Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF5 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8978,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067547/Gau-9258.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067547/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CONF5/ #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 4H2O-BF3/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3885 1.3941 1.3835 1.5084 1.0181 1.0428 1.5435 1.4591 0.9634 0.9907 0.965 1.7036 0.9646 0.965 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 110.2744 110.6717 110.4033 110.716 106.9262 107.7516 114.6159 114.1075 109.7311 104.5578 106.5232 105.0144 106.7234 107.7934 104.3246 105.95 104.0067 99.1256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 4 16 1 4 16 1 -1 -1 -1 -2 -2 -2 178.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4365 173.1898 181.7109 179.7777 178.637 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -69.5886 58.1357 170.4347 -61.8411 51.3788 179.103 37.1207 -73.322 167.668 57.2253 -56.2906 55.1472 173.0464 -75.5158 94.8943 -11.8312 -154.3776 98.8969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 447.6962612469 16 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= 224 RedAO= T EigKep= 2.81D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 26 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00257 0.00380 0.00632 0.01128 0.01225 0.02223 0.02458 0.02864 0.03171 0.03531 0.03943 0.04781 0.05545 0.05895 0.07036 0.07810 0.09812 0.10147 0.11137 0.12174 0.12957 0.13637 0.15282 0.16143 0.16297 0.21133 0.25004 0.25261 0.30420 0.38196 0.40663 0.42354 0.46988 0.48166 0.49289 0.54065 0.54422 0.54480 0.54767 0.56135 0.68514 -2.50804464e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.64584 2.66603 2.63595 2.84761 1.91626 1.94200 2.97752 2.89002 1.82495 1.86552 1.82571 3.32524 1.82766 1.82755 1.83565 1.91613 1.93737 1.92506 1.93571 1.87141 1.87673 1.99465 2.00721 1.91375 1.78183 1.91993 1.84564 1.90377 1.90730 1.83240 1.94876 1.83319 1.68061 3.13464 3.07568 2.91964 3.16718 3.10252 3.07961 -1.24992 0.98645 2.94748 -1.09934 0.86490 3.10127 0.51045 -1.43939 2.80872 0.85888 -1.11987 0.87451 2.86949 -1.41931 1.91889 0.05040 -2.39550 2.01920 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00003 0.00010 -0.00015 -0.00000 0.00001 0.00000 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00005 0.00003 -0.00009 0.00001 0.00010 0.00005 -0.00000 0.00020 0.00001 0.00011 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00007 -0.00022 -0.00025 -0.00021 -0.00024 -0.00020 -0.00022 0.00038 0.00039 0.00032 0.00033 0.00002 0.00009 0.00009 0.00016 -0.00010 -0.00019 -0.00019 -0.00028 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00012 0.00008 -0.00000 -0.00002 -0.00000 0.00014 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00010 -0.00011 -0.00000 0.00007 0.00004 0.00003 0.00007 0.00001 0.00000 0.00032 0.00002 0.00010 0.00003 0.00000 -0.00008 0.00001 0.00003 -0.00003 -0.00011 -0.00031 -0.00011 -0.00031 -0.00011 -0.00031 -0.00008 -0.00015 -0.00034 -0.00042 -0.00022 -0.00016 0.00002 0.00008 0.00006 -0.00005 0.00012 0.00001 -0.00003 0.00006 0.00000 0.00001 -0.00004 0.00002 0.00022 -0.00008 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00016 -0.00015 0.00005 0.00010 -0.00005 0.00004 0.00017 0.00007 0.00000 0.00051 0.00004 0.00021 -0.00000 -0.00005 -0.00010 0.00000 0.00002 -0.00010 -0.00033 -0.00056 -0.00032 -0.00054 -0.00031 -0.00053 0.00031 0.00024 -0.00002 -0.00009 -0.00020 -0.00007 0.00012 0.00024 -0.00004 -0.00024 -0.00007 -0.00026 2.64580 2.66609 2.63595 2.84762 1.91621 1.94202 2.97774 2.88994 1.82495 1.86550 1.82571 3.32524 1.82766 1.82755 1.83564 1.91612 1.93739 1.92506 1.93571 1.87140 1.87673 1.99449 2.00706 1.91379 1.78192 1.91988 1.84568 1.90394 1.90737 1.83240 1.94928 1.83322 1.68083 3.13464 3.07563 2.91954 3.16718 3.10255 3.07951 -1.25025 0.98589 2.94716 -1.09988 0.86459 3.10073 0.51076 -1.43915 2.80870 0.85879 -1.12006 0.87444 2.86961 -1.41907 1.91885 0.05016 -2.39557 2.01893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001021 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.254046e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.4001 1.4108 1.3949 1.5069 1.014 1.0277 1.5756 1.5293 0.9657 0.9872 0.9661 1.7596 0.9672 0.9671 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 109.7861 111.0031 110.2977 110.908 107.224 107.5287 114.2852 115.0046 109.6495 102.0912 110.004 105.7472 109.0778 109.2803 104.989 111.6558 105.0339 96.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 5 9 5 5 6 7 10 6 7 11 9 15 11 9 4 16 1 4 16 -1 -1 -1 -2 -2 179.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2237 167.2831 181.4662 177.7615 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 -71.6149 56.5195 168.8782 -62.9875 49.5551 177.6894 29.2465 -82.4707 160.9277 49.2104 -64.1637 50.1058 164.4098 -81.3207 109.944 2.8878 -137.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0140462452 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4807,-.921,-.1164;.2348,-.8188,-1.4792;-.5443,-1.6308,.5074;1.7044,-1.5234,.1152;.5149,.448,.5159;1.3193,1.0153,.2557;-.361,.9989,.3867;-3.6137,-.3888,1.3843;-1.6334,1.6923,.2153;-2.3179,.9811,.2995;2.5711,1.8431,-.105;3.3366,1.3116,.1442;-1.6729,1.9691,-.7083;2.6213,1.8977,-1.0671;-3.3375,-.3741,.4615;-2.6746,-1.0718,.4052; 0.000000 1.388503 0.000000 1.394114 2.283205 0.000000 1.383479 2.279958 2.285189 0.000000 1.508385 2.379808 2.333073 2.337037 0.000000 2.142702 2.747689 3.246243 2.571576 1.018127 0.000000 2.155819 2.672137 2.638774 3.271296 1.042788 1.685485 0.000000 4.393086 4.816147 3.425259 5.583896 4.301114 5.251612 3.674321 0.000000 3.377659 3.559040 3.509133 4.635863 2.500750 3.029547 1.459142 3.101454 0.000000 3.409244 3.594387 3.163941 4.741842 2.890621 3.637593 1.958882 2.175395 0.990673 0.000000 3.465589 3.798963 4.706221 3.483186 2.561211 1.543500 3.090624 6.741747 4.219394 4.980878 0.000000 3.634374 4.098122 4.883721 3.271350 