844843652 0.1592324424 -0.990168289 0 -2.7889771431 -1.593276213 0.3371252067 0 -3.2596857835 0.5724709103 0.9541424052