Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF21 gas EM64L-G16RevC.01 24-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 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:.8315,1.4089,1.4509;1.7017,.8733,1.0403;.6213,2.1684,.8102;2.6069,.4552,-.5175;1.4725,1.0916,-2.0215;.7316,.4791,-1.8615;-1.1996,-.1345,1.0311;.0334,.7932,1.3794;1.6785,1.0389,-2.9566;-1.9478,.0231,1.6152;2.7022,.2429,.4256;2.61,-.754,.5082;-.1926,-2.7465,1.3019;-.5818,-1.8546,1.3305;-.6948,-3.1976,.6188;.2104,3.0586,-.4276;.7033,2.6328,-1.1502;-.7109,2.8287,-.6;2.3464,-2.3136,.6279;2.8777,-2.7635,1.2868;1.4043,-2.5218,.8444;-1.648,-.1564,-.3934;-.5021,-.5067,-1.1505;-2.6387,-1.0941,-.5653;-2.084,1.1116,-.783; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071791/Gau-3676.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071791/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF21/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF21 gas 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 1 1 1 2 3 4 5 5 6 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 23 8 10 22 12 19 14 15 21 17 18 20 21 23 24 25 1.1013 1.0156 1.0105 1.3327 1.5791 0.9714 0.9745 0.959 1.7318 1.5819 0.9622 1.4935 1.0045 1.5863 0.9735 0.9604 1.6763 0.9729 0.965 0.9586 0.9888 1.4174 1.3748 1.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 106.9743 107.5421 104.3335 106.7854 112.1087 116.9127 110.3574 105.7124 111.2587 106.7234 104.0166 105.4273 111.5278 101.7435 104.7275 104.2866 114.9141 112.4487 106.1886 105.6835 110.2202 110.2779 110.3147 109.1336 111.0695 130.8873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 11 13 1 1 5 1 11 13 2 3 6 8 12 21 2 3 6 8 12 21 11 16 23 7 19 19 11 16 23 7 19 19 5 4 1 5 6 1 5 4 1 5 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7521 165.3049 171.5921 176.8659 175.2428 180.7104 168.2837 181.9737 182.2513 183.1695 177.5094 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 2 2 3 3 3 3 8 8 2 2 8 8 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 23 24 25 23 24 25 20 21 20 21 12 20 12 20 6 6 6 157.3368 -74.6745 -91.5608 36.4279 -24.9722 -139.3186 85.1775 -29.1689 16.8688 123.4053 -93.5326 13.0039 -128.0993 55.1991 174.3888 -62.6199 -175.1175 -55.9278 67.0635 -102.0122 19.2903 144.4737 -94.2239 2.5337 127.2673 114.7242 -120.5421 -89.4038 151.4691 29.1796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 822.7279661888 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= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 40 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00190 0.00305 0.00569 0.00613 0.00708 0.00909 0.01064 0.01612 0.01889 0.02170 0.02425 0.02679 0.02994 0.03185 0.03407 0.03965 0.04188 0.04574 0.05188 0.05297 0.05841 0.06083 0.06340 0.07144 0.07413 0.07756 0.08320 0.08818 0.09166 0.10022 0.10817 0.11140 0.11783 0.12143 0.13582 0.14501 0.15658 0.15977 0.16028 0.17435 0.18006 0.19582 0.20907 0.21957 0.25509 0.31702 0.33036 0.38691 0.39898 0.43184 0.44177 0.45997 0.46848 0.49529 0.51799 0.52679 0.52955 0.53774 0.54465 0.55081 0.55352 0.55599 0.55832 0.56731 0.75032 0.86612 2.11647 3.72493 -4.60153417e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.02199 1.93148 1.91539 2.66080 2.96055 1.84166 1.84882 1.81856 3.27751 2.99923 1.82125 2.81931 1.87543 3.15786 1.84717 1.81984 3.25049 1.84006 1.83850 1.81624 1.86556 2.70234 2.60600 2.67819 1.84223 1.88262 1.83263 1.86739 2.01045 1.96291 1.92215 1.85292 1.96023 1.87221 1.82685 1.90303 2.02074 1.81703 1.78416 1.82164 2.15276 1.95795 1.86874 1.83600 1.93138 1.91972 1.93908 1.89194 1.94250 2.35694 3.02194 2.99943 2.80921 2.98164 3.04574 3.00584 3.12714 2.95778 3.15462 3.18717 3.25058 3.16886 2.65890 -1.41783 -1.70990 0.49655 -0.49268 -2.51529 1.43036 -0.59225 0.25077 2.11359 -1.68263 0.18019 -2.32364 1.07300 -3.11451 -0.96106 -2.94210 -0.84642 1.30702 -1.74045 0.51240 2.55788 -1.47246 -0.14760 2.24249 1.88108 -2.01202 -1.63939 2.55322 0.41358 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00013 0.00000 0.00000 0.00000 0.00006 -0.00022 0.00000 0.00001 -0.00001 0.00008 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00006 -0.00001 -0.00002 0.00007 -0.00002 0.00004 0.00011 0.00003 0.00001 0.00011 0.00004 0.00010 0.00000 -0.00000 -0.00005 -0.00015 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00023 -0.00008 -0.00003 0.00015 0.00001 -0.00000 -0.00006 0.00002 -0.00008 0.00009 -0.00011 0.00006 0.00013 -0.00024 -0.00019 -0.00026 -0.00020 -0.00021 -0.00031 -0.00019 -0.00029 0.00008 0.00009 0.00010 0.00011 -0.00029 0.00036 0.00037 0.00036 0.00037 0.00038 0.00036 0.00057 0.00030 0.00045 0.00019 -0.00027 -0.00047 -0.00019 -0.00039 0.00028 0.00029 0.00029 0.00015 -0.00008 -0.00002 -0.00034 0.00039 0.00002 -0.00001 -0.00000 0.00008 0.00004 -0.00000 0.00003 0.00003 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00008 0.00011 -0.00000 -0.00005 0.00006 0.00006 -0.00005 -0.00012 0.00002 -0.00016 0.00002 -0.00005 0.00000 -0.00003 0.00002 -0.00007 0.00004 0.00004 -0.00006 0.00014 -0.00029 -0.00029 -0.00003 -0.00009 -0.00009 0.00005 0.00000 0.00014 0.00005 0.00010 -0.00015 0.00029 0.00029 0.00030 0.00030 -0.00016 -0.00018 -0.00012 -0.00014 -0.00005 -0.00008 -0.00005 -0.00008 -0.00008 0.00001 -0.00009 -0.00004 0.00005 -0.00005 -0.00001 0.00027 0.00003 0.00036 0.00011 0.00017 -0.00016 0.00020 -0.00012 -0.00033 -0.00026 -0.00029 0.00016 -0.00012 0.00003 -0.00035 0.00052 0.00002 -0.00001 0.00000 0.00013 -0.00018 -0.00000 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 -0.00003 0.00002 0.00005 0.00001 0.00000 0.00007 -0.00002 -0.00004 0.00022 0.00003 -0.00004 0.00017 0.00010 0.00005 -0.00012 0.00002 -0.00021 -0.00013 -0.00005 0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00029 0.00006 -0.00032 -0.00013 -0.00002 -0.00009 -0.00016 0.00007 -0.00008 0.00023 -0.00006 0.00016 -0.00003 0.00004 0.00010 0.00004 0.00009 -0.00037 -0.00049 -0.00031 -0.00043 0.00003 0.00001 0.00005 0.00004 -0.00036 0.00037 0.00028 0.00031 0.00041 0.00032 0.00035 0.00084 0.00033 0.00081 0.00030 -0.00010 -0.00062 0.00001 -0.00052 -0.00006 0.00003 0.00000 2.02215 1.93136 1.91542 2.66045 2.96106 1.84168 1.84882 1.81856 3.27764 2.99904 1.82125 2.81935 1.87545 3.15785 1.84717 1.81985 3.25052 1.84005 1.83849 1.81625 1.86557 2.70238 2.60602 2.67813 1.84220 1.88264 1.83268 1.86740 2.01046 1.96298 1.92212 1.85288 1.96045 1.87224 1.82680 1.90320 2.02083 1.81707 1.78404 1.82166 2.15254 1.95782 1.86869 1.83602 1.93133 1.91975 1.93902 1.89197 1.94254 2.35665 3.02200 2.99911 2.80908 2.98161 3.04564 3.00568 3.12720 2.95771 3.15485 3.18711 3.25075 3.16883 2.65895 -1.41773 -1.70986 0.49665 -0.49305 -2.51578 1.43005 -0.59267 0.25080 2.11361 -1.68258 0.18023 -2.32401 1.07337 -3.11422 -0.96075 -2.94169 -0.84610 1.30737 -1.73962 0.51272 2.55869 -1.47216 -0.14770 2.24186 1.88109 -2.01254 -1.63944 2.55325 0.41359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000011 0.000900 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.300745e-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 1 1 1 2 3 4 5 5 6 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 23 8 10 22 12 19 14 15 21 17 18 20 21 23 24 25 1.07 1.0221 1.0136 1.408 1.5667 0.9746 0.9784 0.9623 1.7344 1.5871 0.9638 1.4919 0.9924 1.6711 0.9775 0.963 1.7201 0.9737 0.9729 0.9611 0.9872 1.43 1.379 1.