2.974214 2.042010 3.718748 7.261939 4.985063 5.666274 0.964640 0.000000 3.652488 3.464902 3.963660 4.927606 2.932360 3.285104 1.965016 3.702094 0.965017 1.551782 4.288507 5.123842 0.000000 3.664923 3.639322 4.995095 3.733982 3.007476 2.055236 3.437472 7.079091 4.448565 5.206172 0.965017 1.523950 4.309768 0.000000 3.900178 4.089647 3.063189 5.182791 3.939497 4.863972 3.278702 0.963360 2.689686 1.703611 6.336272 6.890975 3.103211 6.557866 0.000000 3.201630 3.475551 2.204762 4.411748 3.534790 4.508794 3.104903 1.518876 2.959745 2.086287 6.022792 6.471689 3.389718 6.247610 0.964033 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4261,-.9199,.0404;-.3614,-.8561,1.4259;.7501,-1.464,-.4736;-1.5242,-1.6579,-.3638;-.5617,.4641,-.5439;-1.4584,.9129,-.3677;.2132,1.1128,-.2868;3.7149,.1937,-.9143;1.3546,1.9502,.067;2.1309,1.3351,.0452;-2.8415,1.5588,-.1392;-3.4958,.9491,-.5007;1.2463,2.1831,.9972;-3.0139,1.5585,.8103;3.3301,.1276,-.0336;2.7616,-.6493,-.0851; 1.7775394 1.0003078 0.7404376 -24.64713 -24.64578 -24.64439 -19.15799 -19.15236 -19.14073 -19.13933 -6.86146 -1.20824 -1.16271 -1.16080 -1.06251 -1.04061 -1.03331 -1.01873 -0.58865 -0.58142 -0.55177 -0.54654 -0.54250 -0.53249 -0.50992 -0.50105 -0.44286 -0.42961 -0.42347 -0.41811 -0.41231 -0.40385 -0.39468 -0.38677 -0.37251 -0.36676 -0.34536 -0.33819 -0.33516 -0.00523 0.01478 0.02895 0.03709 0.07263 0.08468 0.10895 0.11865 0.12644 0.13428 0.13919 0.14902 0.16050 0.16209 0.17338 0.17821 0.18786 0.20410 0.21289 0.22013 0.22367 0.23564 0.24225 0.25720 0.26368 0.26801 0.27311 0.27872 0.28386 0.29410 0.30261 0.30990 0.31581 0.33148 0.34304 0.34662 0.35473 0.38411 0.38462 0.40404 0.42969 0.45525 0.47818 0.48815 0.50437 0.51114 0.51699 0.53336 0.55416 0.56374 0.56644 0.58887 0.63956 0.65923 0.66764 0.73960 0.91787 0.92468 0.94321 0.95375 0.95963 0.98862 0.99745 1.01188 1.01342 1.02155 1.05429 1.08737 1.10062 1.14479 1.22016 1.22763 1.26844 1.27734 1.28589 1.30229 1.32536 1.34137 1.34635 1.36564 1.36883 1.38330 1.39109 1.39740 1.40397 1.43275 1.44901 1.45874 1.49410 1.50639 1.51396 1.55501 1.57738 1.59606 1.61750 1.63956 1.67633 1.71442 1.73900 1.79834 1.88119 1.95984 1.97410 1.98590 1.99068 2.00529 2.03936 2.05508 2.05621 2.12298 2.26282 2.30582 2.30909 2.34168 2.36477 2.39984 2.56613 2.61559 2.64141 2.67816 2.70694 2.76902 2.85102 2.86153 3.08077 3.08887 3.11064 3.14080 3.16040 3.19541 3.20805 3.26034 3.29579 3.30317 3.32930 3.44794 3.57071 3.64337 3.69532 3.77282 3.78764 3.79965 3.80096 3.80631 3.82819 3.83545 3.86716 3.88147 3.88619 3.91096 3.92178 3.96886 3.97723 4.09814 4.26479 4.27928 4.39218 4.64263 4.65479 4.96710 4.98437 4.99813 5.07697 5.34424 5.36374 5.38929 5.55032 5.58315 5.59920 5.65072 5.80713 6.28595 6.30054 6.32356 6.36484 6.39565 6.42614 6.44083 6.57622 6.60702 14.55923 49.86383 49.86497 49.90723 49.95226 66.82280 66.83257 66.83765 1-A. -1.1749 5.2841 0.4069 5.4284 -28.3517 -55.8146 -47.4943 -5.9671 -7.7329 6.3007 15.5352 -11.9277 -3.6074 -5.9671 -7.7329 6.3007 -49.3694 -2.0692 -1.5486 8.5215 12.0558 -18.7693 3.0677 10.0484 17.7785 -3.1944 -758.1911 -556.8918 -138.9765 -46.7927 -126.5803 -0.3731 31.0115 -9.7604 15.4937 -278.3871 -148.4520 -97.8103 19.5343 -5.3551 -2.8538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; 0.000000 1.400116 0.000000 1.410801 2.299563 0.000000 1.394884 2.303477 2.310980 0.000000 1.506892 2.386385 2.349487 2.341487 0.000000 2.134456 2.760340 3.255456 2.554027 1.014039 0.000000 2.153125 2.670703 2.666125 3.269302 1.027661 1.668891 0.000000 4.321388 4.632581 3.324865 5.546629 4.364731 5.325268 3.783284 0.000000 3.450089 3.628747 3.592510 4.711814 2.555214 3.084639 1.529334 3.231391 0.000000 3.419271 3.557614 3.212855 4.769194 2.903797 3.644059 1.986428 2.298511 0.987191 0.000000 3.493260 3.848255 4.749863 3.488381 2.589489 1.575635 3.098196 6.854345 4.283499 5.001400 0.000000 3.745270 4.256630 4.990077 3.370914 3.039857 2.100998 3.749151 7.399477 5.063715 5.718408 0.967158 0.000000 3.839642 3.678630 4.168134 5.105262 3.043921 3.379095 2.069574 3.821203 0.966124 1.557441 4.361781 5.233685 0.000000 3.692716 3.699058 5.047440 3.703451 3.055065 2.103376 3.491953 7.187050 4.585024 5.271276 0.967099 1.534437 4.478726 0.000000 3.671806 3.785230 2.851934 4.976894 3.809021 4.736336 3.213282 0.965721 2.730068 1.759641 6.240670 6.824230 3.190452 6.476562 0.000000 2.887560 3.175561 1.910495 4.116993 3.262777 4.237914 2.908258 1.537160 2.922518 2.101091 5.786160 6.267840 3.471194 6.044354 0.971382 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3575,-.9227,.029;-.2248,-.8553,1.4212;.8307,-1.4274,-.5401;-1.4539,-1.706,-.3314;-.576,.4544,-.5424;-1.4896,.8478,-.3449;.153,1.1411,-.312;3.7721,.1133,-.7113;1.3135,2.0953,-.0263;2.0794,1.4758,.0382;-2.9206,1.4485,-.0733;-3.5828,.901,-.5173;1.2143,2.4822,.8534;-3.125,1.3734,.869;3.1704,.0952,.0439;2.5007,-.5706,-.1834; 1.7421427 1.0299262 0.7496868 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 -4.62227552e-01 2.07891609e+00 1.60095096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 -0.001057883 0.006503948 0.005048754 -0.002193570 0.001390210 -0.009730427 -0.008545764 -0.004483720 0.003418164 0.010360857 -0.003773899 0.001674748 0.000243972 0.001489130 0.000194573 -0.002408704 -0.002510115 0.000520296 0.003160269 -0.002345799 0.000349494 -0.002117975 0.000191710 0.002891394 -0.001884004 0.002041092 0.000062444 -0.000371814 0.000193625 0.000039282 0.000347544 0.001638281 -0.000100131 0.002597774 -0.001148223 0.001694680 -0.000287005 0.001583901 -0.001440295 -0.000433960 0.001051591 -0.002472016 -0.001724785 0.001614540 -0.001166672 0.004315048 -0.003436274 -0.000984288 0.010360857 0.003274877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.624044088379 -630.624044461900 -0.000000373521 -630.624044460786 0.000000001115 -630.624044467187 -0.000000006401 -630.624044467224 -0.000000000037 -630.624044467 5 6.286090812715e+02 -2.392623361334e+03 6.860103675197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10012.300S