Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 5H2O-BF3/ CONF11 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.217,-1.7615;-.721,3.412,-2.5659;-1.5191,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070958/Gau-1963.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070958/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF11 #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 5H2O-BF3/ CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0369 1.4806 0.9885 0.9647 1.4834 1.7162 0.9632 0.9635 1.7133 1.0357 1.5047 0.9631 0.9641 0.9639 0.9888 1.3855 1.3918 1.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0403 103.4946 107.3963 103.7533 103.8757 102.0804 108.3089 115.1634 115.3643 105.5773 98.2131 103.9959 107.1523 103.663 105.0602 107.6425 110.5777 107.4232 110.2744 110.7945 110.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 12 7 16 12 12 -1 -1 -1 -1 -2 -2 -2 -2 178.8621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3339 179.0492 173.6189 180.2387 182.1193 178.6909 180.7761 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 -176.5183 -45.135 -65.701 65.6823 160.3019 -93.6163 -88.7531 17.3286 65.2031 176.369 -41.6425 69.5234 7.6985 118.2919 -122.7341 -12.1408 -54.1728 66.3447 -173.5306 178.4674 -61.015 59.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 549.4174451746 19 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= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00225 0.00455 0.00546 0.00685 0.01336 0.01470 0.02244 0.02379 0.02876 0.03125 0.03297 0.03675 0.04131 0.04664 0.05275 0.05455 0.06050 0.06930 0.07435 0.07824 0.08547 0.09690 0.10189 0.11160 0.11813 0.11842 0.12652 0.12999 0.14748 0.15839 0.16031 0.23267 0.24878 0.25786 0.32124 0.36398 0.38569 0.41408 0.46598 0.48716 0.49535 0.50332 0.54293 0.54506 0.54611 0.54783 0.55036 0.55782 0.75724 0.82422 -1.17853868e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93686 2.91107 1.86478 1.82582 2.89500 3.33412 1.82512 1.83606 3.33746 1.94069 2.83345 1.82486 1.83501 1.82555 1.86454 2.63065 2.67391 2.65794 1.84506 1.78798 1.91908 1.83142 1.94707 1.69071 1.89835 1.98957 1.99857 1.94975 1.68151 1.83543 1.94244 1.76638 1.84961 1.88592 1.92293 1.88258 1.92391 1.94184 1.90621 3.06609 2.91743 3.09462 2.89207 3.10358 3.20987 3.11726 3.20732 -2.78186 -0.51987 -0.82929 1.43269 2.38983 -2.02246 -1.92328 -0.05238 2.04371 -2.25385 0.17623 2.16186 -0.42793 1.52600 -2.66237 -0.70843 -0.92438 1.17846 -3.02543 -3.12619 -1.02335 1.05595 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00044 -0.00144 -0.00011 0.00004 -0.00304 0.00160 0.00004 0.00008 0.00142 0.00086 -0.00042 -0.00001 0.00009 0.00006 -0.00000 -0.00009 0.00031 0.00076 0.00000 0.00023 0.00019 -0.00029 -0.00453 -0.00266 0.00025 -0.00045 -0.00061 -0.00167 -0.00149 -0.00006 -0.00131 -0.00054 -0.00026 0.00036 0.00028 0.00004 0.00004 -0.00023 -0.00047 0.00040 -0.00031 0.00001 0.00054 -0.00097 0.00116 -0.00030 -0.00225 0.00472 0.00389 0.00497 0.00413 -0.00156 -0.00270 -0.00117 -0.00231 0.00370 0.00186 0.00563 0.00379 -0.00209 -0.00293 -0.00140 -0.00224 0.00004 0.00047 0.00009 0.00063 0.00106 0.00067 -0.00045 0.00152 0.00009 -0.00004 0.00343 -0.00173 -0.00006 -0.00010 -0.00168 -0.00097 0.00068 0.00001 -0.00010 -0.00005 0.00001 0.00008 -0.00037 -0.00082 0.00001 -0.00011 -0.00022 0.00041 0.00588 0.00283 -0.00023 0.00039 0.00033 0.00236 0.00129 0.00005 0.00087 0.00075 0.00015 -0.00045 -0.00023 -0.00014 -0.00001 0.00032 0.00050 -0.00025 0.00009 -0.00004 -0.00062 0.00088 -0.00118 0.00055 0.00233 -0.00452 -0.00408 -0.00474 -0.00430 0.00187 0.00298 0.00143 0.00255 -0.00361 -0.00221 -0.00597 -0.00456 0.00233 0.00303 0.00197 0.00267 -0.00011 -0.00054 -0.00015 -0.00043 -0.00086 -0.00047 -0.00001 0.00007 -0.00001 -0.00000 0.00039 -0.00013 -0.00001 -0.00002 -0.00026 -0.00011 0.00026 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00013 -0.00003 0.00013 0.00135 0.00017 0.00002 -0.00006 -0.00028 0.00070 -0.00021 -0.00001 -0.00044 0.00021 -0.00011 -0.00009 0.00004 -0.00010 0.00003 0.00009 0.00003 0.00016 -0.00021 -0.00002 -0.00008 -0.00009 -0.00002 0.00025 0.00008 0.00021 -0.00019 0.00023 -0.00017 0.00030 0.00028 0.00027 0.00025 0.00008 -0.00035 -0.00033 -0.00077 0.00024 0.00010 0.00057 0.00043 -0.00007 -0.00007 -0.00007 0.00020 0.00020 0.00020 1.93685 2.91114 1.86477 1.82582 2.89539 3.33399 1.82511 1.83604 3.33720 1.94058 2.83372 1.82487 1.83501 1.82556 1.86455 2.63064 2.67385 2.65789 1.84507 1.78811 1.91905 1.83154 1.94842 1.69088 1.89837 1.98951 1.99829 1.95044 1.68131 1.83542 1.94200 1.76659 1.84949 1.88583 1.92298 1.88248 1.92394 1.94192 1.90624 3.06624 2.91722 3.09459 2.89199 3.10350 3.20986 3.11751 3.20740 -2.78165 -0.52006 -0.82906 1.43252 2.39013 -2.02218 -1.92301 -0.05213 2.04379 -2.25420 0.17590 2.16109 -0.42769 1.52610 -2.66180 -0.70801 -0.92446 1.17839 -3.02550 -3.12599 -1.02314 1.05616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.001346 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.892051e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0249 1.5405 0.9868 0.9662 1.532 1.7643 0.9658 0.9716 1.7661 1.027 1.4994 0.9657 0.971 0.966 0.9867 1.3921 1.415 1.4065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7141 102.4437 109.9551 104.9326 111.5591 96.8706 108.7672 113.9937 114.5093 111.7124 96.3436 105.1622 111.2939 101.2062 105.9747 108.0551 110.1761 107.8641 110.2321 111.2591 109.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 15 1 3 9 13 10 8 13 13 10 8 7 16 12 12 7 16 12 -1 -1 -1 -1 -2 -2 -2 175.6739 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1562 177.3084 165.7036 177.8223 183.9121 178.6059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 -159.3886 -29.7865 -47.515 82.0871 136.9271 -115.8783 -110.1956 -3.001 117.0959 -129.136 10.0974 123.8655 -24.5187 87.4335 -152.5425 -40.5902 -52.9634 67.5206 -173.3443 -179.1173 -58.6334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0172500936 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4146,-.3285,.2715;.641,2.585,.0919;-.0288,2.9094,-.5587;.5582,-2.678,2.4046;.3352,-3.2782,1.685;.224,2.6925,.9551;-.2147,-2.107,2.4744;.7715,.1195,-.4074;.7168,1.1297,-.1858;-1.2136,3.2171,-1.7615;-.721,3.4119,-2.5659;-1.519,2.3115,-1.8888;2.3093,-.9757,1.2578;2.521,-.3144,1.9263;1.721,-1.625,1.7159;-.5519,-.5734,-.5882;-.2929,-1.8957,-.9105;-1.3059,-.5002,.5794;-1.221,.0692,-1.6316; 0.000000 3.019736 0.000000 3.640928 0.988526 0.000000 3.286954 5.749296 6.351769 0.000000 3.444445 6.083447 6.591907 0.963207 0.000000 3.318308 0.964660 1.550053 5.572723 6.016195 0.000000 3.266595 5.331304 5.865012 0.963490 