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 105.5518 107.866 105.0022 106.9934 115.1905 112.4666 110.1309 106.1644 112.3127 107.2698 104.6705 109.0354 115.7796 104.1081 102.2251 104.3721 123.3438 112.1824 107.0709 105.1951 110.6598 109.9917 111.1013 108.4002 111.2971 135.0428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 5 1 11 13 1 1 5 1 11 2 3 6 8 12 21 2 3 6 8 12 11 16 23 7 19 19 11 16 23 7 19 5 4 1 5 6 1 5 4 1 5 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8548 160.9558 170.8351 174.5078 172.2221 179.1719 169.4685 180.7463 182.6116 186.2448 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 2 2 3 3 3 3 8 8 2 2 8 8 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 23 24 25 23 24 25 20 21 20 21 12 20 12 20 6 6 152.3439 -81.2359 -97.9699 28.4503 -28.2284 -144.1153 81.9537 -33.9332 14.3679 121.0999 -96.4078 10.3242 -133.135 61.4783 -178.448 -55.0648 -168.5702 -48.4965 74.8866 -99.7207 29.3581 146.5555 -84.3657 -8.4568 128.485 107.7779 -115.2804 -93.9301 146.2888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271338807 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:.8315,1.4089,1.4509;1.7017,.8733,1.0403;.6214,2.1684,.8102;2.6069,.4552,-.5175;1.4725,1.0916,-2.0214;.7316,.4791,-1.8615;-1.1996,-.1345,1.0311;.0334,.7932,1.3794;1.6785,1.0388,-2.9566;-1.9478,.0231,1.6152;2.7022,.2429,.4256;2.61,-.754,.5082;-.1926,-2.7465,1.3019;-.5818,-1.8546,1.3305;-.6949,-3.1976,.6188;.2104,3.0586,-.4276;.7033,2.6328,-1.1502;-.7109,2.8288,-.6;2.3464,-2.3136,.6279;2.8777,-2.7635,1.2868;1.4043,-2.5218,.8444;-1.648,-.1564,-.3934;-.5021,-.5067,-1.1505;-2.6387,-1.0941,-.5653;-2.084,1.1116,-.783; 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0.7311044 0.6371962 0.4437704 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= 1.43D-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 7.07226533e-01 -8.53914776e-01 1.65705057e-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 0.000356790 0.001435075 0.001468301 -0.001694605 0.001139551 0.000605014 0.000454571 -0.001048806 0.001286290 -0.000218419 0.000655154 -0.002658535 0.002415439 0.002689131 0.004205648 -0.003442929 -0.003224851 -0.000099043 0.002262286 -0.000849890 0.003573612 -0.000911968 -0.000698898 -0.000699910 0.000936439 -0.000095569 -0.003235420 -0.001862792 -0.000054221 0.000087986 0.002028174 -0.000700033 -0.000307299 0.000470224 0.001063956 -0.000588754 0.002499040 -0.001410846 0.001036566 -0.002318544 0.004126374 -0.000483114 -0.002396791 -0.002202026 -0.002042346 0.001428657 0.001293638 0.001197945 0.001173213 -0.000698947 -0.002526728 -0.004849092 -0.001199333 -0.001488204 0.001236938 0.001276984 -0.001363785 0.002175790 -0.002642191 0.001884540 -0.001590585 -0.001289627 0.000836483 -0.001658674 -0.000761610 0.002527322 0.008097575 -0.001021417 -0.002533464 -0.005260920 -0.006220862 0.000180812 0.000670181 0.010439264 -0.000863917 0.010439264 0.002545179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032289259407 -860.032290587083 -0.000001327676 -860.032290578081 0.000000009002 -860.032290608200 -0.000000030120 -860.032290608328 -0.000000000128 -860.032290608383 -0.000000000055 -860.032290608415 -0.000000000032 -860.032290608 7 8.574099946901e+02 -3.680467427227e+03 1.142814326424e+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) PT17996.400S Mon Apr 24 22:26:03 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 -0.669791 0.474703 0.408804 0.325805 -0.664220 0.297157 -0.878136 0.467576 0.316763 0.293004 -0.657244 0.452572 -0.621462 0.365159 0.266800 -0.571094 0.335592 0.291514 -0.720947 0.280785 0.445669 0.867807 -0.400427 -0.324922 -0.381468 -0.00000 -24.65603 -24.64724 -24.63617 -19.19218 -19.16968 -19.15337 -19.15220 -19.14983 -19.14067 -19.14019 -6.86434 -1.20419 -1.16349 -1.15621 -1.10016 -1.05934 -1.04590 -1.03965 -1.03853 -1.02699 -1.01949 -0.60005 -0.59713 -0.58909 -0.58048 -0.56533 -0.56162 -0.55615 -0.55063 -0.53080 -0.50891 -0.50425 -0.46597 -0.45189 -0.44424 -0.43480 -0.43068 -0.42047 -0.41847 -0.41009 -0.39873 -0.39416 -0.38734 -0.37273 -0.37049 -0.36534 -0.35089 -0.34876 -0.34409 -0.33783 -0.33636 -0.02304 -0.00136 0.01354 0.02963 0.04426 0.05523 0.07186 0.07846 0.08901 0.09757 0.10359 0.11847 0.12198 0.12970 0.13799 0.14027 0.14438 0.15205 0.15512 0.16540 0.17184 0.17816 0.19266 0.19440 0.19798 0.20209 0.20612 0.21728 0.22154 0.22990 0.23576 0.23928 0.24074 0.24801 0.25969 0.26052 0.26705 0.27062 0.27258 0.27808 0.28600 0.28744 0.29055 0.30115 0.31213 0.31430 0.32853 0.33275 0.34536 0.35392 0.36439 0.37065 0.39533 0.40175 0.41237 0.43146 0.44918 0.45326 0.47661 0.48065 0.48906 0.49560 0.50139 0.50688 0.51558 0.51776 0.54649 0.55359 0.56664 0.57098 0.57968 0.59247 0.59643 0.61126 0.62119 0.63175 0.63305 0.64997 0.66139 0.74790 0.91106 0.92940 0.93642 0.94368 0.95183 0.96291 0.97037 0.99240 0.99778 1.00044 1.00591 1.01022 1.02648 1.02779 1.03435 1.04685 1.05984 1.08166 1.09774 1.10757 1.12562 1.14919 1.18408 1.19484 1.22072 1.23416 1.26945 1.27717 1.28363 1.29495 1.30941 1.31289 1.32231 1.33456 1.34285 1.35670 1.37288 1.37524 1.38928 1.40311 1.41629 1.42251 1.42677 1.44773 1.45596 1.46553 1.46880 1.47923 1.50955 1.51433 1.52493 1.53537 1.54810 1.56264 1.57339 1.59280 1.61591 1.62977 1.63870 1.66781 1.67477 1.69399 1.73045 1.74329 1.75084 1.76254 1.79720 1.82474 1.85891 1.95307 1.99031 2.00177 2.01350 2.02373 2.06203 2.07974 2.13481 2.15432 2.17185 2.20184 2.21922 2.24389 2.27504 2.29276 2.31612 2.34738 2.37759 2.41715 2.42626 2.44908 2.47291 2.48051 2.55714 2.61744 2.63825 2.66421 2.68651 2.70393 2.71171 2.75694 2.76557 2.79074 2.84038 2.90831 3.04801 3.05920 3.08896 3.09371 3.10692 3.11835 3.12034 3.14860 3.15742 3.16110 3.18505 3.19107 3.21222 3.27179 3.27924 3.28769 3.29281 3.30957 3.32527 3.33207 3.47436 3.50317 3.65176 3.66484 3.67533 3.71713 3.73552 3.78652 3.80008 3.80630 3.81775 3.83373 3.84636 3.84875 3.86244 3.87539 3.87962 3.89144 3.89546 3.90308 3.91339 3.92792 3.96502 3.98489 4.08684 4.23165 4.25465 4.36618 4.65613 4.66214 4.95219 4.95525 4.97478 4.99194 5.00036 5.10812 5.17250 5.27315 5.33067 5.37743 5.38061 5.40686 5.43432 5.53278 5.61009 5.62882 5.65086 5.66013 5.68391 5.69288 5.78858 6.31222 6.33196 6.35537 6.40276 6.43708 6.46364 6.50634 6.62048 6.67874 14.54631 49.86219 49.86754 49.87553 49.89770 49.91151 49.93926 49.96063 66.82880 66.83938 66.85049 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 -0.665161 0.475485 0.414177 0.334588 -0.660259 0.298706 -0.832649 0.475551 0.317995 0.299653 -0.678282 0.442611 -0.632398 0.370466 0.268661 -0.574552 0.327297 0.301711 -0.714024 0.284871 0.424785 0.845538 -0.419267 -0.301740 -0.403763 -0.00000 9.92659147e-01 -4.14127888e-01 2.93226625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5231 -1.0526 0.7453 2.8336 -70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581 -2.8633 -4.6905 7.5539 5.0864 1.3198 -10.4581 53.8686 7.2693 25.9651 6.1515 6.3699 -10.4696 -9.4265 -5.8697 23.8347 14.3937 -1142.9668 -1221.5858 -359.1520 51.0988 -53.9135 -0.2156 -38.6625 5.0430 -80.1711 -490.0241 -304.5486 -215.2257 -16.8039 29.9299 -6.5688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322906 2.201E-9 1.257E-5 -5.2831265,-2.120197,7.4033235,-2.9724259,-6.1841133,-3.0248567 C01 [X(B1F3H14O7)] 1.0450244 -0.3808138 -0.0759001 -0.000011764 -0.000005513 0.000009721 0.000015211 0.000003387 -0.000023452 -0.000014446 -0.000018146 0.000009813 -0.000008249 0.000005339 -0.000005294 -0.000002139 -0.000006644 0.000000994 0.000011677 0.000009724 -0.000003740 -0.000006488 -0.000014564 0.000001721 0.000016304 0.000016819 0.000002246 0.000001841 -0.000000756 0.000003473 0.000002158 0.000000759 -0.000000035 -0.000015943 0.000004539 0.000026217 0.000011596 -0.000012978 -0.000006542 0.000012415 0.000005080 0.000001702 -0.000005142 -0.000001270 -0.000003174 -0.000005358 0.000002110 -0.000002428 0.000000651 0.000020459 -0.000018527 0.000005804 -0.000001557 0.000005428 -0.000008045 -0.000008531 0.000010494 0.000007593 0.000012589 -0.000011157 -0.000002344 -0.000002369 0.000006075 -0.000005136 -0.000007850 0.000005774 0.000003153 0.000062956 -0.000004387 -0.000008194 -0.000020798 -0.000002790 -0.000008067 -0.000018874 -0.000007587 0.000012912 -0.000023910 0.000005455 