Fri Apr 21 10:02:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.942966 -0.403462 -0.443551 -0.422225 -0.933570 0.593229 0.596795 0.318528 -0.749630 0.448089 -0.632949 0.330616 0.325665 0.330010 -0.630181 0.329671 -0.00000 -24.65492 -24.64967 -24.64716 -19.16948 -19.15167 -19.13834 -19.13524 -6.87145 -1.20875 -1.16632 -1.16185 -1.06923 -1.03723 -1.02949 -1.01614 -0.59513 -0.58862 -0.55102 -0.54864 -0.54061 -0.53282 -0.50990 -0.50262 -0.44065 -0.43104 -0.42471 -0.41768 -0.41272 -0.40352 -0.39968 -0.38787 -0.37658 -0.37004 -0.34716 -0.33838 -0.33217 -0.00501 0.01604 0.02868 0.03734 0.07203 0.08598 0.10696 0.11962 0.12547 0.13443 0.13916 0.15359 0.16029 0.16475 0.17117 0.17938 0.18701 0.20151 0.20940 0.22101 0.22480 0.23115 0.24562 0.25222 0.25609 0.26372 0.26971 0.27592 0.28159 0.29136 0.29514 0.31373 0.31502 0.32714 0.33790 0.34465 0.35082 0.36750 0.37421 0.40894 0.42744 0.45859 0.47769 0.49149 0.49981 0.51128 0.51527 0.52274 0.54373 0.55587 0.56885 0.58973 0.63736 0.65884 0.66854 0.73912 0.92237 0.92340 0.93945 0.95909 0.96734 0.98928 0.99295 1.01065 1.01404 1.02529 1.07657 1.08263 1.08578 1.14331 1.22462 1.23516 1.25065 1.27243 1.29243 1.30892 1.32251 1.32727 1.34290 1.35635 1.36816 1.37564 1.38493 1.38910 1.39508 1.42590 1.43943 1.45119 1.48293 1.49165 1.50613 1.53468 1.56068 1.58166 1.60748 1.62190 1.67598 1.73023 1.74785 1.79596 1.87269 1.93809 1.96416 1.96946 2.00720 2.01736 2.03001 2.06037 2.06111 2.19952 2.25732 2.28113 2.29934 2.32597 2.38553 2.38891 2.56561 2.59552 2.61305 2.65050 2.69073 2.73280 2.82454 2.84583 3.08040 3.08911 3.10854 3.13566 3.16255 3.17905 3.19790 3.24993 3.29405 3.29972 3.32353 3.44206 3.59539 3.65745 3.70029 3.76424 3.77111 3.79155 3.79890 3.80800 3.82909 3.83229 3.85989 3.87237 3.88540 3.90087 3.91071 3.95749 3.96798 4.08131 4.24028 4.25556 4.37361 4.63428 4.64583 4.96579 4.98608 4.99100 5.06095 5.33874 5.36653 5.38934 5.50918 5.58212 5.61537 5.64392 5.75220 6.28420 6.29443 6.33049 6.36028 6.39035 6.43479 6.44605 6.56804 6.62836 14.52734 49.85805 49.86254 49.89714 49.93954 66.81645 66.82699 66.83778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.927254 -0.401833 -0.428208 -0.410758 -0.891853 0.587623 0.584705 0.325730 -0.738163 0.429119 -0.639836 0.332154 0.327051 0.330790 -0.667267 0.333492 -0.00000 -7.76799295e-01 2.17722060e+00 5.96829733e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9744 5.5339 0.1517 5.8776 -25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337 17.3048 -11.8154 -5.4893 -4.1281 -7.2877 6.7337 -44.0781 3.2871 -1.4053 10.1957 13.8562 -18.1649 -3.1120 8.9792 19.0985 0.4649 -615.0100 -553.4345 -140.2751 -34.7312 -116.3309 8.1223 38.4647 -8.8725 14.7415 -280.1875 -150.8323 -101.3714 21.8339 3.3301 -5.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240445 9.398E-9 1.689E-5 10.0969309,-7.1300724,-2.9668585,5.5826217,-6.2102625,-6.5564624 C01 [X(B1F3H8O4)] 0.4209998 2.2725014 -0.0759295 0.000000325 0.000028957 -0.000000124 0.000010637 0.000009292 -0.000007121 0.000020488 -0.000008707 -0.000004929 0.000030272 0.000015029 -0.000012400 0.000005470 -0.000006506 0.000010172 -0.000015641 0.000003023 -0.000003502 -0.000002340 -0.000005948 -0.000000326 0.000005307 -0.000046098 0.000000004 -0.000021713 -0.000028835 -0.000001222 -0.000003694 -0.000001173 0.000003106 -0.000005171 0.000036145 0.000002214 -0.000008115 0.000033811 0.000001016 -0.000021519 -0.000008011 0.000010851 -0.000018280 0.000033168 -0.000000931 0.000021860 -0.000030608 0.000011946 0.000002114 -0.000023538 -0.000008754 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF5 water EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; Optimization 4H2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.4001 1.4108 1.3949 1.5069 1.014 1.0277 1.5756 1.5293 0.9657 0.9872 0.9661 1.7596 0.9672 0.9671 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 10 16 16 109.7861 111.0031 110.2977 110.908 107.224 107.5287 114.2852 115.0046 109.6495 102.0912 110.004 105.7472 109.0778 109.2803 104.989 111.6558 105.0339 96.2921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 5 9 5 5 9 6 7 10 6 7 10 11 9 15 11 9 15 4 16 1 4 16 1 -1 -1 -1 -2 -2 -2 179.6017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2237 167.2831 181.4662 177.7615 176.4486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -71.6149 56.5195 168.8782 -62.9875 49.5551 177.6894 29.2465 -82.4707 160.9277 49.2104 -64.1637 50.1058 164.4098 -81.3207 109.944 2.8878 -137.2523 115.6915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00166 0.00263 0.00474 0.00713 0.00984 0.01046 0.01196 0.01345 0.01631 0.01881 0.02280 0.02355 0.02768 0.02833 0.02999 0.03519 0.03643 0.04459 0.06658 0.07375 0.07720 0.08399 0.08485 0.09303 0.10151 0.13864 0.17903 0.19082 0.27677 0.28949 0.32773 0.34389 0.38093 0.39824 0.45001 0.49515 0.51965 0.52211 0.52356 0.52595 0.75099 Angle between quadratic step and forces= 73.55 degrees. 1 2 3 0.00135223 0.00000124 0.00000000 0.00000056 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.64584 2.66603 2.63595 2.84761 1.91626 1.94200 2.97752 2.89002 1.82495 1.86552 1.82571 3.32524 1.82766 1.82755 1.83565 1.91613 1.93737 1.92506 1.93571 1.87141 1.87673 1.99465 2.00721 1.91375 1.78183 1.91993 1.84564 1.90377 1.90730 1.83240 1.94876 1.83319 1.68061 3.13464 3.07568 2.91964 3.16718 3.10252 3.07961 -1.24992 0.98645 2.94748 -1.09934 0.86490 3.10127 0.51045 -1.43939 2.80872 0.85888 -1.11987 0.87451 2.86949 -1.41931 1.91889 0.05040 -2.39550 2.01920 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00005 -0.00003 -0.00009 -0.00001 0.00055 0.00010 -0.00000 -0.00007 -0.00000 0.00044 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00023 -0.00022 -0.00004 0.00017 0.00039 0.00006 -0.00024 -0.00022 -0.00001 0.00152 0.00005 0.00058 -0.00017 -0.00013 -0.00056 0.00005 0.00001 -0.00000 -0.00093 -0.00141 -0.00094 -0.00142 -0.00099 -0.00146 0.00223 0.00197 0.00172 0.00146 0.00053 0.00023 0.00104 0.00075 -0.00088 -0.00138 -0.00052 -0.00101 -0.00000 -0.00002 