Gaussian 16 GINC-CIBELES2-128 LAMSABHI Optimization 5H2O-BF3/ CONF50 gas 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 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:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3102,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070935/Gau-23874.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070935/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF50/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF50 gas 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 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9939 1.67 1.0024 0.9598 1.4502 1.6126 0.982 0.9612 1.76 1.0414 1.5344 0.9592 0.9664 0.9616 0.9628 1.3731 1.4062 1.3747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 3 3 6 3 3 5 1 1 9 5 5 11 1 1 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 163.6014 106.2577 107.3083 114.6038 105.7954 105.0156 104.436 112.3855 111.1334 116.3499 111.4363 102.5886 104.9162 106.5251 99.7954 104.5773 107.2171 107.7635 106.6486 110.7818 113.6616 110.4618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 2 4 2 2 4 2 3 5 9 3 5 9 4 10 8 4 10 8 16 1 10 16 1 10 -1 -1 -1 -2 -2 -2 171.1522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.1926 176.8284 182.2883 177.802 182.9102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 13 13 8 8 6 6 9 9 3 3 6 6 3 3 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 13 8 8 13 13 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 14 9 16 14 15 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 15 -146.8374 -14.4731 65.0407 -43.4794 49.9282 158.6146 -70.7601 37.9264 163.5588 33.4321 46.5496 -83.5772 147.1615 37.0073 39.2636 -70.8905 166.929 -73.7748 44.8417 -62.7481 56.5481 175.1647 -105.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 560.7365877979 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= 2.61D-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) 0.00044 0.00117 0.00272 0.00410 0.00569 0.00711 0.01013 0.01571 0.02017 0.02279 0.02501 0.03115 0.03593 0.04175 0.04351 0.05382 0.05539 0.06150 0.07050 0.07288 0.08255 0.09576 0.11752 0.11984 0.12661 0.13231 0.13932 0.14253 0.15209 0.15889 0.19541 0.21335 0.23752 0.25992 0.27465 0.31559 0.35942 0.40041 0.43091 0.47022 0.49108 0.50580 0.52408 0.54696 0.54937 0.55182 0.55316 0.55653 0.60455 0.61996 2.69561 -1.33082994e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87235 3.21677 1.88987 1.81851 2.83884 3.14140 1.84976 1.82700 3.44033 1.94505 2.90395 1.81677 1.83664 1.81856 1.83118 2.61241 2.66851 2.62387 2.72170 1.85961 1.82978 2.07280 1.81790 1.82957 1.81180 1.99116 1.94978 2.02771 2.20022 1.78244 1.85860 2.18547 1.67010 1.85972 1.87315 1.88023 1.84860 1.93356 1.98970 1.93244 2.91581 2.78308 3.07844 3.17064 3.16974 3.27799 -2.82893 -0.48528 2.08085 0.07571 0.68525 2.55185 -1.47381 0.39279 2.92197 0.57977 0.86799 -1.47421 -3.13652 1.08399 1.30289 -0.75978 2.79287 -1.40746 0.66108 -1.16457 0.91829 2.98683 -1.91391 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00018 0.00002 0.00001 0.00001 0.00007 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00009 -0.00018 -0.00008 -0.00005 -0.00009 -0.00000 -0.00011 -0.00008 -0.00001 -0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00008 0.00010 0.00012 0.00006 0.00000 -0.00005 -0.00024 0.00010 0.00011 -0.00041 -0.00045 -0.00016 -0.00021 0.00011 0.00032 0.00040 0.00061 0.00007 0.00011 0.00018 0.00023 0.00008 0.00009 0.00007 -0.00017 -0.00016 -0.00019 0.00001 0.00000 -0.00007 0.00000 0.00001 0.00012 0.00008 -0.00000 0.00001 0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00006 -0.00006 0.00001 -0.00010 -0.00010 0.00004 -0.00001 0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00003 -0.00017 0.00001 -0.00001 0.00009 -0.00016 -0.00014 -0.00018 -0.00020 -0.00005 -0.00007 -0.00008 -0.00016 0.00006 -0.00002 -0.00012 0.00001 -0.00014 -0.00001 -0.00002 -0.00004 -0.00001 0.00009 0.00008 0.00010 0.00000 0.00003 -0.00025 0.00002 0.00002 0.00013 0.00015 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00012 -0.00016 -0.00017 -0.00018 -0.00015 -0.00005 -0.00002 -0.00005 -0.00009 0.00002 -0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00007 -0.00014 0.00008 0.00015 -0.00011 0.00002 -0.00006 -0.00016 -0.00006 -0.00003 -0.00059 -0.00065 -0.00021 -0.00028 0.00003 0.00017 0.00046 0.00059 -0.00005 0.00013 0.00005 0.00022 0.00006 0.00005 0.00005 -0.00008 -0.00009 -0.00009 0.00002 1.87239 3.21653 1.88989 1.81853 2.83897 3.14155 1.84977 1.82701 3.44035 1.94505 2.90395 1.81679 1.83666 1.81857 1.83119 2.61246 2.66850 2.62385 2.72183 1.85945 1.82960 2.07262 1.81775 1.82952 1.81179 1.99111 1.94970 2.02774 2.20016 1.78245 1.85854 2.18554 1.67008 1.85968 1.87314 1.88024 1.84859 1.93356 1.98972 1.93245 2.91588 2.78295 3.07852 3.17079 3.16963 3.27801 -2.82899 -0.48544 2.08079 0.07569 0.68466 2.55119 -1.47402 0.39251 2.92200 0.57994 0.86845 -1.47361 -3.13657 1.08412 1.30294 -0.75956 2.79293 -1.40741 0.66113 -1.16465 0.91820 2.98674 -1.91389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.000892 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085478e-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 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9908 1.7022 1.0001 0.9623 1.5023 1.6624 0.9789 0.9668 1.8205 1.0293 1.5367 0.9614 0.9719 0.9623 0.969 1.3824 1.4121 1.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 3 3 6 3 3 5 1 1 9 5 5 11 1 1 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.9422 106.5477 104.8384 118.7625 104.1578 104.8265 103.8088 114.085 111.7142 116.1795 126.0635 102.1265 106.4897 125.2183 95.6895 106.5541 107.3234 107.7295 105.9172 110.7849 114.0012 110.7209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 2 4 2 2 4 3 5 9 3 5 4 10 8 4 10 16 1 10 16 1 -1 -1 -1 -2 -2 167.