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:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF21 gas 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:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; Optimization 7H2O-BF3/ CONF21 gas 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/gas/CONF21/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 1 1 1 2 3 4 5 5 6 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 23 8 10 22 12 19 14 15 21 17 18 20 21 23 24 25 1.07 1.0221 1.0136 1.408 1.5667 0.9746 0.9784 0.9623 1.7344 1.5871 0.9638 1.4919 0.9924 1.6711 0.9775 0.963 1.7201 0.9737 0.9729 0.9611 0.9872 1.43 1.379 1.4172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 8 8 10 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 6 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 105.5518 107.866 105.0022 106.9934 115.1905 112.4666 110.1309 106.1644 112.3127 107.2698 104.6705 109.0354 115.7796 104.1081 102.2251 104.3721 123.3438 112.1824 107.0709 105.1951 110.6598 109.9917 111.1013 108.4002 111.2971 135.0428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 11 13 1 1 5 1 11 13 2 3 6 8 12 21 2 3 6 8 12 21 11 16 23 7 19 19 11 16 23 7 19 19 5 4 1 5 6 1 5 4 1 5 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.1442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8548 160.9558 170.8351 174.5078 172.2221 179.1719 169.4685 180.7463 182.6116 186.2448 181.5622 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 2 2 3 3 3 3 8 8 2 2 8 8 9 8 8 8 10 10 10 2 2 4 4 14 14 15 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 22 23 24 25 23 24 25 20 21 20 21 12 20 12 20 6 6 6 152.3439 -81.2359 -97.9699 28.4503 -28.2284 -144.1153 81.9537 -33.9332 14.3679 121.0999 -96.4078 10.3242 -133.135 61.4783 -178.448 -55.0648 -168.5702 -48.4965 74.8866 -99.7207 29.3581 146.5555 -84.3657 -8.4568 128.485 107.7779 -115.2804 -93.9301 146.2888 23.6966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00063 0.00110 0.00278 0.00291 0.00381 0.00554 0.00624 0.00752 0.00904 0.01057 0.01155 0.01292 0.01550 0.01629 0.01649 0.01808 0.02024 0.02266 0.02410 0.02583 0.02721 0.02774 0.03196 0.03442 0.03662 0.04050 0.04110 0.04384 0.04923 0.05581 0.05943 0.06121 0.06355 0.06692 0.07376 0.08087 0.08298 0.09362 0.09963 0.11767 0.12866 0.13291 0.14798 0.16704 0.17016 0.20545 0.24624 0.26160 0.28246 0.29880 0.37331 0.38007 0.39850 0.40381 0.44111 0.45632 0.46670 0.47374 0.47817 0.49380 0.49598 0.53282 0.53753 0.54019 0.54362 0.72853 0.83020 2.00328 2.72891 Angle between quadratic step and forces= 76.27 degrees. 1 2 3 0.00121537 0.00000142 0.00000000 0.00000070 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.02199 1.93148 1.91539 2.66080 2.96055 1.84166 1.84882 1.81856 3.27751 2.99923 1.82125 2.81931 1.87543 3.15786 1.84717 1.81984 3.25049 1.84006 1.83850 1.81624 1.86556 2.70234 2.60600 2.67819 1.84223 1.88262 1.83263 1.86739 2.01045 1.96291 1.92215 1.85292 1.96023 1.87221 1.82685 1.90303 2.02074 1.81703 1.78416 1.82164 2.15276 1.95795 1.86874 1.83600 1.93138 1.91972 1.93908 1.89194 1.94250 2.35694 3.02194 2.99943 2.80921 2.98164 3.04574 3.00584 3.12714 2.95778 3.15462 3.18717 3.25058 3.16886 2.65890 -1.41783 -1.70990 0.49655 -0.49268 -2.51529 1.43036 -0.59225 0.25077 2.11359 -1.68263 0.18019 -2.32364 1.07300 -3.11451 -0.96106 -2.94210 -0.84642 1.30702 -1.74045 0.51240 2.55788 -1.47246 -0.14760 2.24249 1.88108 -2.01202 -1.63939 2.55322 0.41358 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 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 0.00067 -0.00021 -0.00018 -0.00160 0.00105 0.00009 -0.00000 -0.00000 0.00018 0.00080 -0.00000 0.00002 0.00010 -0.00062 0.00004 0.00000 -0.00038 -0.00004 0.00001 0.00001 0.00005 0.00006 0.00006 -0.00012 -0.00005 -0.00002 -0.00000 -0.00002 -0.00017 0.00016 -0.00005 -0.00024 0.00054 0.00005 -0.00003 0.00067 0.00012 -0.00017 -0.00064 -0.00005 -0.00014 -0.00062 -0.00004 0.00005 -0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00112 0.00028 -0.00058 0.00059 -0.00015 -0.00024 -0.00016 -0.00002 0.00017 0.00026 -0.00017 0.00011 0.00027 -0.00036 -0.00033 -0.00046 -0.00042 -0.00085 -0.00108 -0.00081 -0.00104 0.00020 -0.00007 0.00029 0.00002 -0.00164 0.00165 0.00156 0.00159 0.00151 0.00142 0.00145 0.00169 0.00067 0.00177 0.00075 -0.00021 -0.00099 0.00024 -0.00055 0.00109 0.00115 0.00116 0.00067 -0.00021 -0.00018 -0.00160 0.00105 0.00009 -0.00000 -0.00000 0.00018 0.00080 -0.00000 0.00002 0.00010 -0.00062 0.00004 0.00000 -0.00038 -0.00004 0.00001 0.00001 0.00005 0.00006 0.00006 -0.00012 -0.00005 -0.00002 -0.00000 -0.00002 -0.00017 0.00016 -0.00005 -0.00024 0.00054 0.00005 -0.00003 0.00067 0.00012 -0.00017 -0.00064 -0.00005 -0.00014 -0.00062 -0.00004 0.00005 -0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00112 0.00028 -0.00058 0.00059 -0.00015 -0.00024 -0.00016 -0.00002 0.00017 0.00026 -0.00017 0.00011 0.00027 -0.00036 -0.00033 -0.00046 -0.00042 -0.00085 -0.00108 -0.00081 -0.00104 0.00020 -0.00007 0.00029 0.00002 -0.00164 0.00165 0.00156 0.00159 0.00151 0.00142 0.00145 0.00169 0.00067 0.00177 0.00075 -0.00021 -0.00099 0.00024 -0.00055 0.00109 0.00115 0.00116 2.02266 1.93127 1.91521 2.65919 2.96160 1.84175 1.84882 1.81855 3.27769 3.00003 1.82124 2.81932 1.87554 3.15724 1.84721 1.81984 3.25010 1.84002 1.83851 1.81625 1.86561 2.70241 2.60606 2.67806 1.84218 1.88260 1.83263 1.86736 2.01028 1.96307 1.92210 1.85268 1.96077 1.87226 1.82682 1.90369 2.02086 1.81686 1.78352 1.82158 2.15262 1.95734 1.86870 1.83605 1.93134 1.91976 1.93900 1.89195 1.94252 2.35582 3.02222 2.99885 2.80980 2.98149 3.04549 3.00568 3.12712 2.95795 3.15488 3.18701 3.25070 3.16913 2.65854 -1.41816 -1.71036 0.49613 -0.49353 -2.51636 1.42955 -0.59328 0.25096 2.11352 -1.68234 0.18021 -2.32529 1.07465 -3.11295 -0.95948 -2.94059 -0.84501 1.30847 -1.73877 0.51307 2.55965 -1.47171 -0.14781 2.24149 1.88132 -2.01257 -1.63830 2.55437 0.41475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000011 0.003695 0.001216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.216237e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.2377730208 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) -0.0269575160 0.000000 1.069992 0.000000 1.022095 1.666129 0.000000 2.858117 1.922594 2.947488 0.000000 3.590273 3.110144 3.176336 1.919930 0.000000 3.504486 3.145643 3.191721 2.286908 0.978354 0.000000 2.592188 3.062017 2.957103 4.175089 4.311606 3.620648 0.000000 1.013580 1.684539 1.615042 3.254414 3.772007 3.415985 1.587122 0.000000 4.550493 4.031177 4.108125 2.593171 0.962339 1.560002 5.147366 4.718922 0.000000 3.161556 3.803632 3.525430 5.091941 5.216900 4.526795 0.963763 2.179424 6.052510 0.000000 2.473618 1.408032 2.866134 0.974564 2.820404 3.048635 4.023875 2.943053 3.557096 4.875947 0.000000 3.014073 2.007126 3.580759 1.583973 3.331730 3.358564 4.023722 3.227510 3.987355 4.873411 0.992437 0.000000 4.310090 4.084100 4.985867 4.494405 5.161297 4.453378 2.821725 3.578849 5.790945 3.300108 4.229045 3.570872 0.000000 3.583712 3.550875 4.211294 4.233744 4.758057 4.024953 1.847813 2.746276 5.477258 2.352264 3.985517 3.532492 0.977478 0.000000 4.952980 4.732075 5.501199 4.896553 5.269786 4.467140 3.190181 4.175844 5.785824 3.656911 4.801569 4.158505 0.963016 1.536120 0.000000 2.572467 2.982955 1.566654 3.500115 2.846089 2.986733 3.811050 2.921442 3.590660 4.363802 3.813844 4.602958 5.987244 5.201712 6.307973 0.000000 2.913791 2.984744 2.036223 2.930705 1.967590 2.290446 4.091196 3.268472 2.646041 4.792322 3.461330 4.248191 5.903411 5.222542 6.154542 0.973718 0.000000 2.898066 3.433421 2.011572 3.996750 3.114244 2.968227 3.401229 2.913261 3.818531 3.870659 4.333700 4.991320 5.772843 4.932395 5.994173 0.972892 1.537832 0.000000 4.194860 3.375273 4.896195 3.077194 4.495000 4.253208 4.337269 4.067050 