Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 8h2O-BF3/ CONF40 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.862,-.0403,.543;2.8617,.64,1.2209;1.0926,.8725,-.1974;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5966;-1.5619,-1.4186,.4819;-.1691,.8055,3.1551;-.7684,1.3219,2.5541;-.5849,-2.3129,-.3235;.4614,1.4472,3.501;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3613,.1663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084123/Gau-7556.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084123/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF40 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 21 22 26 24 25 27 28 1.3862 1.4048 1.3882 1.4945 1.0356 1.0615 1.4829 1.4127 0.9637 1.7729 0.9808 0.9866 0.9825 1.7335 0.9935 0.9638 1.6792 1.767 0.9652 0.9693 1.6697 0.9817 0.9629 1.7544 0.9629 0.9636 0.9948 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.4994 111.3893 108.2693 109.4811 110.0881 108.0909 114.0271 114.7168 106.8897 104.1848 106.4826 103.8531 103.7676 108.0529 105.4056 106.987 104.1617 98.5493 104.0085 104.3668 100.2974 102.9756 103.3276 104.3415 114.0969 105.7857 104.9911 108.334 98.6554 113.0187 114.1307 115.5917 105.9231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 10 20 18 5 5 16 10 12 10 20 18 6 7 9 11 13 14 21 27 6 7 9 11 13 14 21 27 12 10 18 26 20 23 26 26 12 10 18 26 20 23 26 26 8 8 4 3 1 1 1 1 8 8 4 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.3736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5347 174.3013 171.2403 175.6175 175.7166 175.0472 174.8913 176.8502 182.464 178.9424 174.2937 176.2817 189.2658 177.0318 184.851 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 11 21 28 11 21 28 11 27 28 11 27 28 59.4461 -176.8175 -60.2247 63.5118 -179.7649 -56.0285 -85.6644 23.4991 40.8245 149.988 63.932 -47.4986 -62.5144 -173.945 124.3668 7.9326 -128.4486 115.1172 -14.8505 102.7256 -146.3945 -123.8494 -6.2733 104.6066 47.806 -59.9067 160.7649 53.0521 -163.3876 -60.0215 -56.1543 47.2118 -98.7887 13.8549 145.2539 7.925 120.5686 -108.0323 -16.2948 -124.1606 110.9308 90.1703 -17.6955 -142.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 938.4958047077 28 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= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 40 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00214 0.00269 0.00310 0.00413 0.00579 0.00675 0.00760 0.00899 0.01435 0.01559 0.01794 0.01849 0.02137 0.02315 0.02702 0.03044 0.03438 0.03629 0.03954 0.04166 0.04500 0.04954 0.04994 0.05274 0.05425 0.05628 0.06094 0.06188 0.06563 0.06726 0.06852 0.07014 0.07216 0.07481 0.07754 0.08175 0.08365 0.08541 0.09423 0.09573 0.10830 0.11495 0.11736 0.11980 0.13299 0.13773 0.15089 0.15987 0.16179 0.17427 0.21425 0.23502 0.25513 0.27215 0.33443 0.36141 0.39283 0.41178 0.46080 0.47005 0.47984 0.48942 0.49906 0.50512 0.51181 0.51840 0.53852 0.54719 0.54753 0.54799 0.55164 0.55232 0.58030 0.60598 0.70139 1.77524 3.50147 -1.37279359e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63319 2.68440 2.65842 2.81715 1.93460 1.97200 2.91638 2.79392 1.82613 3.43651 1.85357 1.85958 1.85327 3.36956 1.86942 1.82547 3.31608 3.43030 1.83405 1.84560 3.26922 1.85686 1.82809 3.38281 1.82437 1.83461 1.87312 1.82378 1.90730 1.93883 1.89750 1.90869 1.92353 1.88798 1.99313 2.03122 1.86937 1.84943 1.81221 1.82160 1.73701 1.94184 1.84886 1.87006 1.81890 1.74952 1.82275 1.77884 1.78920 1.81088 1.70511 1.81348 2.16987 1.67269 1.85457 1.78987 1.67169 2.11806 1.83918 2.11532 1.86258 3.06086 3.16508 3.06732 2.96366 2.94737 2.86064 3.01229 2.94112 3.04029 3.18308 3.07804 3.01600 3.03393 3.26545 3.16096 3.17660 1.25289 -2.83726 -0.83717 1.35586 -2.92309 -0.73006 -1.51800 0.40210 0.73780 2.65789 1.05686 -0.88050 -1.17367 -3.11103 2.13283 0.16937 -2.27823 2.04149 -0.14646 1.70606 -2.61616 -2.00181 -0.14929 1.81167 1.15342 -0.68278 3.13341 1.29722 -2.55033 -0.71422 -0.66962 1.16649 -1.81546 -0.02040 2.29169 0.04558 1.84064 -2.13046 -0.57956 -2.30295 1.85526 1.16802 -0.55538 -2.68034 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00010 -0.00003 0.00004 -0.00012 0.00020 0.00040 -0.00059 0.00002 -0.00032 0.00003 0.00002 0.00001 -0.00012 0.00001 0.00001 -0.00007 0.00004 0.00001 0.00001 0.00027 -0.00000 0.00001 0.00015 0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00004 -0.00000 -0.00008 0.00002 -0.00002 0.00009 0.00002 0.00006 -0.00020 0.00003 -0.00031 -0.00004 -0.00002 0.00002 0.00002 0.00007 0.00003 0.00007 0.00011 -0.00005 -0.00011 -0.00002 0.00023 0.00002 0.00003 -0.00036 -0.00010 0.00003 0.00000 0.00033 0.00002 -0.00022 0.00023 0.00017 0.00014 0.00026 0.00037 -0.00001 -0.00025 -0.00019 0.00006 0.00002 -0.00023 0.00021 -0.00047 -0.00001 -0.00006 0.00013 0.00023 0.00015 0.00025 0.00019 0.00029 -0.00006 -0.00004 0.00009 0.00011 0.00017 0.00040 0.00015 0.00038 -0.00002 -0.00014 0.00008 -0.00004 0.00001 -0.00005 -0.00015 0.00021 0.00015 0.00005 0.00034 0.00037 0.00021 0.00024 -0.00008 0.00010 -0.00001 0.00016 0.00007 -0.00035 0.00009 0.00012 -0.00030 0.00014 -0.00016 0.00005 -0.00021 -0.00029 -0.00008 -0.00035 -0.00000 -0.00001 -0.00006 0.00007 0.00003 0.00006 -0.00013 -0.00014 -0.00001 0.00011 -0.00001 0.00001 -0.00000 -0.00022 -0.00002 0.00001 0.00017 0.00008 0.00000 -0.00001 0.00022 0.00002 0.00001 -0.00019 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00000 -0.00004 -0.00004 0.00003 -0.00004 0.00007 0.00002 0.00010 -0.00001 -0.00002 0.00008 -0.00000 -0.00019 -0.00003 0.00011 0.00009 0.00010 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00013 0.00016 0.00005 -0.00000 0.00009 -0.00001 0.00002 0.00008 -0.00021 -0.00017 -0.00003 -0.00019 -0.00004 0.00003 0.00004 -0.00005 -0.00014 0.00003 -0.00004 -0.00020 -0.00005 -0.00007 -0.00004 -0.00006 -0.00004 -0.00006 0.00002 0.00006 -0.00005 -0.00001 -0.00004 -0.00009 -0.00001 -0.00006 0.00016 0.00023 0.00011 0.00018 -0.00000 0.00016 0.00007 -0.00009 0.00007 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 0.00005 -0.00012 0.00001 0.00006 0.00005 0.00019 0.00006 0.00005 0.00018 -0.00004 -0.00003 -0.00023 -0.00001 -0.00000 -0.00019 -0.00004 0.00009 -0.00009 0.00011 -0.00008 0.00026 0.00027 -0.00072 0.00001 -0.00022 0.00002 0.00003 0.00001 -0.00034 -0.00000 0.00001 0.00010 0.00012 0.00001 0.00000 0.00049 0.00001 0.00001 -0.00004 0.00000 -0.00000 -0.00005 0.00001 0.00002 0.00006 -0.00001 0.00000 -0.00009 0.00001 -0.00006 0.00005 0.00006 0.00002 -0.00013 0.00005 -0.00021 -0.00005 -0.00004 0.00011 0.00002 -0.00012 0.00001 0.00018 0.00020 0.00005 -0.00009 -0.00001 0.00020 -0.00000 0.00001 -0.00037 -0.00014 -0.00011 0.00016 0.00038 0.00002 -0.00013 0.00022 0.00019 0.00022 0.00005 0.00020 -0.00004 -0.00044 -0.00022 0.00009 0.00006 -0.00028 0.00007 -0.00043 -0.00005 -0.00026 0.00008 0.00016 0.00011 0.00019 0.00015 0.00023 -0.00004 0.00002 0.00004 0.00010 0.00014 0.00031 0.00014 0.00031 0.00013 0.00008 0.00019 0.00014 0.00001 0.00011 -0.00008 0.00012 0.00022 0.00003 0.00034 0.00037 0.00020 0.00023 -0.00015 0.00015 -0.00013 0.00017 0.00013 -0.00030 0.00027 0.00018 -0.00025 0.00032 -0.00020 0.00002 -0.00044 -0.00030 -0.00009 -0.00054 2.63315 2.68449 2.65833 2.81725 1.93452 1.97226 2.91665 2.79319 1.82614 3.43629 1.85359 1.85962 1.85328 3.36922 1.86942 1.82548 3.31617 3.43042 1.83406 1.84560 3.26971 1.85687 1.82810 3.38277 1.82437 1.83461 1.87306 1.82379 1.90732 1.93888 1.89749 1.90869 1.92345 1.88800 1.99307 2.03127 1.86942 1.84945 1.81208 1.82165 1.73680 1.94179 1.84883 1.87016 1.81891 1.74941 1.82275 1.77901 1.78940 1.81093 1.70502 1.81347 2.17007 1.67268 1.85458 1.78950 1.67155 2.11795 1.83935 2.11570 1.86260 3.06073 3.16530 3.06751 2.96388 2.94742 2.86084 3.01224 2.94068 3.04006 3.18317 3.07810 3.01572 3.03400 3.26502 3.16092 3.17634 1.25298 -2.83710 -0.83706 1.35605 -2.92294 -0.72983 -1.51804 0.40212 0.73784 2.65799 1.05700 -0.88019 -1.17353 -3.11071 2.13297 0.16945 -2.27804 2.04163 -0.14646 1.70616 -2.61624 -2.00169 -0.14907 1.81171 1.15376 -0.68241 3.13361 1.29745 -2.55048 -0.71407 -0.66975 1.16666 -1.81533 -0.02070 2.29196 0.04576 1.84039 -2.13013 -0.57976 -2.30294 1.85482 1.16772 -0.55546 -2.68089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.001058 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.982029e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 21 22 26 24 25 27 28 1.3934 1.4205 1.4068 1.4908 1.0237 1.0435 1.5433 1.4785 0.9663 1.8185 0.9809 0.984 0.9807 1.7831 0.9893 0.966 1.7548 1.8152 0.9705 0.9766 1.73 0.9826 0.9674 1.7901 0.9654 0.9708 0.9912 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.2804 111.0867 108.7187 109.3598 110.2104 108.1734 114.1979 116.3803 107.1068 105.9646 103.8322 104.3699 99.5231 111.2593 105.9321 107.1464 104.2151 100.2403 104.4357 101.9198 102.5134 103.7556 97.6956 103.9048 124.3243 95.8378 106.2592 102.5519 95.7806 121.3558 105.3774 121.1992 106.