Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization basicity/ CONF110 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8604;-1.1666,3.8982,-.3542;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2994,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141946/Gau-1847.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141946/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF110 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3936 1.3968 1.443 1.4464 1.6019 1.5084 0.9636 1.0272 0.9704 0.9679 0.9643 0.9643 0.996 1.1003 1.0242 1.0235 1.5229 1.3319 1.5265 0.9647 0.9668 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.6789 106.976 113.0811 107.8962 107.8694 110.2337 116.2579 116.9501 113.4604 110.9267 107.0875 108.487 107.7953 107.5465 108.4359 107.9609 108.5859 104.5805 106.7559 106.5821 105.2837 108.9253 107.7901 104.5095 108.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 8 8 1 1 1 8 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2264 179.4743 178.1768 180.0622 177.8529 179.2622 180.71 180.438 178.9174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -72.1877 46.9276 164.4881 85.6219 -45.4837 -37.1098 -168.2153 -154.6868 74.2077 88.9604 -26.7354 65.3945 -50.5339 -161.689 82.3826 -112.446 134.7263 2.9035 -109.9242 82.1105 -30.1536 -161.336 86.3999 -72.5404 174.9234 171.4213 58.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 659.8663198446 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 63 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00145 0.00199 0.00287 0.00558 0.00655 0.00788 0.01087 0.01680 0.02011 0.02345 0.02653 0.02944 0.03131 0.03426 0.03727 0.04039 0.04328 0.05095 0.05379 0.05658 0.05960 0.06740 0.07012 0.07825 0.08313 0.09036 0.09623 0.10106 0.10673 0.11283 0.11759 0.12500 0.12845 0.14109 0.14789 0.14855 0.15731 0.15998 0.16365 0.16594 0.19759 0.22778 0.26325 0.29670 0.34010 0.39802 0.40656 0.42523 0.43705 0.45292 0.46625 0.48137 0.53363 0.54153 0.54502 0.54547 0.54769 0.55004 0.55376 0.60200 0.75307 0.91679 -3.50553556e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65740 2.71348 2.72155 2.72031 3.20621 2.91436 1.82455 1.93615 1.83574 1.84373 1.82659 1.82748 1.86942 2.08858 1.92441 1.92147 2.96843 2.52773 2.96376 1.83663 1.82955 1.82738 1.89375 1.88061 1.98655 1.87733 1.88317 1.93916 2.05422 2.01795 1.95601 1.92207 1.88135 1.91933 1.84304 1.84018 1.89975 1.90882 1.95175 1.84198 1.72880 1.81102 1.85361 1.93490 1.93257 1.83441 1.93551 3.03975 2.86385 2.97200 3.03834 3.13967 3.08930 3.18512 3.11151 3.16391 3.14663 -0.99549 1.04302 3.10048 1.13847 -1.08364 -0.96418 3.09690 -3.01810 1.04297 1.59840 -0.40576 0.46702 -1.56602 2.71799 0.68495 -2.14538 2.17105 -0.13763 -2.10438 2.00323 0.09351 -2.27466 2.09880 -0.83294 -2.86189 -2.83520 1.41903 -0.00000 0.00003 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00022 -0.00011 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00012 0.00006 0.00007 -0.00004 -0.00004 -0.00002 0.00005 0.00001 -0.00003 -0.00003 -0.00016 -0.00004 -0.00001 -0.00002 -0.00002 0.00018 0.00003 -0.00000 0.00006 0.00004 -0.00001 0.00013 -0.00007 -0.00018 -0.00021 0.00023 -0.00003 0.00003 -0.00005 0.00052 0.00054 0.00050 0.00035 0.00030 0.00034 0.00028 0.00038 0.00032 -0.00038 -0.00042 -0.00041 -0.00042 -0.00024 -0.00025 0.00015 0.00014 0.00012 0.00010 0.00030 0.00037 0.00030 0.00037 -0.00006 -0.00015 0.00003 -0.00006 0.00001 0.00006 0.00001 0.00003 -0.00006 -0.00007 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00014 -0.00000 -0.00001 0.00008 -0.00027 0.00006 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00007 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00003 -0.00002 0.00002 0.00003 0.00013 0.00006 0.00001 0.00004 0.00021 0.00003 -0.00013 0.00000 0.00010 0.00014 -0.00007 0.00001 -0.00016 0.00000 -0.00008 -0.00004 -0.00009 0.00013 0.00018 0.00015 0.00020 0.00016 0.00021 -0.00027 -0.00021 0.00013 0.00010 0.00007 0.00004 0.00039 0.00027 0.00035 0.00022 -0.00023 -0.00021 -0.00027 -0.00025 -0.00034 -0.00040 -0.00037 -0.00043 -0.00003 0.00008 -0.00000 0.00004 -0.00029 -0.00018 -0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00013 -0.00003 -0.00002 0.00012 -0.00026 0.00009 0.00001 0.00000 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00007 -0.00001 -0.00019 0.00001 0.00008 -0.00005 -0.00003 -0.00005 0.00004 -0.00001 -0.00003 -0.00002 -0.00027 -0.00001 -0.00003 -0.00000 0.00001 0.00031 0.00010 0.00001 0.00010 0.00025 0.00002 0.00000 -0.00007 -0.00008 -0.00007 0.00016 -0.00002 -0.00013 -0.00004 0.00044 0.00050 0.00041 0.00048 0.00047 0.00048 0.00048 0.00054 0.00053 -0.00066 -0.00063 -0.00028 -0.00032 -0.00017 -0.00022 0.00054 0.00040 0.00046 0.00032 0.00007 0.00016 0.00004 0.00013 -0.00041 -0.00055 -0.00034 -0.00049 2.65737 2.71356 2.72155 2.72035 3.20592 2.91418 1.82455 1.93620 1.83574 1.84375 1.82660 1.82749 1.86944 2.08872 1.92438 1.92145 2.96855 2.52746 2.96385 1.83664 1.82956 1.82739 1.89378 1.88065 1.98656 1.87732 1.88310 1.93915 2.05404 2.01796 1.95610 1.92201 1.88132 1.91928 1.84308 1.84017 1.89972 1.90880 1.95148 1.84197 1.72877 1.81102 1.85362 1.93520 1.93266 1.83441 1.93560 3.04000 2.86387 2.97200 3.03827 3.13959 3.08923 3.18528 3.11149 3.16378 3.14659 -0.99504 1.04352 3.10089 1.13896 -1.08316 -0.96370 3.09737 -3.01756 1.04351 1.59774 -0.40640 0.46675 -1.56634 2.71782 0.68474 -2.14484 2.17145 -0.13716 -2.10406 2.00330 0.09367 -2.27462 2.09893 -0.83335 -2.86245 -2.83554 1.41854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000935 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.723659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4062 1.4359 1.4402 1.4395 1.6967 1.5422 0.9655 1.0246 0.9714 0.9757 0.9666 0.9671 0.9893 1.1052 1.0184 1.0168 1.5708 1.3376 1.5684 0.9719 0.9682 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.5036 107.7508 113.8208 107.5631 107.8974 111.1054 117.6984 115.6199 112.0713 110.1263 107.7934 109.9698 105.5985 105.4345 108.8477 109.3674 111.8272 105.5377 99.0528 103.7639 106.2039 110.8615 110.7279 105.1038 110.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 8 8 1 1 1 8 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0863 170.2831 174.0841 179.89 177.0041 182.4938 178.2765 181.2786 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -57.0372 59.7606 177.6446 65.2297 -62.0878 -55.2434 177.4391 -172.9245 59.758 91.5815 -23.2486 26.7585 -89.7262 155.7296 39.2448 -122.9211 124.3921 -7.8854 -120.5722 114.7766 5.3575 -130.3284 120.2525 -47.7241 -163.9743 -162.