1.515701 5.053290 0.000000 1.036868 2.518880 2.906339 3.972284 4.014115 2.962513 3.772895 0.000000 1.679993 1.483443 1.965242 4.608070 4.803696 1.996713 4.291933 1.035665 0.000000 4.859145 2.697091 1.716154 7.432871 7.514366 3.118020 6.876489 3.920352 3.250576 0.000000 5.157749 3.098864 2.181858 7.964282 7.996492 3.715944 7.491289 4.210342 3.597317 0.963122 0.000000 4.499157 2.943431 2.085063 6.902392 6.888739 3.357273 6.345189 3.499430 3.048883 0.964139 1.518660 0.000000 1.480556 4.101275 4.884652 2.698089 3.062902 4.230299 3.021699 2.517299 3.008747 6.253450 6.561575 5.946610 0.000000 1.990707 3.912277 4.803110 3.109402 3.690595 3.906535 3.316337 2.948775 3.130798 6.326049 6.676580 6.145944 0.963906 0.000000 1.965022 4.639790 5.366236 1.713255 2.157431 4.632565 2.134124 2.907457 3.494788 6.644545 7.047578 6.244011 0.988772 1.549862 0.000000 2.160107 3.443905 3.521934 3.823448 3.642891 3.694559 3.441711 1.504717 2.161461 4.022648 4.452234 3.308950 3.428652 3.979042 3.403076 0.000000 2.601728 4.685464 4.825211 3.510841 3.007036 4.979915 3.392366 2.333968 3.270783 5.264256 5.576294 4.490100 3.509876 4.297265 3.320711 1.385478 0.000000 2.743279 3.680555 3.814683 3.398397 3.410702 3.560255 2.713589 2.381940 2.708068 4.393904 5.053689 3.747377 3.708907 4.061342 3.423313 1.391848 2.278864 0.000000 3.275132 3.573060 3.261787 5.196510 4.962546 3.957410 4.754765 2.339144 2.640120 3.150539 3.506682 2.276565 4.680097 5.177759 4.767789 1.396179 2.289616 2.284706 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8189,.9641,-.7593;-1.8585,1.9041,.2734;-2.6431,1.3042,.3156;3.5737,.0999,.8118;3.6315,-.7163,.3035;-1.6236,2.0741,1.1935;2.927,-.1022,1.4968;-.0729,.4361,-.7272;-.7962,1.0447,-.3041;-3.841,.0755,.2929;-4.2703,.1487,-.5661;-3.2563,-.6852,.1973;2.1004,1.7054,-.7792;1.9637,2.5226,-.2867;2.6954,1.1585,-.2095;.0241,-.9489,-.1469;1.0075,-1.6293,-.8466;.347,-.8911,1.2057;-1.219,-1.5613,-.3169; 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0.000000 3.071699 0.000000 3.644683 0.986800 0.000000 3.179311 5.034370 5.463460 0.000000 3.795223 5.905184 6.287979 0.965813 0.000000 3.348033 0.966182 1.556833 4.703897 5.627986 0.000000 2.873495 4.518087 4.809009 0.971599 1.536362 4.268139 0.000000 1.024942 2.558090 2.917892 3.752083 4.370521 3.039743 3.202102 0.000000 1.668071 1.531969 1.993040 4.105698 4.866233 2.071412 3.556487 1.026971 0.000000 4.756130 2.733797 1.764341 6.336828 7.031318 3.196287 5.506543 3.834296 3.222790 0.000000 5.353587 3.235324 2.303484 7.208927 7.899151 3.826025 6.387448 4.394997 3.794249 0.965673 0.000000 4.268586 2.925666 2.105808 5.912897 6.524005 3.476868 5.038823 3.292176 2.917942 0.971046 1.538173 0.000000 1.540470 4.245341 4.958844 2.731750 3.236547 4.282065 2.924576 2.563231 3.072715 6.199158 6.838459 5.753944 0.000000 2.094548 4.212956 5.051367 3.213081 3.822692 4.156092 3.522344 3.070203 3.316918 6.484246 7.097886 6.165160 0.966040 0.000000 1.984274 4.467509 5.107616 1.766107 2.303368 4.340187 2.115109 2.895527 3.359718 6.259659 6.999082 5.819183 0.986673 1.559296 0.000000 2.132731 3.443863 3.428773 3.630127 4.049174 3.824669 2.824785 1.499399 2.140198 3.703900 4.362148 2.928967 3.404381 4.130491 3.393281 0.000000 2.578165 4.709605 4.777368 3.766061 3.878935 5.096040 3.117050 2.340921 3.263893 4.998712 5.577614 4.144285 3.442616 4.341188 3.452279 1.392079 0.000000 2.733125 3.638829 3.590966 2.850340 3.317288 3.672636 1.899414 2.390365 2.677676 3.854836 4.707732 3.258265 3.671222 4.327697 3.287018 1.414970 2.302693 0.000000 3.266580 3.572738 3.201582 4.945651 5.365441 4.134496 4.070846 2.349548 2.643548 2.855443 3.354303 1.919629 4.692958 5.342133 4.764721 1.406522 2.309993 2.300134 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.9821,.7094,-1.0389;-1.5895,2.1038,-.1019;-2.3324,1.5436,.2267;2.837,.3334,1.5157;3.5031,-.3622,1.5878;-1.2293,2.5449,.6786;1.9854,-.1342,1.5182;.0323,.3293,-.9766;-.5936,1.061,-.6193;-3.4394,.2361,.6484;-4.2296,.2441,.0935;-2.8912,-.4854,.2994;2.4463,1.1881,-1.0493;2.5002,2.1506,-1.1127;2.7291,.9601,-.1319;-.0553,-.9762,-.2443;.8557,-1.8565,-.8214;.246,-.7885,1.1255;-1.3729,-1.4525,-.3675; 1.3810813 0.7275863 0.6229940 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -3.64623684e-01 1.89941444e+00 8.45255963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.003432814 0.001172928 -0.002701958 0.000836267 0.002199557 0.000609519 -0.000206775 0.000468256 -0.000522077 0.001985251 -0.000350163 0.001563258 -0.000339082 -0.003146428 -0.002469734 -0.000149375 0.000770911 0.002070886 -0.003075173 0.002397762 0.000870489 0.001886382 0.000632199 0.000327889 -0.000474275 -0.004073458 -0.000844789 -0.000447972 0.001834492 0.001589814 0.001428072 0.001843508 -0.002999613 -0.001678602 -0.005013624 0.000053732 0.001705564 -0.001701952 -0.000136350 0.001727875 0.001701646 0.001769094 -0.000014070 -0.000404440 0.000530957 0.006378731 0.004779631 -0.000257659 0.002595550 -0.009820116 -0.002107212 -0.004630258 0.001169219 0.008389623 -0.004095297 0.005540074 -0.005735869 0.009820116 0.002963304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107070656279 -707.107090009442 -0.000019353163 -707.107089613027 0.000000396414 -707.107090538246 -0.000000925219 -707.107090540266 -0.000000002020 -707.107090541731 -0.000000001465 -707.107090541779 -0.000000000048 -707.107090542 7 7.048364442220e+02 -2.793162888259e+03 8.237560436307e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT10607.100S Fri Apr 21 22:37:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.587140 -0.753532 0.437734 -0.578230 0.301679 0.326790 0.303358 -0.941904 0.599739 -0.621502 0.316244 0.327477 -0.749645 0.325390 0.439714 0.956125 -0.429509 -0.406647 -0.440421 -0.00000 -24.65733 -24.65557 -24.65150 -19.16893 -19.13841 -19.13788 -19.13539 -19.13482 -6.87475 -1.21259 -1.16952 -1.16687 -1.06877 -1.03194 -1.02834 -1.01732 -1.01475 -0.59716 -0.58750 -0.55096 -0.54723 -0.54363 -0.53990 -0.53024 -0.51257 -0.50410 -0.44218 -0.43332 -0.43237 -0.41888 -0.41406 -0.40818 -0.40529 -0.39469 -0.38845 -0.37985 -0.37427 -0.33952 -0.33742 -0.33229 -0.33197 -0.00467 0.01778 0.02792 0.03482 0.07179 0.07660 0.09030 0.10468 0.12143 0.13067 0.13861 0.14010 0.15473 0.15625 0.16321 0.16773 0.17316 0.18254 0.18949 0.19022 0.19758 0.21073 0.21814 0.22788 0.23614 0.24413 0.25061 0.25611 0.26393 0.27083 0.27329 0.27866 0.28225 0.29054 0.30193 0.30826 0.31602 0.33011 0.33344 0.34434 0.35488 0.36573 0.37955 0.38853 0.41136 0.42546 0.44426 0.47457 0.48897 0.49893 0.50354 0.51772 0.51971 0.52892 0.53765 0.55213 0.56173 0.57852 0.58431 0.64177 0.65041 