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 12 10 20 18 5 5 16 10 12 10 20 6 7 9 11 13 14 21 27 6 7 9 11 13 14 21 12 10 18 26 20 23 26 26 12 10 18 26 20 23 26 8 8 4 3 1 1 1 1 8 8 4 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3455 175.7446 169.8052 168.8717 163.9027 172.5912 168.514 174.1956 182.3768 176.3588 172.804 173.8311 187.0967 181.1099 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 11 21 28 11 21 28 11 27 28 11 27 71.7856 -162.5629 -47.9664 77.6851 -167.4807 -41.8292 -86.9749 23.0384 42.2726 152.2859 60.5536 -50.4487 -67.2464 -178.2487 122.2023 9.704 -130.5331 116.9686 -8.3917 97.7498 -149.8951 -114.6953 -8.5538 103.8013 66.0859 -39.1202 179.5313 74.3252 -146.123 -40.9221 -38.3662 66.8347 -104.0181 -1.1687 131.3041 2.6116 105.461 -122.0662 -33.2061 -131.9496 106.2988 66.9227 -31.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0287516712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.862,-.0403,.543;2.8616,.64,1.2209;1.0926,.8725,-.1975;2.3911,-.9991,-.3102;1.0042,-.7371,1.5492;.5573,-.102,2.2343;.2323,-1.3366,1.1351;-.5071,2.5884,-2.511;-1.3889,.5212,-2.6501;-.8404,-2.0818,.5965;-1.5619,-1.4186,.4819;-.1691,.8055,3.155;-.7684,1.3219,2.5541;-.585,-2.3129,-.3235;.4614,1.4472,3.5009;-.1089,1.7439,-2.7496;.3935,1.4898,-1.9656;-2.041,-.2011,-2.5273;-1.5004,-1.0056,-2.5136;-1.7607,2.0735,1.427;-2.1238,1.3187,.9149;-1.1361,2.4916,.8252;-.1942,-2.4327,-2.0426;-.1631,-3.3353,-2.3767;.7072,-2.1033,-2.1301;-2.6387,-.1263,.0634;-2.4702,-.1025,-.9167;-3.567,-.3612,.1663; 0.000000 1.386243 0.000000 1.404813 2.279310 0.000000 1.388234 2.291844 2.280673 0.000000 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3.12049 3.13555 3.14225 3.15171 3.16827 3.17949 3.18705 3.20657 3.24120 3.29467 3.30620 3.31097 3.31844 3.32397 3.33971 3.35373 3.36150 3.46330 3.57833 3.66081 3.68328 3.69856 3.71130 3.71547 3.75957 3.77865 3.80256 3.80368 3.80959 3.82911 3.83535 3.85116 3.89185 3.89662 3.90053 3.91215 3.92393 3.93195 3.94128 3.95025 3.96364 3.96642 3.99160 4.10217 4.26340 4.27789 4.41083 4.66043 4.68161 4.99352 5.00037 5.00472 5.01589 5.02811 5.03804 5.06831 5.11615 5.36497 5.38374 5.39120 5.39940 5.41957 5.46866 5.48747 5.61240 5.61515 5.63945 5.66321 5.66921 5.68327 5.71426 5.74201 5.84826 6.31619 6.32735 6.34149 6.41017 6.41999 6.44619 6.49552 6.60257 6.66810 14.59021 49.87539 49.88583 49.89588 49.91832 49.93613 49.94292 49.95747 49.98463 66.83127 66.84271 66.84905 1-A. 5.6544 2.5640 -0.8285 6.2637 -82.0032 -75.1401 -73.0240 -12.1678 -11.5692 12.1108 -5.2808 1.5823 3.6984 -12.1678 -11.5692 12.1108 -32.9879 -41.9639 29.5848 62.0658 15.7504 -29.8079 25.8481 15.0990 -29.1423 4.1805 -1822.0899 -1289.4177 -811.8665 -145.9966 -122.6592 -27.3168 3.4250 -44.7085 93.8237 -403.4999 -405.7093 -282.1441 84.9453 -92.3998 19.6139 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; 0.000000 1.393426 0.000000 1.420522 2.294925 0.000000 1.406776 2.308932 2.306904 0.000000 1.490769 2.344636 2.388190 2.347255 0.000000 2.126398 2.720548 2.597599 3.257895 1.023746 0.000000 2.166521 3.276822 2.845761 2.554555 1.043536 1.662986 0.000000 4.440793 5.358530 3.108106 4.788672 5.082501 5.091615 5.057208 0.000000 4.374974 5.644053 3.559510 4.181858 4.751163 5.074931 4.301405 2.297173 0.000000 3.478636 4.696186 3.928413 3.466464 2.521322 2.968854 1.478476 5.412065 4.104870 0.000000 3.828707 5.105940 3.931684 3.978887 2.945070 3.146350 1.988608 4.900050 3.639874 0.984050 0.000000 3.466000 3.851842 3.469848 4.709055 2.561882 1.543281 2.978806 5.362890 5.734836 3.949704 3.816259 0.000000 3.532992 4.118533 3.155485 4.736390 2.859927 1.966092 3.126858 4.537157 5.054883 3.944035 3.598232 0.989257 0.000000 3.520539 4.803402 3.959667 3.133799 2.931564 3.583955 1.959844 5.283009 3.687822 0.980708 1.552148 4.713723 4.633282 0.000000 3.730417 3.784139 3.700794 5.082030 3.081437 2.096654 3.712956 5.686363 6.352629 4.826930 4.739966 0.965994 1.560898 5.541803 0.000000 4.040085 5.016714 2.839958 4.136231 4.825065 5.027223 4.764422 0.966346 1.818521 5.102624 4.721143 5.571109 4.849360 4.821847 5.937157 0.000000 3.098021 4.046731 1.888745 3.308817 3.978175 4.213088 4.044586 1.528525 2.208280 4.606378 4.352258 4.874334 4.255246 4.383915 5.201771 0.970540 0.000000 4.762812 6.109881 4.166560 4.454482 4.904617 5.273415 4.264134 3.214598 0.980868 3.734318 3.242651 5.966886 5.342035 3.252602 6.689563 2.796401 3.091747 0.000000 4.321277 5.678285 3.995904 3.793483 4.469270 5.003261 3.785125 3.751181 1.547117 3.229328 2.982371 5.917374 5.430596 2.559788 6.652084 3.158207 3.215617 0.976648 0.000000 3.967294 4.834519 3.037962 4.924046 3.716624 3.170808 3.720777 3.080481 3.823410 4.188793 3.552975 2.728527 1.754792 4.642888 3.199832 3.585699 3.282169 4.216781 4.577837 0.000000 4.109938 5.176262 3.326871 4.860169 3.696013 3.296590 3.424415 3.215749 3.353369 3.557245 2.787699 3.073797 2.205632 3.996412 3.756930 3.597954 3.391538 3.548456 3.927273 0.982608 0.000000 3.296008 4.170117 2.180997 4.215131 3.383938 3.021396 3.499597 2.423723 3.342575 4.141385 3.641431 2.969945 2.114182 4.438877 3.346463 2.816654 2.387490 3.897714 4.182288 0.967382 1.535644 0.000000 3.799532 5.047224 4.101536 2.844170 3.909293 4.731375 3.228662 5.051223 3.191290 2.766045 3.119937 5.995211 5.800390 1.815235 6.705691 4.325686 4.015126 2.832768 1.863064 5.478720 4.916817 5.011981 0.000000 4.549841 5.699174 4.963244 3.425841 4.680080 5.558355 4.009564 5.888524 3.949068 3.465185 3.907358 6.873455 6.729075 2.490672 7.579795 5.110012 4.845830 3.521844 2.555058 6.442596 5.863334 5.972736 0.965417 0.000000 3.036624 4.197344 3.476413 1.927304 3.397533 4.297673 2.943351 4.883774 3.386297 2.950828 3.412717 5.666539 5.534735 2.143850 6.277685 4.116248 3.632656 3.298276 2.400149 5.347034 4.942634 4.763526 0.970833 1.548993 0.000000 4.700088 5.983132 4.236657 5.017443 4.101404 4.020302 3.385732 4.037398 3.038754 2.752147 1.783097 4.186662 3.574649 3.060378 5.054100 4.136899 4.075894 2.708174 3.024403 2.767296 1.790103 3.082116 4.076883 4.916647 4.438767 0.000000 4.665681 6.011748 4.117970 4.764016 4.337874 4.439194 3.615564 3.560067 2.157767 2.961919 2.125550 4.824473 4.181488 2.945878 5.644394 3.519279 3.593773 1.729997 2.163075 3.159336 2.264510 3.216349 3.519684 4.338047 3.949560 0.991210 0.000000 5.652057 6.923911 5.187522 5.949853 4.972420 4.834267 4.215974 4.705751 3.679504 3.401295 2.429357 4.834828 4.225256 3.727299 5.712150 4.880794 4.932712 3.221612 3.635736 3.400634 2.434291 3.866587 4.766101 5.526514 5.242595 0.965104 1.569805 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6171,-.9573,.2952;-2.9424,-1.1933,.655;-.9877,-.182,1.3055;-.915,-2.1649,.1289;-1.597,-.2252,-1.0032;-1.9025,.7499,-.94;-.693,-.2304,-1.5245;1.4147,.9542,2.9173;2.5716,-.1607,1.2755;.5625,-.1866,-2.304;1.0704,.5812,-1.9563;-2.1695,2.2672,-.8496;-1.428,2.5284,-.2492;1.061,-.9705,-1.9899;-2.9829,2.4513,-.3621;1.4713,.0113,2.7131;.6167,-.1952,2.302;3.0887,-.2382,.4456;2.6926,-1.0013,-.0177;.0135,2.6312,.7463;.7418,2.4041,.127;-.1216,1.819,1.2541;1.7184,-2.2957,-.9377;2.0578,-3.1364,-1.2694;.8776,-2.4972,-.496;1.9853,1.7721,-.9949;2.4975,1.1048,-.4707;2.6324,2.3585,-1.4057; 0.5951476 0.4833067 0.4202908 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 2.22463087e+00 1.00876721e+00 -3.25956490e-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 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005531357 -0.003845050 0.004419562 0.007294723 0.004919210 0.005346671 -0.006548828 0.006840195 -0.005681216 0.003301149 -0.007255134 -0.006101777 -0.001004018 -0.001067152 0.001725136 0.002464845 -0.002084838 -0.003451236 0.003294778 0.002796274 0.000797039 -0.001082774 0.002443466 -0.000301060 0.000948676 0.001448037 -0.000863296 -0.002051072 -0.002953229 0.000398434 -0.000775965 0.000672939 -0.000027530 -0.001554943 0.000395812 0.002370541 -0.000543975 0.000097866 0.000113029 0.000043729 -0.000368089 -0.001384835 0.001634976 0.001474906 0.001644492 -0.000687058 -0.000019960 -0.002186459 0.003340138 -0.001838789 0.004576713 -0.002395949 0.000251405 -0.001031920 0.002653783 -0.003989417 0.000309380 -0.001068265 0.001259631 0.001853629 -0.001042659 -0.002443025 -0.001551894 0.001852051 0.002187434 -0.001869138 -0.002740985 0.002243696 0.000694031 -0.000576005 -0.003131424 -0.001534736 0.003356892 0.001666769 -0.000031154 0.000399998 0.000687628 0.001141782 -0.000432181 -0.000089041 0.000090354 -0.002549704 -0.000300120 0.000535458 0.007294723 0.002739083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558341545506 -936.558342055370 -0.000000509864 -936.558342052624 0.000000002745 -936.558342063293 -0.000000010668 -936.558342063372 -0.000000000079 -936.558342063379 -0.000000000007 -936.558342063 6 9.335114454668e+02 -4.123837542057e+03 1.301497069704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT29818.500S Fri May 5 10:53:24 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.978787 -0.418622 -0.437634 -0.436126 -0.950724 0.572224 0.588975 0.312459 0.414471 -0.785574 0.415776 -0.772255 0.449459 0.408371 0.326503 -0.663186 