5.027854 5.098490 2.657550 1.671066 2.701285 3.118015 3.251575 5.962188 5.628554 6.164518 0.000000 4.816827 4.015656 5.604663 3.857942 5.402819 5.204197 5.027939 4.726976 5.926226 5.700424 3.309030 2.341324 3.170008 3.702607 3.778782 6.772040 6.480631 7.010436 0.961111 0.000000 4.117837 3.494571 4.841196 3.490074 4.636615 4.194874 3.695392 3.755040 5.217732 4.395033 3.125193 2.238917 1.720084 2.238504 2.308012 5.913397 5.663212 5.965599 0.987210 1.566965 0.000000 3.383051 3.733603 3.340461 4.292857 3.773065 2.926292 1.491913 2.560172 4.449218 2.035770 4.477739 4.552950 3.444024 2.618661 3.421311 3.577024 3.684700 2.927319 4.925219 5.757485 4.311708 0.000000 3.451395 3.387793 3.400935 3.306132 2.678230 1.734381 2.321454 2.870467 3.257611 3.162966 3.693241 3.711103 3.250800 2.694796 3.149244 3.561936 3.291639 3.160038 4.110193 5.031698 3.653485 1.430019 0.000000 4.684443 5.025881 4.699764 5.497495 4.896020 3.965676 2.362058 3.779129 5.433159 2.504628 5.688260 5.613946 3.646258 2.978838 3.332600 4.867253 4.963062 4.113937 5.657245 6.437317 4.892142 1.379034 2.316599 0.000000 3.471668 4.031511 3.044141 4.657390 3.799799 3.151377 2.383298 2.891256 4.456185 2.700307 4.934303 5.270080 4.799104 3.925729 4.832698 2.768186 3.070677 1.890957 5.978923 6.832946 5.496132 1.417235 2.309319 2.308677 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:.1456,-1.2211,-1.7697;.9857,-1.4683,-1.1549;-.6392,-1.7534,-1.3882;1.5119,-2.025,.6085;-.0532,-2.039,1.7205;-.2575,-1.0823,1.7087;-.537,1.1877,-1.0981;-.089,-.2498,-1.6;-.0715,-2.3192,2.6409;-.9713,1.7366,-1.7606;1.9788,-1.8287,-.2241;2.61,-1.0854,-.0398;1.8237,2.3965,-.1348;1.0045,2.0248,-.517;1.5327,2.8713,.6509;-1.786,-2.3651,-.5136;-1.3584,-2.553,.3408;-2.3468,-1.5898,-.3377;3.4895,.3054,.2513;4.3484,.4795,-.1432;2.9461,1.1213,.1346;-1.3656,1.1263,.1411;-.5197,.531,1.1285;-1.7625,2.3902,.5241;-2.4811,.2763,-.0636; 0.7311044 0.6371962 0.4437704 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= 1.43D-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 -860.032290608383 -860.032290608 1 8.574099920591e+02 -3.680467426538e+03 1.142814328366e+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 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= 3.57D+01 8.74D-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= 2.14D+00 1.66D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.42D-02 2.37D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.43D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.97D-07 3.35D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.74D-10 1.22D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.48D-13 3.31D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.142 0.404 78.063 1.505 -1.740 68.650 90.853 -0.869 90.800 1.724 -1.817 86.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4360.800S Mon Apr 24 22:35:12 2023 -24.65603 -24.64724 -24.63617 -19.19218 -19.16968 -19.15337 -19.15220 -19.14983 -19.14067 -19.14019 -6.86434 -1.20419 -1.16349 -1.15621 -1.10016 -1.05934 -1.04590 -1.03965 -1.03853 -1.02699 -1.01949 -0.60005 -0.59713 -0.58909 -0.58048 -0.56533 -0.56162 -0.55615 -0.55063 -0.53080 -0.50891 -0.50425 -0.46597 -0.45189 -0.44424 -0.43480 -0.43068 -0.42047 -0.41847 -0.41009 -0.39873 -0.39416 -0.38734 -0.37273 -0.37049 -0.36534 -0.35089 -0.34876 -0.34409 -0.33783 -0.33636 -0.02304 -0.00136 0.01354 0.02963 0.04426 0.05523 0.07186 0.07846 0.08901 0.09757 0.10359 0.11847 0.12198 0.12970 0.13799 0.14027 0.14438 0.15205 0.15512 0.16540 0.17184 0.17816 0.19266 0.19440 0.19798 0.20209 0.20612 0.21728 0.22154 0.22990 0.23576 0.23928 0.24074 0.24801 0.25969 0.26052 0.26705 0.27062 0.27258 0.27808 0.28600 0.28744 0.29055 0.30115 0.31213 0.31430 0.32853 0.33275 0.34536 0.35392 0.36439 0.37065 0.39533 0.40175 0.41237 0.43146 0.44918 0.45326 0.47661 0.48065 0.48906 0.49560 0.50139 0.50688 0.51558 0.51776 0.54649 0.55359 0.56664 0.57098 0.57968 0.59247 0.59643 0.61126 0.62119 0.63175 0.63305 0.64997 0.66139 0.74790 0.91106 0.92940 0.93642 0.94368 0.95183 0.96291 0.97037 0.99240 0.99778 1.00044 1.00591 1.01022 1.02648 1.02779 1.03435 1.04685 1.05984 1.08166 1.09774 1.10757 1.12562 1.14919 1.18408 1.19484 1.22072 1.23416 1.26945 1.27717 1.28363 1.29495 1.30941 1.31289 1.32231 1.33456 1.34285 1.35670 1.37288 1.37524 1.38928 1.40311 1.41629 1.42251 1.42677 1.44773 1.45596 1.46553 1.46880 1.47923 1.50955 1.51433 1.52493 1.53537 1.54810 1.56264 1.57339 1.59280 1.61591 1.62977 1.63870 1.66781 1.67477 1.69399 1.73045 1.74329 1.75084 1.76254 1.79720 1.82474 1.85891 1.95307 1.99031 2.00177 2.01350 2.02373 2.06203 2.07974 2.13481 2.15432 2.17185 2.20184 2.21922 2.24389 2.27504 2.29276 2.31612 2.34738 2.37759 2.41715 2.42626 2.44908 2.47291 2.48051 2.55714 2.61744 2.63825 2.66421 2.68651 2.70393 2.71171 2.75694 2.76557 2.79074 2.84038 2.90831 3.04801 3.05920 3.08896 3.09371 3.10692 3.11835 3.12034 3.14860 3.15742 3.16110 3.18505 3.19107 3.21222 3.27179 3.27924 3.28769 3.29281 3.30957 3.32527 3.33207 3.47436 3.50317 3.65176 3.66484 3.67533 3.71713 3.73552 3.78652 3.80008 3.80630 3.81775 3.83373 3.84636 3.84875 3.86244 3.87539 3.87962 3.89144 3.89546 3.90308 3.91339 3.92792 3.96502 3.98489 4.08684 4.23165 4.25465 4.36618 4.65613 4.66214 4.95219 4.95525 4.97478 4.99194 5.00036 5.10812 5.17250 5.27315 5.33067 5.37743 5.38061 5.40686 5.43432 5.53278 5.61009 5.62882 5.65086 5.66013 5.68391 5.69288 5.78858 6.31222 6.33196 6.35537 6.40276 6.43708 6.46364 6.50634 6.62048 6.67874 14.54631 49.86219 49.86754 49.87553 49.89770 49.91151 49.93926 49.96063 66.82880 66.83938 66.85049 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 -0.665161 0.475485 0.414177 0.334588 -0.660259 0.298706 -0.832649 0.475551 0.317995 0.299653 -0.678282 0.442611 -0.632398 0.370466 0.268661 -0.574552 0.327297 0.301711 -0.714024 0.284871 0.424785 0.845538 -0.419267 -0.301740 -0.403763 -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 0.700051 -0.043557 -0.532997 0.098917 0.006728 0.054457 -0.004369 0.845538 -0.419267 -0.301740 -0.403763 -0.00000 9.92659513e-01 -4.14128029e-01 2.93226407e-01 7.91417631e+01 4.03981850e-01 7.80634621e+01 1.50540603e+00 -1.73971889e+00 6.86500172e+01 -6.0884 -0.0008 -0.0002 0.0002 1.9587 2.0678 23.8737 47.1185 57.7963 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 23.7717 47.1165 57.7939 62.2354 75.6278 81.7583 93.9127 115.5962 153.4639 159.9444 175.8118 187.8767 209.8929 234.3927 239.2083 257.2291 293.6596 301.3068 319.7565 343.4809 347.1100 365.5556 388.0771 412.0100 426.5978 445.7140 465.5224 483.4469 495.8402 509.5512 534.2245 624.5854 652.7074 688.2827 736.4787 753.1417 769.2674 799.4644 857.6339 890.1977 911.2282 960.2448 983.4840 1021.9267 1085.4558 1102.4713 1194.0806 1447.2195 1625.3419 1647.9095 1674.4495 1678.9199 1704.2232 1780.4933 1850.5920 2040.0794 2768.3816 2975.5015 3277.1369 3393.5896 3568.0922 3578.6537 3637.9904 3663.9526 3713.7000 3844.9134 3867.3813 3878.7774 3889.0734 7.4774 5.8261 6.7968 6.9477 7.9974 7.0882 6.7874 6.5367 5.3687 6.1623 5.9263 5.8005 4.3054 4.9276 1.1906 7.0216 5.1870 1.2490 4.2607 1.7605 2.0409 3.6230 1.1315 1.4377 2.4392 1.1865 1.3418 1.7495 2.5558 5.6303 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-0.000006640 0.000000999 0.000011670 0.000009721 -0.000003737 -0.000006495 -0.000014565 0.000001706 0.000016316 0.000016836 0.000002257 0.000001844 -0.000000758 0.000003462 0.000002158 0.000000759 -0.000000041 -0.000015979 0.000004490 0.000026197 0.000011608 -0.000012921 -0.000006551 0.000012408 0.000005096 0.000001689 -0.000005138 -0.000001290 -0.000003170 -0.000005354 0.000002114 -0.000002420 0.000000643 0.000020422 -0.000018547 0.000005786 -0.000001536 0.000005447 -0.000008019 -0.000008513 0.000010494 0.000007589 0.000012588 -0.000011165 -0.000002338 -0.000002374 