0.65933 0.69121 0.75167 0.91800 0.93317 0.95728 0.95971 0.96630 0.97659 0.99236 0.99875 1.01815 1.01994 1.02373 1.06922 1.07780 1.08913 1.09352 1.10017 1.14339 1.22221 1.23169 1.24446 1.25659 1.28307 1.29609 1.30322 1.31996 1.33624 1.34379 1.35487 1.36425 1.37024 1.37830 1.38734 1.39766 1.40731 1.41061 1.42800 1.45054 1.46188 1.48910 1.50199 1.55822 1.56213 1.58313 1.59263 1.60844 1.62931 1.64461 1.71076 1.72746 1.74362 1.76464 1.81105 1.84659 1.96482 1.98047 2.00310 2.00827 2.01386 2.02487 2.06312 2.07640 2.19873 2.20295 2.25974 2.27430 2.31016 2.34130 2.36557 2.38932 2.41725 2.59671 2.59738 2.63062 2.64206 2.67981 2.69762 2.71924 2.74675 2.83207 2.86931 3.07808 3.08194 3.09486 3.10757 3.13736 3.16025 3.16222 3.17664 3.23439 3.25285 3.29428 3.29888 3.32346 3.32480 3.44712 3.61123 3.65242 3.69748 3.70230 3.76090 3.76896 3.79041 3.80101 3.80428 3.83031 3.84041 3.87161 3.88338 3.88866 3.89853 3.91215 3.91959 3.95097 3.96663 4.07947 4.23607 4.25168 4.37369 4.63423 4.64919 4.97067 4.99048 4.99655 5.00361 5.08280 5.34333 5.36202 5.39017 5.39319 5.52304 5.61600 5.61808 5.64293 5.64642 5.75525 6.29253 6.31443 6.33868 6.36638 6.42280 6.43906 6.48328 6.59690 6.64111 14.53131 49.85895 49.86327 49.88261 49.90949 49.94836 66.81885 66.83541 66.83980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576118 -0.726817 0.423266 -0.655833 0.322389 0.323160 0.323610 -0.884931 0.586822 -0.665996 0.326166 0.333760 -0.728351 0.328238 0.419692 0.928208 -0.407193 -0.406153 -0.416154 0.00000 6.29442466e-02 2.22899584e+00 3.46696585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1600 5.6655 0.8812 5.7359 -38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943 12.5295 -1.9293 -10.6003 1.2484 6.2149 -3.0943 -25.8836 30.8004 -1.4504 15.9758 -5.1021 -4.8247 0.8128 -0.5969 9.6271 -20.7616 -898.7581 -503.2525 -330.8449 -34.1591 139.6109 53.9964 1.8439 8.9053 -8.9516 -283.8041 -310.5053 -134.1297 -39.2070 -32.6589 -15.5577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1070905 6.276E-9 2.111E-5 -4.4290547,3.4561866,0.9728681,1.1481085,5.0228056,-7.7573063 C01 [X(B1F3H10O5)] 0.8868494 1.3805224 1.5492704 0.000003621 -0.000019654 0.000014885 0.000007695 -0.000001579 -0.000028011 0.000010830 -0.000016425 -0.000004549 0.000032884 -0.000020594 0.000015378 0.000000045 0.000031893 0.000040005 0.000021269 0.000006082 -0.000021229 0.000021112 0.000024256 0.000021279 0.000008594 0.000028816 -0.000013687 -0.000009719 -0.000012058 -0.000029226 -0.000007130 0.000005191 -0.000003270 -0.000026159 -0.000015260 -0.000015794 -0.000003237 -0.000008580 0.000007453 0.000020174 -0.000030826 -0.000033843 0.000005135 0.000021936 -0.000026503 -0.000001405 0.000030361 0.000010128 -0.000025003 -0.000054619 0.000038817 -0.000029799 0.000012979 0.000028499 0.000005646 0.000013216 -0.000003135 -0.000034552 0.000004864 0.000002801 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2688;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 5H2O-BF3/ CONF11 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2689;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; Optimization 5H2O-BF3/ CONF11 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0249 1.5405 0.9868 0.9662 1.532 1.7643 0.9658 0.9716 1.7661 1.027 1.4994 0.9657 0.971 0.966 0.9867 1.3921 1.415 1.4065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7141 102.4437 109.9551 104.9326 111.5591 96.8706 108.7672 113.9937 114.5093 111.7124 96.3436 105.1622 111.2939 101.2062 105.9747 108.0551 110.1761 107.8641 110.2321 111.2591 109.2177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 13 10 8 13 13 10 8 13 7 16 12 12 7 16 12 12 -1 -1 -1 -1 -2 -2 -2 -2 175.6739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1562 177.3084 165.7036 177.8223 183.9121 178.6059 183.7661 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 14 1 14 14 15 14 15 17 18 19 17 18 19 -159.3886 -29.7865 -47.515 82.0871 136.9271 -115.8783 -110.1956 -3.001 117.0959 -129.136 10.0974 123.8655 -24.5187 87.4335 -152.5425 -40.5902 -52.9634 67.5206 -173.3443 -179.1173 -58.6334 60.5017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00130 0.00270 0.00432 0.00512 0.00782 0.00915 0.00993 0.01084 0.01208 0.01247 0.01326 0.01486 0.02026 0.02246 0.02474 0.02613 0.02914 0.03263 0.03599 0.03858 0.04096 0.04717 0.05112 0.06381 0.06938 0.07627 0.08163 0.08229 0.08600 0.09716 0.10441 0.14121 0.18201 0.19120 0.27043 0.28551 0.32323 0.33823 0.35338 0.39414 0.45281 0.45352 0.49334 0.49865 0.52336 0.52411 0.52517 0.52531 0.66792 0.75207 Angle between quadratic step and forces= 72.62 degrees. 1 2 3 0.00208096 0.00000267 0.00000000 0.00000193 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93686 2.91107 1.86478 1.82582 2.89500 3.33412 1.82512 1.83606 3.33746 1.94069 2.83345 1.82486 1.83501 1.82555 1.86454 2.63065 2.67391 2.65794 1.84506 1.78798 1.91908 1.83142 1.94707 1.69071 1.89835 1.98957 1.99857 1.94975 1.68151 1.83543 1.94244 1.76638 1.84961 1.88592 1.92293 1.88258 1.92391 1.94184 1.90621 3.06609 2.91743 3.09462 2.89207 3.10358 3.20987 3.11726 3.20732 -2.78186 -0.51987 -0.82929 1.43269 2.38983 -2.02246 -1.92328 -0.05238 2.04371 -2.25385 0.17623 2.16186 -0.42793 1.52600 -2.66237 -0.70843 -0.92438 1.17846 -3.02543 -3.12619 -1.02335 1.05595 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00045 -0.00008 0.00000 0.00027 0.00057 -0.00003 -0.00001 -0.00050 -0.00011 0.00013 -0.00001 0.00000 0.00002 0.00004 -0.00011 -0.00014 0.00013 -0.00003 0.00013 -0.00016 0.00013 0.00300 -0.00011 0.00000 -0.00020 -0.00020 0.00230 -0.00058 0.00007 -0.00154 0.00023 -0.00008 0.00000 0.00004 -0.00011 0.00004 0.00002 0.00000 0.00057 -0.00015 0.00028 0.00044 0.00010 -0.00004 0.00037 0.00059 0.00168 0.00105 0.00164 0.00101 -0.00135 -0.00117 -0.00152 -0.00134 -0.00133 -0.00284 -0.00189 -0.00341 0.00260 0.00214 0.00278 0.00232 -0.00103 -0.00095 -0.00100 -0.00068 -0.00060 -0.00065 0.00018 -0.00045 -0.00008 0.00000 0.00027 0.00057 -0.00003 -0.00001 -0.00050 -0.00011 0.00013 -0.00001 0.00000 0.00002 0.00004 -0.00011 -0.00014 0.00013 -0.00003 0.00013 -0.00016 0.00013 0.00300 -0.00011 0.00000 -0.00020 -0.00020 0.00230 -0.00058 0.00007 -0.00154 0.00023 -0.00008 0.00000 0.00004 -0.00011 0.00004 0.00002 0.00000 0.00057 -0.00015 0.00028 0.00044 0.00010 -0.00004 0.00037 0.00059 0.00168 0.00105 0.00164 0.00101 -0.00135 -0.00117 -0.00152 -0.00134 -0.00133 -0.00284 -0.00190 -0.00341 0.00260 0.00214 0.00278 0.00232 -0.00103 -0.00095 -0.00100 -0.00068 -0.00060 -0.00065 1.93704 2.91062 1.86470 1.82582 2.89527 3.33469 1.82509 1.83605 3.33696 1.94058 2.83358 1.82485 1.83502 1.82557 1.86459 2.63054 