0.353087 -0.762420 0.362683 -0.660005 0.389253 0.293285 -0.646914 0.345251 0.317393 -0.786057 0.451720 0.339821 -0.00000 -24.65781 -24.65751 -24.64978 -19.16473 -19.14148 -19.13613 -19.13291 -19.13138 -19.13028 -19.12450 -19.11632 -6.87475 -1.21259 -1.17030 -1.16600 -1.06558 -1.03359 -1.02716 -1.02371 -1.02170 -1.01140 -1.00718 -0.99760 -0.59939 -0.58031 -0.55667 -0.54922 -0.54405 -0.54127 -0.53486 -0.53243 -0.52823 -0.52595 -0.51203 -0.50333 -0.44453 -0.44280 -0.43035 -0.42771 -0.41900 -0.41337 -0.41231 -0.40557 -0.39928 -0.39633 -0.38864 -0.38043 -0.37847 -0.37253 -0.33877 -0.33749 -0.33279 -0.33012 -0.32914 -0.32279 -0.31828 -0.00622 0.01998 0.02430 0.02989 0.05715 0.06616 0.07717 0.08766 0.09213 0.11209 0.11509 0.11722 0.12944 0.13117 0.13800 0.14519 0.15220 0.16055 0.16485 0.16905 0.17286 0.17765 0.18865 0.19416 0.19836 0.20656 0.21054 0.21528 0.21798 0.22175 0.22740 0.23649 0.24251 0.24381 0.24686 0.25624 0.26074 0.26512 0.26699 0.27382 0.27555 0.27933 0.28387 0.28945 0.29460 0.29557 0.30101 0.30535 0.31234 0.31813 0.32013 0.32605 0.34335 0.35028 0.36388 0.38165 0.40420 0.41389 0.42657 0.42968 0.44542 0.44873 0.45929 0.47508 0.49257 0.50083 0.51545 0.52009 0.52746 0.53986 0.54523 0.54981 0.56967 0.57265 0.57538 0.58406 0.58942 0.59528 0.61240 0.62227 0.62959 0.64311 0.66291 0.67211 0.68379 0.69270 0.72497 0.78568 0.92677 0.94032 0.95733 0.96266 0.97306 0.98152 0.99578 1.00235 1.01034 1.01723 1.03065 1.03654 1.05041 1.05285 1.05795 1.06220 1.07063 1.07666 1.08718 1.10278 1.10778 1.11652 1.12952 1.14973 1.15945 1.16660 1.23926 1.24592 1.25748 1.26012 1.27361 1.28560 1.30841 1.31646 1.32528 1.33114 1.33646 1.34417 1.34994 1.36774 1.37590 1.38343 1.39164 1.40136 1.40285 1.41359 1.42265 1.43509 1.44159 1.45597 1.46347 1.48251 1.49088 1.50551 1.51122 1.53261 1.53817 1.57145 1.57868 1.58676 1.59684 1.61299 1.61840 1.65025 1.65448 1.66528 1.68379 1.69198 1.71308 1.71878 1.75270 1.76079 1.77568 1.80825 1.84398 1.85651 1.86785 1.98627 2.01133 2.02278 2.03397 2.03977 2.05423 2.08564 2.08979 2.15288 2.18837 2.23849 2.24507 2.25564 2.26390 2.31390 2.32985 2.34168 2.35862 2.36527 2.40175 2.44052 2.44990 2.46346 2.54058 2.58601 2.61669 2.65774 2.67163 2.69190 2.71165 2.71839 2.72587 2.76648 2.78978 2.81215 2.82142 2.83483 2.87554 2.93466 3.06786 3.08285 3.09116 3.09429 3.10195 3.11857 3.12595 3.13584 3.13993 3.15403 3.16663 3.17798 3.18299 3.19529 3.22631 3.27682 3.30730 3.31123 3.31344 3.33397 3.34152 3.35634 3.36199 3.45801 3.59929 3.67144 3.68923 3.70267 3.71287 3.72687 3.75230 3.77650 3.79401 3.80196 3.81046 3.81737 3.82858 3.83312 3.87771 3.88554 3.90302 3.90997 3.92108 3.92533 3.93803 3.94038 3.95126 3.95957 3.97054 4.08432 4.23441 4.24589 4.38697 4.65227 4.66556 4.98675 5.00076 5.00976 5.01792 5.03752 5.04523 5.06046 5.10280 5.36200 5.37535 5.39019 5.42377 5.44351 5.45486 5.49197 5.55333 5.62447 5.63784 5.65099 5.66780 5.67016 5.70329 5.74841 5.77684 6.31660 6.32357 6.34845 6.40304 6.41667 6.44408 6.49332 6.63313 6.67255 14.56274 49.87402 49.89495 49.89776 49.92308 49.93527 49.94471 49.94944 49.97689 66.82116 66.84239 66.84389 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.056920 -0.413565 -0.456316 -0.465293 -0.924633 0.554983 0.604088 0.309367 0.414916 -0.769750 0.403484 -0.733475 0.396088 0.381334 0.327685 -0.656541 0.332576 -0.788734 0.394617 -0.621517 0.371880 0.282208 -0.693936 0.363032 0.330500 -0.775307 0.419922 0.355465 -0.00000 1.48183277e+00 7.40610186e-01 -7.72508768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7664 1.8824 -1.9635 4.6460 -83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428 -5.1477 10.5362 -5.3885 -8.7805 -9.2679 8.5428 -21.2318 -55.6124 14.4187 43.6461 49.5157 -33.6665 8.5904 8.1275 -24.9562 -2.2682 -1707.6459 -1081.2733 -953.6411 -67.5225 -88.0485 -80.3953 29.6857 -51.1054 56.3156 -321.7267 -407.8819 -302.7373 30.8820 -79.3539 39.1811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5583421 3.556E-9 1.39E-5 -4.4918448,8.5813193,-4.0894744,-0.2968406,-2.351657,10.750573 C01 [X(B1F3H16O8)] -1.75281 -0.4587878 -0.2413965 0.000025384 -0.000008410 -0.000039022 0.000003599 0.000004849 0.000008490 -0.000004235 0.000011669 -0.000001914 -0.000006671 0.000016833 0.000008288 -0.000004295 -0.000000093 0.000033868 0.000012169 0.000005431 0.000008500 -0.000035239 -0.000030211 -0.000028651 -0.000003503 0.000008400 -0.000000825 0.000004332 -0.000005982 0.000003142 0.000028973 0.000008444 0.000002479 -0.000013476 0.000013036 0.000002095 -0.000003083 -0.000016089 -0.000014832 0.000011546 -0.000006004 0.000014679 -0.000001121 0.000000321 0.000001413 0.000007022 0.000002337 0.000004521 -0.000014477 0.000024311 -0.000006217 -0.000001655 -0.000013108 0.000009814 0.000008711 -0.000007970 -0.000002535 0.000005246 0.000005034 -0.000003130 -0.000008936 0.000012241 0.000011655 -0.000010326 -0.000021296 -0.000010941 0.000006381 -0.000007421 -0.000001269 -0.000007835 0.000003348 -0.000018929 0.000000999 0.000004737 -0.000006934 0.000001855 0.000002700 0.000000868 0.000025574 0.000025830 -0.000009334 -0.000023820 -0.000013377 0.000032299 -0.000003120 -0.000019559 0.000002421 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 8h2O-BF3/ CONF40 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; Optimization 8h2O-BF3/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 21 22 26 24 25 27 28 1.3934 1.4205 1.4068 1.4908 1.0237 1.0435 1.5433 1.4785 0.9663 1.8185 0.9809 0.984 0.9807 1.7831 0.9893 0.966 1.7548 1.8152 0.9705 0.9766 1.73 0.9826 0.9674 1.7901 0.9654 0.9708 0.9912 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.2804 111.0867 108.7187 109.3598 110.2104 108.1734 114.1979 116.3803 107.1068 105.9646 103.8322 104.3699 99.5231 111.2593 105.9321 107.1464 104.2151 100.2403 104.4357 101.9198 102.5134 103.7556 97.6956 103.9048 124.3243 95.8378 106.2592 102.5519 95.7806 121.3558 105.3774 121.1992 106.718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 10 20 18 5 5 16 10 12 10 20 18 6 7 9 11 13 14 21 27 6 7 9 11 13 14 21 27 12 10 18 26 20 23 26 26 12 10 18 26 20 23 26 26 8 8 4 3 1 1 1 1 8 8 4 3 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.3743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3455 175.7446 169.8052 168.8717 163.9027 172.5912 168.514 174.1956 182.3768 176.3588 172.804 173.8311 187.0967 181.1099 182.006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 19 27 19 27 11 21 28 11 21 28 11 27 28 11 27 28 71.7856 -162.5629 -47.9664 77.6851 -167.4807 -41.8292 -86.9749 23.0384 42.2726 152.2859 60.5536 -50.4487 -67.2464 -178.2487 122.2023 9.704 -130.5331 116.9686 -8.3917 97.7498 -149.8951 -114.6953 -8.5538 103.8013 66.0859 -39.1202 179.5313 74.3252 -146.123 -40.9221 -38.3662 66.8347 -104.0181 -1.1687 131.3041 2.6116 105.461 -122.0662 -33.2061 -131.9496 106.2988 66.9227 -31.8207 -153.5724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00142 0.00150 0.00212 0.00268 0.00315 0.00424 0.00448 0.00502 0.00600 0.00703 0.00760 0.00809 0.00834 0.00918 0.00926 0.01018 0.01078 0.01142 0.01232 0.01310 0.01414 0.01555 0.01597 0.01645 0.01662 0.01725 0.01962 0.02013 0.02067 0.02307 0.02421 0.02501 0.02758 0.03008 0.03435 0.03784 0.04103 0.04552 0.05157 0.05800 0.05868 0.06448 0.06972 0.07534 0.08045 0.08282 0.08733 0.09316 0.09762 0.12265 0.14428 0.17599 0.19030 0.21105 0.26788 0.28102 0.29355 0.33647 0.35594 0.39214 0.42938 0.43297 0.43816 0.45510 0.45718 0.46335 0.47193 0.49860 0.49963 0.50568 0.52227 0.52367 0.52390 0.52725 0.52776 0.90196 1.49486 Angle between quadratic step and forces= 73.27 degrees. 1 2 3 0.00090788 0.00000277 0.00000000 0.00000148 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63319 2.68440 2.65842 2.81715 1.93460 1.97200 2.91638 2.79392 1.82613 3.43651 1.85357 1.85958 1.85327 3.36956 1.86942 1.82547 3.31608 3.43030 1.83405 1.84560 3.26922 1.85686 1.82809 3.38281 1.82437 1.83461 1.87312 1.82378 1.90730 1.93883 1.89750 1.90869 1.92353 1.88798 1.99313 2.03122 1.86937 1.84943 1.81221 1.82160 1.73701 1.94184 1.84886 1.87006 1.81890 1.74952 1.82275 1.77884 1.78920 1.81088 1.70511 1.81348 2.16987 1.67269 1.85457 1.78987 1.67169 2.11806 1.83918 2.11532 1.86258 3.06086 3.16508 3.06732 2.96366 2.94737 2.86064 3.01229 2.94112 3.04029 3.18308 3.07804 3.01600 3.03393 3.26545 3.16096 3.17660 1.25289 -2.83726 -0.83717 1.35586 -2.92309 -0.73006 -1.51800 0.40210 0.73780 2.65789 1.05686 -0.88050 -1.17367 -3.11103 2.13283 0.16937 -2.27823 2.04149 -0.14646 1.70606 -2.61616 -2.00181 -0.14929 1.81167 1.15342 -0.68278 3.13341 1.29722 -2.55033 -0.71422 -0.66962 1.16649 -1.81546 -0.02040 2.29169 0.04558 1.84064 -2.13046 -0.57956 -2.30295 1.85526 1.16802 -0.55538 -2.68034 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00011 -0.00007 0.00000 -0.00016 0.00066 0.00050 -0.00211 -0.00000 0.00057 -0.00003 0.00016 -0.00004 -0.00155 -0.00010 0.00002 0.00105 0.00080 0.00004 0.00001 0.00094 0.00000 0.00002 -0.00038 -0.00000 0.00001 -0.00012 0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00000 