0.000006085 -0.000005140 -0.000007853 0.000005774 0.000003195 0.000062919 -0.000004380 -0.000008214 -0.000020785 -0.000002773 -0.000008072 -0.000018873 -0.000007588 0.000012902 -0.000023890 0.000005451 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:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF21 gas 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 51 820.2377730208 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) -0.0269575160 0.000000 1.069992 0.000000 1.022095 1.666129 0.000000 2.858117 1.922594 2.947488 0.000000 3.590273 3.110144 3.176336 1.919930 0.000000 3.504486 3.145643 3.191721 2.286908 0.978354 0.000000 2.592188 3.062017 2.957103 4.175089 4.311606 3.620648 0.000000 1.013580 1.684539 1.615042 3.254414 3.772007 3.415985 1.587122 0.000000 4.550493 4.031177 4.108125 2.593171 0.962339 1.560002 5.147366 4.718922 0.000000 3.161556 3.803632 3.525430 5.091941 5.216900 4.526795 0.963763 2.179424 6.052510 0.000000 2.473618 1.408032 2.866134 0.974564 2.820404 3.048635 4.023875 2.943053 3.557096 4.875947 0.000000 3.014073 2.007126 3.580759 1.583973 3.331730 3.358564 4.023722 3.227510 3.987355 4.873411 0.992437 0.000000 4.310090 4.084100 4.985867 4.494405 5.161297 4.453378 2.821725 3.578849 5.790945 3.300108 4.229045 3.570872 0.000000 3.583712 3.550875 4.211294 4.233744 4.758057 4.024953 1.847813 2.746276 5.477258 2.352264 3.985517 3.532492 0.977478 0.000000 4.952980 4.732075 5.501199 4.896553 5.269786 4.467140 3.190181 4.175844 5.785824 3.656911 4.801569 4.158505 0.963016 1.536120 0.000000 2.572467 2.982955 1.566654 3.500115 2.846089 2.986733 3.811050 2.921442 3.590660 4.363802 3.813844 4.602958 5.987244 5.201712 6.307973 0.000000 2.913791 2.984744 2.036223 2.930705 1.967590 2.290446 4.091196 3.268472 2.646041 4.792322 3.461330 4.248191 5.903411 5.222542 6.154542 0.973718 0.000000 2.898066 3.433421 2.011572 3.996750 3.114244 2.968227 3.401229 2.913261 3.818531 3.870659 4.333700 4.991320 5.772843 4.932395 5.994173 0.972892 1.537832 0.000000 4.194860 3.375273 4.896195 3.077194 4.495000 4.253208 4.337269 4.067050 5.027854 5.098490 2.657550 1.671066 2.701285 3.118015 3.251575 5.962188 5.628554 6.164518 0.000000 4.816827 4.015656 5.604663 3.857942 5.402819 5.204197 5.027939 4.726976 5.926226 5.700424 3.309030 2.341324 3.170008 3.702607 3.778782 6.772040 6.480631 7.010436 0.961111 0.000000 4.117837 3.494571 4.841196 3.490074 4.636615 4.194874 3.695392 3.755040 5.217732 4.395033 3.125193 2.238917 1.720084 2.238504 2.308012 5.913397 5.663212 5.965599 0.987210 1.566965 0.000000 3.383051 3.733603 3.340461 4.292857 3.773065 2.926292 1.491913 2.560172 4.449218 2.035770 4.477739 4.552950 3.444024 2.618661 3.421311 3.577024 3.684700 2.927319 4.925219 5.757485 4.311708 0.000000 3.451395 3.387793 3.400935 3.306132 2.678230 1.734381 2.321454 2.870467 3.257611 3.162966 3.693241 3.711103 3.250800 2.694796 3.149244 3.561936 3.291639 3.160038 4.110193 5.031698 3.653485 1.430019 0.000000 4.684443 5.025881 4.699764 5.497495 4.896020 3.965676 2.362058 3.779129 5.433159 2.504628 5.688260 5.613946 3.646258 2.978838 3.332600 4.867253 4.963062 4.113937 5.657245 6.437317 4.892142 1.379034 2.316599 0.000000 3.471668 4.031511 3.044141 4.657390 3.799799 3.151377 2.383298 2.891256 4.456185 2.700307 4.934303 5.270080 4.799104 3.925729 4.832698 2.768186 3.070677 1.890957 5.978923 6.832946 5.496132 1.417235 2.309319 2.308677 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:.1456,-1.2211,-1.7697;.9857,-1.4683,-1.1549;-.6392,-1.7534,-1.3882;1.5119,-2.025,.6085;-.0532,-2.039,1.7205;-.2575,-1.0823,1.7087;-.537,1.1877,-1.0981;-.089,-.2498,-1.6;-.0715,-2.3192,2.6409;-.9713,1.7366,-1.7606;1.9788,-1.8287,-.2241;2.61,-1.0854,-.0398;1.8237,2.3965,-.1348;1.0045,2.0248,-.517;1.5327,2.8713,.6509;-1.786,-2.3651,-.5136;-1.3584,-2.553,.3408;-2.3468,-1.5898,-.3377;3.4895,.3054,.2513;4.3484,.4795,-.1432;2.9461,1.1213,.1346;-1.3656,1.1263,.1411;-.5197,.531,1.1285;-1.7625,2.3902,.5241;-2.4811,.2763,-.0636; 0.7311044 0.6371962 0.4437704 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= 1.43D-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 -860.032290608370 -860.032290608 1 8.574099956561e+02 -3.680467426794e+03 1.142814325025e+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. PT48.800S Mon Apr 24 22:35:19 2023 -24.65603 -24.64724 -24.63617 -19.19218 -19.16968 -19.15337 -19.15220 -19.14983 -19.14067 -19.14019 -6.86434 -1.20419 -1.16349 -1.15621 -1.10016 -1.05934 -1.04590 -1.03965 -1.03853 -1.02699 -1.01949 -0.60005 -0.59713 -0.58909 -0.58048 -0.56533 -0.56162 -0.55615 -0.55063 -0.53080 -0.50891 -0.50425 -0.46597 -0.45189 -0.44424 -0.43480 -0.43068 -0.42047 -0.41847 -0.41009 -0.39873 -0.39416 -0.38734 -0.37273 -0.37049 -0.36534 -0.35089 -0.34876 -0.34409 -0.33783 -0.33636 -0.02304 -0.00136 0.01354 0.02963 0.04426 0.05523 0.07186 0.07846 0.08901 0.09757 0.10359 0.11847 0.12198 0.12970 0.13799 0.14027 0.14438 0.15205 0.15512 0.16540 0.17184 0.17816 0.19266 0.19440 0.19798 0.20209 0.20612 0.21728 0.22154 0.22990 0.23576 0.23928 0.24074 0.24801 0.25969 0.26052 0.26705 0.27062 0.27258 0.27808 0.28600 0.28744 0.29055 0.30115 0.31213 0.31430 0.32853 0.33275 0.34536 0.35392 0.36439 0.37065 0.39533 0.40175 0.41237 0.43146 0.44918 0.45326 0.47661 0.48065 0.48906 0.49560 0.50139 0.50688 0.51558 0.51776 0.54649 0.55359 0.56664 0.57098 0.57968 0.59247 0.59643 0.61126 0.62119 0.63175 0.63305 0.64997 0.66139 0.74790 0.91106 0.92940 0.93642 0.94368 0.95183 0.96291 0.97037 0.99240 0.99778 1.00044 1.00591 1.01022 1.02648 1.02779 1.03435 1.04685 1.05984 1.08166 1.09774 1.10757 1.12562 1.14919 1.18408 1.19484 1.22072 1.23416 1.26945 1.27717 1.28363 1.29495 1.30941 1.31289 1.32231 1.33456 1.34285 1.35670 1.37288 1.37524 1.38928 1.40311 1.41629 1.42251 1.42677 1.44773 1.45596 1.46553 1.46880 1.47923 1.50955 1.51433 1.52493 1.53537 1.54810 1.56264 1.57339 1.59280 1.61591 1.62977 1.63870 1.66781 1.67477 1.69399 1.73045 1.74329 1.75084 1.76254 1.79720 1.82474 1.85891 1.95307 1.99031 2.00177 2.01350 2.02373 2.06203 2.07974 2.13481 2.15432 2.17185 2.20184 2.21922 2.24389 2.27504 2.29276 2.31612 2.34738 2.37759 2.41715 2.42626 2.44908 2.47291 2.48051 2.55714 2.61744 2.63825 2.66421 2.68651 2.70393 2.71171 2.75694 2.76557 2.79074 2.84038 2.90831 3.04801 3.05920 3.08896 3.09371 3.10692 3.11835 3.12034 3.14860 3.15742 3.16110 3.18505 3.19107 3.21222 3.27179 3.27924 3.28769 3.29281 3.30957 3.32527 3.33207 3.47436 3.50317 3.65176 3.66484 3.67533 3.71713 3.73552 3.78652 3.80008 3.80630 3.81775 3.83373 3.84636 3.84875 3.86244 3.87539 3.87962 3.89144 3.89546 3.90308 3.91339 3.92792 3.96502 3.98489 4.08684 4.23165 4.25465 4.36618 4.65613 4.66214 4.95219 4.95525 4.97478 4.99194 5.00036 5.10812 5.17250 5.27315 5.33067 5.37743 5.38061 5.40686 5.43432 5.53278 5.61009 5.62882 5.65086 5.66013 5.68391 5.69288 5.78858 6.31222 6.33196 6.35537 6.40276 6.43708 6.46364 6.50634 6.62048 6.67874 14.54631 49.86219 49.86754 49.87553 49.89770 49.91151 49.93926 49.96063 66.82880 66.83938 66.85049 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 -0.665161 0.475485 0.414177 0.334588 -0.660259 0.298706 -0.832649 0.475551 0.317995 0.299653 -0.678282 0.442611 -0.632398 0.370466 0.268661 -0.574552 0.327297 0.301711 -0.714024 0.284871 0.424785 0.845538 -0.419267 -0.301740 -0.403763 0.00000 2.5231 -1.0526 0.7453 2.8336 -70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581 -2.8633 -4.6905 7.5539 5.0864 1.3198 -10.4581 53.8686 7.2693 25.9651 6.1515 6.3699 -10.4696 -9.4265 -5.8697 23.8347 14.3937 -1142.9668 -1221.5858 -359.1520 51.0988 -53.9134 -0.2156 -38.6625 5.0430 -80.1711 -490.0241 -304.5486 -215.2256 -16.8039 29.9299 -6.5688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322906 RMSD=1.747e-09 Dipole=1.0450242,-0.3808138,-0.0759003 