Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF49 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4063,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9359,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3832,1.2594;-2.0463,-1.6682,1.9903; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212299/Gau-17526.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212299/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF49/ #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 6Agua-BF3 CONF49 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3885 1.3892 1.3875 1.5164 1.9145 1.0351 1.0194 1.4719 1.5388 0.9666 0.9589 0.9612 0.9602 0.9867 0.9987 0.96 1.6354 1.7097 0.9663 1.7587 0.9594 0.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 3 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 17 15 20 20 14 22 22 110.5314 111.0258 107.5706 111.1752 107.2756 109.1109 129.1713 113.9749 113.354 109.909 111.4256 105.3038 105.8223 107.8069 112.6713 106.5801 105.398 114.6154 100.4357 162.8605 99.0648 105.2346 112.6384 104.3614 104.1223 105.8495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.8874 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 174.7543 170.9082 166.9681 166.589 176.577 182.9411 180.8702 180.0303 178.2364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 22 9 9 18 18 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 3 3 3 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 21 21 21 21 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 3 3 10 14 10 14 139.2988 15.5231 -103.6969 173.1639 -60.1125 54.2337 -179.0427 -66.3043 60.4193 24.1876 -75.7578 37.258 52.0582 165.074 26.8495 -89.9681 -99.9433 143.2391 -14.9854 93.8737 100.2368 -150.9042 32.4375 -75.6911 151.5112 43.3826 -109.2833 10.0589 47.4458 154.0689 -62.7353 43.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 672.4366309889 22 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= 292 RedAO= T EigKep= 2.42D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00073 0.00121 0.00192 0.00339 0.00558 0.00874 0.01044 0.01337 0.01520 0.01899 0.02176 0.02414 0.02561 0.02835 0.03023 0.03285 0.03598 0.03885 0.04140 0.04674 0.05225 0.05917 0.06597 0.06789 0.07257 0.07680 0.08118 0.09232 0.09418 0.09617 0.10605 0.11110 0.11508 0.11634 0.12055 0.13299 0.15200 0.16188 0.17457 0.18045 0.20847 0.25252 0.26641 0.40044 0.41228 0.43441 0.44274 0.46951 0.48327 0.50113 0.50580 0.53728 0.54619 0.55438 0.55468 0.55664 0.55895 0.56013 2.36801 -5.66685741e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.64024 2.64023 2.64522 2.87292 3.48557 1.93427 1.91298 2.87709 2.97655 1.83696 1.81664 1.82834 1.81846 1.86351 1.88701 1.81785 3.15116 3.27217 1.83531 3.44570 1.81739 1.84893 1.95213 1.93446 1.87014 1.93623 1.86291 1.90483 2.29825 1.98745 1.99163 1.92214 2.05120 1.86889 1.86485 1.85821 2.07116 1.87341 1.85899 2.23308 1.76461 2.81634 1.75174 1.85870 2.16450 1.79835 1.81034 1.84428 3.10925 3.06241 2.91004 2.84334 2.79234 3.02914 3.12941 3.12206 3.13056 3.01025 2.50421 0.33451 -1.73879 3.13509 -0.92072 1.04126 -3.01455 -1.05239 1.17499 0.57447 -1.53440 