2.67377 2.65807 1.84503 1.78811 1.91892 1.83155 1.95008 1.69060 1.89835 1.98937 1.99836 1.95205 1.68093 1.83549 1.94090 1.76661 1.84953 1.88592 1.92297 1.88247 1.92395 1.94186 1.90621 3.06666 2.91728 3.09489 2.89251 3.10368 3.20983 3.11763 3.20791 -2.78018 -0.51882 -0.82765 1.43370 2.38848 -2.02363 -1.92479 -0.05371 2.04238 -2.25669 0.17434 2.15845 -0.42534 1.52814 -2.65959 -0.70611 -0.92541 1.17750 -3.02643 -3.12687 -1.02395 1.05531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.006975 0.002080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758165e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.4713376016 19 19 19 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) -0.0177917212 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.071699 0.000000 3.644683 0.986800 0.000000 3.179311 5.034370 5.463460 0.000000 3.795223 5.905184 6.287979 0.965813 0.000000 3.348033 0.966182 1.556833 4.703897 5.627986 0.000000 2.873495 4.518087 4.809009 0.971599 1.536362 4.268139 0.000000 1.024942 2.558090 2.917892 3.752083 4.370521 3.039743 3.202102 0.000000 1.668071 1.531969 1.993040 4.105698 4.866233 2.071412 3.556487 1.026971 0.000000 4.756130 2.733797 1.764341 6.336828 7.031318 3.196287 5.506543 3.834296 3.222790 0.000000 5.353587 3.235324 2.303484 7.208927 7.899151 3.826025 6.387448 4.394997 3.794249 0.965673 0.000000 4.268586 2.925666 2.105808 5.912897 6.524005 3.476868 5.038823 3.292176 2.917942 0.971046 1.538173 0.000000 1.540470 4.245341 4.958844 2.731750 3.236547 4.282065 2.924576 2.563231 3.072715 6.199158 6.838459 5.753944 0.000000 2.094548 4.212956 5.051367 3.213081 3.822692 4.156092 3.522344 3.070203 3.316918 6.484246 7.097886 6.165160 0.966040 0.000000 1.984274 4.467509 5.107616 1.766107 2.303368 4.340187 2.115109 2.895527 3.359718 6.259659 6.999082 5.819183 0.986673 1.559296 0.000000 2.132731 3.443863 3.428773 3.630127 4.049174 3.824669 2.824785 1.499399 2.140198 3.703900 4.362148 2.928967 3.404381 4.130491 3.393281 0.000000 2.578165 4.709605 4.777368 3.766061 3.878935 5.096040 3.117050 2.340921 3.263893 4.998712 5.577614 4.144285 3.442616 4.341188 3.452279 1.392079 0.000000 2.733125 3.638829 3.590966 2.850340 3.317288 3.672636 1.899414 2.390365 2.677676 3.854836 4.707732 3.258265 3.671222 4.327697 3.287018 1.414970 2.302693 0.000000 3.266580 3.572738 3.201582 4.945651 5.365441 4.134496 4.070846 2.349548 2.643548 2.855443 3.354303 1.919629 4.692958 5.342133 4.764721 1.406522 2.309993 2.300134 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.9821,.7094,-1.0389;-1.5895,2.1038,-.1019;-2.3324,1.5436,.2267;2.837,.3334,1.5157;3.5031,-.3622,1.5878;-1.2293,2.5449,.6786;1.9854,-.1342,1.5182;.0323,.3293,-.9766;-.5936,1.061,-.6193;-3.4394,.2361,.6484;-4.2296,.2441,.0935;-2.8912,-.4854,.2994;2.4463,1.1881,-1.0493;2.5002,2.1506,-1.1127;2.7291,.9601,-.1319;-.0553,-.9762,-.2443;.8557,-1.8565,-.8214;.246,-.7885,1.1255;-1.3729,-1.4525,-.3675; 1.3810813 0.7275863 0.6229940 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107090541776 -707.107090542 1 7.048364413390e+02 -2.793162900040e+03 8.237560582944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D+01 1.17D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.63D+00 1.67D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D-02 2.67D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.21D-05 1.24D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 4.48D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-10 1.63D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.88D-13 4.47D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.44D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.226 0.457 69.231 -0.783 -0.318 65.889 71.068 0.221 65.784 -0.277 0.328 62.585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2478.100S Fri Apr 21 22:42:58 2023 -24.65733 -24.65557 -24.65150 -19.16893 -19.13841 -19.13788 -19.13539 -19.13482 -6.87475 -1.21259 -1.16952 -1.16687 -1.06877 -1.03194 -1.02834 -1.01732 -1.01475 -0.59716 -0.58750 -0.55096 -0.54723 -0.54363 -0.53990 -0.53024 -0.51257 -0.50410 -0.44218 -0.43332 -0.43237 -0.41888 -0.41406 -0.40818 -0.40529 -0.39469 -0.38845 -0.37985 -0.37427 -0.33952 -0.33742 -0.33229 -0.33197 -0.00467 0.01778 0.02792 0.03482 0.07179 0.07660 0.09030 0.10468 0.12143 0.13067 0.13861 0.14010 0.15473 0.15625 0.16321 0.16773 0.17316 0.18254 0.18949 0.19022 0.19758 0.21073 0.21814 0.22788 0.23614 0.24413 0.25061 0.25611 0.26393 0.27083 0.27329 0.27866 0.28225 0.29054 0.30193 0.30826 0.31602 0.33011 0.33344 0.34434 0.35488 0.36573 0.37955 0.38853 0.41136 0.42546 0.44426 0.47457 0.48897 0.49893 0.50354 0.51772 0.51971 0.52892 0.53765 0.55213 0.56173 0.57852 0.58431 0.64177 0.65041 0.65933 0.69121 0.75167 0.91800 0.93317 0.95728 0.95971 0.96630 0.97659 0.99236 0.99875 1.01815 1.01994 1.02373 1.06922 1.07780 1.08913 1.09352 1.10017 1.14339 1.22221 1.23169 1.24446 1.25659 1.28307 1.29609 1.30322 1.31996 1.33624 1.34379 1.35487 1.36425 1.37024 1.37830 1.38734 1.39766 1.40731 1.41061 1.42800 1.45054 1.46188 1.48910 1.50199 1.55822 1.56213 1.58313 1.59263 1.60844 1.62931 1.64461 1.71076 1.72746 1.74362 1.76464 1.81105 1.84659 1.96482 1.98047 2.00310 2.00827 2.01386 2.02487 2.06312 2.07640 2.19873 2.20295 2.25974 2.27430 2.31016 2.34130 2.36557 2.38932 2.41725 2.59671 2.59738 2.63062 2.64206 2.67981 2.69762 2.71924 2.74675 2.83207 2.86931 3.07808 3.08194 3.09486 3.10757 3.13736 3.16025 3.16222 3.17664 3.23439 3.25285 3.29428 3.29888 3.32346 3.32480 3.44712 3.61123 3.65242 3.69748 3.70230 3.76090 3.76896 3.79041 3.80101 3.80428 3.83031 3.84041 3.87161 3.88338 3.88866 3.89853 3.91215 3.91959 3.95097 3.96663 4.07947 4.23607 4.25168 4.37369 4.63423 4.64919 4.97067 4.99048 4.99655 5.00361 5.08280 5.34333 5.36202 5.39017 5.39319 5.52304 5.61600 5.61808 5.64293 5.64642 5.75525 6.29253 6.31443 6.33868 6.36638 6.42280 6.43906 6.48328 6.59690 6.64111 14.53131 49.85895 49.86327 49.88261 49.90949 49.94837 66.81885 66.83541 66.83980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576117 -0.726817 0.423266 -0.655833 0.322389 0.323160 0.323610 -0.884931 0.586822 -0.665996 0.326166 0.333760 -0.728351 0.328238 0.419692 0.928207 -0.407192 -0.406153 -0.416154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.019609 -0.009835 0.278009 -0.006070 0.019579 0.928207 -0.407192 -0.406153 -0.416154 0.00000 6.29441518e-02 2.22899565e+00 3.46696153e-01 7.52258784e+01 4.56754327e-01 6.92309334e+01 -7.83059741e-01 -3.18040465e-01 6.58888537e+01 -15.6584 -0.0007 -0.0004 -0.0003 5.9935 16.4152 23.6883 31.6222 46.1158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0579 31.0256 45.4252 