Quadrupole=-5.2831259,-2.1201975,7.4033234,-2.9724266,-6.1841136,-3.0248566 PG=C01 [X(B1F3H14O7)] 0 0.7784782697 1.4335185113 1.4525458031 0 1.6293964637 0.9138802627 1.0642199291 0 0.5671015762 2.1628895561 0.7684292983 0 2.5498739757 0.427165418 -0.552009314 0 1.4799875121 0.9960678901 -2.041245863 0 0.7030869139 0.4182452493 -1.9008040472 0 -1.2401134426 -0.1540952567 1.1001111934 0 -0.0140627843 0.8026859405 1.4168538509 0 1.7326443784 0.9079003581 -2.965630212 0 -1.985210776 -0.080657935 1.7069687287 0 2.6983325949 0.2821998173 0.4002095914 0 2.7085623274 -0.6986887876 0.5508243361 0 -0.1558702576 -2.7591957754 1.0989685718 0 -0.5675551556 -1.8743301031 1.153670185 0 -0.6118917066 -3.1958265923 0.3717835465 0 0.1794025729 3.0017731167 -0.4966268612 0 0.7024992158 2.6035826811 -1.2149169556 0 -0.7313816681 2.7061481245 -0.6686623064 0 2.4952734592 -2.3375559073 0.7979749798 0 2.9940389185 -2.8435199071 1.4452525262 0 1.5444053106 -2.576410976 0.9136564047 0 -1.7118334883 -0.0286367819 -0.3096918337 0 -0.5961698033 -0.4193699743 -1.1144124077 0 -2.797464072 -0.8488108112 -0.5343137857 0 -2.0200933984 1.3240930864 -0.5989182552 Gaussian 16 24-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 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:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF21 gas 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 51 820.2377730208 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) -0.0269575160 0.000000 1.069992 0.000000 1.022095 1.666129 0.000000 2.858117 1.922594 2.947488 0.000000 3.590273 3.110144 3.176336 1.919930 0.000000 3.504486 3.145643 3.191721 2.286908 0.978354 0.000000 2.592188 3.062017 2.957103 4.175089 4.311606 3.620648 0.000000 1.013580 1.684539 1.615042 3.254414 3.772007 3.415985 1.587122 0.000000 4.550493 4.031177 4.108125 2.593171 0.962339 1.560002 5.147366 4.718922 0.000000 3.161556 3.803632 3.525430 5.091941 5.216900 4.526795 0.963763 2.179424 6.052510 0.000000 2.473618 1.408032 2.866134 0.974564 2.820404 3.048635 4.023875 2.943053 3.557096 4.875947 0.000000 3.014073 2.007126 3.580759 1.583973 3.331730 3.358564 4.023722 3.227510 3.987355 4.873411 0.992437 0.000000 4.310090 4.084100 4.985867 4.494405 5.161297 4.453378 2.821725 3.578849 5.790945 3.300108 4.229045 3.570872 0.000000 3.583712 3.550875 4.211294 4.233744 4.758057 4.024953 1.847813 2.746276 5.477258 2.352264 3.985517 3.532492 0.977478 0.000000 4.952980 4.732075 5.501199 4.896553 5.269786 4.467140 3.190181 4.175844 5.785824 3.656911 4.801569 4.158505 0.963016 1.536120 0.000000 2.572467 2.982955 1.566654 3.500115 2.846089 2.986733 3.811050 2.921442 3.590660 4.363802 3.813844 4.602958 5.987244 5.201712 6.307973 0.000000 2.913791 2.984744 2.036223 2.930705 1.967590 2.290446 4.091196 3.268472 2.646041 4.792322 3.461330 4.248191 5.903411 5.222542 6.154542 0.973718 0.000000 2.898066 3.433421 2.011572 3.996750 3.114244 2.968227 3.401229 2.913261 3.818531 3.870659 4.333700 4.991320 5.772843 4.932395 5.994173 0.972892 1.537832 0.000000 4.194860 3.375273 4.896195 3.077194 4.495000 4.253208 4.337269 4.067050 5.027854 5.098490 2.657550 1.671066 2.701285 3.118015 3.251575 5.962188 5.628554 6.164518 0.000000 4.816827 4.015656 5.604663 3.857942 5.402819 5.204197 5.027939 4.726976 5.926226 5.700424 3.309030 2.341324 3.170008 3.702607 3.778782 6.772040 6.480631 7.010436 0.961111 0.000000 4.117837 3.494571 4.841196 3.490074 4.636615 4.194874 3.695392 3.755040 5.217732 4.395033 3.125193 2.238917 1.720084 2.238504 2.308012 5.913397 5.663212 5.965599 0.987210 1.566965 0.000000 3.383051 3.733603 3.340461 4.292857 3.773065 2.926292 1.491913 2.560172 4.449218 2.035770 4.477739 4.552950 3.444024 2.618661 3.421311 3.577024 3.684700 2.927319 4.925219 5.757485 4.311708 0.000000 3.451395 3.387793 3.400935 3.306132 2.678230 1.734381 2.321454 2.870467 3.257611 3.162966 3.693241 3.711103 3.250800 2.694796 3.149244 3.561936 3.291639 3.160038 4.110193 5.031698 3.653485 1.430019 0.000000 4.684443 5.025881 4.699764 5.497495 4.896020 3.965676 2.362058 3.779129 5.433159 2.504628 5.688260 5.613946 3.646258 2.978838 3.332600 4.867253 4.963062 4.113937 5.657245 6.437317 4.892142 1.379034 2.316599 0.000000 3.471668 4.031511 3.044141 4.657390 3.799799 3.151377 2.383298 2.891256 4.456185 2.700307 4.934303 5.270080 4.799104 3.925729 4.832698 2.768186 3.070677 1.890957 5.978923 6.832946 5.496132 1.417235 2.309319 2.308677 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:.1456,-1.2211,-1.7697;.9857,-1.4683,-1.1549;-.6392,-1.7534,-1.3882;1.5119,-2.025,.6085;-.0532,-2.039,1.7205;-.2575,-1.0823,1.7087;-.537,1.1877,-1.0981;-.089,-.2498,-1.6;-.0715,-2.3192,2.6409;-.9713,1.7366,-1.7606;1.9788,-1.8287,-.2241;2.61,-1.0854,-.0398;1.8237,2.3965,-.1348;1.0045,2.0248,-.517;1.5327,2.8713,.6509;-1.786,-2.3651,-.5136;-1.3584,-2.553,.3408;-2.3468,-1.5898,-.3377;3.4895,.3054,.2513;4.3484,.4795,-.1432;2.9461,1.1213,.1346;-1.3656,1.1263,.1411;-.5197,.531,1.1285;-1.7625,2.3902,.5241;-2.4811,.2763,-.0636; 0.7311044 0.6371962 0.4437704 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= 1.43D-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 -860.032290608370 -860.032290608 1 8.574099956561e+02 -3.680467426794e+03 1.142814325025e+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 7.6801 161.44 0.0359 0.000 50 52 0.13245 51 52 0.64541 51 53 -0.18312 51 54 0.13956 -859.750051739 2 Singlet-A 7.7928 159.10 0.0191 0.000 50 52 0.64824 50 54 0.18140 50 55 0.10022 51 52 -0.14124 3 Singlet-A 7.8453 158.04 0.0284 0.000 48 52 0.11765 49 52 0.65079 49 53 -0.18345 4 Singlet-A 8.0529 153.96 0.0743 0.000 47 52 0.10674 48 52 0.65022 48 53 0.11515 49 52 -0.13632 49 53 -0.10081 5 Singlet-A 8.1206 152.68 0.0452 0.000 46 52 0.10665 47 52 0.65801 48 52 -0.13245 6 Singlet-A 8.2743 149.84 0.0081 0.000 46 52 0.59885 46 53 0.27621 47 52 -0.14090 7 Singlet-A 8.4479 146.76 0.0059 0.000 51 52 0.22375 51 53 0.62494 51 54 -0.15741 8 Singlet-A 8.5018 145.83 0.0047 0.000 47 52 0.10457 49 53 -0.11149 50 52 0.16331 50 53 0.52760 50 54 -0.32015 50 55 -0.16180 9 Singlet-A 8.5420 145.15 0.0084 0.000 48 52 0.11500 48 53 0.10021 49 52 0.18810 49 53 0.61832 49 54 0.12591 10 Singlet-A 8.6085 144.03 0.0326 0.000 45 52 0.66092 45 53 -0.15639 11 Singlet-A 8.6599 143.17 0.0135 0.000 50 52 -0.14089 50 53 0.41800 50 54 0.39320 50 55 0.23935 50 57 0.13160 51 53 -0.10796 51 54 -0.18690 12 Singlet-A 8.6906 142.66 0.0118 0.000 44 52 0.26042 50 54 0.16792 51 53 0.19788 51 54 0.54827 13 Singlet-A 8.7012 142.49 0.0030 0.000 44 52 0.56827 48 53 -0.26901 51 54 -0.24867 14 Singlet-A 8.7654 141.45 0.0016 0.000 44 52 0.29497 48 52 -0.10402 48 53 0.60826 49 53 -0.12120 15 Singlet-A 8.8414 140.23 0.0028 0.000 47 53 0.67270 16 Singlet-A 8.9477 138.57 0.0049 0.000 43 52 -0.23587 48 54 0.10609 49 53 -0.12773 49 54 0.59999 51 55 -0.11807 17 Singlet-A 9.0566 136.90 0.0102 0.000 43 52 0.26107 49 54 0.23585 50 55 0.11113 51 55 0.55334 51 57 0.12605 18 Singlet-A 9.1186 135.97 0.0135 0.000 43 52 0.12952 46 52 -0.27741 46 53 0.57956 51 55 -0.13094 19 Singlet-A 9.1309 135.78 0.0047 0.000 43 52 0.53981 46 53 -0.16744 49 54 0.14258 51 55 -0.29950 20 Singlet-A 9.1707 135.20 0.0091 0.000 47 54 -0.29926 48 54 0.42200 50 54 0.25571 50 55 -0.33008 PT3492.600S Mon Apr 24 22:42:36 2023 -24.65603 -24.64724 -24.63617 -19.19218 -19.16968 -19.15337 -19.15220 -19.14983 -19.14067 -19.14019 -6.86434 -1.20419 -1.16349 -1.15621 -1.10016 -1.05934 -1.04590 -1.03965 -1.03853 -1.02699 -1.01949 -0.60005 -0.59713 -0.58909 -0.58048 -0.56533 -0.56162 -0.55615 -0.55063 -0.53080 -0.50891 -0.50425 -0.46597 -0.45189 -0.44424 -0.43480 -0.43068 -0.42047 -0.41847 -0.41009 -0.39873 -0.39416 -0.38734 -0.37273 -0.37049 -0.36534 -0.35089 -0.34876 -0.34409 -0.33783 -0.33636 -0.02304 -0.00136 0.01354 0.02963 