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 159.459 176.3816 181.664 181.6129 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 13 13 8 8 6 6 9 9 3 3 6 6 3 3 7 7 1 1 1 9 9 9 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 13 13 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 9 16 14 15 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 -162.086 -27.8047 119.2238 4.338 39.2618 146.21 -84.4431 22.5051 167.4163 33.2185 49.7321 -84.4657 -179.7096 62.1081 74.6502 -43.532 160.0194 -80.6414 37.8771 -66.7252 52.614 171.1325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179999374 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:1.9842,-.417,.4319;.163,1.4393,2.0128;-.8357,1.3897,1.9428;-2.4003,1.1958,1.6039;-2.5051,1.4608,.6641;.4117,2.3103,1.6951;-2.5386,.2446,1.6015;1.0213,-.4748,.6716;.705,.3376,1.2411;-2.4134,1.7517,-1.0693;-3.0716,1.2419,-1.5456;-1.5675,1.3488,-1.306;3.4471,-.539,-.3643;3.3755,.0065,-1.1529;3.3822,-1.4433,-.6885;.166,-.8216,-.5542;-1.0801,-1.1703,-.0948;.0957,.3242,-1.3664;.8156,-1.8384,-1.2129; 0.000000 3.043340 0.000000 3.674030 1.002385 0.000000 4.816489 2.607174 1.612638 0.000000 4.871729 2.989722 2.104052 0.981994 0.000000 3.392085 0.959848 1.569969 3.026227 3.208201 0.000000 4.718178 2.982499 2.080289 0.961166 1.535824 3.602781 0.000000 0.993898 2.489892 2.922463 3.920185 4.022718 3.029146 3.749062 0.000000 1.691336 1.450199 1.993193 3.242056 3.449485 2.045349 3.264844 1.041367 0.000000 5.127910 4.029229 3.419436 2.730347 1.760016 3.991856 3.069174 4.448034 4.130549 0.000000 5.676595 4.812936 4.146094 3.220550 2.291664 4.876197 3.344079 4.961362 4.779745 0.959211 0.000000 4.330435 3.743981 3.330417 3.030558 2.184722 3.721328 3.258157 3.733369 3.560065 0.966406 1.526843 0.000000 1.669997 4.511039 5.233006 6.408995 6.362788 4.644634 6.348745 2.638427 3.296190 6.331588 6.860040 5.440224 0.000000 2.151073 4.732365 5.406565 6.509607 6.324437 4.711965 6.528445 3.017083 3.601809 6.046825 6.576167 5.124294 0.961606 0.000000 2.064688 5.096028 5.721858 6.757011 6.702492 5.347334 6.568781 2.891601 3.749982 6.628846 7.042483 5.716306 0.962787 1.522392 0.000000 2.107607 3.420745 3.482540 3.913202 3.718623 3.863699 3.619218 1.534430 2.203948 3.679675 3.965184 2.877552 3.298687 3.368286 3.278509 0.000000 3.199206 3.577399 3.281022 3.197938 3.086894 4.188514 2.647000 2.342491 2.691653 3.356329 3.448079 2.837236 4.578933 4.728369 4.509931 1.373130 0.000000 2.711028 3.559059 3.599042 3.976449 3.489820 3.662872 3.969152 2.376644 2.677728 2.901971 3.302450 1.954352 3.602891 3.302070 3.792715 1.406192 2.287587 0.000000 2.468060 4.644884 4.806865 5.242444 5.043330 5.082423 4.848815 2.335179 3.281687 4.830729 4.970872 3.980683 3.054972 3.155989 2.649229 1.374730 2.300120 2.284477 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:-1.8707,1.0014,-.0318;.8815,2.2901,.1307;1.7109,1.8098,-.1629;2.9089,.8224,-.5993;2.916,.1003,.0662;.9871,2.4594,1.0696;2.6025,.4009,-1.4069;-1.0094,.7898,-.4803;-.2483,1.4461,-.2073;2.5931,-1.1922,1.2164;2.8334,-2.0488,.8577;1.6276,-1.2016,1.2571;-3.3664,.8834,.7015;-3.23,.4076,1.526;-3.7848,.242,.118;-.6864,-.7069,-.3802;.3378,-.9614,-1.2586;-.2875,-.9722,.9419;-1.8474,-1.381,-.6762; 1.4806566 0.7308858 0.6160098 -24.65283 -24.64506 -24.64326 -19.18194 -19.17821 -19.15644 -19.14940 -19.13995 -6.86695 -1.21003 -1.16464 -1.16355 -1.08478 -1.06900 -1.04995 -1.04175 -1.02454 -0.60991 -0.59478 -0.58785 -0.56905 -0.56236 -0.55003 -0.53530 -0.51333 -0.50293 -0.45986 -0.44738 -0.43246 -0.43227 -0.42052 -0.41184 -0.40377 -0.39482 -0.38763 -0.37921 -0.37286 -0.36723 -0.35392 -0.34270 -0.33367 -0.02821 -0.00831 0.01790 0.03004 0.05605 0.06741 0.07292 0.09649 0.10468 0.11373 0.11930 0.13043 0.13976 0.14365 0.14479 0.15309 0.16506 0.16709 0.17057 0.18179 0.19421 0.20103 0.20949 0.22095 0.22866 0.23422 0.24148 0.24826 0.25593 0.26665 0.27324 0.28081 0.28897 0.29708 0.30106 0.30577 0.30992 0.31549 0.33895 0.34829 0.35985 0.37758 0.38029 0.38576 0.41446 0.42555 0.44713 0.47280 0.47518 0.48632 0.49218 0.50483 0.51733 0.52789 0.54014 0.56054 0.56375 0.56819 0.57848 0.61564 0.62952 0.64383 0.65106 0.74311 0.89637 0.90037 0.93260 0.94182 0.94766 0.96240 0.96948 0.98327 0.99493 1.00168 1.02128 1.03292 1.05319 1.07174 1.07745 1.10284 1.15386 1.19906 1.22307 1.24196 1.25167 1.26580 1.27760 1.28909 1.31163 1.33109 1.33449 1.36281 1.36920 1.37140 1.39482 1.40376 1.40636 1.42074 1.43505 1.44629 1.45875 1.46817 1.47922 1.49949 1.51293 1.55928 1.57386 1.59534 1.62124 1.63138 1.64899 1.66320 1.69100 1.73703 1.74002 1.79511 1.88249 1.93507 1.95776 1.97317 2.00324 2.00670 2.01278 2.03163 2.07126 2.10413 2.17408 2.25506 2.25747 2.28523 2.32044 2.36783 2.37527 2.41626 2.53486 2.54751 2.56531 2.62004 2.63626 2.67908 2.71393 2.77897 2.79586 2.83881 3.05870 3.07659 3.08967 3.10349 3.11325 3.13009 3.16177 3.19778 3.22631 3.26487 3.27875 3.28559 3.29961 3.32430 3.42407 3.60840 3.64754 3.67675 3.71034 3.75563 3.77620 3.80047 3.80343 3.81701 3.82484 3.83813 3.84298 3.87056 3.87587 3.89270 3.90478 3.91403 3.96776 3.98715 4.09056 4.26944 4.28539 4.38878 4.63992 4.65827 4.95650 4.97472 4.98002 5.00043 5.05901 5.30519 5.34552 5.37175 5.38676 5.47873 5.55971 5.61445 5.64797 5.65228 5.79254 6.29307 6.32415 6.36571 6.37416 6.42408 6.44724 6.48368 6.59951 6.64196 14.55558 49.84093 49.86655 49.87713 49.92099 49.93640 66.82947 66.83401 66.84969 1-A. -1.2962 0.3674 2.2162 2.5935 -49.5558 -55.9815 -53.4962 -5.1373 -5.0227 2.0395 3.4554 -2.9703 -0.4850 -5.1373 -5.0227 2.0395 -55.4565 -21.6704 1.2914 21.1021 -32.4900 0.3330 -8.0178 9.6557 14.1627 9.5876 -1292.0777 -538.9031 -245.8942 -16.9557 -26.4127 -35.7152 17.4420 -44.9691 13.6885 -320.5472 -248.7569 -124.7639 -3.0078 22.0860 13.1877 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; 0.000000 3.128034 0.000000 3.694874 1.000076 0.000000 4.722240 2.646275 1.662357 0.000000 4.890144 3.008805 2.125462 0.978853 0.000000 3.575904 0.962313 1.573022 3.093554 3.224650 0.000000 4.424744 2.988243 2.126187 0.966806 1.531217 3.612384 0.000000 0.990807 2.525059 2.897083 3.782200 4.007835 3.133817 3.441680 0.000000 1.695131 1.502250 2.006589 3.201226 3.478335 2.138697 3.103623 1.029279 0.000000 5.068502 3.853005 3.306351 2.758383 1.820545 3.740519 3.065121 4.397444 4.032890 0.000000 5.846644 4.810930 4.231396 3.475345 2.509851 4.691961 3.701538 5.196691 4.926658 0.961393 0.000000 4.309673 3.689102 3.304811 3.013401 2.236603 3.659834 3.091588 3.711095 3.519356 0.971909 1.548974 0.000000 1.702244 4.742812 5.366103 6.363146 6.437289 5.045937 6.020808 2.638088 3.376091 6.322971 6.996342 5.457380 0.000000 2.390215 5.178703 5.854996 6.907316 6.882977 5.316481 6.649860 3.330058 3.932699 6.555463 7.195292 5.684979 0.962338 0.000000 2.040510 5.116725 5.592484 6.360189 6.381994 5.480591 5.908052 2.760919 3.661071 6.191929 6.773447 5.273844 0.969017 1.548056 0.000000 2.114190 3.433248 3.425135 3.674253 3.648413 3.950975 3.142851 1.536705 2.194656 3.714955 4.319638 2.898057 3.234569 3.840099 2.892436 0.000000 3.198623 3.597666 3.233724 2.927375 3.046596 4.264431 2.145573 2.353231 2.720889 3.590483 4.128624 3.017384 4.481220 5.169866 4.122241 1.382427 0.000000 2.774545 3.542151 3.517939 3.737030 3.363154 3.729623 3.481316 2.382679 2.648401 2.776176 3.325482 1.833849 3.717932 4.010210 3.450462 1.412112 2.300140 0.000000 2.430406 4.671417 4.766257 5.011025 4.983918 5.183502 4.382374 2.336598 3.270753 4.888027 5.357282 3.994030 2.801744 3.435008 2.100164 1.388490 2.323905 2.304218 