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194468350 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0126,-.8353,-.7877;-.4146,-2.0283,-.2076;.3567,.0956,.1952;1.2015,-1.1382,-1.5472;-.986,-.2306,-1.6417;-2.0052,.6606,-.9766;3.3314,-2.5656,.0777;2.0655,.0116,1.8605;-1.1666,3.8982,-.3541;-4.2672,-.5547,1.2072;3.3164,-1.6153,-.1184;2.5244,-1.4488,-.6989;-2.66,1.2995,-.5094;-2.119,2.0977,-.164;3.1643,-1.067,.8233;-3.0617,.817,.2989;-1.3058,3.2715,.3653;-.4253,2.932,.5655;2.9431,-.3873,1.9471;3.5584,.3572,1.9896;-3.6478,.1144,1.5209;-4.1974,.7488,1.996;-1.4127,-.8573,-2.2364; 0.000000 1.393612 0.000000 1.396792 2.295208 0.000000 1.442973 2.280044 2.296066 0.000000 1.446450 2.369575 2.298511 2.370253 0.000000 2.518955 3.217391 2.696495 3.720847 1.508395 0.000000 3.841499 3.795067 3.993050 3.035457 5.200819 6.324515 0.000000 3.456067 3.819547 2.387510 3.698755 4.651354 5.004102 3.379754 0.000000 4.897444 5.975821 4.133050 5.691868 4.328645 3.401926 7.886642 5.518718 0.000000 4.730221 4.360685 4.777830 6.150952 4.357443 3.370834 7.940907 6.391451 5.646260 0.000000 3.459969 3.754850 3.432976 2.596467 4.769528 5.851156 0.970444 2.850917 7.109966 7.771313 0.000000 2.587155 3.035631 2.807741 1.601865 3.833498 5.004414 1.581689 2.982265 6.506346 7.110465 0.995981 0.000000 3.431801 4.025726 3.323542 4.682996 2.534769 1.027179 7.153982 5.441009 3.001334 2.994618 6.660744 5.870796 0.000000 3.679066 4.464387 3.204184 4.838466 2.981271 1.654855 7.177186 5.095153 2.045791 3.678318 6.582750 5.867302 1.024247 0.000000 3.547146 3.846474 3.103037 3.078454 4.899057 5.740082 1.682129 1.856488 6.693017 7.459037 1.100292 1.694832 6.426375 6.237312 0.000000 3.655419 3.919067 3.495228 5.040448 3.028481 1.663615 7.236169 5.419872 3.675892 2.039522 6.838880 6.110142 1.023508 1.656258 6.525906 0.000000 4.464692 5.404619 3.588748 5.421265 4.049010 3.017736 7.460406 4.922158 0.964270 4.911040 6.743844 6.171212 2.547117 1.522936 6.246129 3.018645 0.000000 4.026856 5.020173 2.965444 4.865887 3.897122 3.167575 6.676389 4.050876 1.526021 5.227731 5.928411 5.430528 2.968888 2.024106 5.379952 3.390431 0.964669 0.000000 4.033318 4.313881 3.160996 3.975835 5.323686 5.842281 2.896618 0.967892 6.367957 7.250081 2.431859 2.881615 6.346154 6.021408 1.331889 6.342248 5.825962 4.926744 0.000000 4.659217 5.128643 3.679592 4.505585 5.846646 6.312274 3.499933 1.537816 6.352762 7.917325 2.897100 3.399852 6.767647 6.316731 1.882536 6.848039 5.898474 4.952558 0.966814 0.000000 4.430559 4.246427 4.218259 5.873504 4.147992 3.038739 7.614046 5.724257 4.897893 0.964293 7.360635 6.742917 2.549941 3.018176 6.948859 1.526530 4.097220 4.385878 6.623627 7.225474 0.000000 5.289877 5.184392 4.940645 6.727857 4.950248 3.694583 8.446801 6.307640 4.962658 1.525198 8.155847 7.568048 2.990638 3.287063 7.672541 2.043166 4.169464 4.587127 7.230510 7.765746 0.964530 0.000000 2.032379 2.546234 3.154535 2.718073 0.963612 2.059639 5.547917 5.443961 5.120398 4.483081 5.236826 4.267798 3.031458 3.677724 5.509477 3.456908 4.881300 4.814983 6.057651 6.636689 4.478510 5.314825 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4716,-.9443,-.2905;.5876,-1.6665,.8957;.3642,.4232,-.0269;1.6891,-1.1582,-1.0348;-.674,-1.335,-1.0825;-1.9893,-.6732,-.7549;4.1952,-.537,.5613;1.9123,1.914,1.0127;-2.6344,2.3937,-2.0782;-3.5498,-1.1899,2.188;3.7771,.0565,-.0827;3.0012,-.4327,-.4708;-2.8635,-.1763,-.545;-2.7244,.809,-.7874;3.3869,.9343,.4539;-3.0339,-.2325,.4626;-2.5042,2.2765,-1.1299;-1.5671,2.4573,-.9893;2.8744,1.9862,1.0901;3.1094,2.79,.6069;-3.2838,-.2897,1.9675;-4.0614,.2467,2.1624;-.779,-2.2897,-1.1603; 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0.000000 1.406238 0.000000 1.435911 2.306732 0.000000 1.440184 2.299248 2.320348 0.000000 1.439526 2.384302 2.324764 2.374744 0.000000 2.523995 3.040007 2.850418 3.786506 1.542211 0.000000 3.962392 3.770433 4.215066 3.183659 5.317411 6.449559 0.000000 2.850175 3.053978 1.876936 3.224091 4.093492 4.580068 3.403098 0.000000 4.403014 4.810840 3.363836 5.613513 4.413360 3.517409 7.287576 4.072568 0.000000 5.115903 4.734145 5.781105 6.301586 4.322444 3.342452 8.471746 7.130770 5.771811 0.000000 3.483989 3.611126 3.547628 2.661268 4.829436 5.975301 0.971429 2.795272 6.667096 8.318428 0.000000 2.687810 2.987241 3.024276 1.696653 3.954572 5.205853 1.584180 2.839927 6.325627 7.584231 0.989253 0.000000 3.407998 3.749744 3.467892 4.741052 2.562896 1.024567 7.240636 5.054134 3.094215 3.062593 6.770733 6.067560 0.000000 3.406949 3.706802 3.081299 4.793499 2.943954 1.625466 7.003523 4.449759 2.128580 3.750100 6.501940 5.913575 1.018354 0.000000 3.372889 3.448041 3.051709 2.980059 4.778186 5.695728 1.702517 1.833612 5.866000 8.097843 1.105230 1.669775 6.372238 5.954507 0.000000 3.870520 3.873941 4.127149 5.225459 3.084487 1.660335 7.565606 5.581368 3.735835 2.113894 7.210733 6.514182 1.016797 1.660629 6.831833 0.000000 3.722112 3.952085 2.842412 5.023990 3.814226 2.928136 6.664944 3.618705 0.966587 5.071251 6.125638 5.751109 2.580025 1.570827 5.359378 3.108595 0.000000 2.986911 3.358114 1.927774 4.189620 3.326889 2.837848 5.783106 2.720232 1.543431 5.401376 5.197180 4.833432 2.838019 1.972948 4.443254 3.470916 0.971902 0.000000 3.576421 3.601940 2.795311 3.682210 4.915848 5.496984 2.940224 0.975662 4.936958 7.907631 2.439469 2.820940 5.989705 5.386743 1.337615 6.464453 4.499028 3.642708 0.000000 4.282968 4.489127 3.306431 4.315730 5.544149 6.088913 3.539998 1.554488 5.100392 8.671504 2.943083 3.421095 6.536215 5.868011 1.910205 7.096902 4.835138 3.993291 0.968157 0.000000 4.920225 4.528504 5.367373 6.226802 4.252761 3.071321 8.287989 6.623186 4.980586 0.967062 8.094269 7.424870 2.585143 3.078703 7.751352 1.568353 4.287728 4.720346 7.414601 8.138188 0.000000 5.780254 5.437826 6.102203 7.116379 5.065028 3.750770 9.186653 7.337387 5.217121 1.535468 8.970161 8.318506 3.066971 3.489258 8.572574 2.115827 4.643132 5.225821 8.145364 8.823419 0.967010 0.000000 2.012203 2.645009 3.185000 2.604127 0.965508 2.082147 5.541615 4.841926 5.303765 4.132660 5.168595 4.233469 3.067293 3.644230 5.284925 3.365446 4.663685 4.232336 5.588413 6.277795 4.277985 5.132489 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4351,-.7789,-.3111;.3028,-.8475,1.0872;.6436,.5925,-.6824;1.619,-1.5129,-.6767;-.7161,-1.2612,-1.0284;-2.0084,-.4397,-.8452;4.0686,-.9065,1.2643;1.9693,1.5624,.2258;-1.631,3.0556,-.955;-4.3813,-1.5153,1.2487;3.8336,-.5124,.4081;3.0888,-1.04,.0266;-2.8015,.1997,-.7369;-2.3905,1.1107,-.5414;3.43,.5054,.5591;-3.3569,-.098,.0611;-1.5196,2.3883,-.2646;-.6378,2.0069,-.411;2.8241,1.692,.6778;3.2955,2.3717,.1746;-4.2123,-.564,1.2903;-5.087,-.152,1.2778;-.8881,-2.1948,-.8525; 1.3046485 0.4535407 0.3957746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -3.85561222e-01 2.19026181e+00 3.56498968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004309334 0.003808786 -0.005331570 -0.003206357 -0.007859954 0.004489341 0.003534636 0.005273819 0.007795680 0.005123450 -0.000384599 -0.004576943 -0.001343048 0.001044127 -0.002090439 0.000639350 -0.000017311 0.000283268 0.000908473 -0.001073824 -0.000344798 -0.003457948 0.000260179 -0.000821431 -0.000098109 0.002799965 -0.002136794 -0.001387704 -0.003263806 -0.000852939 -0.000495312 -0.000019127 -0.000252069 0.000881027 -0.001130046 0.000302051 -0.000757139 0.000730143 0.000635150 -0.001552440 -0.002086037 -0.000744102 0.000143755 -0.001133892 -0.001510235 0.001163207 0.001296448 -0.002449992 -0.000730110 0.000720485 0.001260871 0.002754115 -0.001300978 0.001544568 0.000185191 0.000713215 0.001097429 0.001941510 0.001493070 0.001079441 0.000912107 -0.000500066 0.000873788 -0.001260420 0.002109677 0.002359748 0.000411101 -0.001480275 -0.000610024 0.007859954 0.002448655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015463726988 -784.015464095912 -0.000000368924 -784.015464092410 0.000000003502 -784.015464102215 -0.000000009805 -784.015464102280 -0.000000000065 -784.015464102 5 7.814012856367e+02 -3.190288107466e+03 9.528274364514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26064S Wed Jun 28 21:21:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.007507 -0.437365 -0.468829 -0.477588 -0.823464 0.553304 0.371379 0.363213 0.332567 0.341771 -0.556713 0.406144 -0.722315 0.509953 0.577881 0.517526 -0.615368 0.333263 -0.596811 0.351813 -0.642019 0.343498 