75.7067 92.6237 104.4854 138.2481 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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) 0 1-A -707.1070905 2.022E-9 2.111E-5 0.1352805 0.1514526 -706.955638 -706.9546938 -707.0159348 -4.4290541,3.4561856,0.9728685,1.1481087,5.0228046,-7.757306 C01 [X(B1F3H10O5)] 0.8868496 1.3805224 1.54927 0.8077044 -0.3823425 0.4573606 -0.3894059 0.6553905 -0.4407223 0.4628934 -0.4410844 0.9640844 -0.8729203 0.0791506 -0.2493021 0.0820685 -1.2877936 -0.0599106 -0.2125349 -0.109288 -0.8591286 0.752015 -0.0536401 0.3512643 -0.0545123 0.4292903 -0.074422 0.3788422 -0.0852838 0.6645877 -0.9865639 0.0150135 0.1755674 0.0139465 -0.7452409 0.1333371 0.1575968 0.1352801 -0.8842421 0.3854219 -0.0605462 -0.0356534 -0.0238964 0.3423852 -0.0171709 -0.0454928 -0.0507071 0.405256 0.3527953 0.0327365 0.070469 0.0306868 0.4168933 -0.0010771 0.0188613 0.0101027 0.3635227 0.4037377 -0.0685397 0.0353236 -0.0818377 0.4509058 -0.1556395 0.0122383 -0.1215946 0.58555 -1.3044701 0.031035 -0.3688489 0.0227875 -1.5644841 -0.0134875 -0.3394482 -0.0318394 -1.0286765 0.3796983 -0.1778473 -0.0848401 -0.1577386 1.5986532 0.292825 -0.0836115 0.3336427 0.4642783 -1.0192585 0.0543815 -0.193033 0.0380564 -0.8612851 0.037915 -0.2071016 0.0260687 -0.7226606 0.4279979 -0.008272 0.0245726 -0.0054863 0.4013977 -0.0212719 0.0256883 0.0296227 0.2981207 0.4590071 -0.0592518 0.0235559 -0.074191 0.650709 -0.0201898 0.0139952 -0.0195704 0.3218836 -1.1659326 0.0763722 -0.0642607 0.0848868 -0.9235074 0.2909158 -0.0389123 0.31342 -0.9252778 0.4218596 -0.016793 0.0178128 -0.0281671 0.3925253 -0.0164161 -0.0278969 -0.0416059 0.3205377 0.8873178 0.1740584 -0.2624174 0.1763835 0.4862203 -0.1251065 -0.2395663 -0.1111923 0.4639349 2.3411224 0.070402 0.0399406 0.05309 2.3178448 0.0645478 0.0559135 -0.0634034 2.3457633 -0.6226285 0.1308189 0.0351882 0.1222575 -1.2164662 -0.2245934 0.0317279 -0.1825354 -0.6558264 -0.8933789 -0.0432817 0.2866085 -0.0132106 -0.6327395 0.0858094 0.2955215 0.1223141 -1.1326901 -0.7535245 0.2065455 -0.2593079 0.2042823 -0.9106985 0.2646575 -0.2587141 0.2876538 -0.9890173 68.79874|-1.9142636|72.4010989|3.153821|-2.3967488|69.1458267 0.000003577 -0.000019621 0.000014827 0.000007678 -0.000001558 -0.000028025 0.000010850 -0.000016426 -0.000004538 0.000032878 -0.000020585 0.000015370 0.000000046 0.000031885 0.000040002 0.000021263 0.000006083 -0.000021219 0.000021116 0.000024255 0.000021291 0.000008602 0.000028844 -0.000013619 -0.000009709 -0.000012141 -0.000029258 -0.000007141 0.000005182 -0.000003256 -0.000026150 -0.000015249 -0.000015810 -0.000003237 -0.000008583 0.000007454 0.000020178 -0.000030836 -0.000033829 0.000005136 0.000021938 -0.000026500 -0.000001399 0.000030361 0.000010126 -0.000024940 -0.000054591 0.000038821 -0.000029796 0.000012947 0.000028489 0.000005610 0.000013216 -0.000003105 -0.000034563 0.000004878 0.000002778 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2688;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2689;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF11 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.4713376016 19 19 19 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) -0.0177917212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071699 0.000000 3.644683 0.986800 0.000000 3.179311 5.034370 5.463460 0.000000 3.795223 5.905184 6.287979 0.965813 0.000000 3.348033 0.966182 1.556833 4.703897 5.627986 0.000000 2.873495 4.518087 4.809009 0.971599 1.536362 4.268139 0.000000 1.024942 2.558090 2.917892 3.752083 4.370521 3.039743 3.202102 0.000000 1.668071 1.531969 1.993040 4.105698 4.866233 2.071412 3.556487 1.026971 0.000000 4.756130 2.733797 1.764341 6.336828 7.031318 3.196287 5.506543 3.834296 3.222790 0.000000 5.353587 3.235324 2.303484 7.208927 7.899151 3.826025 6.387448 4.394997 3.794249 0.965673 0.000000 4.268586 2.925666 2.105808 5.912897 6.524005 3.476868 5.038823 3.292176 2.917942 0.971046 1.538173 0.000000 1.540470 4.245341 4.958844 2.731750 3.236547 4.282065 2.924576 2.563231 3.072715 6.199158 6.838459 5.753944 0.000000 2.094548 4.212956 5.051367 3.213081 3.822692 4.156092 3.522344 3.070203 3.316918 6.484246 7.097886 6.165160 0.966040 0.000000 1.984274 4.467509 5.107616 1.766107 2.303368 4.340187 2.115109 2.895527 3.359718 6.259659 6.999082 5.819183 0.986673 1.559296 0.000000 2.132731 3.443863 3.428773 3.630127 4.049174 3.824669 2.824785 1.499399 2.140198 3.703900 4.362148 2.928967 3.404381 4.130491 3.393281 0.000000 2.578165 4.709605 4.777368 3.766061 3.878935 5.096040 3.117050 2.340921 3.263893 4.998712 5.577614 4.144285 3.442616 4.341188 3.452279 1.392079 0.000000 2.733125 3.638829 3.590966 2.850340 3.317288 3.672636 1.899414 2.390365 2.677676 3.854836 4.707732 3.258265 3.671222 4.327697 3.287018 1.414970 2.302693 0.000000 3.266580 3.572738 3.201582 4.945651 5.365441 4.134496 4.070846 2.349548 2.643548 2.855443 3.354303 1.919629 4.692958 5.342133 4.764721 1.406522 2.309993 2.300134 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.9821,.7094,-1.0389;-1.5895,2.1038,-.1019;-2.3324,1.5436,.2267;2.837,.3334,1.5157;3.5031,-.3622,1.5878;-1.2293,2.5449,.6786;1.9854,-.1342,1.5182;.0323,.3293,-.9766;-.5936,1.061,-.6193;-3.4394,.2361,.6484;-4.2296,.2441,.0935;-2.8912,-.4854,.2994;2.4463,1.1881,-1.0493;2.5002,2.1506,-1.1127;2.7291,.9601,-.1319;-.0553,-.9762,-.2443;.8557,-1.8565,-.8214;.246,-.7885,1.1255;-1.3729,-1.4525,-.3675; 1.3810813 0.7275863 0.6229940 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107090541790 -707.107090542 1 7.048364454371e+02 -2.793162901818e+03 8.237560559740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT55.600S Fri Apr 21 22:43:05 2023 -24.65733 -24.65557 -24.65150 -19.16893 -19.13841 -19.13788 -19.13539 -19.13482 -6.87475 -1.21259 -1.16952 -1.16687 -1.06877 -1.03194 -1.02834 -1.01732 -1.01475 -0.59716 -0.58750 -0.55096 -0.54723 -0.54363 -0.53990 -0.53024 -0.51257 -0.50410 -0.44218 -0.43332 -0.43237 -0.41888 -0.41406 -0.40818 -0.40529 -0.39469 -0.38845 -0.37985 -0.37427 -0.33952 -0.33742 -0.33229 -0.33197 -0.00467 0.01778 0.02792 0.03482 0.07179 0.07660 0.09030 0.10468 0.12143 0.13067 0.13861 0.14010 0.15473 0.15625 0.16321 0.16773 0.17316 0.18254 0.18949 0.19022 0.19758 0.21073 0.21814 0.22788 0.23614 0.24413 0.25061 0.25611 0.26393 0.27083 0.27329 0.27866 0.28225 0.29054 0.30193 0.30826 0.31602 0.33011 0.33344 0.34434 0.35488 0.36573 0.37955 0.38853 0.41136 0.42546 0.44426 0.47457 0.48897 0.49893 0.50354 0.51772 0.51971 0.52892 0.53765 0.55213 0.56173 0.57852 0.58431 0.64177 0.65041 0.65933 0.69121 0.75167 0.91800 0.93317 