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:-1.8391,1.0581,.1197;1.0412,2.2714,.2482;1.7791,1.7459,-.1754;2.7559,.59,-.8633;2.917,-.0489,-.1395;1.2993,2.4174,1.1637;2.1789,.1088,-1.4718;-.9785,.8726,-.3349;-.2049,1.4812,-.0343;2.5928,-1.0889,1.3192;2.9812,-1.9499,1.498;1.6322,-1.2259,1.2628;-3.4258,.7262,.6393;-3.7127,.6882,1.5571;-3.448,-.1831,.3052;-.6758,-.6331,-.3865;.2523,-.8322,-1.3915;-.1452,-1.0083,.8672;-1.8947,-1.2591,-.6113; 1.5269753 0.7198593 0.6351107 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= 2.60D-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 -5.09947292e-01 1.44543517e-01 8.71902854e-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 -0.001930163 0.000036623 0.000538678 0.000128940 0.000025752 0.001882300 -0.000377136 0.001052385 0.000364030 0.000317258 0.001416698 0.001941617 -0.001028593 0.000393932 -0.001583894 0.000916019 0.003098166 0.000192051 -0.001230826 -0.003577753 -0.000239268 0.001986920 0.000240358 0.002067338 0.000940049 -0.002607902 -0.002589073 -0.000483326 0.002437280 0.002923081 -0.002659028 -0.001126328 -0.002590506 0.005196294 -0.002861847 -0.001826544 0.000014211 0.000785651 0.002387964 0.000847221 0.002082780 -0.002812642 0.000254734 -0.003465040 -0.001354759 0.001528497 -0.001577342 0.001880945 -0.008053116 0.000220725 0.003934210 -0.002020616 0.008141756 -0.002676009 0.005652661 -0.004715893 -0.002439517 0.008141756 0.002629056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.066605485901 -707.066606814982 -0.000001329081 -707.066606813116 0.000000001866 -707.066606832221 -0.000000019106 -707.066606832655 -0.000000000434 -707.066606832697 -0.000000000041 -707.066606832713 -0.000000000017 -707.066606833 7 7.049432692176e+02 -2.804543915796e+03 8.294754640059e+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) PT9164S Fri Apr 21 22:34:40 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 0.492421 -0.699062 0.436092 -0.643238 0.410722 0.271753 0.263259 -0.883669 0.572770 -0.597256 0.268983 0.305385 -0.541551 0.277493 0.288544 0.823737 -0.315342 -0.385422 -0.345620 -0.00000 -24.65934 -24.65601 -24.65418 -19.18875 -19.17340 -19.15337 -19.14428 -19.13034 -6.88046 -1.21609 -1.17336 -1.17126 -1.08830 -1.06118 -1.04384 -1.03452 -1.01588 -0.62167 -0.60409 -0.58153 -0.56400 -0.56294 -0.54505 -0.53281 -0.51974 -0.50973 -0.45476 -0.43958 -0.43544 -0.43144 -0.42392 -0.41714 -0.40587 -0.40154 -0.38783 -0.38243 -0.38097 -0.36410 -0.35355 -0.33770 -0.32525 -0.02318 -0.00253 0.02046 0.03463 0.05466 0.07109 0.07332 0.09570 0.10564 0.12356 0.12654 0.13175 0.14237 0.15026 0.15142 0.15996 0.16632 0.17035 0.17243 0.18053 0.19348 0.19777 0.21019 0.21603 0.22543 0.22796 0.24126 0.24657 0.25475 0.26586 0.27860 0.27984 0.28064 0.29462 0.30229 0.31376 0.32446 0.32843 0.33851 0.34727 0.35484 0.36745 0.37274 0.39223 0.40712 0.43131 0.45964 0.46421 0.48119 0.48939 0.49706 0.50653 0.51528 0.52158 0.54165 0.54929 0.56059 0.56715 0.58802 0.61742 0.63085 0.63839 0.66192 0.74316 0.89248 0.90352 0.93674 0.94873 0.96672 0.97086 0.97328 0.98687 0.99209 1.01251 1.01789 1.02872 1.05647 1.06279 1.09137 1.10260 1.14124 1.20808 1.24177 1.24528 1.25292 1.26824 1.28933 1.30650 1.31489 1.33329 1.35299 1.35856 1.36818 1.37393 1.38437 1.38952 1.40662 1.42221 1.42988 1.44601 1.45101 1.46616 1.48920 1.49254 1.50965 1.55346 1.57137 1.58998 1.59728 1.61957 1.64977 1.68266 1.70482 1.72704 1.75551 1.80270 1.89281 1.94172 1.95375 1.97575 2.00474 2.01882 2.03464 2.06417 2.07005 2.09702 2.19061 2.20263 2.25946 2.26667 2.30598 2.35809 2.38941 2.39629 2.45466 2.46799 2.54888 2.59705 2.63756 2.67215 2.70371 2.74154 2.76151 2.82238 3.06757 3.07344 3.10366 3.11505 3.13023 3.14228 3.16675 3.19680 3.20136 3.25883 3.27592 3.30011 3.30199 3.33119 3.41807 3.63128 3.65654 3.68826 3.70886 3.73451 3.77350 3.79113 3.79410 3.81255 3.81730 3.83298 3.84499 3.87001 3.87375 3.89527 3.89622 3.91465 3.95735 3.97544 4.07217 4.24364 4.26119 4.36564 4.63339 4.65148 4.94864 4.95701 4.96754 5.00783 5.04454 5.31123 5.33569 5.36522 5.40459 5.44281 5.58522 5.62077 5.62689 5.64521 5.74172 6.28631 6.31266 6.35908 6.36913 6.42375 6.43393 6.48582 6.60605 6.65071 14.52799 49.83135 49.85822 49.87268 49.91608 49.93799 66.82020 66.82556 66.83811 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 0.495412 -0.679397 0.396591 -0.601502 0.363863 0.272158 0.271994 -0.873270 0.586348 -0.621451 0.286621 0.303748 -0.565665 0.281751 0.290879 0.860167 -0.337320 -0.368268 -0.362659 -0.00000 -5.18568721e-01 2.18601997e-02 1.60874971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3181 0.0556 4.0890 4.2966 -49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681 2.4885 -1.8505 -0.6380 -6.1975 -3.6933 1.9681 -42.3428 -19.7772 7.2542 18.1367 -28.2019 38.7006 -11.4830 4.6796 20.4352 -2.3821 -1268.3595 -495.1365 -271.9554 -34.4243 -50.7270 -37.0644 7.9338 -30.8924 9.2022 -273.3592 -222.9395 -104.9687 4.9165 33.0733 -16.5473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0666068 1.693E-9 1.296E-5 6.1308122,-2.91189,-3.2189222,1.8006052,0.6220705,-1.3561105 C01 [X(B1F3H10O5)] 0.9171932 1.0399251 -0.9668399 0.000002876 -0.000008361 -0.000014779 0.000005192 -0.000002959 0.000032134 -0.000010068 0.000006243 -0.000006919 -0.000006275 -0.000001047 0.000010426 0.000004190 0.000004858 -0.000009008 -0.000001703 0.000008923 -0.000011669 0.000000104 -0.000005590 -0.000004504 -0.000007101 0.000007744 0.000010954 0.000006100 -0.000013663 -0.000012184 -0.000002315 0.000013853 0.000023247 -0.000003855 -0.000004027 -0.000013025 0.000012675 -0.000012364 -0.000008748 -0.000003363 0.000002717 0.000019048 0.000001307 0.000000863 -0.000007677 -0.000001531 -0.000000437 -0.000003731 0.000045875 0.000005949 -0.000032642 -0.000033417 -0.000011735 0.000018428 -0.000006437 -0.000003837 0.000002870 -0.000002256 0.000012871 0.000007779 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; Gaussian 16 GINC-CIBELES2-128 LAMSABHI Optimization 5H2O-BF3/ CONF50 gas 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; Optimization 5H2O-BF3/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/gas/CONF50/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 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9908 1.7022 1.0001 0.9623 1.5023 1.6624 0.9789 0.9668 1.8205 1.0293 1.5367 0.9614 0.9719 0.9623 0.969 1.3824 1.4121 1.3885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 3 3 6 3 3 5 1 1 9 5 5 11 1 1 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.9422 106.5477 104.8384 118.7625 104.1578 104.8265 103.8088 114.085 111.7142 116.1795 126.0635 102.1265 106.4897 125.2183 95.6895 106.5541 107.3234 107.7295 105.9172 110.7849 114.0012 110.7209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 2 4 2 2 4 2 3 5 9 3 5 9 4 10 8 4 10 8 16 1 10 16 1 10 -1 -1 -1 -2 -2 -2 167.0636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.459 176.3816 181.664 181.6129 187.8152 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 13 13 8 8 6 6 9 9 3 3 6 6 3 3 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 13 8 8 13 13 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 14 9 16 14 15 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 15 -162.086 -27.8047 119.2238 4.338 39.2618 146.21 -84.4431 22.5051 167.4163 33.2185 49.7321 -84.4657 -179.7096 62.1081 74.6502 -43.532 160.0194 -80.6414 37.8771 -66.7252 52.614 171.1325 -109.6588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00086 0.00119 0.00267 0.00420 0.00512 0.00579 0.00792 0.01078 0.01356 0.01448 0.01739 0.01784 0.01919 0.02252 0.02365 0.02534 0.02578 0.02946 0.03599 0.03704 0.04293 0.05406 0.06061 0.06976 0.07767 0.09297 0.09921 0.10168 0.11133 0.12901 0.13518 0.16363 0.18984 0.21737 0.24049 0.28906 0.32579 0.36056 0.39119 0.40750 0.41924 0.46527 0.48660 0.49329 0.51137 0.52189 0.53914 0.54042 0.54290 1.88862 Angle between quadratic step and forces= 79.61 degrees. 1 2 0.00113558 0.00000065 0.00000058 0.00000007 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87235 3.21677 1.88987 1.81851 2.83884 3.14140 1.84976 1.82700 3.44033 1.94505 2.90395 1.81677 1.83664 1.81856 1.83118 2.61241 2.66851 2.62387 2.72170 1.85961 1.82978 2.07280 1.81790 1.82957 1.81180 1.99116 1.94978 2.02771 2.20022 1.78244 1.85860 2.18547 1.67010 1.85972 1.87315 1.88023 1.84860 1.93356 1.98970 1.93244 2.91581 2.78308 3.07844 3.17064 3.16974 3.27799 -2.82893 -0.48528 2.08085 0.07571 0.68525 2.55185 -1.47381 0.39279 2.92197 0.57977 0.86799 -1.47421 -3.13652 1.08399 1.30289 -0.75978 2.79287 -1.40746 0.66108 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00051 -0.00000 0.00004 0.00057 0.00034 0.00000 0.00002 0.00006 -0.00010 -0.00002 0.00003 0.00004 0.00002 0.00001 0.00013 -0.00002 -0.00008 0.00025 -0.00024 -0.00025 -0.00074 -0.00069 0.00010 0.00002 0.00006 -0.00015 0.00020 0.00005 0.00005 -0.00008 -0.00027 -0.00003 -0.00010 -0.00002 0.00004 -0.00005 -0.00003 0.00005 0.00000 -0.00011 -0.00019 0.00019 0.00040 0.00034 -0.00013 -0.00057 -0.00037 -0.00043 -0.00016 -0.00155 -0.00171 -0.00036 -0.00052 0.00008 0.00007 0.00098 0.00097 0.00156 0.00141 0.00161 0.00146 0.00023 0.00021 0.00021 0.00036 0.00034 0.00034 0.00027 0.00006 -0.00051 -0.00000 0.00004 0.00057 0.00034 0.00000 0.00002 0.00006 -0.00010 -0.00002 0.00003 0.00004 0.00002 0.00001 0.00013 -0.00002 -0.00008 0.00025 -0.00024 -0.00025 -0.00074 -0.00069 0.00010 0.00002 0.00006 -0.00015 0.00020 0.00005 0.00005 -0.00008 -0.00027 -0.00003 -0.00010 -0.00002 0.00004 -0.00005 -0.00003 0.00005 0.00000 -0.00011 -0.00019 0.00019 0.00040 0.00034 -0.00013 -0.00057 -0.00037 -0.00043 -0.00016 -0.00155 -0.00171 -0.00036 -0.00052 0.00008 0.00007 0.00098 0.00097 0.00156 0.00141 0.00161 0.00146 0.00023 0.00021 0.00021 0.00036 0.00034 0.00034 0.00027 1.87241 3.21627 1.88987 1.81855 2.83942 3.14174 1.84977 1.82701 3.44039 1.94495 2.90394 1.81680 1.83669 1.81858 1.83119 2.61254 2.66849 2.62379 2.72196 1.85937 1.82952 2.07206 1.81721 1.82967 1.81183 1.99122 1.94963 2.02791 2.20027 1.78250 1.85852 2.18520 1.67007 1.85962 1.87312 1.88028 1.84856 1.93353 1.98975 1.93245 2.91571 2.78289 3.07863 3.17103 3.17008 3.27786 -2.82950 -0.48566 2.08042 0.07556 0.68370 2.55014 -1.47417 0.39226 2.92204 0.57984 0.86897 -1.47324 -3.13496 1.08540 1.30451 -0.75831 2.79310 -1.40725 0.66129 -1.16421 0.91863 2.98717 -1.91363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.004041 0.001136 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.634765e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0767238376 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) -0.0181480982 0.000000 3.128034 0.000000 3.694874 1.000076 0.000000 4.722240 2.646275 1.662357 0.000000 4.890144 3.008805 2.125462 0.978853 0.000000 3.575904 0.962313 1.573022 3.093554 3.224650 0.000000 4.424744 2.988243 2.126187 0.966806 1.531217 3.612384 0.000000 0.990807 2.525059 2.897083 3.782200 4.007835 3.133817 3.441680 0.000000 1.695131 1.502250 2.006589 3.201226 3.478335 2.138697 3.103623 1.029279 0.000000 5.068502 3.853005 3.306351 2.758383 1.820545 3.740519 3.065121 4.397444 4.032890 0.000000 5.846644 4.810930 4.231396 3.475345 2.509851 4.691961 3.701538 5.196691 4.926658 0.961393 0.000000 4.309673 3.689102 3.304811 3.013401 2.236603 3.659834 3.091588 3.711095 3.519356 0.971909 1.548974 0.000000 1.702244 4.742812 5.366103 6.363146 6.437289 5.045937 6.020808 2.638088 3.376091 6.322971 6.996342 5.457380 0.000000 2.390215 5.178703 5.854996 6.907316 6.882977 5.316481 6.649860 3.330058 3.932699 6.555463 7.195292 5.684979 0.962338 0.000000 2.040510 5.116725 5.592484 6.360189 6.381994 5.480591 5.908052 2.760919 3.661071 6.191929 6.773447 5.273844 0.969017 1.548056 0.000000 2.114190 3.433248 3.425135 3.674253 3.648413 3.950975 3.142851 1.536705 2.194656 3.714955 4.319638 2.898057 3.234569 3.840099 2.892436 0.000000 3.198623 3.597666 3.233724 2.927375 3.046596 4.264431 2.145573 2.353231 2.720889 3.590483 4.128624 3.017384 4.481220 5.169866 4.122241 1.382427 0.000000 2.774545 3.542151 3.517939 3.737030 3.363154 3.729623 3.481316 2.382679 2.648401 2.776176 3.325482 1.833849 3.717932 4.010210 3.450462 1.412112 2.300140 0.000000 2.430406 4.671417 4.766257 5.011025 4.983918 5.183502 4.382374 2.336598 3.270753 4.888027 5.357282 3.994030 2.801744 3.435008 2.100164 1.388490 2.323905 2.304218 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:-1.8391,1.0581,.1197;1.0412,2.2714,.2482;1.7791,1.7459,-.1754;2.7559,.59,-.8633;2.917,-.0489,-.1395;1.2993,2.4174,1.1637;2.1789,.1088,-1.4718;-.9785,.8726,-.3349;-.2049,1.4812,-.0343;2.5928,-1.0889,1.3192;2.9812,-1.9499,1.498;1.6322,-1.2259,1.2628;-3.4258,.7262,.6393;-3.7127,.6882,1.5571;-3.448,-.1831,.3052;-.6758,-.6331,-.3865;.2523,-.8322,-1.3915;-.1452,-1.0083,.8672;-1.8947,-1.2591,-.6113; 1.5269753 0.7198593 0.6351107 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= 2.60D-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 -707.066606832707 -707.066606833 1 7.049432712814e+02 -2.804543918916e+03 8.294754650629e+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 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= 2.71D+01 1.03D+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= 2.05D+00 2.16D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.40D-02 1.65D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.02D-04 1.17D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.54D-07 3.66D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.57D-10 1.27D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.28D-13 3.37D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 8.85D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.280 -0.185 54.354 -1.476 0.910 52.583 70.291 0.191 64.261 -1.158 1.765 65.