0.330652 1.00000 -24.66053 -24.65785 -24.64466 -19.20532 -19.18230 -19.17012 -19.15296 -19.14816 -19.13200 -6.86574 -1.20903 -1.16926 -1.15993 -1.10548 -1.08703 -1.05647 -1.03959 -1.03407 -1.01834 -0.60547 -0.59450 -0.58734 -0.58396 -0.57638 -0.56783 -0.55278 -0.55189 -0.53508 -0.51018 -0.50644 -0.45783 -0.44957 -0.43663 -0.43159 -0.42351 -0.41950 -0.41238 -0.40458 -0.39919 -0.39456 -0.38003 -0.37217 -0.36756 -0.35337 -0.34400 -0.33294 -0.00966 0.00947 0.01926 0.03127 0.05076 0.06162 0.08403 0.09353 0.10427 0.11635 0.12007 0.12112 0.13246 0.14057 0.14201 0.14378 0.15523 0.15946 0.16728 0.17168 0.17518 0.18198 0.18658 0.19466 0.19858 0.20978 0.21197 0.22024 0.22509 0.22803 0.23760 0.24635 0.25262 0.25935 0.26802 0.27269 0.28030 0.29177 0.29480 0.30489 0.31229 0.31529 0.32216 0.33177 0.33249 0.34575 0.35037 0.35775 0.37472 0.39206 0.39898 0.42626 0.44167 0.46371 0.47371 0.47982 0.48803 0.48983 0.49667 0.49982 0.51091 0.51760 0.53126 0.53329 0.54773 0.55832 0.57182 0.58782 0.61101 0.64114 0.65513 0.65983 0.68449 0.75045 0.88195 0.90653 0.92602 0.93374 0.94294 0.95108 0.97027 0.97779 0.99456 0.99822 1.01304 1.01702 1.01792 1.03527 1.05290 1.05900 1.08674 1.09847 1.10927 1.15703 1.16549 1.19640 1.20741 1.22399 1.24602 1.26424 1.28652 1.28748 1.29782 1.31324 1.33160 1.35301 1.36341 1.36968 1.38214 1.39766 1.40653 1.41652 1.42102 1.43260 1.43992 1.44668 1.45305 1.46262 1.47285 1.48888 1.53405 1.55552 1.57572 1.58562 1.59951 1.61329 1.63485 1.66627 1.68747 1.71338 1.73644 1.76736 1.78017 1.81992 1.86414 1.87290 1.90374 1.94764 1.96502 1.97805 1.98074 2.00386 2.02465 2.05636 2.06136 2.10171 2.14613 2.14993 2.18034 2.20698 2.24538 2.26256 2.28431 2.36646 2.39029 2.40561 2.46259 2.53414 2.56128 2.56804 2.62342 2.63711 2.64572 2.68022 2.70395 2.73561 2.75454 2.78096 2.79684 2.80943 3.09330 3.10850 3.11091 3.11534 3.13073 3.16369 3.19016 3.19172 3.21366 3.22828 3.25890 3.26114 3.28718 3.29222 3.31982 3.32630 3.45955 3.48876 3.51280 3.66687 3.66991 3.70305 3.76806 3.77996 3.79225 3.80338 3.81398 3.82794 3.82977 3.83694 3.85006 3.85984 3.87486 3.88094 3.88637 3.90238 3.91550 3.94825 3.95957 4.08431 4.19739 4.22521 4.35218 4.64044 4.65063 4.94245 4.95560 4.96508 5.03352 5.09651 5.10901 5.28155 5.30597 5.35853 5.37200 5.53480 5.57933 5.58426 5.60398 5.61295 5.70818 5.74025 5.80816 6.29291 6.31386 6.36932 6.41862 6.43133 6.54196 6.55005 6.59196 6.63966 14.53078 49.81970 49.83387 49.86200 49.87012 49.89140 49.93759 66.82376 66.83649 66.83885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996209 -0.431606 -0.489144 -0.459627 -0.786570 0.538968 0.374310 0.358516 0.342106 0.339855 -0.509018 0.383027 -0.723250 0.509270 0.567339 0.552157 -0.669248 0.348795 -0.622079 0.355320 -0.655035 0.346304 0.333401 1.00000 -3.06556857e-01 7.68207392e-01 2.39407354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7792 1.9526 0.6085 2.1886 23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928 49.2201 -10.4106 -38.8095 11.9455 4.9397 -11.2928 -84.1699 23.4846 2.6216 -3.8432 -20.6146 78.9081 9.5420 1.4666 -19.0749 -0.2233 -503.3748 -435.7466 -295.9083 173.4671 -81.7238 73.0326 -78.3785 21.0492 -24.3410 -250.6067 -347.1815 -135.6057 -109.3180 17.8617 -20.3698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0154641 7.097E-9 1.152E-5 36.8121612,-5.2569721,-31.5551891,-7.4989234,4.8528301,3.0996452 C01 [X(B1F3H13O6)] -0.0910785 0.6063793 0.60452 0.000013469 -0.000045417 0.000026441 -0.000000600 0.000006012 0.000002166 0.000007810 0.000024041 0.000002930 -0.000003129 -0.000006137 -0.000006131 -0.000017521 -0.000002253 -0.000021010 0.000009758 -0.000007388 0.000004998 -0.000001929 0.000000171 0.000008488 0.000000248 0.000002548 -0.000008617 -0.000004048 0.000013460 -0.000018484 -0.000003585 -0.000002153 0.000015549 -0.000003025 0.000008899 -0.000010317 -0.000019993 -0.000009119 -0.000009673 -0.000014250 -0.000000745 0.000005182 -0.000003069 -0.000003450 -0.000008665 0.000005451 0.000007673 0.000014244 0.000007546 0.000008556 -0.000000070 0.000010195 0.000008403 0.000012289 0.000004913 -0.000007226 -0.000013036 0.000013335 -0.000009484 -0.000020022 -0.000000160 0.000013264 -0.000007920 0.000006205 0.000003171 0.000006958 -0.000001702 0.000005849 0.000013901 -0.000005920 -0.000008675 0.000010800 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; Gaussian 16 GINC-CIBELES2-094 LAMSABHI Optimization basicity/ CONF110 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; Optimization basicity/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF110/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4062 1.4359 1.4402 1.4395 1.6967 1.5422 0.9655 1.0246 0.9714 0.9757 0.9666 0.9671 0.9893 1.1052 1.0184 1.0168 1.5708 1.3376 1.5684 0.9719 0.9682 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.5036 107.7508 113.8208 107.5631 107.8974 111.1054 117.6984 115.6199 112.0713 110.1263 107.7934 109.9698 105.5985 105.4345 108.8477 109.3674 111.8272 105.5377 99.0528 103.7639 106.2039 110.8615 110.7279 105.1038 110.8963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 8 8 1 1 1 8 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0863 170.2831 174.0841 179.89 177.0041 182.4938 178.2765 181.2786 180.2888 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -57.0372 59.7606 177.6446 65.2297 -62.0878 -55.2434 177.4391 -172.9245 59.758 91.5815 -23.2486 26.7585 -89.7262 155.7296 39.2448 -122.9211 124.3921 -7.8854 -120.5722 114.7766 5.3575 -130.3284 120.2525 -47.7241 -163.9743 -162.4451 81.3046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00130 0.00167 0.00198 0.00306 0.00528 0.00662 0.00803 0.01117 0.01362 0.01384 0.01479 0.01647 0.01708 0.02031 0.02102 0.02251 0.02383 0.02826 0.02941 0.03030 0.03258 0.03275 0.03387 0.03556 0.03958 0.04630 0.04928 0.05493 0.05601 0.06465 0.06882 0.07417 0.07743 0.08192 0.08416 0.08607 0.08647 0.09616 0.10153 0.10887 0.13809 0.16769 0.18053 0.23487 0.25154 0.27785 0.29997 0.34804 0.37047 0.38228 0.38490 0.42294 0.47073 0.49644 0.50601 0.51704 0.52104 0.52230 0.52275 0.52277 0.60513 0.77315 Angle between quadratic step and forces= 64.69 degrees. 1 2 0.00049811 0.00000024 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65740 2.71348 2.72155 2.72031 3.20621 2.91436 1.82455 1.93615 1.83574 1.84373 1.82659 1.82748 1.86942 2.08858 1.92441 1.92147 2.96843 2.52773 2.96376 1.83663 1.82955 1.82738 1.89375 1.88061 1.98655 1.87733 1.88317 1.93916 2.05422 2.01795 1.95601 1.92207 1.88135 1.91933 1.84304 1.84018 1.89975 1.90882 1.95175 1.84198 1.72880 1.81102 1.85361 1.93490 1.93257 1.83441 1.93551 3.03975 2.86385 2.97200 3.03834 3.13967 3.08930 3.18512 3.11151 3.16391 3.14663 -0.99549 1.04302 3.10048 1.13847 -1.08364 -0.96418 3.09690 -3.01810 1.04297 1.59840 -0.40576 0.46702 -1.56602 2.71799 0.68495 -2.14538 2.17105 -0.13763 -2.10438 2.00323 0.09351 -2.27466 2.09880 -0.83294 -2.86189 -2.83520 1.41903 -0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00013 -0.00003 0.00011 -0.00048 -0.00031 0.00001 0.00011 0.00000 0.00002 0.00003 0.00000 0.00004 0.00039 -0.00008 -0.00007 0.00060 -0.00075 0.00026 0.00002 0.00001 0.00001 0.00004 0.00009 0.00003 0.00001 -0.00009 -0.00007 -0.00055 -0.00019 -0.00004 -0.00014 -0.00006 -0.00011 0.00017 0.00006 0.00000 0.00003 -0.00069 -0.00002 -0.00044 -0.00003 0.00004 0.00047 0.00034 0.00000 0.00028 0.00041 0.00033 0.00003 -0.00019 -0.00015 0.00003 0.00011 -0.00024 -0.00013 0.00009 0.00010 0.00019 0.00004 0.00046 0.00086 