0.95728 0.95971 0.96630 0.97659 0.99236 0.99875 1.01815 1.01994 1.02373 1.06922 1.07780 1.08913 1.09352 1.10017 1.14339 1.22221 1.23169 1.24446 1.25659 1.28307 1.29609 1.30322 1.31996 1.33624 1.34379 1.35487 1.36425 1.37024 1.37830 1.38734 1.39766 1.40731 1.41061 1.42800 1.45054 1.46188 1.48910 1.50199 1.55822 1.56213 1.58313 1.59263 1.60844 1.62931 1.64461 1.71076 1.72746 1.74362 1.76464 1.81105 1.84659 1.96482 1.98047 2.00310 2.00827 2.01386 2.02487 2.06312 2.07640 2.19873 2.20295 2.25974 2.27430 2.31016 2.34130 2.36557 2.38932 2.41725 2.59671 2.59738 2.63062 2.64206 2.67981 2.69762 2.71924 2.74675 2.83207 2.86931 3.07808 3.08194 3.09486 3.10757 3.13736 3.16025 3.16222 3.17664 3.23439 3.25285 3.29428 3.29888 3.32346 3.32480 3.44712 3.61123 3.65242 3.69748 3.70230 3.76090 3.76896 3.79041 3.80101 3.80428 3.83031 3.84041 3.87161 3.88338 3.88866 3.89853 3.91215 3.91959 3.95097 3.96663 4.07947 4.23607 4.25168 4.37369 4.63423 4.64919 4.97067 4.99048 4.99655 5.00361 5.08280 5.34333 5.36202 5.39017 5.39319 5.52304 5.61600 5.61808 5.64293 5.64642 5.75525 6.29253 6.31443 6.33868 6.36638 6.42280 6.43906 6.48328 6.59690 6.64111 14.53131 49.85895 49.86327 49.88261 49.90949 49.94836 66.81885 66.83541 66.83980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576118 -0.726817 0.423266 -0.655833 0.322389 0.323160 0.323610 -0.884931 0.586823 -0.665996 0.326166 0.333760 -0.728351 0.328238 0.419692 0.928207 -0.407193 -0.406153 -0.416154 -0.00000 0.1600 5.6655 0.8812 5.7359 -38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943 12.5295 -1.9293 -10.6003 1.2484 6.2149 -3.0943 -25.8836 30.8004 -1.4504 15.9758 -5.1021 -4.8247 0.8128 -0.5969 9.6271 -20.7616 -898.7581 -503.2525 -330.8449 -34.1591 139.6109 53.9964 1.8439 8.9053 -8.9516 -283.8041 -310.5054 -134.1297 -39.2070 -32.6589 -15.5577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070905 RMSD=1.681e-09 Dipole=0.8868494,1.3805224,1.5492704 Quadrupole=-4.4290542,3.4561867,0.9728675,1.1481081,5.0228056,-7.7573057 PG=C01 [X(B1F3H10O5)] 0 1.5895130334 -0.3858434672 0.1612643816 0 0.6501465429 2.5383718016 0.2047270958 0 -0.1573892307 2.7781188603 -0.3092589 0 0.0581142197 -1.9044845119 2.4971936011 0 -0.1155947207 -2.8544763623 2.4855224504 0 0.3920048124 2.5853378403 1.1346005597 0 -0.4855967299 -1.5416999626 1.7783267947 0 1.0086234661 0.1117231028 -0.521011737 0 0.8787346208 1.07899763 -0.2013567413 0 -1.5484095638 2.8325010064 -1.3932353187 0 -1.3912460037 3.4150928679 -2.1471657199 0 -1.4474287555 1.9321339086 -1.7426241196 0 2.363296394 -1.2153655496 1.2034738267 0 2.9226226136 -0.652664023 1.7546123594 0 1.6294159642 -1.5232909219 1.7866763337 0 -0.2613751168 -0.6018790974 -0.8760792131 0 0.0665060293 -1.8965257669 -1.2688495663 0 -1.1311564837 -0.6344541478 0.2395188163 0 -0.8770892943 0.1080456791 -1.9226005459 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2689;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF11 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 557.4713376016 19 19 19 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) -0.0177917212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071699 0.000000 3.644683 0.986800 0.000000 3.179311 5.034370 5.463460 0.000000 3.795223 5.905184 6.287979 0.965813 0.000000 3.348033 0.966182 1.556833 4.703897 5.627986 0.000000 2.873495 4.518087 4.809009 0.971599 1.536362 4.268139 0.000000 1.024942 2.558090 2.917892 3.752083 4.370521 3.039743 3.202102 0.000000 1.668071 1.531969 1.993040 4.105698 4.866233 2.071412 3.556487 1.026971 0.000000 4.756130 2.733797 1.764341 6.336828 7.031318 3.196287 5.506543 3.834296 3.222790 0.000000 5.353587 3.235324 2.303484 7.208927 7.899151 3.826025 6.387448 4.394997 3.794249 0.965673 0.000000 4.268586 2.925666 2.105808 5.912897 6.524005 3.476868 5.038823 3.292176 2.917942 0.971046 1.538173 0.000000 1.540470 4.245341 4.958844 2.731750 3.236547 4.282065 2.924576 2.563231 3.072715 6.199158 6.838459 5.753944 0.000000 2.094548 4.212956 5.051367 3.213081 3.822692 4.156092 3.522344 3.070203 3.316918 6.484246 7.097886 6.165160 0.966040 0.000000 1.984274 4.467509 5.107616 1.766107 2.303368 4.340187 2.115109 2.895527 3.359718 6.259659 6.999082 5.819183 0.986673 1.559296 0.000000 2.132731 3.443863 3.428773 3.630127 4.049174 3.824669 2.824785 1.499399 2.140198 3.703900 4.362148 2.928967 3.404381 4.130491 3.393281 0.000000 2.578165 4.709605 4.777368 3.766061 3.878935 5.096040 3.117050 2.340921 3.263893 4.998712 5.577614 4.144285 3.442616 4.341188 3.452279 1.392079 0.000000 2.733125 3.638829 3.590966 2.850340 3.317288 3.672636 1.899414 2.390365 2.677676 3.854836 4.707732 3.258265 3.671222 4.327697 3.287018 1.414970 2.302693 0.000000 3.266580 3.572738 3.201582 4.945651 5.365441 4.134496 4.070846 2.349548 2.643548 2.855443 3.354303 1.919629 4.692958 5.342133 4.764721 1.406522 2.309993 2.300134 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.9821,.7094,-1.0389;-1.5895,2.1038,-.1019;-2.3324,1.5436,.2267;2.837,.3334,1.5157;3.5031,-.3622,1.5878;-1.2293,2.5449,.6786;1.9854,-.1342,1.5182;.0323,.3293,-.9766;-.5936,1.061,-.6193;-3.4394,.2361,.6484;-4.2296,.2441,.0935;-2.8912,-.4854,.2994;2.4463,1.1881,-1.0493;2.5002,2.1506,-1.1127;2.7291,.9601,-.1319;-.0553,-.9762,-.2443;.8557,-1.8565,-.8214;.246,-.7885,1.1255;-1.3729,-1.4525,-.3675; 1.3810813 0.7275863 0.6229940 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= 258 RedAO= T EigKep= 2.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107090541790 -707.107090542 1 7.048364454371e+02 -2.793162901818e+03 8.237560559740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9951 155.07 0.0693 0.000 40 42 -0.14461 41 42 0.63246 41 43 0.23849 -706.813274348 2 Singlet-A 8.0357 154.29 0.0761 0.000 40 42 0.61708 40 43 -0.28341 41 42 0.14698 3 Singlet-A 8.1644 151.86 0.1001 0.000 38 42 -0.11605 38 43 0.14159 39 42 0.65651 39 44 0.10151 4 Singlet-A 8.2201 150.83 0.0136 0.000 38 42 0.65930 39 42 0.11152 39 43 0.16210 5 Singlet-A 8.7753 141.29 0.0121 0.000 40 42 0.29314 40 43 0.59356 41 43 0.16589 6 Singlet-A 8.8135 140.68 0.0166 0.000 40 43 -0.16908 41 42 -0.25319 41 43 0.61120 7 Singlet-A 8.9634 138.32 0.0030 0.000 37 42 -0.22866 38 42 -0.16676 39 43 0.61934 8 Singlet-A 9.0213 137.44 0.0029 0.000 38 43 0.65625 39 42 -0.16679 9 Singlet-A 9.1443 135.59 0.0241 0.000 37 42 0.24567 38 44 -0.16919 39 43 0.18644 39 44 0.12270 40 44 0.42257 41 44 0.38776 10 Singlet-A 9.1592 135.37 0.0022 0.000 38 43 0.14684 40 44 -0.43308 41 44 0.47995 41 45 -0.16787 11 Singlet-A 9.1908 134.90 0.0080 0.000 37 42 0.54273 38 44 -0.17531 39 43 0.16773 40 44 -0.28112 41 44 -0.21065 12 Singlet-A 