0.00003 -0.00016 -0.00001 0.00008 0.00028 0.00051 0.00012 -0.00000 0.00013 -0.00004 0.00066 0.00004 -0.00079 0.00004 -0.00023 0.00048 0.00067 -0.00053 -0.00004 0.00086 -0.00040 0.00004 -0.00083 -0.00041 -0.00303 0.00139 0.00277 0.00005 -0.00027 0.00015 0.00017 0.00100 -0.00022 -0.00051 -0.00030 -0.00108 -0.00035 0.00001 -0.00006 -0.00008 0.00005 -0.00014 -0.00005 -0.00068 -0.00035 -0.00039 -0.00030 -0.00034 -0.00027 -0.00030 0.00080 0.00128 0.00070 0.00118 0.00056 0.00059 0.00075 0.00079 -0.00059 -0.00046 -0.00021 -0.00008 -0.00048 0.00083 -0.00047 -0.00128 0.00002 -0.00128 -0.00001 0.00007 0.00007 0.00014 0.00024 0.00070 0.00016 0.00063 0.00029 -0.00067 0.00385 0.00029 -0.00067 0.00384 0.00012 0.00051 -0.00287 -0.00037 0.00002 -0.00336 0.00005 0.00011 -0.00007 0.00000 -0.00016 0.00066 0.00050 -0.00211 -0.00000 0.00057 -0.00003 0.00016 -0.00004 -0.00155 -0.00009 0.00002 0.00105 0.00080 0.00004 0.00001 0.00094 0.00000 0.00002 -0.00038 -0.00000 0.00001 -0.00012 0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00000 0.00003 -0.00016 -0.00001 0.00008 0.00028 0.00051 0.00012 -0.00000 0.00013 -0.00004 0.00066 0.00004 -0.00079 0.00004 -0.00023 0.00048 0.00067 -0.00053 -0.00004 0.00086 -0.00040 0.00004 -0.00083 -0.00041 -0.00303 0.00139 0.00277 0.00004 -0.00027 0.00015 0.00017 0.00100 -0.00022 -0.00051 -0.00030 -0.00108 -0.00035 0.00001 -0.00006 -0.00008 0.00005 -0.00014 -0.00005 -0.00068 -0.00035 -0.00039 -0.00030 -0.00034 -0.00027 -0.00030 0.00080 0.00128 0.00070 0.00118 0.00056 0.00059 0.00075 0.00079 -0.00059 -0.00046 -0.00021 -0.00008 -0.00048 0.00083 -0.00047 -0.00128 0.00002 -0.00128 -0.00001 0.00006 0.00006 0.00014 0.00024 0.00070 0.00016 0.00063 0.00029 -0.00067 0.00385 0.00029 -0.00067 0.00384 0.00012 0.00051 -0.00288 -0.00037 0.00003 -0.00336 2.63325 2.68451 2.65835 2.81715 1.93444 1.97266 2.91688 2.79180 1.82613 3.43708 1.85354 1.85975 1.85323 3.36801 1.86933 1.82548 3.31712 3.43110 1.83409 1.84561 3.27016 1.85686 1.82811 3.38243 1.82437 1.83462 1.87300 1.82380 1.90726 1.93888 1.89751 1.90864 1.92354 1.88801 1.99297 2.03121 1.86945 1.84971 1.81273 1.82171 1.73700 1.94197 1.84882 1.87072 1.81894 1.74874 1.82278 1.77860 1.78967 1.81155 1.70458 1.81345 2.17073 1.67229 1.85461 1.78903 1.67128 2.11503 1.84057 2.11809 1.86262 3.06059 3.16523 3.06749 2.96466 2.94715 2.86014 3.01198 2.94004 3.03994 3.18309 3.07799 3.01592 3.03397 3.26531 3.16091 3.17592 1.25254 -2.83765 -0.83747 1.35552 -2.92336 -0.73036 -1.51720 0.40337 0.73850 2.65907 1.05742 -0.87991 -1.17292 -3.11024 2.13224 0.16891 -2.27844 2.04141 -0.14694 1.70688 -2.61664 -2.00309 -0.14927 1.81040 1.15341 -0.68271 3.13348 1.29736 -2.55009 -0.71352 -0.66945 1.16712 -1.81517 -0.02106 2.29554 0.04587 1.83997 -2.12661 -0.57944 -2.30245 1.85239 1.16766 -0.55535 -2.68370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.004822 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.781530e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.2900585421 28 28 28 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) -0.0304651869 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393426 0.000000 1.420522 2.294925 0.000000 1.406776 2.308932 2.306904 0.000000 1.490769 2.344636 2.388190 2.347255 0.000000 2.126398 2.720548 2.597599 3.257895 1.023746 0.000000 2.166521 3.276822 2.845761 2.554555 1.043536 1.662986 0.000000 4.440793 5.358530 3.108106 4.788672 5.082501 5.091615 5.057208 0.000000 4.374974 5.644053 3.559510 4.181858 4.751163 5.074931 4.301405 2.297173 0.000000 3.478636 4.696186 3.928413 3.466464 2.521322 2.968854 1.478476 5.412065 4.104870 0.000000 3.828707 5.105940 3.931684 3.978887 2.945070 3.146350 1.988608 4.900050 3.639874 0.984050 0.000000 3.466000 3.851842 3.469848 4.709055 2.561882 1.543281 2.978806 5.362890 5.734836 3.949704 3.816259 0.000000 3.532992 4.118533 3.155485 4.736390 2.859927 1.966092 3.126858 4.537157 5.054883 3.944035 3.598232 0.989257 0.000000 3.520539 4.803402 3.959667 3.133799 2.931564 3.583955 1.959844 5.283009 3.687822 0.980708 1.552148 4.713723 4.633282 0.000000 3.730417 3.784139 3.700794 5.082030 3.081437 2.096654 3.712956 5.686363 6.352629 4.826930 4.739966 0.965994 1.560898 5.541803 0.000000 4.040085 5.016714 2.839958 4.136231 4.825065 5.027223 4.764422 0.966346 1.818521 5.102624 4.721143 5.571109 4.849360 4.821847 5.937157 0.000000 3.098021 4.046731 1.888745 3.308817 3.978175 4.213088 4.044586 1.528525 2.208280 4.606378 4.352258 4.874334 4.255246 4.383915 5.201771 0.970540 0.000000 4.762812 6.109881 4.166560 4.454482 4.904617 5.273415 4.264134 3.214598 0.980868 3.734318 3.242651 5.966886 5.342035 3.252602 6.689563 2.796401 3.091747 0.000000 4.321277 5.678285 3.995904 3.793483 4.469270 5.003261 3.785125 3.751181 1.547117 3.229328 2.982371 5.917374 5.430596 2.559788 6.652084 3.158207 3.215617 0.976648 0.000000 3.967294 4.834519 3.037962 4.924046 3.716624 3.170808 3.720777 3.080481 3.823410 4.188793 3.552975 2.728527 1.754792 4.642888 3.199832 3.585699 3.282169 4.216781 4.577837 0.000000 4.109938 5.176262 3.326871 4.860169 3.696013 3.296590 3.424415 3.215749 3.353369 3.557245 2.787699 3.073797 2.205632 3.996412 3.756930 3.597954 3.391538 3.548456 3.927273 0.982608 0.000000 3.296008 4.170117 2.180997 4.215131 3.383938 3.021396 3.499597 2.423723 3.342575 4.141385 3.641431 2.969945 2.114182 4.438877 3.346463 2.816654 2.387490 3.897714 4.182288 0.967382 1.535644 0.000000 3.799532 5.047224 4.101536 2.844170 3.909293 4.731375 3.228662 5.051223 3.191290 2.766045 3.119937 5.995211 5.800390 1.815235 6.705691 4.325686 4.015126 2.832768 1.863064 5.478720 4.916817 5.011981 0.000000 4.549841 5.699174 4.963244 3.425841 4.680080 5.558355 4.009564 5.888524 3.949068 3.465185 3.907358 6.873455 6.729075 2.490672 7.579795 5.110012 4.845830 3.521844 2.555058 6.442596 5.863334 5.972736 0.965417 0.000000 3.036624 4.197344 3.476413 1.927304 3.397533 4.297673 2.943351 4.883774 3.386297 2.950828 3.412717 5.666539 5.534735 2.143850 6.277685 4.116248 3.632656 3.298276 2.400149 5.347034 4.942634 4.763526 0.970833 1.548993 0.000000 4.700088 5.983132 4.236657 5.017443 4.101404 4.020302 3.385732 4.037398 3.038754 2.752147 1.783097 4.186662 3.574649 3.060378 5.054100 4.136899 4.075894 2.708174 3.024403 2.767296 1.790103 3.082116 4.076883 4.916647 4.438767 0.000000 4.665681 6.011748 4.117970 4.764016 4.337874 4.439194 3.615564 3.560067 2.157767 2.961919 2.125550 4.824473 4.181488 2.945878 5.644394 3.519279 3.593773 1.729997 2.163075 3.159336 2.264510 3.216349 3.519684 4.338047 3.949560 0.991210 0.000000 5.652057 6.923911 5.187522 5.949853 4.972420 4.834267 4.215974 4.705751 3.679504 3.401295 2.429357 4.834828 4.225256 3.727299 5.712150 4.880794 4.932712 3.221612 3.635736 3.400634 2.434291 3.866587 4.766101 5.526514 5.242595 0.965104 1.569805 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6171,-.9573,.2952;-2.9424,-1.1933,.655;-.9877,-.182,1.3055;-.915,-2.1649,.1289;-1.597,-.2252,-1.0032;-1.9025,.7499,-.94;-.693,-.2304,-1.5245;1.4147,.9542,2.9173;2.5716,-.1607,1.2755;.5625,-.1866,-2.304;1.0704,.5812,-1.9563;-2.1695,2.2672,-.8496;-1.428,2.5284,-.2492;1.061,-.9705,-1.9899;-2.9829,2.4513,-.3621;1.4713,.0113,2.7131;.6167,-.1952,2.302;3.0887,-.2382,.4456;2.6926,-1.0013,-.0177;.0135,2.6312,.7463;.7418,2.4041,.127;-.1216,1.819,1.2541;1.7184,-2.2957,-.9377;2.0578,-3.1364,-1.2694;.8776,-2.4972,-.496;1.9853,1.7721,-.9949;2.4975,1.1048,-.4707;2.6324,2.3585,-1.4057; 0.5951476 0.4833067 0.4202908 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= 360 RedAO= T EigKep= 1.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558342063399 -936.558342063 1 9.335114377208e+02 -4.123837529853e+03 1.301497065246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.94D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.89D+00 1.41D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.54D-02 1.70D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.07D-04 8.53D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.81D-07 3.04D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.65D-10 1.47D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.52D-13 3.44D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.29D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.165 -1.748 106.162 -1.675 0.885 100.984 100.993 -1.175 100.555 -2.275 1.074 94.076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7811.300S Fri May 5 11:09:42 2023 -24.65781 -24.65751 -24.64978 -19.16473 -19.14148 -19.13613 -19.13291 -19.13138 -19.13028 -19.12450 -19.11632 -6.87475 -1.21259 -1.17030 -1.16600 -1.06558 -1.03359 -1.02716 -1.02371 -1.02170 -1.01140 -1.00718 -0.99760 -0.59939 -0.58031 -0.55667 -0.54922 -0.54405 -0.54127 -0.53486 -0.53243 -0.52823 -0.52595 -0.51203 -0.50333 -0.44453 -0.44280 -0.43035 -0.42771 -0.41900 -0.41337 -0.41231 -0.40557 -0.39928 -0.39633 -0.38864 -0.38043 -0.37847 -0.37253 -0.33877 -0.33749 -0.33279 -0.33012 -0.32914 -0.32279 -0.31828 -0.00622 0.01998 0.02430 0.02989 0.05715 0.06616 0.07717 