0.00046 0.00086 0.00054 0.00094 -0.00055 -0.00058 -0.00007 -0.00025 -0.00042 -0.00060 0.00045 0.00024 0.00036 0.00015 -0.00073 -0.00028 -0.00063 -0.00019 -0.00008 -0.00047 -0.00013 -0.00053 -0.00010 0.00013 -0.00003 0.00011 -0.00048 -0.00031 0.00001 0.00011 0.00000 0.00002 0.00003 0.00000 0.00004 0.00039 -0.00008 -0.00007 0.00060 -0.00075 0.00026 0.00002 0.00001 0.00001 0.00004 0.00009 0.00003 0.00001 -0.00009 -0.00007 -0.00055 -0.00019 -0.00004 -0.00014 -0.00006 -0.00011 0.00017 0.00006 0.00000 0.00003 -0.00069 -0.00002 -0.00044 -0.00003 0.00004 0.00047 0.00034 0.00000 0.00028 0.00041 0.00033 0.00003 -0.00019 -0.00015 0.00003 0.00011 -0.00024 -0.00013 0.00009 0.00010 0.00019 0.00004 0.00046 0.00086 0.00046 0.00086 0.00054 0.00094 -0.00055 -0.00058 -0.00007 -0.00025 -0.00042 -0.00060 0.00045 0.00024 0.00036 0.00015 -0.00073 -0.00028 -0.00063 -0.00019 -0.00008 -0.00047 -0.00013 -0.00053 2.65731 2.71361 2.72152 2.72042 3.20573 2.91405 1.82455 1.93626 1.83574 1.84375 1.82661 1.82749 1.86946 2.08897 1.92433 1.92140 2.96903 2.52697 2.96402 1.83665 1.82956 1.82739 1.89378 1.88070 1.98657 1.87734 1.88307 1.93909 2.05367 2.01776 1.95597 1.92193 1.88130 1.91922 1.84321 1.84024 1.89975 1.90886 1.95106 1.84196 1.72836 1.81099 1.85365 1.93537 1.93290 1.83441 1.93579 3.04016 2.86418 2.97203 3.03815 3.13952 3.08933 3.18522 3.11127 3.16378 3.14673 -0.99539 1.04321 3.10053 1.13893 -1.08278 -0.96372 3.09776 -3.01756 1.04392 1.59785 -0.40635 0.46695 -1.56627 2.71757 0.68436 -2.14493 2.17129 -0.13727 -2.10423 2.00250 0.09323 -2.27529 2.09862 -0.83302 -2.86236 -2.83534 1.41851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001500 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.604258e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4062 1.4359 1.4402 1.4395 1.6967 1.5422 0.9655 1.0246 0.9714 0.9757 0.9666 0.9671 0.9893 1.1052 1.0184 1.0168 1.5708 1.3376 1.5684 0.9719 0.9682 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.5036 107.7508 113.8208 107.5631 107.8974 111.1054 117.6984 115.6199 112.0713 110.1263 107.7934 109.9698 105.5985 105.4345 108.8477 109.3674 111.8272 105.5377 99.0528 103.7639 106.2039 110.8615 110.7279 105.1038 110.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 8 8 1 1 1 8 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0863 170.2831 174.0841 179.89 177.0041 182.4938 178.2765 181.2786 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -57.0372 59.7606 177.6446 65.2297 -62.0878 -55.2434 177.4391 -172.9245 59.758 91.5815 -23.2486 26.7585 -89.7262 155.7296 39.2448 -122.9211 124.3921 -7.8854 -120.5722 114.7766 5.3575 -130.3284 120.2525 -47.7241 -163.9743 -162.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 672.0530650398 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0208486424 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406238 0.000000 1.435911 2.306732 0.000000 1.440184 2.299248 2.320348 0.000000 1.439526 2.384302 2.324764 2.374744 0.000000 2.523995 3.040007 2.850418 3.786506 1.542211 0.000000 3.962392 3.770433 4.215066 3.183659 5.317411 6.449559 0.000000 2.850175 3.053978 1.876936 3.224091 4.093492 4.580068 3.403098 0.000000 4.403014 4.810840 3.363836 5.613513 4.413360 3.517409 7.287576 4.072568 0.000000 5.115903 4.734145 5.781105 6.301586 4.322444 3.342452 8.471746 7.130770 5.771811 0.000000 3.483989 3.611126 3.547628 2.661268 4.829436 5.975301 0.971429 2.795272 6.667096 8.318428 0.000000 2.687810 2.987241 3.024276 1.696653 3.954572 5.205853 1.584180 2.839927 6.325627 7.584231 0.989253 0.000000 3.407998 3.749744 3.467892 4.741052 2.562896 1.024567 7.240636 5.054134 3.094215 3.062593 6.770733 6.067560 0.000000 3.406949 3.706802 3.081299 4.793499 2.943954 1.625466 7.003523 4.449759 2.128580 3.750100 6.501940 5.913575 1.018354 0.000000 3.372889 3.448041 3.051709 2.980059 4.778186 5.695728 1.702517 1.833612 5.866000 8.097843 1.105230 1.669775 6.372238 5.954507 0.000000 3.870520 3.873941 4.127149 5.225459 3.084487 1.660335 7.565606 5.581368 3.735835 2.113894 7.210733 6.514182 1.016797 1.660629 6.831833 0.000000 3.722112 3.952085 2.842412 5.023990 3.814226 2.928136 6.664944 3.618705 0.966587 5.071251 6.125638 5.751109 2.580025 1.570827 5.359378 3.108595 0.000000 2.986911 3.358114 1.927774 4.189620 3.326889 2.837848 5.783106 2.720232 1.543431 5.401376 5.197180 4.833432 2.838019 1.972948 4.443254 3.470916 0.971902 0.000000 3.576421 3.601940 2.795311 3.682210 4.915848 5.496984 2.940224 0.975662 4.936958 7.907631 2.439469 2.820940 5.989705 5.386743 1.337615 6.464453 4.499028 3.642708 0.000000 4.282968 4.489127 3.306431 4.315730 5.544149 6.088913 3.539998 1.554488 5.100392 8.671504 2.943083 3.421095 6.536215 5.868011 1.910205 7.096902 4.835138 3.993291 0.968157 0.000000 4.920225 4.528504 5.367373 6.226802 4.252761 3.071321 8.287989 6.623186 4.980586 0.967062 8.094269 7.424870 2.585143 3.078703 7.751352 1.568353 4.287728 4.720346 7.414601 8.138188 0.000000 5.780254 5.437826 6.102203 7.116379 5.065028 3.750770 9.186653 7.337387 5.217121 1.535468 8.970161 8.318506 3.066971 3.489258 8.572574 2.115827 4.643132 5.225821 8.145364 8.823419 0.967010 0.000000 2.012203 2.645009 3.185000 2.604127 0.965508 2.082147 5.541615 4.841926 5.303765 4.132660 5.168595 4.233469 3.067293 3.644230 5.284925 3.365446 4.663685 4.232336 5.588413 6.277795 4.277985 5.132489 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4351,-.7789,-.3111;.3028,-.8475,1.0872;.6436,.5925,-.6824;1.619,-1.5129,-.6767;-.7161,-1.2612,-1.0284;-2.0084,-.4397,-.8452;4.0686,-.9065,1.2643;1.9693,1.5624,.2258;-1.631,3.0556,-.955;-4.3813,-1.5153,1.2487;3.8336,-.5124,.4081;3.0888,-1.04,.0266;-2.8015,.1997,-.7369;-2.3905,1.1107,-.5414;3.43,.5054,.5591;-3.3569,-.098,.0611;-1.5196,2.3883,-.2646;-.6378,2.0069,-.411;2.8241,1.692,.6778;3.2955,2.3717,.1746;-4.2123,-.564,1.2903;-5.087,-.152,1.2778;-.8881,-2.1948,-.8525; 1.3046485 0.4535407 0.3957746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015464102254 -784.015464102 1 7.814012804450e+02 -3.190288116708e+03 9.528274508861e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D+01 8.43D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D+00 1.33D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.95D-02 1.63D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.20D-05 9.85D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.47D-07 4.66D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 2.16D-10 1.34D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D-13 3.40D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.74D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.830 -0.429 82.852 -0.203 -0.407 71.523 76.123 -0.706 79.363 -0.108 -1.067 68.