9.2466 134.09 0.0173 0.000 37 42 -0.14131 39 44 0.61835 39 45 -0.12858 40 44 -0.13792 13 Singlet-A 9.2978 133.35 0.0078 0.000 36 42 -0.22677 37 42 0.17553 38 44 0.46721 41 45 -0.36370 14 Singlet-A 9.3024 133.28 0.0013 0.000 36 42 0.21567 37 42 0.18095 38 44 0.36888 39 45 -0.15069 41 44 0.18970 41 45 0.41989 15 Singlet-A 9.3463 132.66 0.0028 0.000 36 42 0.60553 40 45 0.14116 41 45 -0.25968 16 Singlet-A 9.3789 132.19 0.0009 0.000 39 45 0.17426 40 45 0.63524 41 45 0.19490 17 Singlet-A 9.4092 131.77 0.0093 0.000 38 44 0.18575 38 45 0.25972 39 44 0.16531 39 45 0.54867 40 45 -0.20351 18 Singlet-A 9.4902 130.64 0.0033 0.000 38 45 0.62150 39 45 -0.28807 19 Singlet-A 9.5780 129.45 0.0096 0.000 35 42 0.65427 20 Singlet-A 9.7211 127.54 0.0057 0.000 34 42 0.65286 34 43 0.10909 35 43 -0.12131 PT2236.700S Fri Apr 21 22:47:45 2023 -24.65733 -24.65557 -24.65150 -19.16893 -19.13841 -19.13788 -19.13539 -19.13482 -6.87475 -1.21259 -1.16952 -1.16687 -1.06877 -1.03194 -1.02834 -1.01732 -1.01475 -0.59716 -0.58750 -0.55096 -0.54723 -0.54363 -0.53990 -0.53024 -0.51257 -0.50410 -0.44218 -0.43332 -0.43237 -0.41888 -0.41406 -0.40818 -0.40529 -0.39469 -0.38845 -0.37985 -0.37427 -0.33952 -0.33742 -0.33229 -0.33197 -0.00467 0.01778 0.02792 0.03482 0.07179 0.07660 0.09030 0.10468 0.12143 0.13067 0.13861 0.14010 0.15473 0.15625 0.16321 0.16773 0.17316 0.18254 0.18949 0.19022 0.19758 0.21073 0.21814 0.22788 0.23614 0.24413 0.25061 0.25611 0.26393 0.27083 0.27329 0.27866 0.28225 0.29054 0.30193 0.30826 0.31602 0.33011 0.33344 0.34434 0.35488 0.36573 0.37955 0.38853 0.41136 0.42546 0.44426 0.47457 0.48897 0.49893 0.50354 0.51772 0.51971 0.52892 0.53765 0.55213 0.56173 0.57852 0.58431 0.64177 0.65041 0.65933 0.69121 0.75167 0.91800 0.93317 0.95728 0.95971 0.96630 0.97659 0.99236 0.99875 1.01815 1.01994 1.02373 1.06922 1.07780 1.08913 1.09352 1.10017 1.14339 1.22221 1.23169 1.24446 1.25659 1.28307 1.29609 1.30322 1.31996 1.33624 1.34379 1.35487 1.36425 1.37024 1.37830 1.38734 1.39766 1.40731 1.41061 1.42800 1.45054 1.46188 1.48910 1.50199 1.55822 1.56213 1.58313 1.59263 1.60844 1.62931 1.64461 1.71076 1.72746 1.74362 1.76464 1.81105 1.84659 1.96482 1.98047 2.00310 2.00827 2.01386 2.02487 2.06312 2.07640 2.19873 2.20295 2.25974 2.27430 2.31016 2.34130 2.36557 2.38932 2.41725 2.59671 2.59738 2.63062 2.64206 2.67981 2.69762 2.71924 2.74675 2.83207 2.86931 3.07808 3.08194 3.09486 3.10757 3.13736 3.16025 3.16222 3.17664 3.23439 3.25285 3.29428 3.29888 3.32346 3.32480 3.44712 3.61123 3.65242 3.69748 3.70230 3.76090 3.76896 3.79041 3.80101 3.80428 3.83031 3.84041 3.87161 3.88338 3.88866 3.89853 3.91215 3.91959 3.95097 3.96663 4.07947 4.23607 4.25168 4.37369 4.63423 4.64919 4.97067 4.99048 4.99655 5.00361 5.08280 5.34333 5.36202 5.39017 5.39319 5.52304 5.61600 5.61808 5.64293 5.64642 5.75525 6.29253 6.31443 6.33868 6.36638 6.42280 6.43906 6.48328 6.59690 6.64111 14.53131 49.85895 49.86327 49.88261 49.90949 49.94836 66.81885 66.83541 66.83980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.576118 -0.726817 0.423266 -0.655833 0.322389 0.323160 0.323610 -0.884931 0.586823 -0.665996 0.326166 0.333760 -0.728351 0.328238 0.419692 0.928207 -0.407193 -0.406153 -0.416154 -0.00000 0.1600 5.6655 0.8812 5.7359 -38.8670 -53.3258 -61.9968 1.2484 6.2149 -3.0943 12.5295 -1.9293 -10.6003 1.2484 6.2149 -3.0943 -25.8836 30.8004 -1.4504 15.9758 -5.1021 -4.8247 0.8128 -0.5969 9.6271 -20.7616 -898.7581 -503.2525 -330.8449 -34.1591 139.6109 53.9964 1.8439 8.9053 -8.9516 -283.8041 -310.5054 -134.1297 -39.2070 -32.6589 -15.5577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1070905 RMSD=1.681e-09 PG=C01 [X(B1F3H10O5)] 0 1.5895130334 -0.3858434672 0.1612643816 0 0.6501465429 2.5383718016 0.2047270958 0 -0.1573892307 2.7781188603 -0.3092589 0 0.0581142197 -1.9044845119 2.4971936011 0 -0.1155947207 -2.8544763623 2.4855224504 0 0.3920048124 2.5853378403 1.1346005597 0 -0.4855967299 -1.5416999626 1.7783267947 0 1.0086234661 0.1117231028 -0.521011737 0 0.8787346208 1.07899763 -0.2013567413 0 -1.5484095638 2.8325010064 -1.3932353187 0 -1.3912460037 3.4150928679 -2.1471657199 0 -1.4474287555 1.9321339086 -1.7426241196 0 2.363296394 -1.2153655496 1.2034738267 0 2.9226226136 -0.652664023 1.7546123594 0 1.6294159642 -1.5232909219 1.7866763337 0 -0.2613751168 -0.6018790974 -0.8760792131 0 0.0665060293 -1.8965257669 -1.2688495663 0 -1.1311564837 -0.6344541478 0.2395188163 0 -0.8770892943 0.1080456791 -1.9226005459 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5895,-.3858,.1613;.6501,2.5384,.2047;-.1574,2.7781,-.3093;.0581,-1.9045,2.4972;-.1156,-2.8545,2.4855;.392,2.5853,1.1346;-.4856,-1.5417,1.7783;1.0086,.1117,-.521;.8787,1.079,-.2014;-1.5484,2.8325,-1.3932;-1.3912,3.4151,-2.1472;-1.4474,1.9321,-1.7426;2.3633,-1.2154,1.2035;2.9226,-.6527,1.7546;1.6294,-1.5233,1.7867;-.2614,-.6019,-.8761;.0665,-1.8965,-1.2689;-1.1312,-.6345,.2395;-.8771,.108,-1.9226; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF11 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 557.4713376016 19 19 19 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) -0.0177917212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.071699 0.000000 3.644683 0.986800 0.000000 3.179311 5.034370 5.463460 0.000000 3.795223 5.905184 6.287979 0.965813 0.000000 3.348033 0.966182 1.556833 4.703897 5.627986 0.000000 2.873495 4.518087 4.809009 0.971599 1.536362 4.268139 0.000000 1.024942 2.558090 2.917892 3.752083 4.370521 3.039743 3.202102 0.000000 1.668071 1.531969 1.993040 4.105698 4.866233 2.071412 3.556487 1.026971 0.000000 4.756130 2.733797 1.764341 6.336828 7.031318 3.196287 5.506543 3.834296 3.222790 0.000000 5.353587 3.235324 2.303484 7.208927 7.899151 3.826025 6.387448 4.394997 3.794249 0.965673 0.000000 4.268586 2.925666 2.105808 5.912897 6.524005 3.476868 5.038823 3.292176 2.917942 0.971046 1.538173 0.000000 1.540470 4.245341 4.958844 2.731750 3.236547 4.282065 2.924576 2.563231 3.072715 6.199158 6.838459 5.753944 0.000000 2.094548 4.212956 5.051367 3.213081 3.822692 4.156092 3.522344 3.070203 3.316918 6.484246 7.097886 6.165160 0.966040 0.000000 1.984274 4.467509 5.107616 1.766107 2.303368 4.340187 2.115109 2.895527 3.359718 6.259659 6.999082 5.819183 0.986673 1.559296 0.000000 2.132731 3.443863 3.428773 3.630127 4.049174 3.824669 2.824785 1.499399 2.140198 3.703900 4.362148 2.928967 3.404381 4.130491 3.393281 0.000000 2.578165 4.709605 4.777368 3.766061 3.878935 5.096040 3.117050 2.340921 3.263893 4.998712 5.577614 4.144285 3.442616 4.341188 3.452279 1.392079 0.000000 2.733125 3.638829 3.590966 2.850340 3.317288 3.672636 1.899414 