0.54941 0.73398 2.81779 0.34856 -1.75937 -1.86734 2.30792 -0.08401 1.91294 2.06107 -2.22518 0.43477 -1.42858 2.62578 0.76244 -2.63743 -0.27458 1.31709 3.13110 -0.73297 1.08104 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00006 0.00000 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00000 -0.00006 0.00002 -0.00000 0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00002 0.00006 -0.00021 -0.00022 -0.00020 -0.00007 -0.00010 -0.00008 -0.00011 -0.00008 -0.00010 0.00033 0.00012 0.00006 0.00009 0.00003 0.00008 0.00009 0.00009 0.00010 -0.00002 0.00002 -0.00008 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00009 -0.00004 -0.00005 -0.00001 -0.00003 0.00002 0.00003 0.00017 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00019 -0.00000 0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00006 0.00001 -0.00006 0.00001 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00018 -0.00014 -0.00000 -0.00003 -0.00000 -0.00005 0.00007 0.00005 0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00045 0.00013 0.00011 0.00014 0.00012 0.00009 0.00021 0.00006 0.00018 -0.00006 -0.00000 -0.00004 0.00002 -0.00013 -0.00009 -0.00018 -0.00013 0.00057 0.00048 -0.00004 -0.00019 0.00005 -0.00010 -0.00001 -0.00004 0.00003 0.00003 0.00023 0.00001 -0.00001 0.00001 0.00011 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00019 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00002 0.00001 -0.00011 0.00000 -0.00005 0.00002 -0.00006 -0.00002 -0.00010 -0.00002 -0.00008 0.00000 -0.00002 0.00026 -0.00015 0.00000 -0.00001 -0.00002 -0.00007 0.00004 0.00006 0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00006 -0.00023 -0.00024 -0.00021 -0.00012 -0.00014 -0.00014 -0.00017 -0.00014 -0.00016 -0.00012 0.00025 0.00016 0.00023 0.00014 0.00017 0.00030 0.00015 0.00028 -0.00008 0.00002 -0.00012 -0.00002 -0.00015 -0.00010 -0.00019 -0.00014 0.00055 0.00041 -0.00012 -0.00028 0.00001 -0.00015 2.64023 2.64019 2.64525 2.87296 3.48580 1.93428 1.91297 2.87710 2.97666 1.83696 1.81665 1.82834 1.81846 1.86353 1.88704 1.81786 3.15115 3.27198 1.83531 3.44570 1.81740 1.84893 1.95215 1.93445 1.87015 1.93624 1.86290 1.90480 2.29827 1.98739 1.99169 1.92212 2.05121 1.86878 1.86485 1.85816 2.07117 1.87334 1.85897 2.23299 1.76459 2.81626 1.75175 1.85868 2.16475 1.79820 1.81034 1.84426 3.10924 3.06234 2.91007 2.84340 2.79239 3.02913 3.12938 3.12206 3.13059 3.01031 2.50398 0.33426 -1.73901 3.13497 -0.92086 1.04112 -3.01472 -1.05252 1.17483 0.57436 -1.53415 0.54958 0.73421 2.81794 0.34873 -1.75908 -1.86719 2.30820 -0.08409 1.91296 2.06094 -2.22519 0.43461 -1.42868 2.62559 0.76229 -2.63688 -0.27417 1.31697 3.13082 -0.73296 1.08089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000664 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.592745e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3972 1.3971 1.3998 1.5203 1.8445 1.0236 1.0123 1.5225 1.5751 0.9721 0.9613 0.9675 0.9623 0.9861 0.9986 0.962 1.6675 1.7316 0.9712 1.8234 0.9617 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 3 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 17 15 20 20 14 22 22 111.8487 110.8364 