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3521.500S Wed Jun 28 21:29:05 2023 -24.66053 -24.65785 -24.64466 -19.20532 -19.18230 -19.17012 -19.15296 -19.14816 -19.13200 -6.86574 -1.20903 -1.16927 -1.15993 -1.10548 -1.08703 -1.05647 -1.03959 -1.03407 -1.01834 -0.60547 -0.59450 -0.58734 -0.58396 -0.57638 -0.56783 -0.55278 -0.55189 -0.53508 -0.51018 -0.50644 -0.45783 -0.44957 -0.43663 -0.43159 -0.42351 -0.41950 -0.41238 -0.40458 -0.39919 -0.39456 -0.38003 -0.37217 -0.36756 -0.35337 -0.34400 -0.33294 -0.00966 0.00947 0.01926 0.03127 0.05076 0.06162 0.08403 0.09353 0.10427 0.11635 0.12007 0.12112 0.13246 0.14057 0.14201 0.14378 0.15523 0.15946 0.16728 0.17168 0.17518 0.18198 0.18658 0.19466 0.19858 0.20978 0.21197 0.22024 0.22509 0.22803 0.23760 0.24635 0.25262 0.25935 0.26802 0.27270 0.28030 0.29177 0.29480 0.30489 0.31229 0.31529 0.32216 0.33177 0.33249 0.34575 0.35037 0.35775 0.37472 0.39206 0.39898 0.42626 0.44167 0.46371 0.47371 0.47982 0.48803 0.48983 0.49667 0.49982 0.51091 0.51760 0.53126 0.53329 0.54773 0.55832 0.57182 0.58782 0.61101 0.64114 0.65513 0.65983 0.68449 0.75045 0.88195 0.90653 0.92602 0.93374 0.94294 0.95108 0.97027 0.97779 0.99456 0.99822 1.01304 1.01702 1.01792 1.03527 1.05290 1.05900 1.08674 1.09847 1.10927 1.15703 1.16549 1.19640 1.20741 1.22399 1.24602 1.26424 1.28652 1.28748 1.29782 1.31324 1.33160 1.35301 1.36341 1.36968 1.38214 1.39766 1.40653 1.41652 1.42102 1.43260 1.43992 1.44668 1.45305 1.46262 1.47285 1.48888 1.53405 1.55552 1.57572 1.58562 1.59951 1.61329 1.63485 1.66627 1.68747 1.71338 1.73644 1.76736 1.78017 1.81992 1.86414 1.87290 1.90374 1.94764 1.96502 1.97805 1.98074 2.00386 2.02465 2.05636 2.06136 2.10171 2.14613 2.14993 2.18034 2.20698 2.24538 2.26256 2.28431 2.36646 2.39029 2.40561 2.46259 2.53414 2.56128 2.56804 2.62342 2.63711 2.64572 2.68022 2.70395 2.73561 2.75454 2.78096 2.79684 2.80943 3.09330 3.10850 3.11091 3.11534 3.13073 3.16369 3.19016 3.19172 3.21366 3.22828 3.25890 3.26114 3.28718 3.29222 3.31982 3.32630 3.45955 3.48876 3.51280 3.66687 3.66991 3.70305 3.76806 3.77996 3.79225 3.80338 3.81398 3.82794 3.82977 3.83694 3.85006 3.85984 3.87486 3.88094 3.88637 3.90238 3.91550 3.94824 3.95957 4.08431 4.19739 4.22521 4.35218 4.64044 4.65063 4.94245 4.95560 4.96508 5.03352 5.09651 5.10901 5.28155 5.30596 5.35853 5.37200 5.53480 5.57933 5.58426 5.60398 5.61295 5.70819 5.74025 5.80816 6.29291 6.31386 6.36932 6.41862 6.43133 6.54196 6.55005 6.59196 6.63966 14.53078 49.81970 49.83387 49.86200 49.87012 49.89140 49.93759 66.82376 66.83649 66.83885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996209 -0.431606 -0.489144 -0.459627 -0.786569 0.538968 0.374310 0.358517 0.342105 0.339855 -0.509018 0.383027 -0.723249 0.509270 0.567339 0.552157 -0.669246 0.348794 -0.622080 0.355320 -0.655035 0.346304 0.333401 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.996209 -0.431606 -0.489144 -0.459627 -0.453168 0.815658 0.877145 0.021653 0.091757 0.031124 1.00000 -3.06556737e-01 7.68206302e-01 2.39406948e-01 8.08300318e+01 -4.29352979e-01 8.28523745e+01 -2.02866963e-01 -4.06553185e-01 7.15231326e+01 -14.9765 -0.0007 -0.0006 0.0008 10.5374 21.5285 29.0935 36.5422 41.9031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0154641 5.639E-9 1.151E-5 0.1714424 0.1901557 -783.8253084 -783.8243642 -783.8920849 36.8121573,-5.2569744,-31.5551829,-7.4989265,4.8528251,3.0996518 C01 [X(B1F3H13O6)] -0.0910787 0.6063785 0.6045191 2.4828238 -0.0628317 0.1112366 -0.0857654 2.2534902 -0.0164382 0.0693262 -0.053053 2.2627336 -0.6636072 -0.0521381 0.0695727 -0.0477833 -0.7712989 0.2975365 0.0875429 0.3152781 -1.1052053 -0.8870177 -0.2308507 -0.1488582 -0.2214982 -1.197999 -0.2206132 -0.1653203 -0.2235847 -0.7148888 -1.240123 0.3617352 0.1290002 0.3965734 -0.8244678 -0.1614455 0.1329324 -0.1686816 -0.791802 -1.5033574 0.3226409 -0.1572194 0.3252203 -0.9171509 -0.067812 -0.1710727 -0.0691903 -1.1156427 0.8351672 -0.5244256 -0.3158604 -0.5673019 0.9183409 0.3513122 -0.3620795 0.3748966 0.6481527 0.4419664 -0.0678299 0.0011449 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-0.000003052 0.000008906 -0.000010279 -0.000019981 -0.000009117 -0.000009668 -0.000014252 -0.000000753 0.000005119 -0.000003039 -0.000003419 -0.000008620 0.000005461 0.000007618 0.000014204 0.000007516 0.000008536 -0.000000043 0.000010359 0.000008406 0.000012077 0.000004755 -0.000007039 -0.000012887 0.000013311 -0.000009539 -0.000019925 -0.000000087 0.000013319 -0.000007948 0.000006178 0.000003162 0.000006940 -0.000001692 0.000005838 0.000013896 -0.000005868 -0.000008608 0.000010841 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 672.0530650398 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0208486424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406238 0.000000 1.435911 2.306732 0.000000 1.440184 2.299248 2.320348 0.000000 1.439526 2.384302 2.324764 2.374744 0.000000 2.523995 3.040007 2.850418 3.786506 1.542211 0.000000 3.962392 3.770433 4.215066 3.183659 5.317411 6.449559 0.000000 2.850175 3.053978 1.876936 3.224091 4.093492 4.580068 3.403098 0.000000 4.403014 4.810840 3.363836 5.613513 4.413360 3.517409 7.287576 4.072568 0.000000 5.115903 4.734145 5.781105 6.301586 4.322444 3.342452 8.471746 7.130770 5.771811 0.000000 3.483989 3.611126 3.547628 2.661268 4.829436 5.975301 0.971429 2.795272 6.667096 8.318428 0.000000 2.687810 2.987241 3.024276 1.696653 3.954572 5.205853 1.584180 2.839927 6.325627 7.584231 0.989253 0.000000 3.407998 3.749744 3.467892 4.741052 2.562896 1.024567 7.240636 5.054134 3.094215 3.062593 6.770733 6.067560 0.000000 3.406949 3.706802 3.081299 4.793499 2.943954 1.625466 7.003523 4.449759 2.128580 3.750100 6.501940 5.913575 1.018354 0.000000 3.372889 3.448041 3.051709 2.980059 4.778186 5.695728 1.702517 1.833612 5.866000 8.097843 1.105230 1.669775 6.372238 5.954507 0.000000 3.870520 3.873941 4.127149 5.225459 3.084487 1.660335 7.565606 5.581368 3.735835 2.113894 7.210733 6.514182 1.016797 1.660629 6.831833 0.000000 3.722112 3.952085 2.842412 5.023990 3.814226 2.928136 6.664944 3.618705 0.966587 5.071251 6.125638 5.751109 2.580025 1.570827 5.359378 3.108595 0.000000 2.986911 3.358114 1.927774 4.189620 3.326889 2.837848 5.783106 2.720232 1.543431 5.401376 5.197180 4.833432 2.838019 1.972948 4.443254 3.470916 0.971902 0.000000 3.576421 3.601940 2.795311 3.682210 4.915848 5.496984 2.940224 0.975662 4.936958 7.907631 2.439469 2.820940 5.989705 5.386743 1.337615 6.464453 4.499028 3.642708 0.000000 4.282968 4.489127 3.306431 4.315730 5.544149 6.088913 3.539998 1.554488 5.100392 8.671504 2.943083 3.421095 6.536215 5.868011 1.910205 7.096902 4.835138 3.993291 0.968157 0.000000 4.920225 4.528504 5.367373 6.226802 4.252761 3.071321 8.287989 6.623186 4.980586 0.967062 8.094269 7.424870 2.585143 3.078703 7.751352 1.568353 4.287728 4.720346 7.414601 8.138188 0.000000 5.780254 5.437826 6.102203 7.116379 5.065028 3.750770 9.186653 7.337387 5.217121 1.535468 8.970161 8.318506 3.066971 3.489258 8.572574 2.115827 4.643132 5.225821 8.145364 8.823419 0.967010 0.000000 2.012203 2.645009 3.185000 2.604127 0.965508 2.082147 5.541615 4.841926 5.303765 4.132660 5.168595 4.233469 3.067293 3.644230 5.284925 3.365446 4.663685 4.232336 5.588413 6.277795 4.277985 5.132489 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4351,-.7789,-.3111;.3028,-.8475,1.0872;.6436,.5925,-.6824;1.619,-1.5129,-.6767;-.7161,-1.2612,-1.0284;-2.0084,-.4397,-.8452;4.0686,-.9065,1.2643;1.9693,1.5624,.2258;-1.631,3.0556,-.955;-4.3813,-1.5153,1.2487;3.8336,-.5124,.4081;3.0888,-1.04,.0266;-2.8015,.1997,-.7369;-2.3905,1.1107,-.5414;3.43,.5054,.5591;-3.3569,-.098,.0611;-1.5196,2.3883,-.2646;-.6378,2.0069,-.411;2.8241,1.692,.6778;3.2955,2.3717,.1746;-4.2123,-.564,1.2903;-5.087,-.152,1.2778;-.8881,-2.1948,-.8525; 1.3046485 0.4535407 0.3957746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015464102253 -784.015464102 1 7.814012883392e+02 -3.190288117804e+03 9.528274440877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT67.700S Wed Jun 28 21:29:14 2023 -24.66053 -24.65785 -24.64466 -19.20532 -19.18230 -19.17012 -19.15296 -19.14816 -19.13201 -6.86574 -1.20903 -1.16926 -1.15993 -1.10548 -1.08703 -1.05647 -1.03959 -1.03407 -1.01834 -0.60547 -0.59450 -0.58734 -0.58396 -0.57638 -0.56783 -0.55278 -0.55189 -0.53508 -0.51018 -0.50644 -0.45783 -0.44957 -0.43663 -0.43159 -0.42351 -0.41950 -0.41238 -0.40458 -0.39919 -0.39456 -0.38003 -0.37217 -0.36756 -0.35337 -0.34400 -0.33294 -0.00966 0.00947 0.01926 0.03127 0.05076 0.06162 0.08403 0.09353 0.10427 0.11635 0.12007 0.12112 0.13246 0.14057 0.14201 0.14378 0.15523 0.15946 0.16728 0.17168 0.17518 0.18198 0.18658 0.19466 0.19858 0.20978 0.21197 0.22024 0.22509 0.22803 0.23760 0.24635 0.25262 0.25935 0.26802 0.27269 0.28030 0.29177 0.29480 0.30489 0.31229 0.31529 0.32216 0.33177 0.33249 0.34575 0.35037 0.35775 0.37472 0.39206 0.39898 0.42626 0.44167 0.46371 0.47371 0.47982 0.48803 0.48983 0.49667 0.49982 0.51091 0.51760 0.53126 0.53329 0.54773 0.55832 0.57182 0.58782 0.61101 0.64114 0.65513 0.65983 0.68449 0.75045 0.88195 0.90653 0.92602 0.93374 0.94294 0.95108 0.97027 0.97779 0.99456 0.99822 1.01304 1.01702 1.01792 1.03527 1.05290 1.05900 1.08674 1.09847 1.10927 1.15703 1.16549 1.19640 1.20741 1.22399 1.24602 1.26424 1.28652 1.28748 1.29782 1.31324 1.33160 1.35301 1.36341 1.36968 1.38214 1.39766 1.40653 1.41652 1.42102 1.43260 1.43992 1.44668 1.45305 1.46262 1.47285 1.48888 1.53405 1.55552 1.57572 1.58562 1.59951 1.61329 1.63485 1.66627 1.68747 1.71338 1.73644 1.76736 1.78017 1.81992 1.86414 1.87290 1.90374 1.94764 1.96502 1.97805 1.98074 2.00386 2.02465 2.05636 2.06136 2.10171 2.14613 2.14993 2.18034 2.20698 2.24538 2.26256 2.28431 2.36646 2.39029 2.40561 2.46259 2.53414 2.56128 2.56804 2.62342 2.63711 2.64572 2.68022 2.70395 2.73561 2.75454 2.78096 2.79684 2.80943 3.09330 3.10850 3.11091 3.11534 3.13073 3.16369 3.19016 3.19172 3.21366 3.22828 3.25890 3.26114 3.28718 3.29222 3.31982 3.32630 3.45955 3.48876 3.51280 3.66687 3.66991 3.70305 3.76806 3.77996 3.79225 3.80338 3.81399 3.82794 3.82977 3.83694 3.85006 3.85984 3.87486 3.88094 3.88637 3.90238 3.91550 3.94825 3.95957 4.08431 4.19739 4.22521 4.35218 4.64044 4.65063 4.94245 4.95560 4.96508 5.03352 5.09651 5.10901 5.28155 5.30597 5.35853 5.37200 5.53480 5.57933 5.58426 5.60398 5.61295 5.70818 5.74025 5.80816 6.29291 6.31386 6.36932 6.41862 6.43133 6.54196 6.55005 6.59196 6.63966 14.53078 49.81970 49.83387 49.86200 49.87012 49.89140 49.93759 66.82376 66.83649 66.83885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996208 -0.431606 -0.489143 -0.459627 -0.786570 0.538968 0.374310 0.358516 0.342106 0.339855 -0.509018 0.383027 -0.723249 0.509270 0.567339 0.552157 -0.669248 0.348795 -0.622079 0.355320 -0.655035 0.346304 0.333402 1.00000 -0.7792 1.9526 0.6085 2.1886 23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928 49.2201 -10.4106 -38.8095 11.9455 4.9397 -11.2928 -84.1700 23.4846 2.6216 -3.8432 -20.6146 78.9081 9.5419 1.4666 -19.0749 -0.2233 -503.3748 -435.7464 -295.9083 173.4671 -81.7238 73.0326 -78.3785 21.0492 -24.3411 -250.6066 -347.1815 -135.6056 -109.3180 17.8617 -20.3698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0154641 RMSD=8.544e-09 Dipole=-0.0910783,0.6063797,0.6045202 Quadrupole=36.8121615,-5.2569709,-31.5551905,-7.4989197,4.8528348,3.0996404 PG=C01 [X(B1F3H13O6)] 0 0.11977375 -0.6281371474 -0.6490874381 0 -0.1714311489 -1.3233744988 0.5380732233 0 0.7585009004 0.6113701269 -0.3063208158 0 1.0678177837 -1.4134209205 -1.3965314286 0 -1.0410933135 -0.322693958 -1.4436484005 0 -2.0475834883 0.6559071356 -0.8051089953 0 3.3719389619 -2.6088136476 0.4467654658 0 2.2083140847 0.5590552557 0.884558368 0 -0.6530253106 3.4559422326 0.8033623236 0 -4.835723531 -0.5169824585 0.6170688007 0 3.3531283297 -1.7981955032 -0.0882294452 0 2.5302411561 -1.8171792165 -0.6369722295 0 -2.6252701352 1.3693008725 -0.3500429974 0 -1.9879550387 1.8945699144 0.2457479342 0 3.2521919879 -0.914869761 0.5683375931 0 -3.3232658034 0.907506052 0.2273857152 0 -0.8145246374 2.5400413933 1.066677476 0 -0.0729457311 2.0293473134 0.7008289511 0 3.0118025798 0.184241412 1.2917887123 0 3.7113017641 0.8411989321 1.1635873529 0 -4.4006403787 0.1900969351 1.1130032099 0 -5.1099329328 0.8009087537 1.3557389979 0 -1.4965620256 -1.1200260778 -1.7420031854 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 672.0530650398 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0208486424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406238 0.000000 1.435911 2.306732 0.000000 1.440184 2.299248 2.320348 0.000000 1.439526 2.384302 2.324764 2.374744 0.000000 2.523995 3.040007 2.850418 3.786506 1.542211 0.000000 3.962392 3.770433 4.215066 3.183659 5.317411 6.449559 0.000000 2.850175 3.053978 1.876936 3.224091 4.093492 4.580068 3.403098 0.000000 4.403014 4.810840 3.363836 5.613513 4.413360 3.517409 7.287576 4.072568 0.000000 5.115903 4.734145 5.781105 6.301586 4.322444 3.342452 8.471746 7.130770 5.771811 0.000000 3.483989 3.611126 3.547628 2.661268 4.829436 5.975301 0.971429 2.795272 6.667096 8.318428 0.000000 2.687810 2.987241 3.024276 1.696653 3.954572 5.205853 1.584180 2.839927 6.325627 7.584231 0.989253 0.000000 3.407998 3.749744 3.467892 4.741052 2.562896 1.024567 7.240636 5.054134 3.094215 3.062593 6.770733 6.067560 0.000000 3.406949 3.706802 3.081299 4.793499 2.943954 1.625466 7.003523 4.449759 2.128580 3.750100 6.501940 5.913575 1.018354 0.000000 3.372889 3.448041 3.051709 2.980059 4.778186 5.695728 1.702517 1.833612 5.866000 8.097843 1.105230 1.669775 6.372238 5.954507 0.000000 3.870520 3.873941 4.127149 5.225459 3.084487 1.660335 7.565606 5.581368 3.735835 2.113894 7.210733 6.514182 1.016797 1.660629 6.831833 0.000000 3.722112 3.952085 2.842412 5.023990 3.814226 2.928136 6.664944 3.618705 0.966587 5.071251 6.125638 5.751109 2.580025 1.570827 5.359378 3.108595 0.000000 2.986911 3.358114 1.927774 4.189620 3.326889 2.837848 5.783106 2.720232 1.543431 5.401376 5.197180 4.833432 2.838019 1.972948 4.443254 3.470916 0.971902 0.000000 3.576421 3.601940 2.795311 3.682210 4.915848 5.496984 2.940224 0.975662 4.936958 7.907631 2.439469 2.820940 5.989705 5.386743 1.337615 6.464453 4.499028 3.642708 0.000000 4.282968 4.489127 3.306431 4.315730 5.544149 6.088913 3.539998 1.554488 5.100392 8.671504 2.943083 3.421095 6.536215 5.868011 1.910205 7.096902 4.835138 3.993291 0.968157 0.000000 4.920225 4.528504 5.367373 6.226802 4.252761 3.071321 8.287989 6.623186 4.980586 0.967062 8.094269 7.424870 2.585143 3.078703 7.751352 1.568353 4.287728 4.720346 7.414601 8.138188 0.000000 5.780254 5.437826 6.102203 7.116379 5.065028 3.750770 9.186653 7.337387 5.217121 1.535468 8.970161 8.318506 3.066971 3.489258 8.572574 2.115827 4.643132 5.225821 8.145364 8.823419 0.967010 0.000000 2.012203 2.645009 3.185000 2.604127 0.965508 2.082147 5.541615 4.841926 5.303765 4.132660 5.168595 4.233469 3.067293 3.644230 5.284925 3.365446 4.663685 4.232336 5.588413 6.277795 4.277985 5.132489 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4351,-.7789,-.3111;.3028,-.8475,1.0872;.6436,.5925,-.6824;1.619,-1.5129,-.6767;-.7161,-1.2612,-1.0284;-2.0084,-.4397,-.8452;4.0686,-.9065,1.2643;1.9693,1.5624,.2258;-1.631,3.0556,-.955;-4.3813,-1.5153,1.2487;3.8336,-.5124,.4081;3.0888,-1.04,.0266;-2.8015,.1997,-.7369;-2.3905,1.1107,-.5414;3.43,.5054,.5591;-3.3569,-.098,.0611;-1.5196,2.3883,-.2646;-.6378,2.0069,-.411;2.8241,1.692,.6778;3.2955,2.3717,.1746;-4.2123,-.564,1.2903;-5.087,-.152,1.2778;-.8881,-2.1948,-.8525; 1.3046485 0.4535407 0.3957746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015464102254 -784.015464102 1 7.814012883392e+02 -3.190288117804e+03 9.528274440877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1174.600S Wed Jun 28 21:32:01 2023 -24.66053 -24.65785 -24.64466 -19.20532 -19.18230 -19.17012 -19.15296 -19.14816 -19.13201 -6.86574 -1.20903 -1.16926 -1.15993 -1.10548 -1.08703 -1.05647 -1.03959 -1.03407 -1.01834 -0.60547 -0.59450 -0.58734 -0.58396 -0.57638 -0.56783 -0.55278 -0.55189 -0.53508 -0.51018 -0.50644 -0.45783 -0.44957 -0.43663 -0.43159 -0.42351 -0.41950 -0.41238 -0.40458 -0.39919 -0.39456 -0.38003 -0.37217 -0.36756 -0.35337 -0.34400 -0.33294 -0.00966 0.00947 0.01926 0.03127 0.05076 0.06162 0.08403 0.09353 0.10427 0.11635 0.12007 0.12112 0.13246 0.14057 0.14201 0.14378 0.15523 0.15946 0.16728 0.17168 0.17518 0.18198 0.18658 0.19466 0.19858 0.20978 0.21197 0.22024 0.22509 0.22803 0.23760 0.24635 0.25262 0.25935 0.26802 0.27269 0.28030 0.29177 0.29480 0.30489 0.31229 0.31529 0.32216 0.33177 0.33249 0.34575 0.35037 0.35775 0.37472 0.39206 0.39898 0.42626 0.44167 0.46371 0.47371 0.47982 0.48803 0.48983 0.49667 0.49982 0.51091 0.51760 0.53126 0.53329 0.54773 0.55832 0.57182 0.58782 0.61101 0.64114 0.65513 0.65983 0.68449 0.75045 0.88195 0.90653 0.92602 0.93374 0.94294 0.95108 0.97027 0.97779 0.99456 0.99822 1.01304 1.01702 1.01792 1.03527 1.05290 1.05900 1.08674 1.09847 1.10927 1.15703 1.16549 1.19640 1.20741 1.22399 1.24602 1.26424 1.28652 1.28748 1.29782 1.31324 1.33160 1.35301 1.36341 1.36968 1.38214 1.39766 1.40653 1.41652 1.42102 1.43260 1.43992 1.44668 1.45305 1.46262 1.47285 1.48888 1.53405 1.55552 1.57572 1.58562 1.59951 1.61329 1.63485 1.66627 1.68747 1.71338 1.73644 1.76736 1.78017 1.81992 1.86414 1.87290 1.90374 1.94764 1.96502 1.97805 1.98074 2.00386 2.02465 2.05636 2.06136 2.10171 2.14613 2.14993 2.18034 2.20698 2.24538 2.26256 2.28431 2.36646 2.39029 2.40561 2.46259 2.53414 2.56128 2.56804 2.62342 2.63711 2.64572 2.68022 2.70395 2.73561 2.75454 2.78096 2.79684 2.80943 3.09330 3.10850 3.11091 3.11534 3.13073 3.16369 3.19016 3.19172 3.21366 3.22828 3.25890 3.26114 3.28718 3.29222 3.31982 3.32630 3.45955 3.48876 3.51280 3.66687 3.66991 3.70305 3.76806 3.77996 3.79225 3.80338 3.81399 3.82794 3.82977 3.83694 3.85006 3.85984 3.87486 3.88094 3.88637 3.90238 3.91550 3.94825 3.95957 4.08431 4.19739 4.22521 4.35218 4.64044 4.65063 4.94245 4.95560 4.96508 5.03352 5.09651 5.10901 5.28155 5.30597 5.35853 5.37200 5.53480 5.57933 5.58426 5.60398 5.61295 5.70818 5.74025 5.80816 6.29291 6.31386 6.36932 6.41862 6.43133 6.54196 6.55005 6.59196 6.63966 14.53078 49.81970 49.83387 49.86200 49.87012 49.89140 49.93759 66.82376 66.83649 66.83885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996208 -0.431606 -0.489143 -0.459627 -0.786570 0.538968 0.374310 0.358516 0.342106 0.339855 -0.509018 0.383027 -0.723249 0.509270 0.567339 0.552157 -0.669248 0.348795 -0.622079 0.355320 -0.655035 0.346304 0.333402 1.00000 -0.7792 1.9526 0.6085 2.1886 23.9051 -35.7256 -64.1245 11.9455 4.9397 -11.2928 49.2201 -10.4106 -38.8095 11.9455 4.9397 -11.2928 -84.1700 23.4846 2.6216 -3.8432 -20.6146 78.9081 9.5419 1.4666 -19.0749 -0.2233 -503.3748 -435.7464 -295.9083 173.4671 -81.7238 73.0326 -78.3785 21.0492 -24.3411 -250.6066 -347.1815 -135.6056 -109.3180 17.8617 -20.3698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0154641 RMSD=8.544e-09 Dipole=-0.0910783,0.6063797,0.6045202 Quadrupole=36.8121615,-5.2569709,-31.5551905,-7.4989197,4.8528348,3.0996404 PG=C01 [X(B1F3H13O6)] 0 0.11977375 -0.6281371474 -0.6490874381 0 -0.1714311489 -1.3233744988 0.5380732233 0 0.7585009004 0.6113701269 -0.3063208158 0 1.0678177837 -1.4134209205 -1.3965314286 0 -1.0410933135 -0.322693958 -1.4436484005 0 -2.0475834883 0.6559071356 -0.8051089953 0 3.3719389619 -2.6088136476 0.4467654658 0 2.2083140847 0.5590552557 0.884558368 0 -0.6530253106 3.4559422326 0.8033623236 0 -4.835723531 -0.5169824585 0.6170688007 0 3.3531283297 -1.7981955032 -0.0882294452 0 2.5302411561 -1.8171792165 -0.6369722295 0 -2.6252701352 1.3693008725 -0.3500429974 0 -1.9879550387 1.8945699144 0.2457479342 0 3.2521919879 -0.914869761 0.5683375931 0 -3.3232658034 0.907506052 0.2273857152 0 -0.8145246374 2.5400413933 1.066677476 0 -0.0729457311 2.0293473134 0.7008289511 0 3.0118025798 0.184241412 1.2917887123 0 3.7113017641 0.8411989321 1.1635873529 0 -4.4006403787 0.1900969351 1.1130032099 0 -5.1099329328 0.8009087537 1.3557389979 0 -1.4965620256 -1.1200260778 -1.7420031854 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1198,-.6281,-.6491;-.1714,-1.3234,.5381;.7585,.6114,-.3063;1.0678,-1.4134,-1.3965;-1.0411,-.3227,-1.4436;-2.0476,.6559,-.8051;3.3719,-2.6088,.4468;2.2083,.5591,.8846;-.653,3.4559,.8034;-4.8357,-.517,.6171;3.3531,-1.7982,-.0882;2.5302,-1.8172,-.637;-2.6253,1.3693,-.35;-1.988,1.8946,.2457;3.2522,-.9149,.5683;-3.3233,.9075,.2274;-.8145,2.54,1.0667;-.0729,2.0293,.7008;3.0118,.1842,1.2918;3.7113,.8412,1.1636;-4.4006,.1901,1.113;-5.1099,.8009,1.3557;-1.4966,-1.12,-1.742; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF110 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 672.0530650398 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0208486424 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406238 0.000000 1.435911 2.306732 0.000000 1.440184 2.299248 2.320348 0.000000 1.439526 2.384302 2.324764 2.374744 0.000000 2.523995 3.040007 2.850418 3.786506 1.542211 0.000000 3.962392 3.770433 4.215066 3.183659 5.317411 6.449559 0.000000 2.850175 3.053978 1.876936 3.224091 4.093492 4.580068 3.403098 0.000000 4.403014 4.810840 3.363836 5.613513 4.413360 3.517409 7.287576 4.072568 0.000000 5.115903 4.734145 5.781105 6.301586 4.322444 3.342452 8.471746 7.130770 5.771811 0.000000 3.483989 3.611126 3.547628 2.661268 4.829436 5.975301 0.971429 2.795272 6.667096 8.318428 0.000000 2.687810 2.987241 3.024276 1.696653 3.954572 5.205853 1.584180 2.839927 6.325627 7.584231 0.989253 0.000000 3.407998 3.749744 3.467892 4.741052 2.562896 1.024567 7.240636 5.054134 3.094215 3.062593 6.770733 6.067560 0.000000 3.406949 3.706802 3.081299 4.793499 2.943954 1.625466 7.003523 4.449759 2.128580 3.750100 6.501940 5.913575 1.018354 0.000000 3.372889 3.448041 3.051709 2.980059 4.778186 5.695728 1.702517 1.833612 5.866000 8.097843 1.105230 1.669775 6.372238 5.954507 0.000000 3.870520 3.873941 4.127149 5.225459 3.084487 1.660335 7.565606 5.581368 3.735835 2.113894 7.210733 6.514182 1.016797 1.660629 6.831833 0.000000 3.722112 3.952085 2.842412 5.023990 3.814226 2.928136 6.664944 3.618705 0.966587 5.071251 6.125638 5.751109 2.580025 1.570827 5.359378 3.108595 0.000000 2.986911 3.358114 1.927774 4.189620 3.326889 2.837848 5.783106 2.720232 1.543431 5.401376 5.197180 4.833432 2.838019 1.972948 4.443254 3.470916 0.971902 0.000000 3.576421 3.601940 2.795311 3.682210 4.915848 5.496984 2.940224 0.975662 4.936958 7.907631 2.439469 2.820940 5.989705 5.386743 1.337615 6.464453 4.499028 3.642708 0.000000 4.282968 4.489127 3.306431 4.315730 5.544149 6.088913 3.539998 1.554488 5.100392 8.671504 2.943083 3.421095 6.536215 5.868011 1.910205 7.096902 4.835138 3.993291 0.968157 0.000000 4.920225 4.528504 5.367373 6.226802 4.252761 3.071321 8.287989 6.623186 4.980586 0.967062 8.094269 7.424870 2.585143 3.078703 7.751352 1.568353 4.287728 4.720346 7.414601 8.138188 0.000000 5.780254 5.437826 6.102203 7.116379 5.065028 3.750770 9.186653 7.337387 5.217121 1.535468 8.970161 8.318506 3.066971 3.489258 8.572574 2.115827 4.643132 5.225821 8.145364 8.823419 0.967010 0.000000 