0.08766 0.09213 0.11209 0.11509 0.11722 0.12944 0.13117 0.13800 0.14519 0.15220 0.16055 0.16485 0.16905 0.17286 0.17765 0.18865 0.19416 0.19836 0.20656 0.21054 0.21528 0.21798 0.22175 0.22740 0.23649 0.24251 0.24381 0.24686 0.25624 0.26074 0.26512 0.26699 0.27382 0.27555 0.27933 0.28387 0.28945 0.29460 0.29557 0.30101 0.30535 0.31234 0.31813 0.32013 0.32605 0.34335 0.35028 0.36388 0.38165 0.40420 0.41389 0.42657 0.42968 0.44542 0.44873 0.45929 0.47508 0.49257 0.50083 0.51545 0.52009 0.52746 0.53986 0.54523 0.54981 0.56967 0.57265 0.57538 0.58406 0.58942 0.59528 0.61240 0.62227 0.62959 0.64311 0.66291 0.67211 0.68379 0.69270 0.72497 0.78568 0.92677 0.94032 0.95733 0.96266 0.97306 0.98152 0.99578 1.00235 1.01034 1.01723 1.03065 1.03654 1.05041 1.05285 1.05795 1.06220 1.07063 1.07666 1.08718 1.10278 1.10778 1.11652 1.12952 1.14973 1.15945 1.16660 1.23926 1.24592 1.25748 1.26012 1.27361 1.28560 1.30841 1.31646 1.32528 1.33114 1.33646 1.34417 1.34994 1.36774 1.37590 1.38343 1.39164 1.40136 1.40285 1.41359 1.42265 1.43509 1.44159 1.45597 1.46347 1.48251 1.49088 1.50551 1.51122 1.53261 1.53817 1.57145 1.57868 1.58676 1.59684 1.61299 1.61840 1.65025 1.65448 1.66528 1.68379 1.69198 1.71308 1.71878 1.75270 1.76079 1.77568 1.80825 1.84398 1.85651 1.86785 1.98627 2.01133 2.02278 2.03397 2.03977 2.05423 2.08564 2.08979 2.15288 2.18837 2.23849 2.24507 2.25564 2.26390 2.31390 2.32985 2.34168 2.35862 2.36527 2.40175 2.44052 2.44990 2.46346 2.54058 2.58601 2.61669 2.65774 2.67163 2.69190 2.71165 2.71839 2.72587 2.76648 2.78978 2.81215 2.82142 2.83483 2.87554 2.93466 3.06786 3.08285 3.09116 3.09429 3.10195 3.11857 3.12595 3.13584 3.13993 3.15403 3.16663 3.17798 3.18299 3.19529 3.22631 3.27682 3.30730 3.31123 3.31344 3.33397 3.34152 3.35634 3.36199 3.45801 3.59929 3.67144 3.68923 3.70267 3.71287 3.72687 3.75230 3.77650 3.79401 3.80196 3.81046 3.81737 3.82858 3.83312 3.87771 3.88554 3.90302 3.90997 3.92108 3.92533 3.93803 3.94038 3.95126 3.95957 3.97054 4.08432 4.23441 4.24589 4.38697 4.65227 4.66556 4.98675 5.00076 5.00976 5.01792 5.03752 5.04523 5.06046 5.10280 5.36200 5.37535 5.39019 5.42377 5.44351 5.45486 5.49197 5.55333 5.62447 5.63784 5.65099 5.66780 5.67016 5.70329 5.74841 5.77684 6.31660 6.32357 6.34845 6.40305 6.41667 6.44408 6.49332 6.63313 6.67255 14.56274 49.87402 49.89495 49.89776 49.92308 49.93527 49.94471 49.94944 49.97689 66.82116 66.84239 66.84389 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.056920 -0.413565 -0.456316 -0.465293 -0.924633 0.554983 0.604088 0.309367 0.414916 -0.769750 0.403484 -0.733475 0.396088 0.381334 0.327685 -0.656541 0.332576 -0.788734 0.394617 -0.621517 0.371880 0.282208 -0.693936 0.363032 0.330500 -0.775307 0.419922 0.355465 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.056920 -0.413565 -0.456316 -0.465293 0.234438 0.015068 -0.009702 -0.014598 0.020799 0.032572 -0.000403 0.000081 0.00000 1.48183273e+00 7.40610126e-01 -7.72509082e-01 1.07164943e+02 -1.74782885e+00 1.06161953e+02 -1.67473369e+00 8.85265170e-01 1.00983993e+02 -4.0690 -0.0015 -0.0010 -0.0008 11.8471 13.1081 34.4666 46.9863 53.5321 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8376 46.9374 53.4141 58.3039 70.6244 76.1801 77.6650 96.8005 105.4116 106.9808 131.4620 155.4811 168.0157 185.5160 190.1308 205.8036 212.6707 227.7477 236.2264 246.5513 256.5781 268.0984 272.0058 291.5808 326.2982 347.6697 356.8564 359.8610 383.1645 416.8240 439.9602 447.5723 461.5515 470.2354 496.1312 505.2325 511.8809 528.5844 559.3039 610.7350 637.7903 702.8091 723.1809 736.5934 744.0377 800.2732 814.4366 897.0740 930.9040 977.9588 1028.4887 1060.1899 1169.5027 1302.4009 1590.2659 1596.2790 1618.8012 1631.8584 1655.6201 1659.3226 1664.7473 1746.6621 2297.5753 2691.1012 3250.8069 3314.6040 3415.9952 3463.0840 3478.9173 3493.0276 3578.8092 3711.5028 3713.5696 3803.8165 3817.5638 3825.3616 3831.3856 3839.7183 12.3009 5.9122 6.9936 5.6491 6.6833 7.9111 6.0407 6.7877 7.2283 6.8961 4.8595 5.4010 2.3879 3.5424 5.1031 4.1364 5.9236 5.0204 1.6859 5.9222 4.0277 1.4413 3.5107 1.4997 1.1780 2.4781 1.7848 1.5247 2.0532 1.0733 1.1449 1.0717 1.1197 1.1238 7.3057 4.9102 5.6057 1.1219 1.1003 1.0369 1.0302 1.0555 1.0732 1.4177 2.7971 1.0871 1.0737 1.0358 9.4471 7.7444 6.1755 1.0446 1.1119 1.1452 1.0802 1.0731 1.0703 1.0754 1.0701 1.0696 1.0672 1.0635 1.1238 1.0688 1.0672 1.0656 1.0641 1.0619 1.0617 1.0715 1.0709 1.0530 1.0531 1.0652 1.0666 1.0744 1.0667 1.0758 0.0083 0.0077 0.0118 0.0113 0.0196 0.0271 0.0215 0.0375 0.0473 0.0465 0.0495 0.0769 0.0397 0.0718 0.1087 0.1032 0.1579 0.1534 0.0554 0.2121 0.1562 0.0610 0.1530 0.0751 0.0739 0.1765 0.1339 0.1163 0.1776 0.1099 0.1306 0.1265 0.1405 0.1464 1.0595 0.7385 0.8654 0.1847 0.2028 0.2279 0.2469 0.3072 0.3307 0.4532 0.9123 0.4102 0.4196 0.4911 4.8235 4.3639 3.8488 0.6918 0.8960 1.1445 1.6095 1.6110 1.6524 1.6873 1.7282 1.7351 1.7426 1.9116 3.4952 4.5606 6.6448 6.8974 7.3162 7.5034 7.5709 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.2900585421 28 28 28 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) -0.0304651869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393426 0.000000 1.420522 2.294925 0.000000 1.406776 2.308932 2.306904 0.000000 1.490769 2.344636 2.388190 2.347255 0.000000 2.126398 2.720548 2.597599 3.257895 1.023746 0.000000 2.166521 3.276822 2.845761 2.554555 1.043536 1.662986 0.000000 4.440793 5.358530 3.108106 4.788672 5.082501 5.091615 5.057208 0.000000 4.374974 5.644053 3.559510 4.181858 4.751163 5.074931 4.301405 2.297173 0.000000 3.478636 4.696186 3.928413 3.466464 2.521322 2.968854 1.478476 5.412065 4.104870 0.000000 3.828707 5.105940 3.931684 3.978887 2.945070 3.146350 1.988608 4.900050 3.639874 0.984050 0.000000 3.466000 3.851842 3.469848 4.709055 2.561882 1.543281 2.978806 5.362890 5.734836 3.949704 3.816259 0.000000 3.532992 4.118533 3.155485 4.736390 2.859927 1.966092 3.126858 4.537157 5.054883 3.944035 3.598232 0.989257 0.000000 3.520539 4.803402 3.959667 3.133799 2.931564 3.583955 1.959844 5.283009 3.687822 0.980708 1.552148 4.713723 4.633282 0.000000 3.730417 3.784139 3.700794 5.082030 3.081437 2.096654 3.712956 5.686363 6.352629 4.826930 4.739966 0.965994 1.560898 5.541803 0.000000 4.040085 5.016714 2.839958 4.136231 4.825065 5.027223 4.764422 0.966346 1.818521 5.102624 4.721143 5.571109 4.849360 4.821847 5.937157 0.000000 3.098021 4.046731 1.888745 3.308817 3.978175 4.213088 4.044586 1.528525 2.208280 4.606378 4.352258 4.874334 4.255246 4.383915 5.201771 0.970540 0.000000 4.762812 6.109881 4.166560 4.454482 4.904617 5.273415 4.264134 3.214598 0.980868 3.734318 3.242651 5.966886 5.342035 3.252602 6.689563 2.796401 3.091747 0.000000 4.321277 5.678285 3.995904 3.793483 4.469270 5.003261 3.785125 3.751181 1.547117 3.229328 2.982371 5.917374 5.430596 2.559788 6.652084 3.158207 3.215617 0.976648 0.000000 3.967294 4.834519 3.037962 4.924046 3.716624 3.170808 3.720777 3.080481 3.823410 4.188793 3.552975 2.728527 1.754792 4.642888 3.199832 3.585699 3.282169 4.216781 4.577837 0.000000 4.109938 5.176262 3.326871 4.860169 3.696013 3.296590 3.424415 3.215749 3.353369 3.557245 2.787699 3.073797 2.205632 3.996412 3.756930 3.597954 3.391538 3.548456 3.927273 0.982608 0.000000 3.296008 4.170117 2.180997 4.215131 3.383938 3.021396 3.499597 2.423723 3.342575 4.141385 3.641431 2.969945 2.114182 4.438877 3.346463 2.816654 2.387490 3.897714 4.182288 0.967382 1.535644 0.000000 3.799532 5.047224 4.101536 2.844170 3.909293 4.731375 3.228662 5.051223 3.191290 2.766045 3.119937 5.995211 5.800390 1.815235 6.705691 4.325686 4.015126 2.832768 1.863064 5.478720 4.916817 5.011981 0.000000 4.549841 5.699174 4.963244 3.425841 4.680080 5.558355 4.009564 5.888524 3.949068 3.465185 3.907358 6.873455 6.729075 2.490672 7.579795 5.110012 4.845830 3.521844 2.555058 6.442596 5.863334 5.972736 0.965417 0.000000 3.036624 4.197344 3.476413 1.927304 3.397533 4.297673 2.943351 4.883774 3.386297 2.950828 3.412717 5.666539 5.534735 2.143850 6.277685 4.116248 3.632656 3.298276 2.400149 5.347034 4.942634 4.763526 0.970833 1.548993 0.000000 4.700088 5.983132 4.236657 5.017443 4.101404 4.020302 3.385732 4.037398 3.038754 2.752147 1.783097 4.186662 3.574649 3.060378 5.054100 4.136899 4.075894 2.708174 3.024403 2.767296 1.790103 3.082116 4.076883 4.916647 4.438767 0.000000 4.665681 6.011748 4.117970 4.764016 4.337874 4.439194 3.615564 3.560067 2.157767 2.961919 2.125550 4.824473 4.181488 2.945878 5.644394 3.519279 3.593773 1.729997 2.163075 3.159336 2.264510 3.216349 3.519684 4.338047 3.949560 0.991210 0.000000 5.652057 6.923911 5.187522 5.949853 4.972420 4.834267 4.215974 4.705751 3.679504 3.401295 2.429357 4.834828 4.225256 3.727299 5.712150 4.880794 4.932712 3.221612 3.635736 3.400634 2.434291 3.866587 4.766101 5.526514 5.242595 0.965104 1.569805 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6171,-.9573,.2952;-2.9424,-1.1933,.655;-.9877,-.182,1.3055;-.915,-2.1649,.1289;-1.597,-.2252,-1.0032;-1.9025,.7499,-.94;-.693,-.2304,-1.5245;1.4147,.9542,2.9173;2.5716,-.1607,1.2755;.5625,-.1866,-2.304;1.0704,.5812,-1.9563;-2.1695,2.2672,-.8496;-1.428,2.5284,-.2492;1.061,-.9705,-1.9899;-2.9829,2.4513,-.3621;1.4713,.0113,2.7131;.6167,-.1952,2.302;3.0887,-.2382,.4456;2.6926,-1.0013,-.0177;.0135,2.6312,.7463;.7418,2.4041,.127;-.1216,1.819,1.2541;1.7184,-2.2957,-.9377;2.0578,-3.1364,-1.2694;.8776,-2.4972,-.496;1.9853,1.7721,-.9949;2.4975,1.1048,-.4707;2.6324,2.3585,-1.4057; 0.5951476 0.4833067 0.4202908 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= 360 RedAO= T EigKep= 1.