0.04426 0.05523 0.07186 0.07846 0.08901 0.09757 0.10359 0.11847 0.12198 0.12970 0.13799 0.14027 0.14438 0.15205 0.15512 0.16540 0.17184 0.17816 0.19266 0.19440 0.19798 0.20209 0.20612 0.21728 0.22154 0.22990 0.23576 0.23928 0.24074 0.24801 0.25969 0.26052 0.26705 0.27062 0.27258 0.27808 0.28600 0.28744 0.29055 0.30115 0.31213 0.31430 0.32853 0.33275 0.34536 0.35392 0.36439 0.37065 0.39533 0.40175 0.41237 0.43146 0.44918 0.45326 0.47661 0.48065 0.48906 0.49560 0.50139 0.50688 0.51558 0.51776 0.54649 0.55359 0.56664 0.57098 0.57968 0.59247 0.59643 0.61126 0.62119 0.63175 0.63305 0.64997 0.66139 0.74790 0.91106 0.92940 0.93642 0.94368 0.95183 0.96291 0.97037 0.99240 0.99778 1.00044 1.00591 1.01022 1.02648 1.02779 1.03435 1.04685 1.05984 1.08166 1.09774 1.10757 1.12562 1.14919 1.18408 1.19484 1.22072 1.23416 1.26945 1.27717 1.28363 1.29495 1.30941 1.31289 1.32231 1.33456 1.34285 1.35670 1.37288 1.37524 1.38928 1.40311 1.41629 1.42251 1.42677 1.44773 1.45596 1.46553 1.46880 1.47923 1.50955 1.51433 1.52493 1.53537 1.54810 1.56264 1.57339 1.59280 1.61591 1.62977 1.63870 1.66781 1.67477 1.69399 1.73045 1.74329 1.75084 1.76254 1.79720 1.82474 1.85891 1.95307 1.99031 2.00177 2.01350 2.02373 2.06203 2.07974 2.13481 2.15432 2.17185 2.20184 2.21922 2.24389 2.27504 2.29276 2.31612 2.34738 2.37759 2.41715 2.42626 2.44908 2.47291 2.48051 2.55714 2.61744 2.63825 2.66421 2.68651 2.70393 2.71171 2.75694 2.76557 2.79074 2.84038 2.90831 3.04801 3.05920 3.08896 3.09371 3.10692 3.11835 3.12034 3.14860 3.15742 3.16110 3.18505 3.19107 3.21222 3.27179 3.27924 3.28769 3.29281 3.30957 3.32527 3.33207 3.47436 3.50317 3.65176 3.66484 3.67533 3.71713 3.73552 3.78652 3.80008 3.80630 3.81775 3.83373 3.84636 3.84875 3.86244 3.87539 3.87962 3.89144 3.89546 3.90308 3.91339 3.92792 3.96502 3.98489 4.08684 4.23165 4.25465 4.36618 4.65613 4.66214 4.95219 4.95525 4.97478 4.99194 5.00036 5.10812 5.17250 5.27315 5.33067 5.37743 5.38061 5.40686 5.43432 5.53278 5.61009 5.62882 5.65086 5.66013 5.68391 5.69288 5.78858 6.31222 6.33196 6.35537 6.40276 6.43708 6.46364 6.50634 6.62048 6.67874 14.54631 49.86219 49.86754 49.87553 49.89770 49.91151 49.93926 49.96063 66.82880 66.83938 66.85049 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 -0.665161 0.475485 0.414177 0.334588 -0.660259 0.298706 -0.832649 0.475551 0.317995 0.299653 -0.678282 0.442611 -0.632398 0.370466 0.268661 -0.574552 0.327297 0.301711 -0.714024 0.284871 0.424785 0.845538 -0.419267 -0.301740 -0.403763 0.00000 2.5231 -1.0526 0.7453 2.8336 -70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581 -2.8633 -4.6905 7.5539 5.0864 1.3198 -10.4581 53.8686 7.2693 25.9651 6.1515 6.3699 -10.4696 -9.4265 -5.8697 23.8347 14.3937 -1142.9668 -1221.5858 -359.1520 51.0988 -53.9134 -0.2156 -38.6625 5.0430 -80.1711 -490.0241 -304.5486 -215.2256 -16.8039 29.9299 -6.5688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322906 RMSD=1.747e-09 PG=C01[X(B1F3H14O7)] 0 0.7784782697 1.4335185113 1.4525458031 0 1.6293964637 0.9138802627 1.0642199291 0 0.5671015762 2.1628895561 0.7684292983 0 2.5498739757 0.427165418 -0.552009314 0 1.4799875121 0.9960678901 -2.041245863 0 0.7030869139 0.4182452493 -1.9008040472 0 -1.2401134426 -0.1540952567 1.1001111934 0 -0.0140627843 0.8026859405 1.4168538509 0 1.7326443784 0.9079003581 -2.965630212 0 -1.985210776 -0.080657935 1.7069687287 0 2.6983325949 0.2821998173 0.4002095914 0 2.7085623274 -0.6986887876 0.5508243361 0 -0.1558702576 -2.7591957754 1.0989685718 0 -0.5675551556 -1.8743301031 1.153670185 0 -0.6118917066 -3.1958265923 0.3717835465 0 0.1794025729 3.0017731167 -0.4966268612 0 0.7024992158 2.6035826811 -1.2149169556 0 -0.7313816681 2.7061481245 -0.6686623064 0 2.4952734592 -2.3375559073 0.7979749798 0 2.9940389185 -2.8435199071 1.4452525262 0 1.5444053106 -2.576410976 0.9136564047 0 -1.7118334883 -0.0286367819 -0.3096918337 0 -0.5961698033 -0.4193699743 -1.1144124077 0 -2.797464072 -0.8488108112 -0.5343137857 0 -2.0200933984 1.3240930864 -0.5989182552 Gaussian 16 24-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 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:.7785,1.4335,1.4525;1.6294,.9139,1.0642;.5671,2.1629,.7684;2.5499,.4272,-.552;1.48,.9961,-2.0412;.7031,.4182,-1.9008;-1.2401,-.1541,1.1001;-.0141,.8027,1.4169;1.7326,.9079,-2.9656;-1.9852,-.0807,1.707;2.6983,.2822,.4002;2.7086,-.6987,.5508;-.1559,-2.7592,1.099;-.5676,-1.8743,1.1537;-.6119,-3.1958,.3718;.1794,3.0018,-.4966;.7025,2.6036,-1.2149;-.7314,2.7061,-.6687;2.4953,-2.3376,.798;2.994,-2.8435,1.4453;1.5444,-2.5764,.9137;-1.7118,-.0286,-.3097;-.5962,-.4194,-1.1144;-2.7975,-.8488,-.5343;-2.0201,1.3241,-.5989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF21 gas 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 51 820.2377730208 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) -0.0269575160 0.000000 1.069992 0.000000 1.022095 1.666129 0.000000 2.858117 1.922594 2.947488 0.000000 3.590273 3.110144 3.176336 1.919930 0.000000 3.504486 3.145643 3.191721 2.286908 0.978354 0.000000 2.592188 3.062017 2.957103 4.175089 4.311606 3.620648 0.000000 1.013580 1.684539 1.615042 3.254414 3.772007 3.415985 1.587122 0.000000 4.550493 4.031177 4.108125 2.593171 0.962339 1.560002 5.147366 4.718922 0.000000 3.161556 3.803632 3.525430 5.091941 5.216900 4.526795 0.963763 2.179424 6.052510 0.000000 2.473618 1.408032 2.866134 0.974564 2.820404 3.048635 4.023875 2.943053 3.557096 4.875947 0.000000 3.014073 2.007126 3.580759 1.583973 3.331730 3.358564 4.023722 3.227510 3.987355 4.873411 0.992437 0.000000 4.310090 4.084100 4.985867 4.494405 5.161297 4.453378 2.821725 3.578849 5.790945 3.300108 4.229045 3.570872 0.000000 3.583712 3.550875 4.211294 4.233744 4.758057 4.024953 1.847813 2.746276 5.477258 2.352264 3.985517 3.532492 0.977478 0.000000 4.952980 4.732075 5.501199 4.896553 5.269786 4.467140 3.190181 4.175844 5.785824 3.656911 4.801569 4.158505 0.963016 1.536120 0.000000 2.572467 2.982955 1.566654 3.500115 2.846089 2.986733 3.811050 2.921442 3.590660 4.363802 3.813844 4.602958 5.987244 5.201712 6.307973 0.000000 2.913791 2.984744 2.036223 2.930705 1.967590 2.290446 4.091196 3.268472 2.646041 4.792322 3.461330 4.248191 5.903411 5.222542 6.154542 0.973718 0.000000 2.898066 3.433421 2.011572 3.996750 3.114244 2.968227 3.401229 2.913261 3.818531 3.870659 4.333700 4.991320 5.772843 4.932395 5.994173 0.972892 1.537832 0.000000 4.194860 3.375273 4.896195 3.077194 4.495000 4.253208 4.337269 4.067050 5.027854 5.098490 2.657550 1.671066 2.701285 3.118015 3.251575 5.962188 5.628554 6.164518 0.000000 4.816827 4.015656 5.604663 3.857942 5.402819 5.204197 5.027939 4.726976 5.926226 5.700424 3.309030 2.341324 3.170008 3.702607 3.778782 6.772040 6.480631 7.010436 0.961111 0.000000 4.117837 3.494571 4.841196 3.490074 4.636615 4.194874 3.695392 3.755040 5.217732 4.395033 3.125193 2.238917 1.720084 2.238504 2.308012 5.913397 5.663212 5.965599 0.987210 1.566965 0.000000 3.383051 3.733603 3.340461 4.292857 3.773065 2.926292 1.491913 2.560172 4.449218 2.035770 4.477739 4.552950 3.444024 2.618661 3.421311 3.577024 3.684700 2.927319 4.925219 5.757485 4.311708 0.000000 3.451395 3.387793 3.400935 3.306132 2.678230 1.734381 2.321454 2.870467 3.257611 3.162966 3.693241 3.711103 3.250800 2.694796 3.149244 3.561936 3.291639 3.160038 4.110193 5.031698 3.653485 1.430019 0.000000 4.684443 5.025881 4.699764 5.497495 4.896020 3.965676 2.362058 3.779129 5.433159 2.504628 5.688260 5.613946 3.646258 2.978838 3.332600 4.867253 4.963062 4.113937 5.657245 6.437317 4.892142 1.379034 2.316599 0.000000 3.471668 4.031511 3.044141 4.657390 3.799799 3.151377 2.383298 2.891256 4.456185 2.700307 4.934303 5.270080 4.799104 3.925729 4.832698 2.768186 3.070677 1.890957 5.978923 6.832946 5.496132 1.417235 2.309319 2.308677 