107.1512 110.9378 106.7368 109.1385 131.6801 113.8722 114.112 110.1304 117.5254 107.0795 106.848 106.4678 118.6686 107.3383 106.5123 127.9462 101.105 161.3644 100.3676 106.4955 124.0164 103.038 103.7251 105.6695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 13 11 17 5 5 13 11 6 7 14 15 22 6 7 14 15 13 11 21 19 21 13 11 21 19 9 8 1 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4634 166.7328 162.9115 159.9894 173.5571 179.3019 178.8809 179.3681 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 22 9 9 18 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 3 3 3 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 21 21 21 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 3 3 10 14 10 143.4804 19.1658 -99.6254 179.6276 -52.7533 59.6599 -172.721 -60.2972 67.3218 32.9147 -87.9146 31.4791 42.0541 161.4478 19.9707 -100.8046 -106.9906 132.234 -4.8131 109.6034 118.0903 -127.4932 24.9104 -81.8517 150.4464 43.6844 -151.1135 -15.7322 75.464 179.399 -41.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0211476495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7326,.1545,.2785;1.8105,1.0126,.1055;1.0741,-.8921,1.1257;-.3781,.8393,.7502;.4064,-.4489,-1.0739;-.3139,-1.1916,-1.0403;.1561,.2458,-1.7766;1.7006,2.6962,-.9232;-.6667,-1.4773,3.8551;-2.5163,-.4302,1.22;-.1949,1.4054,-2.7253;-1.0794,1.7397,-2.5583;-1.3956,-2.1815,-.9135;-1.9424,-1.9358,-.1148;.42,2.1373,-2.4807;-1.0676,-3.0702,-.7581;-.6949,-2.0143,3.0611;.0424,-1.7072,2.5173;1.5355,3.196,-1.7339;2.3796,3.2241,-2.1891;-2.6357,-1.3831,1.2594;-2.0463,-1.6682,1.9903; 0.000000 1.388492 0.000000 1.389164 2.282686 0.000000 1.387491 2.288114 2.290716 0.000000 1.516368 2.344883 2.340997 2.366888 0.000000 2.155508 3.268624 2.589907 2.708233 1.035052 0.000000 2.136358 2.620551 3.249743 2.650016 1.019382 1.681982 0.000000 2.973417 1.976127 4.179281 3.251083 3.404372 4.380255 3.019648 0.000000 4.172919 5.137604 3.289720 3.884622 5.148160 4.916413 5.946632 6.771610 0.000000 3.432803 4.695202 3.621225 2.530688 3.715435 3.246509 4.071734 5.670142 3.385470 0.000000 3.383406 3.491325 4.660329 3.526094 2.554833 3.097973 1.538765 2.916623 7.199604 4.931961 0.000000 3.720665 3.996993 5.013531 3.499860 3.033329 3.388615 2.090268 3.364028 7.186912 4.587963 0.960194 0.000000 3.377503 4.638962 3.452628 3.595679 2.504964 1.471868 3.007479 5.777492 4.875146 2.979146 4.194083 4.263988 0.000000 3.417590 4.777616 3.424500 3.301007 2.940643 2.015618 3.453283 5.948199 4.194934 2.092408 4.586124 4.497287 0.998654 0.000000 3.411985 3.144299 4.755037 3.572161 2.944084 3.700576 2.035416 2.092351 7.374821 5.376731 0.986727 1.553144 4.940105 5.269608 0.000000 3.835930 5.069363 3.588859 4.246756 3.023818 2.043811 3.678446 6.398611 4.896918 3.603034 4.966137 5.135798 0.959971 1.570344 5.683150 0.000000 3.805903 4.916743 2.852099 3.685628 4.556452 4.200459 5.407051 6.618352 0.958943 3.035945 6.739970 6.768970 4.039411 3.413018 7.013568 3.980001 0.000000 2.992459 4.042241 1.914492 3.127946 3.822586 3.612405 4.718578 5.828959 1.531439 3.140223 6.101590 6.237116 3.750159 3.304478 6.316810 3.717321 0.966267 0.000000 