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2177.900S Fri Apr 21 22:39:14 2023 -24.65934 -24.65602 -24.65418 -19.18875 -19.17340 -19.15337 -19.14428 -19.13034 -6.88046 -1.21609 -1.17336 -1.17126 -1.08830 -1.06118 -1.04384 -1.03452 -1.01588 -0.62167 -0.60409 -0.58153 -0.56400 -0.56294 -0.54505 -0.53281 -0.51974 -0.50973 -0.45476 -0.43958 -0.43544 -0.43144 -0.42392 -0.41714 -0.40587 -0.40154 -0.38783 -0.38243 -0.38097 -0.36410 -0.35355 -0.33770 -0.32525 -0.02318 -0.00253 0.02046 0.03463 0.05466 0.07109 0.07332 0.09570 0.10564 0.12356 0.12654 0.13175 0.14237 0.15026 0.15142 0.15996 0.16632 0.17035 0.17243 0.18053 0.19348 0.19777 0.21019 0.21603 0.22543 0.22796 0.24126 0.24657 0.25475 0.26586 0.27860 0.27984 0.28064 0.29462 0.30229 0.31376 0.32446 0.32843 0.33851 0.34727 0.35484 0.36745 0.37274 0.39223 0.40712 0.43131 0.45964 0.46421 0.48119 0.48939 0.49706 0.50653 0.51528 0.52158 0.54165 0.54929 0.56059 0.56715 0.58802 0.61742 0.63085 0.63839 0.66192 0.74316 0.89248 0.90352 0.93674 0.94873 0.96672 0.97086 0.97328 0.98687 0.99209 1.01251 1.01789 1.02872 1.05647 1.06279 1.09137 1.10260 1.14124 1.20808 1.24177 1.24528 1.25292 1.26824 1.28933 1.30650 1.31489 1.33329 1.35299 1.35856 1.36818 1.37393 1.38437 1.38952 1.40662 1.42221 1.42988 1.44601 1.45101 1.46616 1.48920 1.49254 1.50965 1.55346 1.57137 1.58998 1.59728 1.61957 1.64977 1.68266 1.70482 1.72704 1.75551 1.80270 1.89281 1.94172 1.95375 1.97575 2.00474 2.01882 2.03464 2.06417 2.07005 2.09702 2.19061 2.20263 2.25946 2.26667 2.30598 2.35809 2.38941 2.39629 2.45466 2.46799 2.54888 2.59705 2.63756 2.67215 2.70371 2.74154 2.76151 2.82238 3.06757 3.07344 3.10366 3.11505 3.13023 3.14228 3.16675 3.19680 3.20136 3.25883 3.27592 3.30011 3.30199 3.33119 3.41807 3.63128 3.65654 3.68826 3.70886 3.73451 3.77350 3.79113 3.79410 3.81255 3.81730 3.83298 3.84499 3.87001 3.87375 3.89527 3.89622 3.91465 3.95735 3.97544 4.07217 4.24364 4.26119 4.36564 4.63339 4.65148 4.94864 4.95701 4.96754 5.00783 5.04454 5.31123 5.33569 5.36522 5.40459 5.44281 5.58522 5.62077 5.62689 5.64521 5.74172 6.28631 6.31266 6.35908 6.36913 6.42375 6.43393 6.48582 6.60605 6.65071 14.52799 49.83135 49.85822 49.87268 49.91608 49.93799 66.82020 66.82556 66.83811 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 0.495412 -0.679397 0.396591 -0.601502 0.363863 0.272158 0.271994 -0.873270 0.586348 -0.621451 0.286621 0.303748 -0.565665 0.281751 0.290879 0.860168 -0.337320 -0.368268 -0.362659 -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 -0.010648 0.034355 0.208490 -0.031082 0.006965 0.860168 -0.337320 -0.368268 -0.362659 -0.00000 -5.18568606e-01 2.18604656e-02 1.60874975e+00 6.42804731e+01 -1.84906347e-01 5.43544123e+01 -1.47649794e+00 9.09742791e-01 5.25831770e+01 -5.6701 -3.6834 -0.0008 -0.0006 -0.0001 2.3114 23.7833 30.4126 59.2044 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 23.7827 30.3986 59.1965 62.7818 80.3357 109.7127 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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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; 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 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0767238376 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) -0.0181480982 0.000000 3.128034 0.000000 3.694874 1.000076 0.000000 4.722240 2.646275 1.662357 0.000000 4.890144 3.008805 2.125462 0.978853 0.000000 3.575904 0.962313 1.573022 3.093554 3.224650 0.000000 4.424744 2.988243 2.126187 0.966806 1.531217 3.612384 0.000000 0.990807 2.525059 2.897083 3.782200 4.007835 3.133817 3.441680 0.000000 1.695131 1.502250 2.006589 3.201226 3.478335 2.138697 3.103623 1.029279 0.000000 5.068502 3.853005 3.306351 2.758383 1.820545 3.740519 3.065121 4.397444 4.032890 0.000000 5.846644 4.810930 4.231396 3.475345 2.509851 4.691961 3.701538 5.196691 4.926658 0.961393 0.000000 4.309673 3.689102 3.304811 3.013401 2.236603 3.659834 3.091588 3.711095 3.519356 0.971909 1.548974 0.000000 1.702244 4.742812 5.366103 6.363146 6.437289 5.045937 6.020808 2.638088 3.376091 6.322971 6.996342 5.457380 0.000000 2.390215 5.178703 5.854996 6.907316 6.882977 5.316481 6.649860 3.330058 3.932699 6.555463 7.195292 5.684979 0.962338 0.000000 2.040510 5.116725 5.592484 6.360189 6.381994 5.480591 5.908052 2.760919 3.661071 6.191929 6.773447 5.273844 0.969017 1.548056 0.000000 2.114190 3.433248 3.425135 3.674253 3.648413 3.950975 3.142851 1.536705 2.194656 3.714955 4.319638 2.898057 3.234569 3.840099 2.892436 0.000000 3.198623 3.597666 3.233724 2.927375 3.046596 4.264431 2.145573 2.353231 2.720889 3.590483 4.128624 3.017384 4.481220 5.169866 4.122241 1.382427 0.000000 2.774545 3.542151 3.517939 3.737030 3.363154 3.729623 3.481316 2.382679 2.648401 2.776176 3.325482 1.833849 3.717932 4.010210 3.450462 1.412112 2.300140 0.000000 2.430406 4.671417 4.766257 5.011025 4.983918 5.183502 4.382374 2.336598 3.270753 4.888027 5.357282 3.994030 2.801744 3.435008 2.100164 1.388490 2.323905 2.304218 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:-1.8391,1.0581,.1197;1.0412,2.2714,.2482;1.7791,1.7459,-.1754;2.7559,.59,-.8633;2.917,-.0489,-.1395;1.2993,2.4174,1.1637;2.1789,.1088,-1.4718;-.9785,.8726,-.3349;-.2049,1.4812,-.0343;2.5928,-1.0889,1.3192;2.9812,-1.9499,1.498;1.6322,-1.2259,1.2628;-3.4258,.7262,.6393;-3.7127,.6882,1.5571;-3.448,-.1831,.3052;-.6758,-.6331,-.3865;.2523,-.8322,-1.3915;-.1452,-1.0083,.8672;-1.8947,-1.2591,-.6113; 1.5269753 0.7198593 0.6351107 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= 2.60D-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 -707.066606832710 -707.066606833 1 7.049432685732e+02 -2.804543917539e+03 8.294754663941e+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. PT33.300S Fri Apr 21 22:39:18 2023 -24.65934 -24.65601 -24.65418 -19.18875 -19.17340 -19.15337 -19.14428 -19.13034 -6.88046 -1.21609 -1.17336 -1.17126 -1.08830 -1.06118 -1.04384 -1.03452 -1.01588 -0.62167 -0.60409 -0.58153 -0.56400 -0.56294 -0.54505 -0.53281 -0.51974 -0.50973 -0.45476 -0.43958 -0.43544 -0.43144 -0.42392 -0.41714 -0.40587 -0.40154 -0.38783 -0.38243 -0.38097 -0.36410 -0.35355 -0.33770 -0.32525 -0.02318 -0.00253 0.02046 0.03463 0.05466 0.07109 0.07332 0.09570 0.10564 0.12356 0.12654 0.13175 0.14237 0.15026 0.15142 0.15996 0.16632 0.17035 0.17243 0.18053 0.19348 0.19777 0.21019 0.21603 0.22543 0.22796 0.24126 0.24657 0.25475 0.26586 0.27860 0.27984 0.28064 0.29462 0.30229 0.31376 0.32446 0.32843 0.33851 0.34727 0.35484 0.36745 0.37274 0.39223 0.40712 