2.012203 2.645009 3.185000 2.604127 0.965508 2.082147 5.541615 4.841926 5.303765 4.132660 5.168595 4.233469 3.067293 3.644230 5.284925 3.365446 4.663685 4.232336 5.588413 6.277795 4.277985 5.132489 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4351,-.7789,-.3111;.3028,-.8475,1.0872;.6436,.5925,-.6824;1.619,-1.5129,-.6767;-.7161,-1.2612,-1.0284;-2.0084,-.4397,-.8452;4.0686,-.9065,1.2643;1.9693,1.5624,.2258;-1.631,3.0556,-.955;-4.3813,-1.5153,1.2487;3.8336,-.5124,.4081;3.0888,-1.04,.0266;-2.8015,.1997,-.7369;-2.3905,1.1107,-.5414;3.43,.5054,.5591;-3.3569,-.098,.0611;-1.5196,2.3883,-.2646;-.6378,2.0069,-.411;2.8241,1.692,.6778;3.2955,2.3717,.1746;-4.2123,-.564,1.2903;-5.087,-.152,1.2778;-.8881,-2.1948,-.8525; 1.3046485 0.4535407 0.3957746 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.30D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020405939973 -784.053710486243 -0.033304546271 -784.053858858153 -0.000148371910 -784.054007684992 -0.000148826839 -784.054015077507 -0.000007392515 -784.054015862110 -0.000000784603 -784.054015880088 -0.000000017978 -784.054015887058 -0.000000006970 -784.054015887093 -0.000000000035 -784.054015887 9 7.812876853778e+02 -3.190469501644e+03 9.530838791039e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1261.100S Wed Jun 28 21:34:40 2023 -24.65874 -24.65609 -24.64259 -19.20472 -19.18175 -19.16986 -19.15264 -19.14791 -19.13030 -6.85570 -1.20540 -1.16650 -1.15681 -1.10426 -1.08597 -1.05527 -1.03852 -1.03285 -1.01575 -0.60371 -0.59274 -0.58593 -0.58197 -0.57517 -0.56625 -0.55138 -0.55066 -0.53207 -0.50726 -0.50348 -0.45738 -0.44903 -0.43587 -0.43036 -0.42249 -0.41918 -0.41229 -0.40421 -0.39833 -0.39441 -0.37925 -0.37109 -0.36770 -0.35361 -0.34420 -0.33241 -0.01046 0.00912 0.01837 0.03066 0.04943 0.05965 0.08244 0.09011 0.10259 0.11414 0.11722 0.11877 0.12681 0.13768 0.14038 0.14048 0.15133 0.15794 0.16506 0.16938 0.17105 0.17660 0.18298 0.19075 0.19405 0.20577 0.20864 0.21498 0.22049 0.22274 0.23063 0.24177 0.24242 0.25181 0.25432 0.26679 0.27311 0.27923 0.28911 0.29562 0.29852 0.29916 0.31258 0.31914 0.32289 0.33946 0.34062 0.34468 0.35263 0.37867 0.38374 0.39535 0.40345 0.41936 0.43091 0.44381 0.46139 0.47024 0.47311 0.47346 0.47946 0.48635 0.49284 0.49863 0.50978 0.51473 0.51982 0.53526 0.54049 0.55772 0.57698 0.59230 0.59978 0.61866 0.62109 0.62918 0.64043 0.64204 0.65674 0.67491 0.69538 0.69929 0.70908 0.71979 0.72144 0.73606 0.74604 0.77932 0.78738 0.80290 0.80577 0.81042 0.82034 0.82773 0.83639 0.84356 0.85159 0.86264 0.87304 0.89433 0.90156 0.91951 0.94184 0.94637 0.94987 0.96766 0.97874 0.98936 0.99614 1.00044 1.00598 1.01213 1.02036 1.02371 1.03277 1.04254 1.05942 1.06780 1.08734 1.10237 1.10846 1.11334 1.12758 1.13085 1.13276 1.15136 1.16033 1.17420 1.18620 1.19711 1.20390 1.21111 1.21564 1.22965 1.23300 1.25019 1.26126 1.27188 1.28350 1.28664 1.29444 1.30841 1.31321 1.32494 1.33453 1.34223 1.34970 1.36623 1.38631 1.40102 1.41083 1.41290 1.42720 1.42933 1.45113 1.46017 1.46417 1.47166 1.49046 1.49757 1.51128 1.53011 1.53922 1.54428 1.55739 1.56771 1.56979 1.59643 1.60291 1.61183 1.62900 1.64059 1.64612 1.66747 1.67921 1.68708 1.69461 1.72106 1.72723 1.74714 1.77944 1.79890 1.81502 1.82911 1.83794 1.86529 1.88572 1.92993 1.96371 1.98186 2.00008 2.01403 2.03606 2.07482 2.15703 2.18484 2.22063 2.23348 2.26002 2.27622 2.29096 2.29920 2.39638 2.42750 2.50338 2.53507 2.57303 2.65010 2.66916 2.70379 2.72118 2.72657 2.75187 2.75704 2.76745 2.77331 2.78625 2.83077 2.83960 2.87208 2.92198 2.96186 2.97765 3.00759 3.03563 3.11275 3.11748 3.13675 3.15053 3.18903 3.20125 3.20929 3.21979 3.24947 3.28558 3.30103 3.31010 3.32852 3.33115 3.33967 3.35458 3.38041 3.40532 3.41729 3.42093 3.43561 3.45492 3.46315 3.47472 3.47834 3.49403 3.51073 3.55648 3.57866 3.61170 3.66187 3.68814 3.70993 3.73953 3.77302 3.85813 3.87924 3.92581 3.96955 3.98476 4.00301 4.01243 4.04764 4.05728 4.08425 4.09435 4.10915 4.11677 4.15353 4.18741 4.22067 4.23391 4.25651 4.29442 4.30864 4.31105 4.37618 4.42735 4.43290 4.55012 4.59995 4.60554 4.64010 4.65184 4.66797 4.67543 4.68517 4.70447 4.72331 4.72820 4.74500 4.75965 4.77759 4.78564 4.81045 4.83971 4.84916 4.88693 4.88895 4.90028 4.91211 4.93015 4.95119 4.98426 5.01401 5.02493 5.05396 5.06089 5.06417 5.06891 5.08044 5.09991 5.11061 5.12165 5.13308 5.15888 5.16265 5.18400 5.21595 5.22439 5.24168 5.25274 5.26811 5.27487 5.28146 5.29470 5.31950 5.33927 5.36851 5.38803 5.39865 5.40327 5.41255 5.44325 5.47443 5.48093 5.52608 5.54282 5.57086 5.57362 5.58647 5.59549 5.59939 5.60548 5.63760 5.66865 5.70127 5.71553 5.71889 5.73045 5.74162 5.77561 5.79215 5.85776 5.88356 5.94762 5.96233 6.15550 6.39886 6.43289 6.47330 6.51089 6.55547 6.60099 6.64303 6.65216 6.65429 6.65827 6.66138 6.69205 6.71524 6.72195 6.75422 6.76666 6.77375 6.78331 6.84602 6.87110 6.89121 6.93246 6.94708 6.95882 6.97318 6.98756 7.00131 7.01240 7.02083 7.06278 7.07557 7.11138 7.14052 7.14739 7.20623 7.30551 7.35288 7.37444 7.42552 7.46893 7.65179 8.04159 8.06509 14.34084 14.35551 14.36221 14.37080 14.37718 14.38761 14.38853 14.39071 14.40149 14.41908 14.42258 14.42334 14.44256 14.45079 14.45605 14.47604 14.49224 14.54273 14.63996 14.64360 14.66533 14.67210 14.79317 14.86235 14.88494 14.95239 14.97591 15.02098 15.04965 15.05656 16.02090 19.33616 19.34303 19.35128 19.37004 19.39489 19.40435 19.41169 19.41622 19.46063 19.50359 19.54691 19.55771 19.57749 19.62166 19.65091 49.92724 49.95551 49.98904 50.03063 50.03762 50.16519 66.97740 67.05336 67.06446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.333076 -0.478396 -0.512159 -0.517175 -1.048979 0.665752 0.320018 0.411481 0.305075 0.311745 -0.582980 0.443387 -0.880822 0.608715 0.722927 0.638508 -0.744447 0.417637 -0.694110 0.310161 -0.644987 0.316033 0.299539 1.00000 -0.6929 2.0350 0.6688 2.2513 24.1436 -35.6360 -63.4196 11.5095 4.8872 -10.8031 49.1143 -10.6653 -38.4489 11.5095 4.8872 -10.8031 -78.4231 23.4932 2.7805 -3.8268 -18.9713 78.2405 9.2873 1.6519 -18.3447 0.0022 -504.9183 -435.8721 -293.6267 166.0730 -78.0818 71.0880 -75.8356 21.3806 -23.2918 -250.2102 -343.8073 -134.7869 -105.7770 17.8082 -20.1370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-094 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF110 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0540159 RMSD=6.618e-09 Dipole=-0.051785,0.6110297,0.6391467 Quadrupole=36.5326348,-5.4670543,-31.0655805,-7.7972335,4.7004202,3.1534347 PG=C01 [X(B1F3H13O6)] 0 0.11977375 -0.6281371474 -0.6490874381 0 -0.1714311489 -1.3233744988 0.5380732233 0 0.7585009004 0.6113701269 -0.3063208158 0 1.0678177837 -1.4134209205 -1.3965314286 0 -1.0410933135 -0.322693958 -1.4436484005 0 -2.0475834883 0.6559071356 -0.8051089953 0 3.3719389619 -2.6088136476 0.4467654658 0 2.2083140847 0.5590552557 0.884558368 0 -0.6530253106 3.4559422326 0.8033623236 0 -4.835723531 -0.5169824585 0.6170688007 0 3.3531283297 -1.7981955032 -0.0882294452 0 2.5302411561 -1.8171792165 -0.6369722295 0 -2.6252701352 1.3693008725 -0.3500429974 0 -1.9879550387 1.8945699144 0.2457479342 0 3.2521919879 -0.914869761 0.5683375931 0 -3.3232658034 0.907506052 0.2273857152 0 -0.8145246374 2.5400413933 1.066677476 0 -0.0729457311 2.0293473134 0.7008289511 0 3.0118025798 0.184241412 1.2917887123 0 3.7113017641 0.8411989321 1.1635873529 0 -4.4006403787 0.1900969351 1.1130032099 0 -5.1099329328 0.8009087537 1.3557389979 0 -1.4965620256 -1.1200260778 -1.7420031854