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558342063401 -936.558342063 1 9.335114488160e+02 -4.123837534355e+03 1.301497058653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT114.100S Fri May 5 11:09:57 2023 -24.65781 -24.65751 -24.64978 -19.16473 -19.14148 -19.13613 -19.13291 -19.13138 -19.13028 -19.12450 -19.11632 -6.87475 -1.21259 -1.17030 -1.16600 -1.06558 -1.03359 -1.02716 -1.02371 -1.02170 -1.01140 -1.00718 -0.99760 -0.59939 -0.58031 -0.55667 -0.54922 -0.54405 -0.54127 -0.53486 -0.53243 -0.52823 -0.52595 -0.51203 -0.50333 -0.44453 -0.44280 -0.43035 -0.42771 -0.41900 -0.41337 -0.41231 -0.40557 -0.39928 -0.39633 -0.38864 -0.38043 -0.37847 -0.37253 -0.33877 -0.33749 -0.33279 -0.33012 -0.32914 -0.32279 -0.31828 -0.00622 0.01998 0.02430 0.02989 0.05715 0.06616 0.07717 0.08766 0.09213 0.11209 0.11509 0.11722 0.12944 0.13117 0.13800 0.14519 0.15220 0.16055 0.16485 0.16905 0.17286 0.17765 0.18865 0.19416 0.19836 0.20656 0.21054 0.21528 0.21798 0.22175 0.22740 0.23649 0.24251 0.24381 0.24686 0.25624 0.26074 0.26512 0.26699 0.27382 0.27555 0.27933 0.28387 0.28945 0.29460 0.29557 0.30101 0.30535 0.31234 0.31813 0.32013 0.32605 0.34335 0.35028 0.36388 0.38165 0.40420 0.41389 0.42657 0.42968 0.44542 0.44873 0.45929 0.47508 0.49257 0.50083 0.51545 0.52009 0.52746 0.53986 0.54523 0.54981 0.56967 0.57265 0.57538 0.58406 0.58942 0.59528 0.61240 0.62227 0.62959 0.64311 0.66291 0.67211 0.68379 0.69270 0.72497 0.78568 0.92677 0.94032 0.95733 0.96266 0.97306 0.98152 0.99578 1.00235 1.01034 1.01723 1.03065 1.03654 1.05041 1.05285 1.05795 1.06220 1.07063 1.07666 1.08718 1.10278 1.10778 1.11652 1.12952 1.14973 1.15945 1.16660 1.23926 1.24592 1.25748 1.26012 1.27361 1.28560 1.30841 1.31646 1.32528 1.33114 1.33646 1.34417 1.34994 1.36774 1.37590 1.38343 1.39164 1.40136 1.40285 1.41359 1.42265 1.43509 1.44159 1.45597 1.46347 1.48251 1.49088 1.50551 1.51122 1.53261 1.53817 1.57145 1.57868 1.58676 1.59684 1.61299 1.61840 1.65025 1.65448 1.66528 1.68379 1.69198 1.71308 1.71878 1.75270 1.76079 1.77568 1.80825 1.84398 1.85651 1.86785 1.98627 2.01133 2.02278 2.03397 2.03977 2.05423 2.08564 2.08979 2.15288 2.18837 2.23849 2.24507 2.25564 2.26390 2.31390 2.32985 2.34168 2.35862 2.36527 2.40175 2.44052 2.44990 2.46346 2.54058 2.58601 2.61669 2.65774 2.67163 2.69190 2.71165 2.71839 2.72587 2.76648 2.78978 2.81215 2.82142 2.83483 2.87554 2.93466 3.06786 3.08285 3.09116 3.09429 3.10195 3.11857 3.12595 3.13584 3.13993 3.15403 3.16663 3.17798 3.18299 3.19529 3.22631 3.27682 3.30730 3.31123 3.31344 3.33397 3.34152 3.35634 3.36199 3.45801 3.59929 3.67144 3.68923 3.70267 3.71287 3.72687 3.75230 3.77650 3.79401 3.80196 3.81046 3.81737 3.82858 3.83312 3.87771 3.88554 3.90302 3.90997 3.92108 3.92533 3.93803 3.94038 3.95126 3.95957 3.97054 4.08432 4.23441 4.24589 4.38697 4.65227 4.66556 4.98675 5.00076 5.00976 5.01792 5.03752 5.04523 5.06046 5.10280 5.36200 5.37535 5.39019 5.42377 5.44351 5.45486 5.49197 5.55333 5.62447 5.63784 5.65099 5.66780 5.67016 5.70329 5.74841 5.77684 6.31660 6.32357 6.34845 6.40304 6.41667 6.44408 6.49332 6.63313 6.67255 14.56274 49.87402 49.89495 49.89776 49.92308 49.93527 49.94471 49.94944 49.97689 66.82116 66.84239 66.84389 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.056920 -0.413565 -0.456316 -0.465293 -0.924633 0.554983 0.604088 0.309367 0.414916 -0.769751 0.403484 -0.733475 0.396088 0.381335 0.327685 -0.656541 0.332576 -0.788734 0.394617 -0.621517 0.371880 0.282208 -0.693936 0.363032 0.330500 -0.775307 0.419922 0.355465 -0.00000 3.7664 1.8824 -1.9635 4.6460 -83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428 -5.1477 10.5362 -5.3885 -8.7805 -9.2679 8.5428 -21.2318 -55.6124 14.4187 43.6461 49.5157 -33.6665 8.5904 8.1275 -24.9562 -2.2682 -1707.6459 -1081.2733 -953.6411 -67.5225 -88.0485 -80.3953 29.6857 -51.1054 56.3156 -321.7267 -407.8819 -302.7373 30.8820 -79.3539 39.1811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583421 RMSD=1.809e-09 Dipole=-1.7528101,-0.4587877,-0.2413966 Quadrupole=-4.491845,8.5813195,-4.0894746,-0.2968409,-2.3516575,10.7505731 PG=C01 [X(B1F3H16O8)] 0 1.8286072417 -0.0632907744 0.4388165533 0 3.0242460632 0.3174391207 1.0447290584 0 1.1871438671 1.0857528562 -0.0960734123 0 2.0572370362 -0.9922896919 -0.592545985 0 0.9582234918 -0.7095077514 1.4621583315 0 0.5677302825 -0.0606655957 2.1510515688 0 0.1671428418 -1.2861188207 1.1006634461 0 -0.7603766345 2.6290421992 -1.9630885332 0 -1.3522365596 0.4792747791 -2.5155443908 0 -0.9807870853 -2.1034397431 0.6532987081 0 -1.7288221716 -1.475769197 0.5315308235 0 -0.1898114206 0.9076693929 3.0838829878 0 -0.7028864053 1.417360663 2.4089032358 0 -0.7369332872 -2.3712176376 -0.2580841193 0 0.4123689138 1.542076157 3.4938247315 0 -0.2565053291 1.9254382801 -2.3930648507 0 0.3578175797 1.6188453887 -1.707093941 0 -1.9152370548 -0.3236325069 -2.4937982112 0 -1.2836724341 -1.0610609446 -2.3881260082 0 -1.4916534979 2.041914662 0.9711707036 0 -2.0453678277 1.2907548617 0.6634731286 0 -0.7239926677 2.0211208564 0.3828743316 0 -0.038512051 -2.3702473487 -1.9335795176 0 0.1619440198 -3.1671934619 -2.4402594213 0 0.8167335202 -1.9846318436 -1.6838340217 0 -2.8532786944 -0.1811242592 0.0427301409 0 -2.6313997493 -0.2154221706 -0.9227183452 0 -3.8092925095 -0.2936297306 0.112048005 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.2900585421 28 28 28 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) -0.0304651869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393426 0.000000 1.420522 2.294925 0.000000 1.406776 2.308932 2.306904 0.000000 1.490769 2.344636 2.388190 2.347255 0.000000 2.126398 2.720548 2.597599 3.257895 1.023746 0.000000 2.166521 3.276822 2.845761 2.554555 1.043536 1.662986 0.000000 4.440793 5.358530 3.108106 4.788672 5.082501 5.091615 5.057208 0.000000 4.374974 5.644053 3.559510 4.181858 4.751163 5.074931 4.301405 2.297173 0.000000 3.478636 4.696186 3.928413 3.466464 2.521322 2.968854 1.478476 5.412065 4.104870 0.000000 3.828707 5.105940 3.931684 3.978887 2.945070 3.146350 1.988608 4.900050 3.639874 0.984050 0.000000 3.466000 3.851842 3.469848 4.709055 2.561882 1.543281 2.978806 5.362890 5.734836 3.949704 3.816259 0.000000 3.532992 4.118533 3.155485 4.736390 2.859927 1.966092 3.126858 4.537157 5.054883 3.944035 3.598232 0.989257 0.000000 3.520539 4.803402 3.959667 3.133799 2.931564 3.583955 1.959844 5.283009 3.687822 0.980708 1.552148 4.713723 4.633282 0.000000 3.730417 3.784139 3.700794 5.082030 3.081437 2.096654 3.712956 5.686363 6.352629 4.826930 4.739966 0.965994 1.560898 5.541803 0.000000 4.040085 5.016714 2.839958 4.136231 4.825065 5.027223 4.764422 0.966346 1.818521 5.102624 4.721143 5.571109 4.849360 4.821847 5.937157 0.000000 3.098021 4.046731 1.888745 3.308817 3.978175 4.213088 4.044586 1.528525 2.208280 4.606378 4.352258 4.874334 4.255246 4.383915 5.201771 0.970540 0.000000 4.762812 6.109881 4.166560 4.454482 4.904617 5.273415 4.264134 3.214598 0.980868 3.734318 3.242651 5.966886 5.342035 3.252602 6.689563 2.796401 3.091747 0.000000 4.321277 5.678285 3.995904 3.793483 4.469270 5.003261 3.785125 3.751181 1.547117 3.229328 2.982371 5.917374 5.430596 2.559788 6.652084 3.158207 3.215617 0.976648 0.000000 3.967294 4.834519 3.037962 4.924046 3.716624 3.170808 3.720777 3.080481 3.823410 4.188793 3.552975 2.728527 1.754792 4.642888 3.199832 3.585699 3.282169 4.216781 4.577837 0.000000 4.109938 5.176262 3.326871 4.860169 3.696013 3.296590 3.424415 3.215749 3.353369 3.557245 2.787699 3.073797 2.205632 3.996412 3.756930 3.597954 3.391538 3.548456 3.927273 0.982608 0.000000 3.296008 4.170117 2.180997 4.215131 3.383938 3.021396 3.499597 2.423723 3.342575 4.141385 3.641431 2.969945 2.114182 4.438877 3.346463 2.816654 2.387490 3.897714 4.182288 0.967382 1.535644 0.000000 3.799532 5.047224 4.101536 2.844170 3.909293 4.731375 3.228662 5.051223 3.191290 2.766045 3.119937 5.995211 5.800390 1.815235 6.705691 4.325686 4.015126 2.832768 1.863064 5.478720 4.916817 5.011981 0.000000 4.549841 5.699174 4.963244 3.425841 4.680080 5.558355 4.009564 5.888524 3.949068 3.465185 3.907358 6.873455 6.729075 2.490672 7.579795 5.110012 4.845830 3.521844 2.555058 6.442596 5.863334 5.972736 0.965417 0.000000 3.036624 4.197344 3.476413 1.927304 3.397533 4.297673 2.943351 4.883774 3.386297 2.950828 3.412717 5.666539 5.534735 2.143850 6.277685 4.116248 3.632656 3.298276 2.400149 5.347034 4.942634 4.763526 0.970833 