2.390365 2.677676 3.854836 4.707732 3.258265 3.671222 4.327697 3.287018 1.414970 2.302693 0.000000 3.266580 3.572738 3.201582 4.945651 5.365441 4.134496 4.070846 2.349548 2.643548 2.855443 3.354303 1.919629 4.692958 5.342133 4.764721 1.406522 2.309993 2.300134 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.9821,.7094,-1.0389;-1.5895,2.1038,-.1019;-2.3324,1.5436,.2267;2.837,.3334,1.5157;3.5031,-.3622,1.5878;-1.2293,2.5449,.6786;1.9854,-.1342,1.5182;.0323,.3293,-.9766;-.5936,1.061,-.6193;-3.4394,.2361,.6484;-4.2296,.2441,.0935;-2.8912,-.4854,.2994;2.4463,1.1881,-1.0493;2.5002,2.1506,-1.1127;2.7291,.9601,-.1319;-.0553,-.9762,-.2443;.8557,-1.8565,-.8214;.246,-.7885,1.1255;-1.3729,-1.4525,-.3675; 1.3810813 0.7275863 0.6229940 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= 441 RedAO= T EigKep= 5.25D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.110901793084 -707.143179763763 -0.032277970678 -707.143333863019 -0.000154099256 -707.143490183765 -0.000156320746 -707.143499172159 -0.000008988394 -707.143499942368 -0.000000770209 -707.143499973518 -0.000000031150 -707.143499982155 -0.000000008637 -707.143499982173 -0.000000000018 -707.143499982221 -0.000000000048 -707.143499982 10 7.047342567164e+02 -2.793361634920e+03 8.240205683568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT940.200S Fri Apr 21 22:49:43 2023 -24.65533 -24.65350 -24.64940 -19.16668 -19.13801 -19.13748 -19.13509 -19.13450 -6.86413 -1.20859 -1.16628 -1.16355 -1.06639 -1.03074 -1.02701 -1.01606 -1.01339 -0.59360 -0.58519 -0.54907 -0.54574 -0.54168 -0.53839 -0.52796 -0.50961 -0.50121 -0.44142 -0.43232 -0.43106 -0.41827 -0.41340 -0.40754 -0.40476 -0.39418 -0.38808 -0.37908 -0.37368 -0.33941 -0.33735 -0.33251 -0.33216 -0.00521 0.01703 0.02733 0.03381 0.06948 0.07480 0.08755 0.10152 0.11806 0.12793 0.13636 0.13753 0.15193 0.15341 0.16144 0.16384 0.17107 0.17820 0.18503 0.18618 0.19025 0.20723 0.20981 0.22228 0.23378 0.23619 0.24592 0.24950 0.25273 0.25705 0.26407 0.26998 0.27734 0.28458 0.28682 0.29587 0.30383 0.31476 0.31802 0.33673 0.34743 0.35239 0.36502 0.37816 0.39098 0.40880 0.41418 0.42673 0.44413 0.45626 0.46667 0.48409 0.49137 0.49500 0.49908 0.51492 0.52734 0.53190 0.54684 0.55086 0.56411 0.57924 0.60154 0.61253 0.62523 0.63140 0.66844 0.67210 0.67585 0.68973 0.69828 0.70278 0.71048 0.73142 0.76288 0.78178 0.78874 0.79317 0.80895 0.81869 0.82652 0.83993 0.84950 0.86881 0.87226 0.90193 0.92253 0.93770 0.94000 0.95610 0.96494 0.96966 0.98824 1.00701 1.01341 1.02392 1.04151 1.04813 1.05244 1.06093 1.07262 1.08668 1.09587 1.10287 1.11371 1.12279 1.12663 1.15189 1.16641 1.16968 1.18546 1.19629 1.20821 1.22096 1.22730 1.24232 1.25375 1.27533 1.28768 1.29098 1.30628 1.31326 1.31887 1.32023 1.33812 1.34561 1.36093 1.37156 1.37692 1.39753 1.40973 1.41247 1.42769 1.44483 1.45453 1.46848 1.49912 1.51354 1.52595 1.55112 1.55972 1.57145 1.58221 1.59426 1.59894 1.61216 1.62595 1.63050 1.64470 1.66335 1.67579 1.69300 1.71180 1.73233 1.76443 1.77496 1.78817 1.80753 1.81714 1.85826 1.86546 1.90773 1.98874 2.01681 2.03785 2.07652 2.11573 2.15926 2.17366 2.18865 2.24318 2.26634 2.29120 2.30859 2.34253 2.41791 2.51626 2.56201 2.61360 2.65214 2.67122 2.71849 2.74859 2.76554 2.77612 2.78963 2.79425 2.81272 2.82803 2.84078 2.85465 2.97162 3.06148 3.10826 3.12676 3.14881 3.17066 3.17361 3.23708 3.25518 3.28923 3.30501 3.31662 3.33343 3.34909 3.35858 3.36258 3.38198 3.43425 3.45469 3.45536 3.47180 3.48935 3.50106 3.51473 3.53786 3.54357 3.60351 3.65583 3.67952 3.71784 3.73410 3.76935 3.77357 3.81715 4.01041 4.02128 4.03250 4.03731 4.07675 4.09476 4.13889 4.17388 4.19866 4.21405 4.23243 4.27937 4.29386 4.31974 4.33502 4.43774 4.61273 4.62086 4.62293 4.62946 4.63444 4.65532 4.67757 4.69536 4.70256 4.71265 4.72034 4.75201 4.75580 4.77486 4.81083 4.81881 4.83649 4.84598 4.86255 4.89402 4.91751 4.94331 4.96628 4.98864 5.02923 5.03558 5.03778 5.05283 5.07512 5.08903 5.10618 5.13038 5.15238 5.16276 5.18614 5.19401 5.22174 5.25649 5.26990 5.29069 5.30616 5.31265 5.32428 5.35036 5.35333 5.38534 5.40895 5.42668 5.43466 5.45082 5.48849 5.49835 5.54788 5.56664 5.59146 5.59988 5.60358 5.62023 5.65875 5.69387 5.71488 5.72224 5.74962 5.75507 5.79433 5.80845 5.82083 5.89876 5.92056 6.07472 6.40584 6.44250 6.46990 6.48388 6.54342 6.56461 6.63982 6.64290 6.64355 6.65349 6.66651 6.70380 6.72600 6.75254 6.75532 6.78527 6.86188 6.90013 6.91323 6.93592 6.95078 6.95378 6.98494 6.99780 7.00396 7.03229 7.05245 7.07838 7.08705 7.13521 7.16553 7.21932 7.34457 7.35920 7.40132 7.43285 7.44957 7.64141 8.03899 8.04597 14.35541 14.35928 14.37986 14.37997 14.39717 14.40949 14.41785 14.42029 14.43783 14.44217 14.45308 14.46371 14.47101 14.48135 14.57860 14.66803 14.67048 14.67931 14.68449 14.77791 14.94503 15.04274 15.04446 15.07382 15.07605 15.99742 19.32521 19.34462 19.34749 19.36244 19.37542 19.37816 19.39499 19.40280 19.43967 19.45269 19.50272 19.55669 19.58490 19.61225 19.62490 49.99317 50.00067 50.01454 50.02621 50.10313 66.98072 67.06033 67.07148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.645599 -0.782286 0.483982 -0.706081 0.294546 0.292334 0.389983 -1.149968 0.683566 -0.718963 0.296649 0.404131 -0.787665 0.294128 0.488871 1.287922 -0.480957 -0.451186 -0.484603 -0.00000 0.1690 5.7230 0.8347 5.7861 -38.5667 -52.9877 -61.2587 1.2037 5.8841 -3.0160 12.3710 -2.0500 -10.3210 1.2037 5.8841 -3.0160 -24.9350 30.8259 -1.5962 15.5492 -3.8525 -4.1338 0.8850 -0.0646 9.2554 -20.0305 -896.7224 -500.6997 -328.5131 -35.2939 135.2828 52.9097 1.1360 7.2657 -8.3713 -283.2286 -305.5736 -133.1808 -37.4814 -31.1054 -14.4940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435 RMSD=3.066e-09 Dipole=0.9139906,1.3909782,1.5530106 Quadrupole=-4.2613029,3.4102255,0.8510774,0.9664554,4.8962533,-7.5962508 PG=C01 [X(B1F3H10O5)] 0 1.5895130334 -0.3858434672 0.1612643816 0 0.6501465429 2.5383718016 0.2047270958 0 -0.1573892307 2.7781188603 -0.3092589 0 0.0581142197 -1.9044845119 2.4971936011 0 -0.1155947207 -2.8544763623 2.4855224504 0 0.3920048124 2.5853378403 1.1346005597 0 -0.4855967299 -1.5416999626 1.7783267947 0 1.0086234661 0.1117231028 -0.521011737 0 0.8787346208 1.07899763 -0.2013567413 0 -1.5484095638 2.8325010064 -1.3932353187 0 -1.3912460037 3.4150928679 -2.1471657199 0 -1.4474287555 1.9321339086 -1.7426241196 0 2.363296394 -1.2153655496 1.2034738267 0 2.9226226136 -0.652664023 1.7546123594 0 1.6294159642 -1.5232909219 1.7866763337 0 -0.2613751168 -0.6018790974 -0.8760792131 0 0.0665060293 -1.8965257669 -1.2688495663 0 -1.1311564837 -0.6344541478 0.2395188163 0 -0.8770892943 0.1080456791 -1.9226005459