3.734302 2.868219 5.010275 3.922630 3.872518 4.811677 3.257050 0.966593 7.610973 6.188112 2.680217 3.104521 6.179238 6.407312 1.709652 6.855249 7.423942 6.659112 0.000000 4.268904 3.237286 5.443800 4.683127 4.316072 5.298336 3.739537 1.530403 8.241069 6.996146 3.197369 3.782073 6.715679 7.043250 2.259665 7.317741 8.028585 7.206251 0.959408 0.000000 3.830400 5.180633 3.744480 3.208604 3.945975 3.273552 4.434524 6.340999 3.259372 0.961221 5.441618 5.171981 2.626147 1.635366 5.976507 3.061933 2.722374 2.976497 6.879499 7.633582 0.000000 3.738376 5.061032 3.329705 3.257077 4.109926 3.523254 4.764884 6.447994 2.327542 1.531987 5.925535 5.765341 3.019781 2.124547 6.368226 3.236871 1.758681 2.154587 7.096515 7.809679 0.981216 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2769,-.7375,-.2684;1.4128,-1.5174,-.4405;-.8095,-1.3089,-.9186;.008,-.5402,1.0784;.5393,.6044,-.924;-.2867,1.2274,-.9521;1.335,1.1007,-.5244;3.1407,-1.1222,.433;-3.5633,-2.0287,.7309;-2.0241,.8064,1.7579;2.556,1.7236,.175;2.3221,2.085,1.0332;-1.4871,2.0764,-.883;-2.022,1.7851,-.0915;3.1646,.9687,.3578;-2.0558,1.9762,-1.6498;-3.4676,-1.2997,.1153;-2.6276,-1.4541,-.3367;3.9023,-.5532,.608;4.5413,-.7704,-.0739;-2.7512,1.0931,1.1983;-3.1431,.2565,.8676; 1.2861977 0.5313447 0.4480692 -24.65351 -24.65113 -24.64750 -19.17039 -19.15883 -19.15657 -19.15319 -19.14921 -19.13813 -6.86883 -1.21319 -1.16915 -1.16517 -1.07589 -1.05678 -1.04844 -1.04243 -1.03681 -1.02285 -0.59936 -0.59853 -0.57418 -0.56755 -0.56520 -0.56334 -0.54789 -0.53687 -0.51462 -0.50734 -0.45983 -0.44565 -0.43215 -0.43019 -0.42149 -0.41875 -0.41107 -0.40663 -0.39567 -0.39051 -0.37704 -0.37213 -0.35447 -0.35290 -0.34834 -0.34220 -0.33235 -0.02033 -0.00530 0.01584 0.02429 0.04737 0.05887 0.07250 0.09402 0.10210 0.10857 0.11712 0.12342 0.13300 0.13519 0.14071 0.15037 0.15701 0.15963 0.16563 0.16770 0.17027 0.17847 0.18562 0.19899 0.21188 0.21515 0.22319 0.22537 0.24064 0.24492 0.24791 0.25514 0.26532 0.26561 0.26948 0.27986 0.29020 0.29289 0.29673 0.30441 0.30669 0.32442 0.33784 0.34480 0.35185 0.36138 0.38160 0.38524 0.39308 0.40959 0.42366 0.42898 0.46243 0.47419 0.48297 0.49138 0.49901 0.51144 0.51950 0.52430 0.54179 0.54571 0.55392 0.56484 0.57231 0.59395 0.62343 0.62949 0.63409 0.65476 0.66039 0.75045 0.90519 0.91334 0.93551 0.94412 0.95584 0.96184 0.97657 0.97926 0.98670 0.99826 1.00502 1.01328 1.02668 1.04797 1.05637 1.06865 1.07963 1.09078 1.09560 1.16208 1.20051 1.21028 1.23843 1.24984 1.25997 1.28115 1.29658 1.30623 1.32081 1.32854 1.34220 1.35768 1.35907 1.37297 1.38614 1.38919 1.39964 1.41004 1.41724 1.42802 1.44876 1.45592 1.46195 1.48465 1.50163 1.52531 1.54919 1.57172 1.58037 1.59698 1.61170 1.61671 1.63896 1.66607 1.67563 1.70019 1.72287 1.73779 1.78686 1.79909 1.86206 1.96884 1.97718 1.98927 2.00224 2.00987 2.01255 2.02412 2.07244 2.11417 2.15709 2.19530 2.26284 2.27005 2.29303 2.31681 2.33090 2.35530 2.38553 2.41441 2.53932 2.55967 2.57596 2.60427 2.62476 2.64737 2.67726 2.71093 2.71462 2.79289 2.81733 2.84507 3.07036 3.07933 3.08811 3.10024 3.11698 3.12372 3.15313 3.16428 3.17622 3.20923 3.22774 3.26426 3.28340 