1.548993 0.000000 4.700088 5.983132 4.236657 5.017443 4.101404 4.020302 3.385732 4.037398 3.038754 2.752147 1.783097 4.186662 3.574649 3.060378 5.054100 4.136899 4.075894 2.708174 3.024403 2.767296 1.790103 3.082116 4.076883 4.916647 4.438767 0.000000 4.665681 6.011748 4.117970 4.764016 4.337874 4.439194 3.615564 3.560067 2.157767 2.961919 2.125550 4.824473 4.181488 2.945878 5.644394 3.519279 3.593773 1.729997 2.163075 3.159336 2.264510 3.216349 3.519684 4.338047 3.949560 0.991210 0.000000 5.652057 6.923911 5.187522 5.949853 4.972420 4.834267 4.215974 4.705751 3.679504 3.401295 2.429357 4.834828 4.225256 3.727299 5.712150 4.880794 4.932712 3.221612 3.635736 3.400634 2.434291 3.866587 4.766101 5.526514 5.242595 0.965104 1.569805 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6171,-.9573,.2952;-2.9424,-1.1933,.655;-.9877,-.182,1.3055;-.915,-2.1649,.1289;-1.597,-.2252,-1.0032;-1.9025,.7499,-.94;-.693,-.2304,-1.5245;1.4147,.9542,2.9173;2.5716,-.1607,1.2755;.5625,-.1866,-2.304;1.0704,.5812,-1.9563;-2.1695,2.2672,-.8496;-1.428,2.5284,-.2492;1.061,-.9705,-1.9899;-2.9829,2.4513,-.3621;1.4713,.0113,2.7131;.6167,-.1952,2.302;3.0887,-.2382,.4456;2.6926,-1.0013,-.0177;.0135,2.6312,.7463;.7418,2.4041,.127;-.1216,1.819,1.2541;1.7184,-2.2957,-.9377;2.0578,-3.1364,-1.2694;.8776,-2.4972,-.496;1.9853,1.7721,-.9949;2.4975,1.1048,-.4707;2.6324,2.3585,-1.4057; 0.5951476 0.4833067 0.4202908 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= 360 RedAO= T EigKep= 1.38D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558342063401 -936.558342063 1 9.335114488160e+02 -4.123837534355e+03 1.301497058653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.6792 161.46 0.0211 0.000 55 57 -0.11441 56 57 0.66710 56 59 0.11176 -936.276137976 2 Singlet-A 7.7648 159.67 0.0613 0.000 55 57 0.66863 55 59 0.12721 56 57 0.11348 3 Singlet-A 7.8914 157.11 0.0534 0.000 54 57 0.66038 54 59 0.15157 54 60 0.11254 4 Singlet-A 8.0011 154.96 0.0163 0.000 53 57 0.66980 5 Singlet-A 8.1066 152.94 0.0848 0.000 52 57 0.67696 6 Singlet-A 8.1570 152.00 0.0746 0.000 50 57 0.10703 50 58 0.18178 51 57 0.63365 7 Singlet-A 8.2245 150.75 0.0582 0.000 50 57 0.64694 51 57 -0.11895 51 58 0.17329 8 Singlet-A 8.5797 144.51 0.0037 0.000 56 58 0.65870 56 59 -0.15524 56 60 -0.10762 9 Singlet-A 8.6790 142.86 0.0185 0.000 55 58 0.65420 56 59 -0.14901 10 Singlet-A 8.7098 142.35 0.0083 0.000 55 58 0.14900 56 57 -0.15508 56 58 0.15312 56 59 0.62022 11 Singlet-A 8.8143 140.66 0.0086 0.000 55 57 -0.13405 55 59 0.65630 12 Singlet-A 8.8302 140.41 0.0050 0.000 53 58 -0.19110 54 57 0.10613 54 59 -0.13602 55 60 -0.10031 56 59 -0.12506 56 60 0.57659 56 61 -0.12815 13 Singlet-A 8.8442 140.19 0.0279 0.000 49 57 -0.10025 50 58 -0.12336 51 57 0.16213 52 58 -0.31527 53 58 0.45505 54 58 -0.13892 56 60 0.24891 14 Singlet-A 8.8642 139.87 0.0016 0.000 51 58 -0.11936 53 58 0.10129 54 58 0.52498 54 59 -0.30089 54 60 -0.11534 56 60 -0.11351 15 Singlet-A 8.9009 139.29 0.0106 0.000 52 58 0.23031 53 59 0.22009 53 61 0.13043 54 58 0.12797 54 59 -0.13545 55 60 0.52076 55 61 -0.12145 16 Singlet-A 8.9198 139.00 0.0074 0.000 50 57 -0.15159 51 58 0.46336 52 58 0.12727 52 59 -0.12549 53 57 0.10191 53 60 0.11828 54 59 -0.24408 54 60 -0.12851 55 60 -0.15938 56 60 -0.12159 17 Singlet-A 8.9488 138.55 0.0111 0.000 50 58 -0.17764 52 58 0.33871 53 58 0.27020 54 57 -0.11912 54 58 0.26165 54 59 0.32980 54 60 0.12075 55 60 -0.14084 56 60 0.13249 18 Singlet-A 8.9659 138.28 0.0047 0.000 49 57 0.12150 50 58 -0.12389 51 58 -0.30846 52 58 0.34794 53 58 0.14210 54 58 -0.30459 54 59 -0.23119 54 60 -0.10425 55 60 -0.13682 19 Singlet-A 8.9983 137.79 0.0229 0.000 50 58 0.42038 51 57 -0.10368 51 59 -0.11151 53 58 0.20453 53 59 0.29021 53 60 -0.21202 53 61 0.13061 55 60 -0.24750 20 Singlet-A 9.0142 137.54 0.0150 0.000 50 58 -0.33594 52 58 -0.14622 53 58 -0.22832 53 59 0.45830 55 60 -0.18506 PT5124.900S Fri May 5 11:20:39 2023 -24.65781 -24.65751 -24.64978 -19.16473 -19.14148 -19.13613 -19.13291 -19.13138 -19.13028 -19.12450 -19.11632 -6.87475 -1.21259 -1.17030 -1.16600 -1.06558 -1.03359 -1.02716 -1.02371 -1.02170 -1.01140 -1.00718 -0.99760 -0.59939 -0.58031 -0.55667 -0.54922 -0.54405 -0.54127 -0.53486 -0.53243 -0.52823 -0.52595 -0.51203 -0.50333 -0.44453 -0.44280 -0.43035 -0.42771 -0.41900 -0.41337 -0.41231 -0.40557 -0.39928 -0.39633 -0.38864 -0.38043 -0.37847 -0.37253 -0.33877 -0.33749 -0.33279 -0.33012 -0.32914 -0.32279 -0.31828 -0.00622 0.01998 0.02430 0.02989 0.05715 0.06616 0.07717 0.08766 0.09213 0.11209 0.11509 0.11722 0.12944 0.13117 0.13800 0.14519 0.15220 0.16055 0.16485 0.16905 0.17286 0.17765 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1.58676 1.59684 1.61299 1.61840 1.65025 1.65448 1.66528 1.68379 1.69198 1.71308 1.71878 1.75270 1.76079 1.77568 1.80825 1.84398 1.85651 1.86785 1.98627 2.01133 2.02278 2.03397 2.03977 2.05423 2.08564 2.08979 2.15288 2.18837 2.23849 2.24507 2.25564 2.26390 2.31390 2.32985 2.34168 2.35862 2.36527 2.40175 2.44052 2.44990 2.46346 2.54058 2.58601 2.61669 2.65774 2.67163 2.69190 2.71165 2.71839 2.72587 2.76648 2.78978 2.81215 2.82142 2.83483 2.87554 2.93466 3.06786 3.08285 3.09116 3.09429 3.10195 3.11857 3.12595 3.13584 3.13993 3.15403 3.16663 3.17798 3.18299 3.19529 3.22631 3.27682 3.30730 3.31123 3.31344 3.33397 3.34152 3.35634 3.36199 3.45801 3.59929 3.67144 3.68923 3.70267 3.71287 3.72687 3.75230 3.77650 3.79401 3.80196 3.81046 3.81737 3.82858 3.83312 3.87771 3.88554 3.90302 3.90997 3.92108 3.92533 3.93803 3.94038 3.95126 3.95957 3.97054 4.08432 4.23441 4.24589 4.38697 4.65227 4.66556 4.98675 5.00076 5.00976 5.01792 5.03752 5.04523 5.06046 5.10280 5.36200 5.37535 5.39019 5.42377 5.44351 5.45486 5.49197 5.55333 5.62447 5.63784 5.65099 5.66780 5.67016 5.70329 5.74841 5.77684 6.31660 6.32357 6.34845 6.40304 6.41667 6.44408 6.49332 6.63313 6.67255 14.56274 49.87402 49.89495 49.89776 49.92308 49.93527 49.94471 49.94944 49.97689 66.82116 66.84239 66.84389 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.056920 -0.413565 -0.456316 -0.465293 -0.924633 0.554983 0.604088 0.309367 0.414916 -0.769751 0.403484 -0.733475 0.396088 0.381335 0.327685 -0.656541 0.332576 -0.788734 0.394617 -0.621517 0.371880 0.282208 -0.693936 0.363032 0.330500 -0.775307 0.419922 0.355465 -0.00000 3.7664 1.8824 -1.9635 4.6460 -83.4341 -67.7502 -83.6750 -8.7805 -9.2679 8.5428 -5.1477 10.5362 -5.3885 -8.7805 -9.2679 8.5428 -21.2318 -55.6124 14.4187 43.6461 49.5157 -33.6665 8.5904 8.1275 -24.9562 -2.2682 -1707.6459 -1081.2733 -953.6411 -67.5225 -88.0485 -80.3953 29.6857 -51.1054 56.3156 -321.7267 -407.8819 -302.7373 30.8820 -79.3539 39.1811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583421 RMSD=1.809e-09 PG=C01 [X(B1F3H16O8)] 0 1.8286072417 -0.0632907744 0.4388165533 0 3.0242460632 0.3174391207 1.0447290584 0 1.1871438671 1.0857528562 -0.0960734123 0 2.0572370362 -0.9922896919 -0.592545985 0 0.9582234918 -0.7095077514 1.4621583315 0 0.5677302825 -0.0606655957 2.1510515688 0 0.1671428418 -1.2861188207 1.1006634461 0 -0.7603766345 2.6290421992 -1.9630885332 0 -1.3522365596 0.4792747791 -2.5155443908 0 -0.9807870853 -2.1034397431 0.6532987081 0 -1.7288221716 -1.475769197 0.5315308235 0 -0.1898114206 0.9076693929 3.0838829878 0 -0.7028864053 1.417360663 2.4089032358 0 -0.7369332872 -2.3712176376 -0.2580841193 0 0.4123689138 1.542076157 3.4938247315 0 -0.2565053291 1.9254382801 -2.3930648507 0 0.3578175797 1.6188453887 -1.707093941 0 -1.9152370548 -0.3236325069 -2.4937982112 0 -1.2836724341 -1.0610609446 -2.3881260082 0 -1.4916534979 2.041914662 0.9711707036 0 -2.0453678277 1.2907548617 0.6634731286 0 -0.7239926677 2.0211208564 0.3828743316 0 -0.038512051 -2.3702473487 -1.9335795176 0 0.1619440198 -3.1671934619 -2.4402594213 0 0.8167335202 -1.9846318436 -1.6838340217 0 -2.8532786944 -0.1811242592 0.0427301409 0 -2.6313997493 -0.2154221706 -0.9227183452 0 -3.8092925095 -0.2936297306 0.112048005 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8286,-.0633,.4388;3.0242,.3174,1.0447;1.1871,1.0858,-.0961;2.0572,-.9923,-.5925;.9582,-.7095,1.4622;.5677,-.0607,2.1511;.1671,-1.2861,1.1007;-.7604,2.629,-1.9631;-1.3522,.4793,-2.5155;-.9808,-2.1034,.6533;-1.7288,-1.4758,.5315;-.1898,.9077,3.0839;-.7029,1.4174,2.4089;-.7369,-2.3712,-.2581;.4124,1.5421,3.4938;-.2565,1.9254,-2.3931;.3578,1.6188,-1.7071;-1.9152,-.3236,-2.4938;-1.2837,-1.0611,-2.3881;-1.4917,2.0419,.9712;-2.0454,1.2908,.6635;-.724,2.0211,.3829;-.0385,-2.3702,-1.9336;.1619,-3.1672,-2.4403;.8167,-1.9846,-1.6838;-2.8533,-.1811,.0427;-2.6314,-.2154,-.9227;-3.8093,-.2936,.112; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 952.2900585421 28 28 28 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) -0.0304651869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393426 0.000000 1.420522 2.294925 0.000000 1.406776 2.308932 2.306904 0.000000 1.490769 2.344636 2.388190 2.347255 0.000000 2.126398 2.720548 2.597599 3.257895 1.023746 0.000000 2.166521 3.276822 2.845761 2.554555 