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:.1456,-1.2211,-1.7697;.9857,-1.4683,-1.1549;-.6392,-1.7534,-1.3882;1.5119,-2.025,.6085;-.0532,-2.039,1.7205;-.2575,-1.0823,1.7087;-.537,1.1877,-1.0981;-.089,-.2498,-1.6;-.0715,-2.3192,2.6409;-.9713,1.7366,-1.7606;1.9788,-1.8287,-.2241;2.61,-1.0854,-.0398;1.8237,2.3965,-.1348;1.0045,2.0248,-.517;1.5327,2.8713,.6509;-1.786,-2.3651,-.5136;-1.3584,-2.553,.3408;-2.3468,-1.5898,-.3377;3.4895,.3054,.2513;4.3484,.4795,-.1432;2.9461,1.1213,.1346;-1.3656,1.1263,.1411;-.5197,.531,1.1285;-1.7625,2.3902,.5241;-2.4811,.2763,-.0636; 0.7311044 0.6371962 0.4437704 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.47D-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= 621 615 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037844006909 -860.076199697806 -0.038355690897 -860.076393311686 -0.000193613880 -860.076694362411 -0.000301050725 -860.076711061338 -0.000016698927 -860.076712389703 -0.000001328364 -860.076712494481 -0.000000104778 -860.076712509256 -0.000000014776 -860.076712509345 -0.000000000089 -860.076712509444 -0.000000000098 -860.076712509 10 8.572775174859e+02 -3.680707041350e+03 1.143141995850e+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. PT1585.900S Mon Apr 24 22:45:55 2023 -24.65202 -24.64358 -24.63309 -19.19043 -19.16679 -19.15204 -19.14913 -19.14811 -19.13948 -19.13925 -6.85218 -1.19852 -1.15854 -1.15141 -1.09727 -1.05557 -1.04353 -1.03698 -1.03526 -1.02363 -1.01713 -0.59654 -0.59284 -0.58641 -0.57639 -0.56306 -0.55837 -0.55386 -0.54812 -0.52635 -0.50413 -0.49967 -0.46399 -0.45022 -0.44248 -0.43292 -0.42884 -0.41910 -0.41579 -0.40777 -0.39698 -0.39167 -0.38616 -0.37043 -0.36804 -0.36319 -0.35062 -0.34791 -0.34176 -0.33759 -0.33576 -0.02218 -0.00111 0.01333 0.02893 0.04390 0.05426 0.07070 0.07747 0.08859 0.09598 0.10152 0.11703 0.12099 0.12786 0.13491 0.13839 0.14303 0.15004 0.15368 0.16298 0.17029 0.17399 0.18839 0.19285 0.19428 0.19809 0.20131 0.21401 0.21654 0.22293 0.22956 0.23397 0.23665 0.24438 0.24987 0.25701 0.25819 0.26053 0.26865 0.27014 0.27627 0.28129 0.28556 0.29226 0.30028 0.30588 0.31534 0.32490 0.33555 0.34483 0.35471 0.35845 0.37946 0.38786 0.39612 0.40321 0.42413 0.43098 0.43831 0.44356 0.45820 0.46532 0.47288 0.47643 0.48254 0.48526 0.49618 0.50337 0.51258 0.52472 0.52993 0.53967 0.54568 0.55714 0.56432 0.57254 0.57827 0.59181 0.60303 0.60440 0.61969 0.62471 0.63725 0.65076 0.65893 0.66312 0.66894 0.69386 0.70602 0.72068 0.73569 0.74799 0.75637 0.77301 0.78099 0.79197 0.79983 0.81107 0.81530 0.82278 0.83881 0.84866 0.86789 0.88049 0.88377 0.89130 0.89765 0.91042 0.91594 0.92397 0.93498 0.94350 0.94812 0.96538 0.96738 0.97157 0.98501 0.99129 0.99837 1.02103 1.02359 1.03092 1.04058 1.04486 1.05617 1.06339 1.07146 1.07520 1.09211 1.09479 1.10424 1.10541 1.11043 1.12352 1.13819 1.14618 1.15961 1.16574 1.17227 1.18555 1.19100 1.20186 1.21518 1.22892 1.23659 1.24598 1.25412 1.26420 1.28121 1.28329 1.30160 1.30521 1.31584 1.33208 1.33712 1.34935 1.36035 1.36666 1.38207 1.38604 1.39078 1.39661 1.40341 1.41134 1.41881 1.42735 1.43425 1.44868 1.45172 1.45757 1.47415 1.49060 1.50565 1.51675 1.52173 1.53971 1.55441 1.55579 1.57508 1.59122 1.60224 1.61584 1.62253 1.62800 1.64450 1.65856 1.66813 1.67882 1.71129 1.71375 1.72585 1.73237 1.75467 1.77377 1.77947 1.81609 1.82696 1.84725 1.87331 1.88511 1.89104 1.89641 1.91998 1.94786 1.98156 1.99945 2.01270 2.04439 2.05060 2.09990 2.10489 2.15325 2.19451 2.21443 2.22028 2.23052 2.26240 2.28005 2.30602 2.31913 2.37146 2.44020 2.56471 2.58912 2.62352 2.64905 2.68015 2.68793 2.71062 2.73345 2.75107 2.76172 2.77388 2.79691 2.80842 2.84595 2.85923 2.87310 2.91661 2.98525 2.98811 3.01666 3.02440 3.06885 3.10063 3.13972 3.15727 3.17849 3.21118 3.22319 3.23401 3.25372 3.26801 3.28643 3.29870 3.31512 3.33237 3.34436 3.35653 3.36151 3.39448 3.40553 3.41216 3.42580 3.42751 3.44369 3.45296 3.46537 3.47880 3.49000 3.49947 3.51261 3.51929 3.53167 3.54172 3.56955 3.57183 3.60056 3.65427 3.76015 3.77136 3.77884 3.79623 3.82141 3.86405 3.90447 3.95667 3.98348 4.00372 4.01562 4.06902 4.07979 4.09358 4.09531 4.14802 4.16306 4.16966 4.20170 4.20952 4.24643 4.25296 4.25603 4.27793 4.30351 4.31467 4.34424 4.36983 4.38888 4.40374 4.57452 4.60808 4.62797 4.63408 4.64574 4.65708 4.67024 4.68413 4.69083 4.70843 4.72397 4.73793 4.74480 4.76339 4.76919 4.81942 4.82315 4.83298 4.83895 4.86265 4.87076 4.90494 4.91536 4.91926 4.95582 4.95996 4.98668 5.00744 5.01197 5.02638 5.03957 5.04880 5.07652 5.08091 5.10474 5.11111 5.11294 5.14376 5.15537 5.16766 5.17746 5.18842 5.21262 5.22809 5.23768 5.25463 5.25875 5.27010 5.27615 5.30043 5.31158 5.32313 5.35410 5.36643 5.37112 5.38325 5.39885 5.41356 5.42097 5.42872 5.43508 5.46023 5.48031 5.49199 5.49736 5.51454 5.51911 5.54786 5.56392 5.58344 5.58647 5.59265 5.60959 5.61388 5.62666 5.67018 5.69105 5.70305 5.71569 5.72292 5.73807 5.77121 5.78126 5.79493 5.80505 5.86564 5.90315 5.92352 5.95450 6.10138 6.41934 6.46350 6.51319 6.52583 6.56513 6.59202 6.64677 6.65169 6.66089 6.66464 6.66598 6.67997 6.71666 6.73037 6.76872 6.78116 6.82438 6.86818 6.88945 6.92098 6.92945 6.93917 6.95512 6.98218 6.98646 6.99247 7.00210 7.00922 7.03335 7.06151 7.07638 7.09753 7.10548 7.15217 7.18641 7.25189 7.34903 7.37084 7.42110 7.44762 7.46358 7.67210 8.03381 8.06132 14.32485 14.35806 14.36654 14.37666 14.38541 14.38706 14.39356 14.39942 14.41027 14.41216 14.41658 14.42346 14.42807 14.43444 14.44368 14.46125 14.46968 14.47587 14.48718 14.50897 14.57937 14.65021 14.65172 14.65547 14.66524 14.67165 14.67510 14.79813 14.88681 14.97286 15.00996 15.03815 15.05059 15.06003 15.07550 16.00584 19.33758 19.35360 19.37083 19.37380 19.38500 19.40618 19.41317 19.44076 19.45504 19.48068 19.52786 19.57646 19.60157 19.63346 19.66258 49.98559 50.00002 50.00696 50.02340 50.03210 50.06118 50.14463 66.99763 67.06608 67.08971 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 -0.789536 0.588527 0.468700 0.320807 -0.635225 0.355804 -1.025960 0.581415 0.274635 0.253617 -0.748977 0.477660 -0.682807 0.442587 0.245103 -0.605004 0.303264 0.314932 -0.720326 0.240247 0.473975 1.107994 -0.442448 -0.398769 -0.400215 -0.00000 2.5823 -1.2203 0.5853 2.9155 -69.5489 -70.9719 -59.4782 5.0070 1.4154 -9.8961 -2.8826 -4.3055 7.1881 5.0070 1.4154 -9.8961 53.0666 4.8535 24.5226 6.4240 5.6693 -10.3732 -9.0336 -6.1345 22.4637 13.6614 -1138.1148 -1209.3657 -357.9749 48.6891 -51.4703 2.5392 -36.3462 5.0128 -76.7704 -483.8875 -302.9481 -213.4006 -15.2555 29.4765 -6.4730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0767125 RMSD=2.521e-09 Dipole=1.0997185,-0.3253071,-0.0231196 Quadrupole=-5.154762,-1.8207891,6.9755511,-2.7710094,-5.984112,-2.8350065 PG=C01 [X(B1F3H14O7)] 0 0.7784782697 1.4335185113 1.4525458031 0 1.6293964637 0.9138802627 1.0642199291 0 0.5671015762 2.1628895561 0.7684292983 0 2.5498739757 0.427165418 -0.552009314 0 1.4799875121 0.9960678901 -2.041245863 0 0.7030869139 0.4182452493 -1.9008040472 0 -1.2401134426 -0.1540952567 1.1001111934 0 -0.0140627843 0.8026859405 1.4168538509 0 1.7326443784 0.9079003581 -2.965630212 0 -1.985210776 -0.080657935 1.7069687287 0 2.6983325949 0.2821998173 0.4002095914 0 2.7085623274 -0.6986887876 0.5508243361 0 -0.1558702576 -2.7591957754 1.0989685718 0 -0.5675551556 -1.8743301031 1.153670185 0 -0.6118917066 -3.1958265923 0.3717835465 0 0.1794025729 3.0017731167 -0.4966268612 0 0.7024992158 2.6035826811 -1.2149169556 0 -0.7313816681 2.7061481245 -0.6686623064 0 2.4952734592 -2.3375559073 0.7979749798 0 2.9940389185 -2.8435199071 1.4452525262 0 1.5444053106 -2.576410976 0.9136564047 0 -1.7118334883 -0.0286367819 -0.3096918337 0 -0.5961698033 -0.4193699743 -1.1144124077 0 -2.797464072 -0.8488108112 -0.5343137857 0 -2.0200933984 1.3240930864 -0.5989182552