3.28681 3.30283 3.30904 3.32864 3.43887 3.59452 3.64339 3.67525 3.68907 3.71121 3.77713 3.78763 3.79816 3.80190 3.81172 3.83092 3.83504 3.85323 3.86858 3.88236 3.89234 3.89282 3.90994 3.91991 3.96861 3.97380 4.09306 4.26759 4.27492 4.39391 4.65106 4.66215 4.95534 4.96533 4.97629 4.98241 5.00170 5.08323 5.31594 5.35583 5.35763 5.36993 5.39291 5.54475 5.59354 5.62103 5.63759 5.65050 5.65355 5.79931 6.30013 6.32995 6.35564 6.41278 6.42993 6.47398 6.47613 6.59110 6.68402 14.56409 49.84578 49.85909 49.87146 49.89454 49.92577 49.95055 66.82566 66.83791 66.84724 1-A. 1.0054 0.1637 0.3707 1.0840 -54.5357 -61.9136 -59.4525 3.3628 -0.9194 -2.2267 4.0982 -3.2797 -0.8186 3.3628 -0.9194 -2.2267 65.7409 -25.5877 -1.4544 -7.5307 -32.6011 -18.9293 -10.8774 8.3772 11.0179 30.8918 -1802.2411 -669.0161 -254.5280 -26.4800 -102.2660 47.2473 0.5461 11.9321 -6.9828 -393.9359 -366.5607 -137.1768 -34.6274 16.9429 12.4933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; 0.000000 1.397152 0.000000 1.397150 2.314516 0.000000 1.399792 2.302772 2.304173 0.000000 1.520285 2.348627 2.342361 2.380353 0.000000 2.149064 3.265535 2.619543 2.669616 1.023569 0.000000 2.143235 2.577950 3.248724 2.717652 1.012307 1.669032 0.000000 2.955808 1.846525 4.125109 3.371364 3.376614 4.342366 2.996330 0.000000 4.391949 5.398785 3.331897 4.294458 5.253115 4.983405 6.156330 7.123901 0.000000 3.067573 4.291663 3.319844 2.075784 3.494272 3.102907 3.935332 5.388391 3.689682 0.000000 3.453238 3.447673 4.713283 3.728797 2.585457 3.128449 1.575124 2.926243 7.607866 4.982983 0.000000 3.957643 4.093431 5.251972 3.908018 3.160459 3.503217 2.192709 3.500109 7.894119 4.900926 0.962288 0.000000 3.407011 4.678252 3.559402 3.521279 2.542001 1.522489 3.028380 5.771806 4.911384 2.953157 4.245109 4.364032 0.000000 3.399190 4.760404 3.480749 3.179192 2.950899 2.043783 3.481520 5.927278 4.287220 2.108233 4.693223 4.714311 0.998565 0.000000 3.499689 3.118414 4.820423 3.786877 3.000317 3.743325 2.089462 2.132849 7.821178 5.342739 0.986129 1.564775 4.997320 5.357234 0.000000 4.005724 5.271382 3.866192 4.282991 3.147948 2.156062 3.742653 6.492559 4.907332 3.626762 5.012589 5.204804 0.961967 1.579572 5.773130 0.000000 3.779667 4.932117 2.782136 3.728893 4.457073 4.093332 5.365497 6.645183 0.961325 3.035134 6.838150 7.114552 3.954089 3.358094 7.131881 3.953891 0.000000 2.963351 4.041445 1.844487 3.156475 3.749765 3.559379 4.685334 5.805920 1.548583 3.028658 6.178665 6.548689 3.769973 3.333543 6.405158 3.856518 0.971206 0.000000 3.731249 2.762086 4.979419 4.031123 3.875855 4.799255 3.263423 0.972075 7.985487 5.943031 2.689766 3.170951 6.186459 6.401166 1.731556 6.946155 7.462062 6.651247 0.000000 4.415428 3.281764 5.553487 4.872615 4.541567 5.508245 3.963726 1.549429 8.646050 6.834098 3.359992 3.918441 6.947176 7.222634 2.405495 7.652555 8.153687 7.296499 0.961722 0.000000 3.645947 4.973065 3.641475 2.902537 3.856125 3.237033 4.390321 6.180985 3.490161 0.967516 5.528611 5.452801 2.649246 1.667520 6.003255 3.140497 2.757694 2.988442 6.737938 7.613824 0.000000 3.671534 4.991793 3.308272 3.113006 4.090457 3.531211 4.790151 