0.43131 0.45964 0.46421 0.48119 0.48939 0.49706 0.50653 0.51528 0.52158 0.54165 0.54929 0.56059 0.56715 0.58802 0.61742 0.63085 0.63839 0.66192 0.74316 0.89248 0.90352 0.93674 0.94873 0.96672 0.97086 0.97328 0.98687 0.99209 1.01251 1.01789 1.02872 1.05647 1.06279 1.09137 1.10260 1.14124 1.20808 1.24177 1.24528 1.25292 1.26824 1.28933 1.30650 1.31489 1.33329 1.35299 1.35856 1.36818 1.37393 1.38437 1.38952 1.40662 1.42221 1.42988 1.44601 1.45101 1.46616 1.48920 1.49254 1.50965 1.55346 1.57137 1.58998 1.59728 1.61957 1.64977 1.68266 1.70482 1.72704 1.75551 1.80270 1.89281 1.94172 1.95375 1.97575 2.00474 2.01882 2.03464 2.06417 2.07005 2.09702 2.19061 2.20263 2.25946 2.26667 2.30598 2.35809 2.38941 2.39629 2.45466 2.46799 2.54888 2.59705 2.63756 2.67215 2.70371 2.74154 2.76151 2.82238 3.06757 3.07344 3.10366 3.11505 3.13023 3.14228 3.16675 3.19680 3.20136 3.25883 3.27592 3.30011 3.30199 3.33119 3.41807 3.63128 3.65654 3.68826 3.70886 3.73451 3.77350 3.79113 3.79410 3.81255 3.81730 3.83298 3.84499 3.87001 3.87375 3.89527 3.89622 3.91465 3.95735 3.97544 4.07217 4.24364 4.26119 4.36564 4.63339 4.65148 4.94864 4.95701 4.96754 5.00783 5.04454 5.31123 5.33569 5.36522 5.40459 5.44281 5.58522 5.62077 5.62689 5.64521 5.74172 6.28631 6.31266 6.35908 6.36913 6.42375 6.43393 6.48582 6.60605 6.65071 14.52799 49.83135 49.85822 49.87268 49.91608 49.93799 66.82020 66.82556 66.83811 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 0.495412 -0.679397 0.396591 -0.601502 0.363863 0.272158 0.271994 -0.873270 0.586348 -0.621452 0.286621 0.303748 -0.565665 0.281751 0.290879 0.860167 -0.337320 -0.368268 -0.362659 -0.00000 -1.3181 0.0556 4.0890 4.2966 -49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681 2.4885 -1.8505 -0.6380 -6.1975 -3.6933 1.9681 -42.3428 -19.7772 7.2542 18.1367 -28.2019 38.7006 -11.4830 4.6796 20.4352 -2.3821 -1268.3595 -495.1365 -271.9554 -34.4243 -50.7270 -37.0644 7.9337 -30.8924 9.2022 -273.3592 -222.9395 -104.9687 4.9165 33.0733 -16.5473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0666068 RMSD=1.666e-09 Dipole=0.9171931,1.0399251,-0.9668399 Quadrupole=6.1308118,-2.9118906,-3.2189212,1.8006054,0.6220701,-1.3561102 PG=C01 [X(B1F3H10O5)] 0 2.0220700006 -0.2930681628 0.4380064696 0 0.0882952449 1.6275695511 1.9730196847 0 -0.88928521 1.4200910886 1.935066005 0 -2.4130006376 0.8582761595 1.579982142 0 -2.6123791212 1.2448294343 0.7030678412 0 0.1900118416 2.5284421679 1.6503311215 0 -2.292776696 -0.083075056 1.3952739306 0 1.0727570082 -0.330687692 0.7192311966 0 0.748420465 0.5099806333 1.216722041 0 -2.3513893053 1.82521346 -1.0026349322 0 -2.9960942285 1.7961557268 -1.7152273394 0 -1.5980089659 1.2825455545 -1.2899254012 0 3.3979725692 -0.7486198507 -0.4547415005 0 3.8923773401 -0.1716979115 -1.0453508775 0 2.9394793502 -1.3913834414 -1.0165529604 0 0.1650763473 -0.8426064123 -0.4101567889 0 -1.0059852488 -1.2890557702 0.1732836754 0 -0.0897361399 0.2394569904 -1.2809443221 0 0.8872445532 -1.8355137459 -1.058625419 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 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0767238376 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) -0.0181480982 0.000000 3.128034 0.000000 3.694874 1.000076 0.000000 4.722240 2.646275 1.662357 0.000000 4.890144 3.008805 2.125462 0.978853 0.000000 3.575904 0.962313 1.573022 3.093554 3.224650 0.000000 4.424744 2.988243 2.126187 0.966806 1.531217 3.612384 0.000000 0.990807 2.525059 2.897083 3.782200 4.007835 3.133817 3.441680 0.000000 1.695131 1.502250 2.006589 3.201226 3.478335 2.138697 3.103623 1.029279 0.000000 5.068502 3.853005 3.306351 2.758383 1.820545 3.740519 3.065121 4.397444 4.032890 0.000000 5.846644 4.810930 4.231396 3.475345 2.509851 4.691961 3.701538 5.196691 4.926658 0.961393 0.000000 4.309673 3.689102 3.304811 3.013401 2.236603 3.659834 3.091588 3.711095 3.519356 0.971909 1.548974 0.000000 1.702244 4.742812 5.366103 6.363146 6.437289 5.045937 6.020808 2.638088 3.376091 6.322971 6.996342 5.457380 0.000000 2.390215 5.178703 5.854996 6.907316 6.882977 5.316481 6.649860 3.330058 3.932699 6.555463 7.195292 5.684979 0.962338 0.000000 2.040510 5.116725 5.592484 6.360189 6.381994 5.480591 5.908052 2.760919 3.661071 6.191929 6.773447 5.273844 0.969017 1.548056 0.000000 2.114190 3.433248 3.425135 3.674253 3.648413 3.950975 3.142851 1.536705 2.194656 3.714955 4.319638 2.898057 3.234569 3.840099 2.892436 0.000000 3.198623 3.597666 3.233724 2.927375 3.046596 4.264431 2.145573 2.353231 2.720889 3.590483 4.128624 3.017384 4.481220 5.169866 4.122241 1.382427 0.000000 2.774545 3.542151 3.517939 3.737030 3.363154 3.729623 3.481316 2.382679 2.648401 2.776176 3.325482 1.833849 3.717932 4.010210 3.450462 1.412112 2.300140 0.000000 2.430406 4.671417 4.766257 5.011025 4.983918 5.183502 4.382374 2.336598 3.270753 4.888027 5.357282 3.994030 2.801744 3.435008 2.100164 1.388490 2.323905 2.304218 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:-1.8391,1.0581,.1197;1.0412,2.2714,.2482;1.7791,1.7459,-.1754;2.7559,.59,-.8633;2.917,-.0489,-.1395;1.2993,2.4174,1.1637;2.1789,.1088,-1.4718;-.9785,.8726,-.3349;-.2049,1.4812,-.0343;2.5928,-1.0889,1.3192;2.9812,-1.9499,1.498;1.6322,-1.2259,1.2628;-3.4258,.7262,.6393;-3.7127,.6882,1.5571;-3.448,-.1831,.3052;-.6758,-.6331,-.3865;.2523,-.8322,-1.3915;-.1452,-1.0083,.8672;-1.8947,-1.2591,-.6113; 1.5269753 0.7198593 0.6351107 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= 2.60D-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 -707.066606832710 -707.066606833 1 7.049432685732e+02 -2.804543917539e+03 8.294754663941e+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 7.5337 164.57 0.0372 0.000 41 42 0.64644 41 43 -0.26759 -706.789749772 2 Singlet-A 7.7653 159.66 0.0308 0.000 40 42 0.58194 40 43 -0.36747 40 44 -0.12330 3 Singlet-A 8.0684 153.67 0.0339 0.000 39 42 -0.21124 41 42 0.24053 41 43 0.60999 4 Singlet-A 8.1119 152.84 0.0754 0.000 38 42 0.47287 38 43 0.17561 39 42 0.40403 39 43 -0.11178 39 44 0.10007 41 42 0.11063 41 43 0.17213 5 Singlet-A 8.1510 152.11 0.0218 0.000 38 42 -0.44419 38 43 -0.15324 39 42 0.45470 39 43 -0.16232 39 44 0.11749 6 Singlet-A 8.2964 149.44 0.0119 0.000 40 42 0.39587 40 43 0.52738 40 44 0.20801 7 Singlet-A 8.6205 143.83 0.0132 0.000 39 42 0.17910 39 43 0.20107 41 44 0.62071 8 Singlet-A 8.7650 141.45 0.0102 0.000 36 42 0.14233 37 42 -0.31451 39 42 0.14914 39 43 0.48228 39 44 -0.13571 41 44 -0.27410 9 Singlet-A 8.8584 139.96 0.0042 0.000 37 42 0.18249 40 43 -0.25180 40 44 0.58769 10 Singlet-A 8.8862 139.53 0.0120 0.000 36 42 -0.22963 37 42 0.47293 38 42 0.10441 38 43 -0.15741 39 42 0.11723 39 43 0.33890 40 44 -0.18522 11 Singlet-A 8.9595 138.38 0.0017 0.000 36 42 