0.00005 -0.00003 -0.00009 -0.00001 0.00055 0.00010 -0.00000 -0.00007 -0.00000 0.00044 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00023 -0.00022 -0.00004 0.00017 0.00039 0.00006 -0.00024 -0.00022 -0.00001 0.00152 0.00005 0.00058 -0.00017 -0.00013 -0.00056 0.00005 0.00001 -0.00000 -0.00093 -0.00141 -0.00094 -0.00142 -0.00099 -0.00146 0.00223 0.00197 0.00172 0.00146 0.00053 0.00023 0.00104 0.00075 -0.00088 -0.00138 -0.00052 -0.00101 2.64584 2.66601 2.63599 2.84759 1.91617 1.94199 2.97807 2.89012 1.82494 1.86545 1.82571 3.32568 1.82767 1.82756 1.83561 1.91614 1.93735 1.92504 1.93576 1.87143 1.87669 1.99443 2.00699 1.91371 1.78200 1.92032 1.84570 1.90352 1.90708 1.83240 1.95028 1.83324 1.68119 3.13447 3.07555 2.91908 3.16723 3.10253 3.07960 -1.25085 0.98505 2.94654 -1.10076 0.86391 3.09980 0.51268 -1.43742 2.81044 0.86034 -1.11934 0.87475 2.87053 -1.41857 1.91800 0.04903 -2.39603 2.01818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.004004 0.001352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820447e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.3845180958 16 16 16 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) -0.0140705559 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400116 0.000000 1.410801 2.299563 0.000000 1.394884 2.303477 2.310980 0.000000 1.506892 2.386385 2.349487 2.341487 0.000000 2.134456 2.760340 3.255456 2.554027 1.014039 0.000000 2.153125 2.670703 2.666125 3.269302 1.027661 1.668891 0.000000 4.321388 4.632581 3.324865 5.546629 4.364731 5.325268 3.783284 0.000000 3.450089 3.628747 3.592510 4.711814 2.555214 3.084639 1.529334 3.231391 0.000000 3.419271 3.557614 3.212855 4.769194 2.903797 3.644059 1.986428 2.298511 0.987191 0.000000 3.493260 3.848255 4.749863 3.488381 2.589489 1.575635 3.098196 6.854345 4.283499 5.001400 0.000000 3.745270 4.256630 4.990077 3.370914 3.039857 2.100998 3.749151 7.399477 5.063715 5.718408 0.967158 0.000000 3.839642 3.678630 4.168134 5.105262 3.043921 3.379095 2.069574 3.821203 0.966124 1.557441 4.361781 5.233685 0.000000 3.692716 3.699058 5.047440 3.703451 3.055065 2.103376 3.491953 7.187050 4.585024 5.271276 0.967099 1.534437 4.478726 0.000000 3.671806 3.785230 2.851934 4.976894 3.809021 4.736336 3.213282 0.965721 2.730068 1.759641 6.240670 6.824230 3.190452 6.476562 0.000000 2.887560 3.175561 1.910495 4.116993 3.262777 4.237914 2.908258 1.537160 2.922518 2.101091 5.786160 6.267840 3.471194 6.044354 0.971382 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3575,-.9227,.029;-.2248,-.8553,1.4212;.8307,-1.4274,-.5401;-1.4539,-1.706,-.3314;-.576,.4544,-.5424;-1.4896,.8478,-.3449;.153,1.1411,-.312;3.7721,.1133,-.7113;1.3135,2.0953,-.0263;2.0794,1.4758,.0382;-2.9206,1.4485,-.0733;-3.5828,.901,-.5173;1.2143,2.4822,.8534;-3.125,1.3734,.869;3.1704,.0952,.0439;2.5007,-.5706,-.1834; 1.7421427 1.0299262 0.7496868 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= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.624044467234 -630.624044467 1 6.286090715687e+02 -2.392623362476e+03 6.860103783644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.29D+01 9.21D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 1.62D+00 1.78D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.56D-02 1.66D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 5.85D-05 8.95D-04. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.10D-07 4.10D-05. 35 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.43D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.52D-13 5.33D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.96D-09 XBig12= 1.93D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.175 0.069 58.022 -0.321 1.578 54.212 60.338 0.676 54.388 -0.501 2.257 53.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3659.900S Fri Apr 21 10:17:38 2023 -24.65492 -24.64967 -24.64715 -19.16948 -19.15167 -19.13834 -19.13524 -6.87145 -1.20875 -1.16632 -1.16185 -1.06923 -1.03723 -1.02949 -1.01614 -0.59513 -0.58862 -0.55102 -0.54864 -0.54061 -0.53282 -0.50990 -0.50262 -0.44065 -0.43104 -0.42471 -0.41768 -0.41272 -0.40352 -0.39968 -0.38787 -0.37658 -0.37004 -0.34716 -0.33838 -0.33217 -0.00501 0.01604 0.02868 0.03734 0.07203 0.08598 0.10696 0.11962 0.12547 0.13443 0.13916 0.15359 0.16029 0.16475 0.17117 0.17938 0.18701 0.20151 0.20940 0.22101 0.22480 0.23115 0.24562 0.25222 0.25609 0.26372 0.26971 0.27592 0.28159 0.29136 0.29514 0.31373 0.31502 0.32714 0.33790 0.34465 0.35082 0.36750 0.37421 0.40894 0.42744 0.45859 0.47769 0.49149 0.49981 0.51128 0.51527 0.52274 0.54373 0.55587 0.56885 0.58973 0.63736 0.65884 0.66854 0.73912 0.92237 0.92340 0.93945 0.95909 0.96734 0.98928 0.99295 1.01065 1.01404 1.02529 1.07657 1.08263 1.08578 1.14331 1.22462 1.23516 1.25065 1.27243 1.29243 1.30892 1.32251 1.32727 1.34290 1.35635 1.36816 1.37564 1.38493 1.38910 1.39508 1.42590 1.43943 1.45119 1.48293 1.49165 1.50613 1.53468 1.56068 1.58166 1.60748 1.62190 1.67598 1.73023 1.74785 1.79596 1.87269 1.93809 1.96416 1.96946 2.00720 2.01736 2.03001 2.06037 2.06111 2.19952 2.25732 2.28113 2.29934 2.32597 2.38553 2.38891 2.56561 2.59552 2.61305 2.65050 2.69073 2.73280 2.82454 2.84583 3.08040 3.08911 3.10854 3.13566 3.16255 3.17905 3.19790 3.24993 3.29405 3.29972 3.32353 3.44206 3.59539 3.65745 3.70029 3.76424 3.77111 3.79155 3.79890 3.80800 3.82909 3.83229 3.85989 3.87237 3.88540 3.90087 3.91071 3.95749 3.96798 4.08131 4.24028 4.25556 4.37361 4.63428 4.64583 4.96579 4.98608 4.99100 5.06095 5.33874 5.36654 5.38934 5.50918 5.58212 5.61537 5.64392 5.75220 6.28420 6.29443 6.33049 6.36028 6.39035 6.43479 6.44605 6.56804 6.62836 14.52734 49.85806 49.86254 49.89714 49.93954 66.81645 66.82699 66.83778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.927253 -0.401832 -0.428209 -0.410758 -0.891853 0.587623 0.584705 0.325731 -0.738164 0.429119 -0.639835 0.332153 0.327051 0.330790 -0.667268 0.333493 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.927253 -0.401832 -0.428209 -0.410758 0.280475 0.018007 0.023108 -0.008044 -0.00000 -7.76799947e-01 2.17722092e+00 5.96839491e-02 6.41750182e+01 6.85272704e-02 5.80215375e+01 -3.21080594e-01 1.57776801e+00 5.42121355e+01 -16.5964 0.0007 0.0009 0.0009 2.7929 16.5950 20.7404 38.2056 56.7436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8846 37.5666 56.6878 77.6964 89.5378 146.4133 206.2485 221.8171 231.4498 246.8522 267.4828 305.7426 335.4847 347.8314 373.3471 392.5121 405.7194 472.0578 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0.137941e+01 0.139694 0.321658 12 0.129648e+01 0.112767 0.259657 13 0.124705e+01 0.095884 0.220782 14 0.122948e+01 0.089722 0.206593 15 0.119764e+01 0.078327 0.180354 16 0.117709e+01 0.070810 0.163046 17 0.116436e+01 0.066087 0.152171 18 0.111419e+01 0.046960 0.108130 19 0.110065e+01 0.041650 0.095902 20 0.109629e+01 0.039927 0.091936 21 0.109505e+01 0.039432 0.090796 22 0.108061e+01 0.033671 0.077530 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.748313e+06 5.874083 13.525576 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9744 5.5339 0.1517 5.8776 -25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337 17.3048 -11.8154 -5.4893 -4.1281 -7.2877 6.7337 -44.0779 3.2872 -1.4053 10.1957 13.8562 -18.1649 -3.1119 8.9792 19.0985 0.4649 -615.0101 -553.4345 -140.2751 -34.7312 -116.3310 8.1224 38.4648 -8.8725 14.7415 -280.1874 -150.8323 -101.3714 21.8339 3.3301 -5.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.6240445 7.682E-9 1.687E-5 0.1105083 0.1242403 -630.4998042 -630.49886 -630.5548192 10.0969244,-7.130067,-2.9668574,5.5826219,-6.2102625,-6.5564619 C01 [X(B1F3H8O4)] 0.4210003 2.2725018 -0.0759305 2.295742 -0.0062513 0.0153293 0.0385709 2.4052186 0.0053806 -0.0279027 0.0783479 2.2930244 -0.6230047 -0.0055011 -0.1487979 -0.0011885 -0.6281632 0.0035055 -0.1333311 -0.0414351 -1.2557163 -1.1217558 -0.2202045 0.2484055 -0.2357219 -0.791042 0.1669353 0.2521283 0.1532463 -0.7345117 -1.1437984 0.3019267 -0.0910185 0.2785562 -0.7692523 0.0465834 -0.0804041 0.0298602 -0.5940856 -1.5579113 0.012622 0.0655554 0.0272317 -1.4979561 -0.1162682 0.0522594 -0.1144489 -0.7773899 1.2100325 0.5301416 -0.2115454 0.5227565 0.645162 -0.1364835 -0.2278472 -0.1516191 0.4785765 1.3465097 -0.6075683 0.0635481 -0.61075 0.6865135 -0.0367755 0.096309 -0.0527828 0.4197625 0.4150419 0.0227526 -0.0022444 -0.0024746 0.3945516 0.0638024 0.0299493 0.0371793 0.3218366 -1.2540302 0.0728091 0.0856737 0.1045152 -1.1444268 0.0490527 0.045237 0.0405156 -0.6280588 0.6122442 0.3103372 -0.0759714 0.3220127 0.8701939 -0.0502305 -0.0976555 -0.0672252 0.365932 -0.9775389 -0.2748486 0.0294705 -0.2782797 -0.8704473 0.0813041 0.0468521 0.0915955 -0.6983639 0.3597873 0.0401736 0.0182955 0.0424459 0.4147648 0.0062403 0.0564654 -0.0042481 0.3988209 0.3771358 -0.0079143 -0.0525671 -0.0293988 0.428597 -0.0135276 -0.0223165 0.0242995 0.3304994 0.363844 0.0188404 0.0522748 0.0299539 0.4353002 -0.034537 0.0152033 -0.0178221 0.3728405 -0.9697528 -0.1385028 0.0148072 -0.1482523 -0.9946083 -0.0865355 0.0083078 -0.0699392 -0.6460276 0.6674548 -0.0488122 -0.0112153 -0.0599771 0.4155943 0.0515535 -0.0132546 0.0644764 0.352861 63.8896867|0.6931354|58.199069|-1.234098|-1.642518|54.3199355 0.000000516 0.000028919 -0.000000497 0.000010669 0.000009291 -0.000006905 0.000020364 -0.000008785 -0.000004838 0.000030178 0.000015068 -0.000012392 0.000005385 -0.000006508 0.000010260 -0.000015533 0.000003110 -0.000003525 -0.000002379 -0.000005924 -0.000000335 0.000005236 -0.000046084 0.000000129 -0.000021638 -0.000028755 -0.000001179 -0.000003785 -0.000001295 0.000003121 -0.000005060 0.000035988 0.000002068 -0.000008250 0.000033911 0.000000933 -0.000021502 -0.000008002 0.000010807 -0.000018275 0.000033194 -0.000000704 0.000021821 -0.000030537 0.000011798 0.000002251 -0.000023592 -0.000008741 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 4H2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.3845180958 16 16 16 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) -0.0140705559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400116 0.000000 1.410801 2.299563 0.000000 1.394884 2.303477 2.310980 0.000000 1.506892 2.386385 2.349487 2.341487 0.000000 2.134456 2.760340 3.255456 2.554027 1.014039 0.000000 2.153125 2.670703 2.666125 3.269302 1.027661 1.668891 0.000000 4.321388 4.632581 3.324865 5.546629 4.364731 5.325268 3.783284 0.000000 3.450089 3.628747 3.592510 4.711814 2.555214 3.084639 1.529334 3.231391 0.000000 3.419271 3.557614 3.212855 4.769194 2.903797 3.644059 1.986428 2.298511 0.987191 0.000000 3.493260 3.848255 4.749863 3.488381 2.589489 1.575635 3.098196 6.854345 4.283499 5.001400 0.000000 3.745270 4.256630 4.990077 3.370914 3.039857 2.100998 3.749151 7.399477 5.063715 5.718408 0.967158 0.000000 3.839642 3.678630 4.168134 5.105262 3.043921 3.379095 2.069574 3.821203 0.966124 1.557441 4.361781 5.233685 0.000000 3.692716 3.699058 5.047440 3.703451 3.055065 2.103376 3.491953 7.187050 4.585024 5.271276 0.967099 1.534437 4.478726 0.000000 3.671806 3.785230 2.851934 4.976894 3.809021 4.736336 3.213282 0.965721 2.730068 1.759641 6.240670 6.824230 3.190452 6.476562 0.000000 2.887560 3.175561 1.910495 4.116993 3.262777 4.237914 2.908258 1.537160 2.922518 2.101091 5.786160 6.267840 3.471194 6.044354 0.971382 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3575,-.9227,.029;-.2248,-.8553,1.4212;.8307,-1.4274,-.5401;-1.4539,-1.706,-.3314;-.576,.4544,-.5424;-1.4896,.8478,-.3449;.153,1.1411,-.312;3.7721,.1133,-.7113;1.3135,2.0953,-.0263;2.0794,1.4758,.0382;-2.9206,1.4485,-.0733;-3.5828,.901,-.5173;1.2143,2.4822,.8534;-3.125,1.3734,.869;3.1704,.0952,.0439;2.5007,-.5706,-.1834; 1.7421427 1.0299262 0.7496868 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= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.624044467219 -630.624044467231 -0.000000000013 -630.624044467 2 6.286090775136e+02 -2.392623371699e+03 6.860103816428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT113.800S Fri Apr 21 10:18:08 2023 -24.65492 -24.64967 -24.64715 -19.16948 -19.15167 -19.13834 -19.13524 -6.87145 -1.20875 -1.16632 -1.16185 -1.06923 -1.03723 -1.02949 -1.01614 -0.59513 -0.58862 -0.55102 -0.54864 -0.54061 -0.53282 -0.50990 -0.50262 -0.44065 -0.43104 -0.42471 -0.41768 -0.41272 -0.40352 -0.39968 -0.38787 -0.37658 -0.37004 -0.34716 -0.33838 -0.33217 -0.00501 0.01604 0.02868 0.03734 0.07203 0.08598 0.10696 0.11962 0.12547 0.13443 0.13916 0.15359 0.16029 0.16475 0.17117 0.17938 0.18701 0.20151 0.20940 0.22101 0.22480 0.23115 0.24562 0.25222 0.25609 0.26372 0.26971 0.27592 0.28159 0.29136 0.29514 0.31373 0.31502 0.32714 0.33790 0.34465 0.35082 0.36750 0.37421 0.40894 0.42744 0.45859 0.47769 0.49149 0.49981 0.51128 0.51527 0.52274 0.54373 0.55587 0.56885 0.58973 0.63736 0.65884 0.66854 0.73912 0.92237 0.92340 0.93945 0.95909 0.96734 0.98928 0.99295 1.01065 1.01404 1.02529 1.07657 1.08263 1.08578 1.14331 1.22462 1.23516 1.25065 1.27243 1.29243 1.30892 1.32251 1.32727 1.34290 1.35635 1.36816 1.37564 1.38493 1.38910 1.39508 1.42590 1.43943 1.45119 1.48293 1.49165 1.50613 1.53468 1.56068 1.58166 1.60748 1.62190 1.67598 1.73023 1.74785 1.79596 1.87269 1.93809 1.96416 1.96946 2.00720 2.01736 2.03001 2.06037 2.06111 2.19952 2.25732 2.28113 2.29934 2.32597 2.38553 2.38891 2.56561 2.59552 2.61305 2.65050 2.69073 2.73280 2.82454 2.84583 3.08040 3.08911 3.10854 3.13566 3.16255 3.17905 3.19790 3.24993 3.29405 3.29972 3.32353 3.44206 3.59539 3.65745 3.70029 3.76424 3.77111 3.79155 3.79890 3.80800 3.82909 3.83229 3.85989 3.87237 3.88540 3.90087 3.91071 3.95749 3.96798 4.08131 4.24028 4.25556 4.37361 4.63428 4.64583 4.96579 4.98608 4.99100 5.06095 5.33874 5.36653 5.38934 5.50918 5.58212 5.61537 5.64392 5.75220 6.28420 6.29443 6.33049 6.36028 6.39035 6.43479 6.44605 6.56804 6.62836 14.52734 49.85806 49.86254 49.89714 49.93954 66.81645 66.82699 66.83778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.927254 -0.401833 -0.428208 -0.410758 -0.891853 0.587623 0.584705 0.325730 -0.738163 0.429119 -0.639836 0.332153 0.327051 0.330790 -0.667267 0.333492 0.00000 -1.9744 5.5339 0.1517 5.8776 -25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337 17.3048 -11.8154 -5.4893 -4.1281 -7.2877 6.7337 -44.0781 3.2872 -1.4053 10.1957 13.8562 -18.1649 -3.1120 8.9792 19.0985 0.4649 -615.0101 -553.4345 -140.2751 -34.7312 -116.3310 8.1224 38.4648 -8.8725 14.7415 -280.1874 -150.8323 -101.3714 21.8339 3.3301 -5.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240445 RMSD=7.120e-09 Dipole=0.4209999,2.2725016,-0.0759299 Quadrupole=10.096928,-7.1300699,-2.966858,5.5826212,-6.2102627,-6.5564622 PG=C01 [X(B1F3H8O4)] 0 0.4218287723 -0.9313552253 -0.0701687096 0 0.1141352015 -0.8642224731 -1.4344055711 0 -0.5978489119 -1.6241741207 0.6158485641 0 1.6606582973 -1.5392010058 0.1336116491 0 0.4937692044 0.4540311051 0.5182636954 0 1.3057882889 0.9882421409 0.2292694555 0 -0.3542555038 1.021811558 0.3975713824 0 -3.698507466 -0.5647241459 1.1799518572 0 -1.6731158997 1.7872637695 0.281158446 0 -2.3371949107 1.0568339066 0.2852281292 0 2.5847305101 1.8093030797 -0.1864135948 0 3.3714934104 1.3651874122 0.158782216 0 -1.740831135 2.1983388385 -0.5905220199 0 2.6834599467 1.7814538743 -1.148056973 0 -3.1963064111 -0.4770202868 0.359756703 0 -2.4100140252 -1.0334683666 0.4850249681 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 4H2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 447.3845180958 16 16 16 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) -0.0140705559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400116 0.000000 1.410801 2.299563 0.000000 1.394884 2.303477 2.310980 0.000000 1.506892 2.386385 2.349487 2.341487 0.000000 2.134456 2.760340 3.255456 2.554027 1.014039 0.000000 2.153125 2.670703 2.666125 3.269302 1.027661 1.668891 0.000000 4.321388 4.632581 3.324865 5.546629 4.364731 5.325268 3.783284 0.000000 3.450089 3.628747 3.592510 4.711814 2.555214 3.084639 1.529334 3.231391 0.000000 3.419271 3.557614 3.212855 4.769194 2.903797 3.644059 1.986428 2.298511 0.987191 0.000000 3.493260 3.848255 4.749863 3.488381 2.589489 1.575635 3.098196 6.854345 4.283499 5.001400 0.000000 3.745270 4.256630 4.990077 3.370914 3.039857 2.100998 3.749151 7.399477 5.063715 5.718408 0.967158 0.000000 3.839642 3.678630 4.168134 5.105262 3.043921 3.379095 2.069574 3.821203 0.966124 1.557441 4.361781 5.233685 0.000000 3.692716 3.699058 5.047440 3.703451 3.055065 2.103376 3.491953 7.187050 4.585024 5.271276 0.967099 1.534437 4.478726 0.000000 3.671806 3.785230 2.851934 4.976894 3.809021 4.736336 3.213282 0.965721 2.730068 1.759641 6.240670 6.824230 3.190452 6.476562 0.000000 2.887560 3.175561 1.910495 4.116993 3.262777 4.237914 2.908258 1.537160 2.922518 2.101091 5.786160 6.267840 3.471194 6.044354 0.971382 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3575,-.9227,.029;-.2248,-.8553,1.4212;.8307,-1.4274,-.5401;-1.4539,-1.706,-.3314;-.576,.4544,-.5424;-1.4896,.8478,-.3449;.153,1.1411,-.312;3.7721,.1133,-.7113;1.3135,2.0953,-.0263;2.0794,1.4758,.0382;-2.9206,1.4485,-.0733;-3.5828,.901,-.5173;1.2143,2.4822,.8534;-3.125,1.3734,.869;3.1704,.0952,.0439;2.5007,-.5706,-.1834; 1.7421427 1.0299262 0.7496868 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= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.624044467219 -630.624044467229 -0.000000000010 -630.624044467 2 6.286090775136e+02 -2.392623371699e+03 6.860103816428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. 