1.043536 1.662986 0.000000 4.440793 5.358530 3.108106 4.788672 5.082501 5.091615 5.057208 0.000000 4.374974 5.644053 3.559510 4.181858 4.751163 5.074931 4.301405 2.297173 0.000000 3.478636 4.696186 3.928413 3.466464 2.521322 2.968854 1.478476 5.412065 4.104870 0.000000 3.828707 5.105940 3.931684 3.978887 2.945070 3.146350 1.988608 4.900050 3.639874 0.984050 0.000000 3.466000 3.851842 3.469848 4.709055 2.561882 1.543281 2.978806 5.362890 5.734836 3.949704 3.816259 0.000000 3.532992 4.118533 3.155485 4.736390 2.859927 1.966092 3.126858 4.537157 5.054883 3.944035 3.598232 0.989257 0.000000 3.520539 4.803402 3.959667 3.133799 2.931564 3.583955 1.959844 5.283009 3.687822 0.980708 1.552148 4.713723 4.633282 0.000000 3.730417 3.784139 3.700794 5.082030 3.081437 2.096654 3.712956 5.686363 6.352629 4.826930 4.739966 0.965994 1.560898 5.541803 0.000000 4.040085 5.016714 2.839958 4.136231 4.825065 5.027223 4.764422 0.966346 1.818521 5.102624 4.721143 5.571109 4.849360 4.821847 5.937157 0.000000 3.098021 4.046731 1.888745 3.308817 3.978175 4.213088 4.044586 1.528525 2.208280 4.606378 4.352258 4.874334 4.255246 4.383915 5.201771 0.970540 0.000000 4.762812 6.109881 4.166560 4.454482 4.904617 5.273415 4.264134 3.214598 0.980868 3.734318 3.242651 5.966886 5.342035 3.252602 6.689563 2.796401 3.091747 0.000000 4.321277 5.678285 3.995904 3.793483 4.469270 5.003261 3.785125 3.751181 1.547117 3.229328 2.982371 5.917374 5.430596 2.559788 6.652084 3.158207 3.215617 0.976648 0.000000 3.967294 4.834519 3.037962 4.924046 3.716624 3.170808 3.720777 3.080481 3.823410 4.188793 3.552975 2.728527 1.754792 4.642888 3.199832 3.585699 3.282169 4.216781 4.577837 0.000000 4.109938 5.176262 3.326871 4.860169 3.696013 3.296590 3.424415 3.215749 3.353369 3.557245 2.787699 3.073797 2.205632 3.996412 3.756930 3.597954 3.391538 3.548456 3.927273 0.982608 0.000000 3.296008 4.170117 2.180997 4.215131 3.383938 3.021396 3.499597 2.423723 3.342575 4.141385 3.641431 2.969945 2.114182 4.438877 3.346463 2.816654 2.387490 3.897714 4.182288 0.967382 1.535644 0.000000 3.799532 5.047224 4.101536 2.844170 3.909293 4.731375 3.228662 5.051223 3.191290 2.766045 3.119937 5.995211 5.800390 1.815235 6.705691 4.325686 4.015126 2.832768 1.863064 5.478720 4.916817 5.011981 0.000000 4.549841 5.699174 4.963244 3.425841 4.680080 5.558355 4.009564 5.888524 3.949068 3.465185 3.907358 6.873455 6.729075 2.490672 7.579795 5.110012 4.845830 3.521844 2.555058 6.442596 5.863334 5.972736 0.965417 0.000000 3.036624 4.197344 3.476413 1.927304 3.397533 4.297673 2.943351 4.883774 3.386297 2.950828 3.412717 5.666539 5.534735 2.143850 6.277685 4.116248 3.632656 3.298276 2.400149 5.347034 4.942634 4.763526 0.970833 1.548993 0.000000 4.700088 5.983132 4.236657 5.017443 4.101404 4.020302 3.385732 4.037398 3.038754 2.752147 1.783097 4.186662 3.574649 3.060378 5.054100 4.136899 4.075894 2.708174 3.024403 2.767296 1.790103 3.082116 4.076883 4.916647 4.438767 0.000000 4.665681 6.011748 4.117970 4.764016 4.337874 4.439194 3.615564 3.560067 2.157767 2.961919 2.125550 4.824473 4.181488 2.945878 5.644394 3.519279 3.593773 1.729997 2.163075 3.159336 2.264510 3.216349 3.519684 4.338047 3.949560 0.991210 0.000000 5.652057 6.923911 5.187522 5.949853 4.972420 4.834267 4.215974 4.705751 3.679504 3.401295 2.429357 4.834828 4.225256 3.727299 5.712150 4.880794 4.932712 3.221612 3.635736 3.400634 2.434291 3.866587 4.766101 5.526514 5.242595 0.965104 1.569805 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6171,-.9573,.2952;-2.9424,-1.1933,.655;-.9877,-.182,1.3055;-.915,-2.1649,.1289;-1.597,-.2252,-1.0032;-1.9025,.7499,-.94;-.693,-.2304,-1.5245;1.4147,.9542,2.9173;2.5716,-.1607,1.2755;.5625,-.1866,-2.304;1.0704,.5812,-1.9563;-2.1695,2.2672,-.8496;-1.428,2.5284,-.2492;1.061,-.9705,-1.9899;-2.9829,2.4513,-.3621;1.4713,.0113,2.7131;.6167,-.1952,2.302;3.0887,-.2382,.4456;2.6926,-1.0013,-.0177;.0135,2.6312,.7463;.7418,2.4041,.127;-.1216,1.819,1.2541;1.7184,-2.2957,-.9377;2.0578,-3.1364,-1.2694;.8776,-2.4972,-.496;1.9853,1.7721,-.9949;2.4975,1.1048,-.4707;2.6324,2.3585,-1.4057; 0.5951476 0.4833067 0.4202908 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= 612 RedAO= T EigKep= 4.35D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564467011780 -936.601919533363 -0.037452521583 -936.602087875525 -0.000168342162 -936.602241172947 -0.000153297422 -936.602250957047 -0.000009784100 -936.602251847924 -0.000000890877 -936.602251884604 -0.000000036680 -936.602251895638 -0.000000011034 -936.602251895739 -0.000000000101 -936.602251895730 0.000000000009 -936.602251896 10 9.333889170150e+02 -4.124170105646e+03 1.301908251913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2665.800S Fri May 5 11:26:13 2023 -24.65579 -24.65545 -24.64782 -19.16251 -19.14114 -19.13571 -19.13264 -19.13096 -19.13002 -19.12432 -19.11619 -6.86412 -1.20866 -1.16716 -1.16273 -1.06324 -1.03257 -1.02598 -1.02262 -1.02049 -1.01016 -1.00601 -0.99650 -0.59585 -0.57797 -0.55504 -0.54692 -0.54284 -0.53988 -0.53331 -0.53127 -0.52705 -0.52423 -0.50912 -0.50058 -0.44372 -0.44246 -0.42942 -0.42629 -0.41858 -0.41292 -0.41204 -0.40518 -0.39864 -0.39586 -0.38849 -0.37967 -0.37832 -0.37204 -0.33874 -0.33760 -0.33288 -0.33013 -0.32933 -0.32294 -0.31849 -0.00659 0.01923 0.02364 0.02902 0.05522 0.06463 0.07605 0.08593 0.08927 0.11032 0.11335 0.11522 0.12652 0.12954 0.13629 0.14309 0.14932 0.15824 0.16264 0.16671 0.17119 0.17533 0.18557 0.18966 0.19431 0.20095 0.20486 0.20999 0.21286 0.21431 0.22410 0.22831 0.23244 0.23544 0.24229 0.25094 0.25532 0.25716 0.26204 0.26795 0.27050 0.27351 0.27840 0.28409 0.28601 0.28711 0.28891 0.29572 0.29901 0.30469 0.30926 0.31198 0.33266 0.34431 0.35760 0.36640 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5.74988 5.76627 5.77249 5.80108 5.82113 5.84011 5.87664 5.90592 5.93143 5.94256 5.95252 6.09875 6.40210 6.43955 6.49119 6.50932 6.54337 6.59871 6.63783 6.64324 6.64551 6.64872 6.66360 6.71241 6.72142 6.74249 6.75095 6.76664 6.86085 6.90207 6.91757 6.93612 6.94507 6.95474 6.97128 6.98183 6.99341 7.01013 7.01796 7.02709 7.02923 7.04072 7.06478 7.08975 7.09396 7.10681 7.14649 7.15652 7.17868 7.22301 7.36010 7.36645 7.40127 7.44545 7.44590 7.65863 8.04760 8.05345 14.36628 14.37293 14.37745 14.38270 14.38557 14.39362 14.39568 14.40844 14.41268 14.41904 14.42364 14.43293 14.43619 14.44016 14.44677 14.46064 14.46721 14.46843 14.47959 14.48327 14.50933 14.51314 14.52704 14.58662 14.66848 14.67070 14.67345 14.68554 14.69382 14.70145 14.71230 14.76477 14.94366 15.04355 15.04974 15.05680 15.07790 15.08021 15.08701 15.08991 15.98972 19.33143 19.34067 19.35978 19.36311 19.36831 19.39171 19.40592 19.42225 19.44517 19.47764 19.50669 19.55655 19.58244 19.63744 19.65408 50.01307 50.02247 50.02825 50.03755 50.06888 50.08181 50.09418 50.12590 66.98012 67.06370 67.07722 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.246390 -0.482904 -0.492461 -0.423722 -1.167945 0.634195 0.746850 0.282666 0.453151 -0.876453 0.441332 -0.803179 0.495157 0.395888 0.288699 -0.662650 0.355847 -0.864543 0.409418 -0.773394 0.430593 0.341461 -0.672385 0.317675 0.371925 -0.786130 0.482076 0.312443 -0.00000 3.7866 1.9740 -2.0782 4.7491 -82.3735 -67.0889 -82.5111 -8.7842 -8.7779 8.2279 -5.0490 10.2356 -5.1866 -8.7842 -8.7779 8.2279 -18.6175 -52.6395 13.4316 42.8479 48.6369 -33.0720 8.8438 8.1221 -24.8284 -2.0174 -1688.1819 -1072.4586 -941.3351 -67.7375 -83.8672 -78.7234 29.7014 -46.6795 53.7623 -321.3326 -403.5707 -299.8642 29.7172 -78.3889 37.2650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF40water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6022519 RMSD=2.213e-09 Dipole=-1.7949455,-0.4765,-0.2052587 Quadrupole=-4.6002538,8.3009354,-3.7006816,-0.3150954,-2.3205984,10.4274937 PG=C01 [X(B1F3H16O8)] 0 1.8286072417 -0.0632907744 0.4388165533 0 3.0242460632 0.3174391207 1.0447290584 0 1.1871438671 1.0857528562 -0.0960734123 0 2.0572370362 -0.9922896919 -0.592545985 0 0.9582234918 -0.7095077514 1.4621583315 0 0.5677302825 -0.0606655957 2.1510515688 0 0.1671428418 -1.2861188207 1.1006634461 0 -0.7603766345 2.6290421992 -1.9630885332 0 -1.3522365596 0.4792747791 -2.5155443908 0 -0.9807870853 -2.1034397431 0.6532987081 0 -1.7288221716 -1.475769197 0.5315308235 0 -0.1898114206 0.9076693929 3.0838829878 0 -0.7028864053 1.417360663 2.4089032358 0 -0.7369332872 -2.3712176376 -0.2580841193 0 0.4123689138 1.542076157 3.4938247315 0 -0.2565053291 1.9254382801 -2.3930648507 0 0.3578175797 1.6188453887 -1.707093941 0 -1.9152370548 -0.3236325069 -2.4937982112 0 -1.2836724341 -1.0610609446 -2.3881260082 0 -1.4916534979 2.041914662 0.9711707036 0 -2.0453678277 1.2907548617 0.6634731286 0 -0.7239926677 2.0211208564 0.3828743316 0 -0.038512051 -2.3702473487 -1.9335795176 0 0.1619440198 -3.1671934619 -2.4402594213 0 0.8167335202 -1.9846318436 -1.6838340217 0 -2.8532786944 -0.1811242592 0.0427301409 0 -2.6313997493 -0.2154221706 -0.9227183452 0 -3.8092925095 -0.2936297306 0.112048005