0.58234 37 42 0.31439 38 43 0.11342 41 45 -0.14111 12 Singlet-A 8.9873 137.96 0.0095 0.000 36 42 0.12001 39 43 0.11821 41 45 0.63465 41 46 -0.12236 13 Singlet-A 9.1631 135.31 0.0079 0.000 35 42 -0.38944 35 43 0.11279 36 42 -0.13671 37 42 0.14159 38 42 -0.17041 38 43 0.49099 14 Singlet-A 9.1817 135.03 0.0119 0.000 35 42 0.51339 35 43 -0.13718 36 42 -0.18393 38 42 -0.10428 38 43 0.36866 15 Singlet-A 9.3285 132.91 0.0019 0.000 39 42 -0.10400 39 43 0.20458 39 44 0.63209 39 46 0.10066 16 Singlet-A 9.4606 131.05 0.0200 0.000 33 42 -0.14255 34 42 0.29058 35 43 0.14642 37 43 -0.13962 40 44 -0.12585 40 45 0.54652 17 Singlet-A 9.4963 130.56 0.0044 0.000 34 42 0.48483 35 43 0.12891 37 43 -0.26719 40 45 -0.37177 18 Singlet-A 9.5408 129.95 0.0137 0.000 33 42 -0.31771 34 42 -0.30345 36 43 0.42829 37 43 -0.29211 39 44 -0.10576 19 Singlet-A 9.5511 129.81 0.0179 0.000 33 42 -0.24254 34 42 0.13071 35 43 0.22036 36 43 0.23862 37 43 0.54022 20 Singlet-A 9.6155 128.94 0.0355 0.000 33 42 0.43339 34 42 0.16130 35 43 -0.17950 36 43 0.47646 PT2046.700S Fri Apr 21 22:43:34 2023 -24.65934 -24.65601 -24.65418 -19.18875 -19.17340 -19.15337 -19.14428 -19.13034 -6.88046 -1.21609 -1.17336 -1.17126 -1.08830 -1.06118 -1.04384 -1.03452 -1.01588 -0.62167 -0.60409 -0.58153 -0.56400 -0.56294 -0.54505 -0.53281 -0.51974 -0.50973 -0.45476 -0.43958 -0.43544 -0.43144 -0.42392 -0.41714 -0.40587 -0.40154 -0.38783 -0.38243 -0.38097 -0.36410 -0.35355 -0.33770 -0.32525 -0.02318 -0.00253 0.02046 0.03463 0.05466 0.07109 0.07332 0.09570 0.10564 0.12356 0.12654 0.13175 0.14237 0.15026 0.15142 0.15996 0.16632 0.17035 0.17243 0.18053 0.19348 0.19777 0.21019 0.21603 0.22543 0.22796 0.24126 0.24657 0.25475 0.26586 0.27860 0.27984 0.28064 0.29462 0.30229 0.31376 0.32446 0.32843 0.33851 0.34727 0.35484 0.36745 0.37274 0.39223 0.40712 0.43131 0.45964 0.46421 0.48119 0.48939 0.49706 0.50653 0.51528 0.52158 0.54165 0.54929 0.56059 0.56715 0.58802 0.61742 0.63085 0.63839 0.66192 0.74316 0.89248 0.90352 0.93674 0.94873 0.96672 0.97086 0.97328 0.98687 0.99209 1.01251 1.01789 1.02872 1.05647 1.06279 1.09137 1.10260 1.14124 1.20808 1.24177 1.24528 1.25292 1.26824 1.28933 1.30650 1.31489 1.33329 1.35299 1.35856 1.36818 1.37393 1.38437 1.38952 1.40662 1.42221 1.42988 1.44601 1.45101 1.46616 1.48920 1.49254 1.50965 1.55346 1.57137 1.58998 1.59728 1.61957 1.64977 1.68266 1.70482 1.72704 1.75551 1.80270 1.89281 1.94172 1.95375 1.97575 2.00474 2.01882 2.03464 2.06417 2.07005 2.09702 2.19061 2.20263 2.25946 2.26667 2.30598 2.35809 2.38941 2.39629 2.45466 2.46799 2.54888 2.59705 2.63756 2.67215 2.70371 2.74154 2.76151 2.82238 3.06757 3.07344 3.10366 3.11505 3.13023 3.14228 3.16675 3.19680 3.20136 3.25883 3.27592 3.30011 3.30199 3.33119 3.41807 3.63128 3.65654 3.68826 3.70886 3.73451 3.77350 3.79113 3.79410 3.81255 3.81730 3.83298 3.84499 3.87001 3.87375 3.89527 3.89622 3.91465 3.95735 3.97544 4.07217 4.24364 4.26119 4.36564 4.63339 4.65148 4.94864 4.95701 4.96754 5.00783 5.04454 5.31123 5.33569 5.36522 5.40459 5.44281 5.58522 5.62077 5.62689 5.64521 5.74172 6.28631 6.31266 6.35908 6.36913 6.42375 6.43393 6.48582 6.60605 6.65071 14.52799 49.83135 49.85822 49.87268 49.91608 49.93799 66.82020 66.82556 66.83811 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 0.495412 -0.679397 0.396591 -0.601502 0.363863 0.272158 0.271994 -0.873270 0.586348 -0.621452 0.286621 0.303748 -0.565665 0.281751 0.290879 0.860167 -0.337320 -0.368268 -0.362659 -0.00000 -1.3181 0.0556 4.0890 4.2966 -49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681 2.4885 -1.8505 -0.6380 -6.1975 -3.6933 1.9681 -42.3428 -19.7772 7.2542 18.1367 -28.2019 38.7006 -11.4830 4.6796 20.4352 -2.3821 -1268.3595 -495.1365 -271.9554 -34.4243 -50.7270 -37.0644 7.9337 -30.8924 9.2022 -273.3592 -222.9395 -104.9687 4.9165 33.0733 -16.5473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0666068 RMSD=1.666e-09 PG=C01 [X(B1F3H10O5)] 0 2.0220700006 -0.2930681628 0.4380064696 0 0.0882952449 1.6275695511 1.9730196847 0 -0.88928521 1.4200910886 1.935066005 0 -2.4130006376 0.8582761595 1.579982142 0 -2.6123791212 1.2448294343 0.7030678412 0 0.1900118416 2.5284421679 1.6503311215 0 -2.292776696 -0.083075056 1.3952739306 0 1.0727570082 -0.330687692 0.7192311966 0 0.748420465 0.5099806333 1.216722041 0 -2.3513893053 1.82521346 -1.0026349322 0 -2.9960942285 1.7961557268 -1.7152273394 0 -1.5980089659 1.2825455545 -1.2899254012 0 3.3979725692 -0.7486198507 -0.4547415005 0 3.8923773401 -0.1716979115 -1.0453508775 0 2.9394793502 -1.3913834414 -1.0165529604 0 0.1650763473 -0.8426064123 -0.4101567889 0 -1.0059852488 -1.2890557702 0.1732836754 0 -0.0897361399 0.2394569904 -1.2809443221 0 0.8872445532 -1.8355137459 -1.058625419 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 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:2.0221,-.2931,.438;.0883,1.6276,1.973;-.8893,1.4201,1.9351;-2.413,.8583,1.58;-2.6124,1.2448,.7031;.19,2.5284,1.6503;-2.2928,-.0831,1.3953;1.0728,-.3307,.7192;.7484,.51,1.2167;-2.3514,1.8252,-1.0026;-2.9961,1.7962,-1.7152;-1.598,1.2825,-1.2899;3.398,-.7486,-.4547;3.8924,-.1717,-1.0454;2.9395,-1.3914,-1.0166;.1651,-.8426,-.4102;-1.006,-1.2891,.1733;-.0897,.2395,-1.2809;.8872,-1.8355,-1.0586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 41 563.0767238376 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) -0.0181480982 0.000000 3.128034 0.000000 3.694874 1.000076 0.000000 4.722240 2.646275 1.662357 0.000000 4.890144 3.008805 2.125462 0.978853 0.000000 3.575904 0.962313 1.573022 3.093554 3.224650 0.000000 4.424744 2.988243 2.126187 0.966806 1.531217 3.612384 0.000000 0.990807 2.525059 2.897083 3.782200 4.007835 3.133817 3.441680 0.000000 1.695131 1.502250 2.006589 3.201226 3.478335 2.138697 3.103623 1.029279 0.000000 5.068502 3.853005 3.306351 2.758383 1.820545 3.740519 3.065121 4.397444 4.032890 0.000000 5.846644 4.810930 4.231396 3.475345 2.509851 4.691961 3.701538 5.196691 4.926658 0.961393 0.000000 4.309673 3.689102 3.304811 3.013401 2.236603 3.659834 3.091588 3.711095 3.519356 0.971909 1.548974 0.000000 1.702244 4.742812 5.366103 6.363146 6.437289 5.045937 6.020808 2.638088 3.376091 6.322971 6.996342 5.457380 0.000000 2.390215 5.178703 5.854996 6.907316 6.882977 5.316481 6.649860 3.330058 3.932699 6.555463 7.195292 5.684979 0.962338 0.000000 2.040510 5.116725 5.592484 6.360189 6.381994 5.480591 5.908052 2.760919 3.661071 6.191929 6.773447 5.273844 0.969017 1.548056 0.000000 2.114190 3.433248 3.425135 3.674253 3.648413 3.950975 3.142851 1.536705 2.194656 3.714955 4.319638 2.898057 3.234569 3.840099 2.892436 0.000000 3.198623 3.597666 3.233724 2.927375 3.046596 4.264431 2.145573 2.353231 2.720889 3.590483 4.128624 3.017384 4.481220 