1 Singlet-A 8.0391 154.23 0.0709 0.000 36 37 0.62387 36 38 0.31377 -630.328611457 2 Singlet-A 8.1705 151.75 0.0683 0.000 34 37 -0.12042 34 38 0.11459 35 37 0.65814 35 39 0.11690 3 Singlet-A 8.3105 149.19 0.0629 0.000 34 37 0.63498 34 38 -0.21289 35 37 0.12756 35 38 0.14028 4 Singlet-A 8.7324 141.98 0.0144 0.000 36 37 -0.32336 36 38 0.60813 5 Singlet-A 8.8891 139.48 0.0133 0.000 33 37 -0.32186 34 37 -0.14558 35 37 -0.11649 35 38 0.57866 6 Singlet-A 9.0334 137.25 0.0241 0.000 33 37 0.52335 34 38 0.31320 35 38 0.31902 7 Singlet-A 9.1577 135.39 0.0077 0.000 33 37 -0.22349 34 37 0.16869 34 38 0.43242 35 38 -0.13659 35 39 0.16951 36 39 0.39544 8 Singlet-A 9.1794 135.07 0.0024 0.000 32 37 -0.17313 33 37 0.21722 34 37 -0.12354 34 38 -0.33232 36 39 0.52867 9 Singlet-A 9.2420 134.15 0.0010 0.000 32 37 0.67002 34 38 -0.11739 36 39 0.12246 10 Singlet-A 9.2792 133.62 0.0084 0.000 33 37 0.12424 35 37 -0.10039 35 39 0.63446 35 41 0.11631 36 39 -0.15361 11 Singlet-A 9.4093 131.77 0.0005 0.000 36 40 0.69107 12 Singlet-A 9.5480 129.85 0.0057 0.000 31 37 0.14915 34 39 -0.18357 35 40 0.65418 13 Singlet-A 9.5566 129.74 0.0061 0.000 31 37 0.62797 34 39 -0.14130 35 40 -0.19346 14 Singlet-A 9.5731 129.51 0.0044 0.000 31 37 0.18346 34 39 0.64310 34 40 0.10295 35 40 0.13738 15 Singlet-A 9.7355 127.35 0.0010 0.000 33 38 0.68960 16 Singlet-A 9.7539 127.11 0.0051 0.000 34 40 0.67751 17 Singlet-A 9.8594 125.75 0.0233 0.000 29 37 -0.12806 30 37 0.59440 32 38 0.30912 18 Singlet-A 9.9003 125.23 0.0233 0.000 29 37 0.49541 30 37 0.26434 31 38 -0.25128 32 38 -0.20544 36 41 0.12446 19 Singlet-A 9.9401 124.73 0.0140 0.000 28 37 -0.10424 29 37 0.26249 30 37 -0.20811 31 38 -0.10043 32 38 0.57042 20 Singlet-A 10.0513 123.35 0.0030 0.000 29 37 -0.17157 33 39 -0.22874 36 38 0.10257 36 41 0.54284 36 42 -0.23552 PT3230.500S Fri Apr 21 10:31:38 2023 -24.65492 -24.64967 -24.64715 -19.16948 -19.15167 -19.13834 -19.13524 -6.87145 -1.20875 -1.16632 -1.16185 -1.06923 -1.03723 -1.02949 -1.01614 -0.59513 -0.58862 -0.55102 -0.54864 -0.54061 -0.53282 -0.50990 -0.50262 -0.44065 -0.43104 -0.42471 -0.41768 -0.41272 -0.40352 -0.39968 -0.38787 -0.37658 -0.37004 -0.34716 -0.33838 -0.33217 -0.00501 0.01604 0.02868 0.03734 0.07203 0.08598 0.10696 0.11962 0.12547 0.13443 0.13916 0.15359 0.16029 0.16475 0.17117 0.17938 0.18701 0.20151 0.20940 0.22101 0.22480 0.23115 0.24562 0.25222 0.25609 0.26372 0.26971 0.27592 0.28159 0.29136 0.29514 0.31373 0.31502 0.32714 0.33790 0.34465 0.35082 0.36750 0.37421 0.40894 0.42744 0.45859 0.47769 0.49149 0.49981 0.51128 0.51527 0.52274 0.54373 0.55587 0.56885 0.58973 0.63736 0.65884 0.66854 0.73912 0.92237 0.92340 0.93945 0.95909 0.96734 0.98928 0.99295 1.01065 1.01404 1.02529 1.07657 1.08263 1.08578 1.14331 1.22462 1.23516 1.25065 1.27243 1.29243 1.30892 1.32251 1.32727 1.34290 1.35635 1.36816 1.37564 1.38493 1.38910 1.39508 1.42590 1.43943 1.45119 1.48293 1.49165 1.50613 1.53468 1.56068 1.58166 1.60748 1.62190 1.67598 1.73023 1.74785 1.79596 1.87269 1.93809 1.96416 1.96946 2.00720 2.01736 2.03001 2.06037 2.06111 2.19952 2.25732 2.28113 2.29934 2.32597 2.38553 2.38891 2.56561 2.59552 2.61305 2.65050 2.69073 2.73280 2.82454 2.84583 3.08040 3.08911 3.10854 3.13566 3.16255 3.17905 3.19790 3.24993 3.29405 3.29972 3.32353 3.44206 3.59539 3.65745 3.70029 3.76424 3.77111 3.79155 3.79890 3.80800 3.82909 3.83229 3.85989 3.87237 3.88540 3.90087 3.91071 3.95749 3.96798 4.08131 4.24028 4.25556 4.37361 4.63428 4.64583 4.96579 4.98608 4.99100 5.06095 5.33874 5.36653 5.38934 5.50918 5.58212 5.61537 5.64392 5.75220 6.28420 6.29443 6.33049 6.36028 6.39035 6.43479 6.44605 6.56804 6.62836 14.52734 49.85806 49.86254 49.89714 49.93954 66.81645 66.82699 66.83778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.927254 -0.401833 -0.428208 -0.410758 -0.891853 0.587623 0.584705 0.325730 -0.738163 0.429119 -0.639836 0.332153 0.327051 0.330790 -0.667267 0.333492 0.00000 -1.9744 5.5339 0.1517 5.8776 -25.8705 -54.9907 -48.6646 -4.1281 -7.2877 6.7337 17.3048 -11.8154 -5.4893 -4.1281 -7.2877 6.7337 -44.0781 3.2872 -1.4053 10.1957 13.8562 -18.1649 -3.1120 8.9792 19.0985 0.4649 -615.0101 -553.4345 -140.2751 -34.7312 -116.3310 8.1224 38.4648 -8.8725 14.7415 -280.1874 -150.8323 -101.3714 21.8339 3.3301 -5.2224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronicspectrum 4H2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6240445 RMSD=7.120e-09 PG=C01 [X(B1F3H8O4)] 0 0.4218287723 -0.9313552253 -0.0701687096 0 0.1141352015 -0.8642224731 -1.4344055711 0 -0.5978489119 -1.6241741207 0.6158485641 0 1.6606582973 -1.5392010058 0.1336116491 0 0.4937692044 0.4540311051 0.5182636954 0 1.3057882889 0.9882421409 0.2292694555 0 -0.3542555038 1.021811558 0.3975713824 0 -3.698507466 -0.5647241459 1.1799518572 0 -1.6731158997 1.7872637695 0.281158446 0 -2.3371949107 1.0568339066 0.2852281292 0 2.5847305101 1.8093030797 -0.1864135948 0 3.3714934104 1.3651874122 0.158782216 0 -1.740831135 2.1983388385 -0.5905220199 0 2.6834599467 1.7814538743 -1.148056973 0 -3.1963064111 -0.4770202868 0.359756703 0 -2.4100140252 -1.0334683666 0.4850249681 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4218,-.9314,-.0702;.1141,-.8642,-1.4344;-.5978,-1.6242,.6158;1.6607,-1.5392,.1336;.4938,.454,.5183;1.3058,.9882,.2293;-.3543,1.0218,.3976;-3.6985,-.5647,1.18;-1.6731,1.7873,.2812;-2.3372,1.0568,.2852;2.5847,1.8093,-.1864;3.3715,1.3652,.1588;-1.7408,2.1983,-.5905;2.6835,1.7815,-1.1481;-3.1963,-.477,.3598;-2.41,-1.0335,.485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 4H2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 447.3845180958 16 16 16 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) -0.0140705559 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400116 0.000000 1.410801 2.299563 0.000000 1.394884 2.303477 2.310980 0.000000 1.506892 2.386385 2.349487 2.341487 0.000000 2.134456 2.760340 3.255456 2.554027 1.014039 0.000000 2.153125 2.670703 2.666125 3.269302 1.027661 1.668891 0.000000 4.321388 4.632581 3.324865 5.546629 4.364731 5.325268 3.783284 0.000000 3.450089 3.628747 3.592510 4.711814 2.555214 3.084639 1.529334 3.231391 0.000000 3.419271 3.557614 3.212855 4.769194 2.903797 3.644059 1.986428 2.298511 0.987191 0.000000 3.493260 3.848255 4.749863 3.488381 2.589489 1.575635 3.098196 6.854345 4.283499 5.001400 0.000000 3.745270 4.256630 4.990077 3.370914 3.039857 2.100998 3.749151 7.399477 5.063715 5.718408 0.967158 0.000000 3.839642 3.678630 4.168134 5.105262 3.043921 3.379095 2.069574 3.821203 0.966124 1.557441 4.361781 5.233685 0.000000 3.692716 3.699058 5.047440 3.703451 