5.169866 4.122241 1.382427 0.000000 2.774545 3.542151 3.517939 3.737030 3.363154 3.729623 3.481316 2.382679 2.648401 2.776176 3.325482 1.833849 3.717932 4.010210 3.450462 1.412112 2.300140 0.000000 2.430406 4.671417 4.766257 5.011025 4.983918 5.183502 4.382374 2.336598 3.270753 4.888027 5.357282 3.994030 2.801744 3.435008 2.100164 1.388490 2.323905 2.304218 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:-1.8391,1.0581,.1197;1.0412,2.2714,.2482;1.7791,1.7459,-.1754;2.7559,.59,-.8633;2.917,-.0489,-.1395;1.2993,2.4174,1.1637;2.1789,.1088,-1.4718;-.9785,.8726,-.3349;-.2049,1.4812,-.0343;2.5928,-1.0889,1.3192;2.9812,-1.9499,1.498;1.6322,-1.2259,1.2628;-3.4258,.7262,.6393;-3.7127,.6882,1.5571;-3.448,-.1831,.3052;-.6758,-.6331,-.3865;.2523,-.8322,-1.3915;-.1452,-1.0083,.8672;-1.8947,-1.2591,-.6113; 1.5269753 0.7198593 0.6351107 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 -707.070571964074 -707.106251393935 -0.035679429860 -707.106447088189 -0.000195694254 -707.106726702969 -0.000279614781 -707.106744124009 -0.000017421040 -707.106745163410 -0.000001039401 -707.106745239523 -0.000000076112 -707.106745250389 -0.000000010866 -707.106745250417 -0.000000000028 -707.106745250513 -0.000000000096 -707.106745251 10 7.048244091070e+02 -2.804738284980e+03 8.297485548835e+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. PT923.400S Fri Apr 21 22:45:30 2023 -24.65543 -24.65315 -24.65086 -19.18537 -19.17193 -19.15226 -19.14215 -19.12950 -6.86839 -1.21062 -1.16869 -1.16638 -1.08452 -1.05814 -1.04127 -1.03114 -1.01337 -0.61785 -0.59923 -0.57838 -0.56094 -0.55971 -0.54153 -0.52951 -0.51521 -0.50558 -0.45325 -0.43849 -0.43333 -0.42875 -0.42216 -0.41554 -0.40421 -0.39941 -0.38709 -0.38046 -0.37918 -0.36312 -0.35279 -0.33628 -0.32506 -0.02252 -0.00218 0.01997 0.03409 0.05405 0.06979 0.07297 0.09417 0.10395 0.12134 0.12344 0.12964 0.14100 0.14629 0.15015 0.15718 0.16378 0.16891 0.16997 0.17701 0.18772 0.19567 0.20569 0.21170 0.21887 0.22189 0.23793 0.24068 0.24348 0.25998 0.26924 0.27381 0.27879 0.28263 0.29737 0.30360 0.31065 0.31553 0.32589 0.33621 0.34833 0.35501 0.36904 0.38096 0.39217 0.40273 0.41919 0.43312 0.43864 0.45228 0.46268 0.47121 0.47701 0.48337 0.49902 0.50306 0.51234 0.51774 0.52704 0.54678 0.55483 0.56517 0.59016 0.59626 0.61095 0.62555 0.63950 0.64200 0.65369 0.66321 0.69139 0.70256 0.70520 0.72098 0.74158 0.75364 0.78861 0.79377 0.80903 0.82340 0.83210 0.84751 0.85401 0.85583 0.87870 0.88338 0.91015 0.92930 0.93983 0.94399 0.95668 0.96377 0.97616 1.00091 1.01143 1.01311 1.01886 1.02934 1.03511 1.04948 1.06004 1.07049 1.08854 1.09408 1.10227 1.11464 1.13094 1.13567 1.14774 1.16762 1.18150 1.19464 1.20249 1.22323 1.22817 1.24067 1.25572 1.26067 1.27424 1.27524 1.28482 1.30264 1.31105 1.31398 1.33485 1.34845 1.35344 1.36613 1.37338 1.38600 1.39928 1.41445 1.42791 1.43275 1.44416 1.45149 1.47883 1.48850 1.49747 1.51642 1.53081 1.53976 1.55376 1.56764 1.57419 1.59955 1.61750 1.61842 1.63418 1.65179 1.66815 1.68509 1.69225 1.70766 1.74666 1.74927 1.79528 1.81751 1.82808 1.85084 1.87783 1.89873 1.91933 1.93430 2.00254 2.02528 2.05355 2.10605 2.14456 2.17913 2.22763 2.25841 2.28956 2.31337 2.32643 2.35018 2.51188 2.55745 2.58592 2.59237 2.66663 2.70874 2.71448 2.72306 2.73033 2.75384 2.76389 2.78828 2.82420 2.89330 2.90051 2.96592 2.98283 3.06951 3.09627 3.11786 3.15398 3.17017 3.21760 3.24347 3.26760 3.30330 3.31526 3.32924 3.34046 3.35143 3.36453 3.38719 3.39030 3.41842 3.43207 3.45123 3.47164 3.48221 3.48867 3.50734 3.54901 3.56025 3.60440 3.65555 3.66587 3.72757 3.75986 3.81647 3.85799 3.96659 3.99288 3.99940 4.04757 4.07568 4.09055 4.10793 4.12531 4.14564 4.19946 4.23511 4.24139 4.26304 4.31889 4.33364 4.46971 4.55050 4.61164 4.61893 4.63128 4.64902 4.66502 4.67142 4.67672 4.69349 4.70210 4.72220 4.74511 4.74825 4.77379 4.78091 4.81217 4.82359 4.83291 4.85408 4.90142 4.94094 4.95276 4.95590 4.98121 5.01338 5.01477 5.03829 5.04672 5.06733 5.08153 5.09800 5.11798 5.14466 5.15199 5.17330 5.18238 5.20502 5.22131 5.24576 5.25785 5.27422 5.28275 5.29824 5.32707 5.34783 5.36696 5.38733 5.40720 5.43307 5.44193 5.45527 5.48932 5.50590 5.53459 5.55051 5.57647 5.59455 5.60909 5.61350 5.64321 5.66851 5.70715 5.72632 5.74112 5.76267 5.77005 5.77420 5.86155 5.90698 6.07499 6.39515 6.44047 6.47743 6.52586 6.54433 6.55913 6.63954 6.64406 6.64457 6.65759 6.67335 6.70101 6.71530 6.75242 6.77251 6.78412 6.87287 6.89476 6.90424 6.92103 6.93677 6.97650 6.99102 7.00075 7.00593 7.04306 7.05171 7.06105 7.09973 7.13849 7.17841 7.23916 7.32151 7.35151 7.43928 7.45265 7.48485 7.63210 8.00418 8.02544 14.32015 14.34276 14.36017 14.37195 14.38610 14.38869 14.40314 14.41888 14.42174 14.43263 14.43788 14.45011 14.46116 14.46781 14.58239 14.63470 14.65278 14.65769 14.67821 14.79144 14.92392 15.01287 15.03625 15.06919 15.08265 16.00303 19.33462 19.34162 19.35501 19.36010 19.38288 19.38977 19.39258 19.43182 19.44891 19.45527 19.49592 19.55537 19.59004 19.60298 19.62406 49.96396 49.99117 50.01022 50.04046 50.07921 66.98326 67.06611 67.07885 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 0.466245 -0.700877 0.451958 -0.622826 0.372389 0.227049 0.271557 -1.006265 0.640094 -0.622827 0.242556 0.352324 -0.546455 0.231130 0.311627 1.143933 -0.341153 -0.416708 -0.453749 -0.00000 -1.2539 0.2985 3.8919 4.0998 -48.4077 -52.9047 -51.9462 -5.9879 -3.4859 1.8813 2.6785 -1.8185 -0.8600 -5.9879 -3.4859 1.8813 -39.5973 -18.1250 6.9045 17.1040 -25.5819 37.3466 -10.8390 4.7667 19.4280 -2.6992 -1255.8634 -490.2589 -271.1463 -35.7385 -47.5342 -35.5591 7.6529 -30.1568 9.5848 -270.8932 -221.7461 -105.1652 4.1099 31.6384 -15.5560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-128 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1067453 RMSD=2.640e-09 Dipole=0.9133229,1.0290872,-0.8417226 Quadrupole=6.0217811,-2.8517311,-3.1700501,1.5736153,0.6160222,-1.2311942 PG=C01 [X(B1F3H10O5)] 0 2.0220700006 -0.2930681628 0.4380064696 0 0.0882952449 1.6275695511 1.9730196847 0 -0.88928521 1.4200910886 1.935066005 0 -2.4130006376 0.8582761595 1.579982142 0 -2.6123791212 1.2448294343 0.7030678412 0 0.1900118416 2.5284421679 1.6503311215 0 -2.292776696 -0.083075056 1.3952739306 0 1.0727570082 -0.330687692 0.7192311966 0 0.748420465 0.5099806333 1.216722041 0 -2.3513893053 1.82521346 -1.0026349322 0 -2.9960942285 1.7961557268 -1.7152273394 0 -1.5980089659 1.2825455545 -1.2899254012 0 3.3979725692 -0.7486198507 -0.4547415005 0 3.8923773401 -0.1716979115 -1.0453508775 0 2.9394793502 -1.3913834414 -1.0165529604 0 0.1650763473 -0.8426064123 -0.4101567889 0 -1.0059852488 -1.2890557702 0.1732836754 0 -0.0897361399 0.2394569904 -1.2809443221 0 0.8872445532 -1.8355137459 -1.058625419