3.055065 2.103376 3.491953 7.187050 4.585024 5.271276 0.967099 1.534437 4.478726 0.000000 3.671806 3.785230 2.851934 4.976894 3.809021 4.736336 3.213282 0.965721 2.730068 1.759641 6.240670 6.824230 3.190452 6.476562 0.000000 2.887560 3.175561 1.910495 4.116993 3.262777 4.237914 2.908258 1.537160 2.922518 2.101091 5.786160 6.267840 3.471194 6.044354 0.971382 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3575,-.9227,.029;-.2248,-.8553,1.4212;.8307,-1.4274,-.5401;-1.4539,-1.706,-.3314;-.576,.4544,-.5424;-1.4896,.8478,-.3449;.153,1.1411,-.312;3.7721,.1133,-.7113;1.3135,2.0953,-.0263;2.0794,1.4758,.0382;-2.9206,1.4485,-.0733;-3.5828,.901,-.5173;1.2143,2.4822,.8534;-3.125,1.3734,.869;3.1704,.0952,.0439;2.5007,-.5706,-.1834; 1.7421427 1.0299262 0.7496868 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= 384 RedAO= T EigKep= 5.80D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.627117176023 -630.657317223624 -0.030200047600 -630.657464282830 -0.000147059206 -630.657620906994 -0.000156624164 -630.657629364795 -0.000008457801 -630.657630068154 -0.000000703359 -630.657630100582 -0.000000032428 -630.657630107830 -0.000000007248 -630.657630107852 -0.000000000022 -630.657630107897 -0.000000000045 -630.657630108 10 6.285128495705e+02 -2.392784631473e+03 6.862342837195e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1582.600S Fri Apr 21 10:38:15 2023 -24.65293 -24.64763 -24.64507 -19.16733 -19.15124 -19.13795 -19.13493 -6.86074 -1.20469 -1.16303 -1.15849 -1.06697 -1.03599 -1.02815 -1.01483 -0.59162 -0.58632 -0.54975 -0.54707 -0.53884 -0.52990 -0.50683 -0.49964 -0.43992 -0.43001 -0.42331 -0.41689 -0.41209 -0.40299 -0.39880 -0.38733 -0.37579 -0.36948 -0.34719 -0.33829 -0.33238 -0.00560 0.01537 0.02807 0.03660 0.06908 0.08426 0.10224 0.11440 0.12216 0.13196 0.13742 0.15175 0.15765 0.16281 0.16841 0.17558 0.18316 0.19694 0.20468 0.20701 0.21597 0.22610 0.23466 0.24792 0.24990 0.25295 0.25701 0.25976 0.27367 0.28229 0.29121 0.29224 0.30338 0.31043 0.32860 0.33463 0.34784 0.35921 0.37273 0.38114 0.40361 0.42291 0.43183 0.44003 0.45526 0.46452 0.47916 0.48803 0.49307 0.51102 0.52878 0.54005 0.55300 0.56873 0.58581 0.60199 0.61535 0.63020 0.64134 0.64914 0.67479 0.68286 0.69404 0.70605 0.72228 0.75069 0.76913 0.78522 0.80313 0.81696 0.82789 0.83585 0.85235 0.88237 0.90110 0.91777 0.93446 0.94320 0.96012 0.97787 0.99767 1.00212 1.01936 1.02203 1.03337 1.04957 1.06005 1.07630 1.09634 1.10867 1.12121 1.14149 1.15237 1.15690 1.17547 1.18647 1.19401 1.21407 1.22191 1.23414 1.24019 1.26430 1.28309 1.28703 1.30419 1.31519 1.32325 1.33429 1.34834 1.35315 1.36597 1.37999 1.39022 1.40448 1.40625 1.42014 1.43707 1.45335 1.45862 1.48978 1.52292 1.53430 1.54585 1.55410 1.57891 1.59320 1.60132 1.61174 1.62422 1.65617 1.65810 1.67225 1.68312 1.71651 1.72209 1.76140 1.77747 1.78618 1.83138 1.85787 1.88152 1.98392 2.01075 2.03175 2.08022 2.09716 2.16026 2.17722 2.25221 2.27439 2.28191 2.30383 2.40035 2.50703 2.55946 2.59229 2.62785 2.67363 2.70357 2.72317 2.75611 2.76686 2.79025 2.80917 2.82150 2.84360 2.95945 3.03662 3.10284 3.12900 3.13894 3.16710 3.20908 3.24718 3.26928 3.29016 3.30139 3.33758 3.33992 3.36337 3.39384 3.42127 3.45145 3.45735 3.47199 3.50218 3.54013 3.59462 3.63783 3.65856 3.68292 3.73590 3.77402 3.77530 3.99688 4.01216 4.02419 4.03013 4.09320 4.09494 4.16453 4.21077 4.22727 4.23990 4.29285 4.31965 4.42573 4.56032 4.61121 4.62236 4.62331 4.63984 4.65429 4.66409 4.68757 4.69981 4.70649 4.72849 4.73876 4.75141 4.76461 4.78377 4.80955 4.84359 4.87260 4.88066 4.93852 4.95029 4.96147 4.98850 5.03268 5.03508 5.05144 5.08565 5.10799 5.12090 5.15441 5.16955 5.17489 5.21345 5.21507 5.25563 5.26332 5.30433 5.31080 5.34801 5.36554 5.40050 5.41685 5.43534 5.44710 5.51078 5.55551 5.57649 5.58209 5.59966 5.62412 5.63974 5.70037 5.71772 5.71955 5.75031 5.79908 5.80860 5.88109 5.91827 6.06454 6.36063 6.39982 6.45590 6.47665 6.50043 6.54819 6.64202 6.64475 6.64598 6.64710 6.65537 6.70555 6.71705 6.74102 6.76383 6.77449 6.86536 6.90877 6.91298 6.93630 6.95127 6.97898 6.98389 6.99808 7.00830 7.03789 7.08243 7.13834 7.16270 7.21394 7.33941 7.35288 7.40585 7.41564 7.43778 7.63756 8.02534 8.03654 14.35632 14.37997 14.39232 14.40125 14.40844 14.40896 14.41539 14.43644 14.44869 14.46186 14.47745 14.56707 14.65227 14.66994 14.68249 14.78210 14.94972 15.04194 15.05255 15.07426 15.97816 19.31852 19.33141 19.34138 19.36036 19.36158 19.37589 19.38872 19.39183 19.43786 19.44796 19.46155 19.54248 19.57061 19.60512 19.61727 49.98195 49.99577 50.02181 50.09356 66.97722 67.06176 67.06983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.265235 -0.480801 -0.451860 -0.486470 -1.133942 0.648977 0.677980 0.295356 -0.792788 0.493715 -0.603235 0.297167 0.293664 0.294233 -0.717014 0.399784 -0.00000 -1.9164 5.6313 0.1025 5.9493 -25.8818 -54.3303 -48.3474 -4.1184 -6.9079 6.4883 16.9714 -11.4771 -5.4942 -4.1184 -6.9079 6.4883 -42.1060 4.3416 -1.3679 9.6169 14.4413 -17.5954 -3.0036 8.9815 18.3629 0.4462 -617.1482 -548.2365 -139.8998 -32.9876 -110.9214 7.0040 36.8477 -8.5278 14.3777 -278.5483 -150.0312 -100.7786 20.6576 3.1992 -5.1422 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6576301 RMSD=3.002e-09 Dipole=0.3950603,2.3064526,-0.0527567 Quadrupole=9.9262698,-6.8999115,-3.0263584,5.5228991,-5.9401856,-6.3196493 PG=C01 [X(B1F3H8O4)] 0 0.4218287723 -0.9313552253 -0.0701687096 0 0.1141352015 -0.8642224731 -1.4344055711 0 -0.5978489119 -1.6241741207 0.6158485641 0 1.6606582973 -1.5392010058 0.1336116491 0 0.4937692044 0.4540311051 0.5182636954 0 1.3057882889 0.9882421409 0.2292694555 0 -0.3542555038 1.021811558 0.3975713824 0 -3.698507466 -0.5647241459 1.1799518572 0 -1.6731158997 1.7872637695 0.281158446 0 -2.3371949107 1.0568339066 0.2852281292 0 2.5847305101 1.8093030797 -0.1864135948 0 3.3714934104 1.3651874122 0.158782216 0 -1.740831135 2.1983388385 -0.5905220199 0 2.6834599467 1.7814538743 -1.148056973 0 -3.1963064111 -0.4770202868 0.359756703 0 -2.4100140252 -1.0334683666 0.4850249681