6.411257 2.530739 1.530548 6.078487 6.125648 3.050481 2.149236 6.489889 3.333539 1.823388 2.224894 7.074919 7.900788 0.978411 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2293,-.7315,-.1999;1.3942,-1.4971,-.295;-.84,-1.3257,-.8748;-.0979,-.4872,1.139;.5047,.5921,-.8952;-.2913,1.2356,-.891;1.3374,1.0657,-.568;3.1014,-1.1821,.3341;-3.9709,-1.9903,.0513;-1.8255,.5133,1.7075;2.6872,1.6894,-.0483;2.6435,2.2664,.7206;-1.478,2.1722,-.7109;-2.003,1.8186,.0614;3.2799,.9385,.1912;-2.0897,2.2883,-1.4442;-3.5251,-1.1662,-.164;-2.6417,-1.4068,-.4879;3.8854,-.6457,.5405;4.6242,-1.0531,.0789;-2.6107,.9503,1.3489;-3.1245,.2172,.9542; 1.3088818 0.5292948 0.4463747 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 3.95549160e-01 6.43948949e-02 1.45836696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002496121 -0.001572823 -0.002748781 0.004177269 0.008041605 -0.003849388 -0.001137568 -0.008694187 0.005323552 -0.008063494 0.003076003 0.002554604 -0.000906758 -0.001264543 -0.002970447 0.002789318 0.002798500 0.000639978 0.000865966 -0.002158554 0.002814015 0.001551598 -0.003155287 0.004731846 0.000552788 0.001078156 0.003628174 0.000408428 0.004250602 0.000415556 0.000695695 -0.000858262 -0.001159151 -0.002998780 0.001265099 -0.000832340 -0.000718685 -0.000158372 -0.001354639 -0.000922467 -0.000987143 0.000544793 0.000015376 0.001725539 -0.000293060 0.000028936 -0.003238572 -0.000427708 -0.003013890 -0.002259851 -0.000870522 0.004749591 0.002284486 -0.003199920 -0.002922587 0.000307799 -0.001832385 0.003524795 0.001436455 -0.001291610 -0.001496331 -0.001582244 -0.001637370 0.000324677 -0.000334406 0.001814804 0.008694187 0.002838978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549376749796 -783.549377099805 -0.000000350009 -783.549377099848 -0.000000000043 -783.549377104366 -0.000000004517 -783.549377104528 -0.000000000162 -783.549377104506 0.000000000021 -783.549377105 6 7.811820263671e+02 -3.203560642815e+03 9.667750617361e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT24811S Fri Sep 30 02:38:25 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.856104 -0.377774 -0.389500 -0.328579 -0.873884 0.544525 0.536865 0.310421 0.275350 0.260737 -0.661615 0.269052 -0.707257 0.434902 0.405277 0.281095 -0.607411 0.312087 -0.578718 0.271750 -0.635391 0.401964 -0.00000 -24.65900 -24.65825 -24.65234 -19.18001 -19.15518 -19.15281 -19.14927 -19.14189 -19.12773 -6.87927 -1.21572 -1.17479 -1.16858 -1.08087 -1.04986 -1.04024 -1.03480 -1.03165 -1.01319 -0.60641 -0.60547 -0.57563 -0.56315 -0.56121 -0.55923 -0.54463 -0.53009 -0.51579 -0.51149 -0.45689 -0.44249 -0.43261 -0.42692 -0.42084 -0.41784 -0.41072 -0.40772 -0.39592 -0.38659 -0.38119 -0.37473 -0.35299 -0.34959 -0.34680 -0.33493 -0.32333 -0.01498 -0.00127 0.01773 0.03112 0.04601 0.05744 0.08046 0.09605 0.10000 0.11292 0.11435 0.12965 0.13067 0.14084 0.14895 0.15005 0.15834 0.16002 0.17201 0.17615 0.17717 0.18116 0.18625 0.19985 0.20763 0.21748 0.21916 0.22551 0.24088 0.24503 0.25106 0.25689 0.26268 0.26972 0.27388 0.27770 0.28594 0.29094 0.29736 0.30105 0.30906 0.32228 0.32998 0.34382 0.34647 0.36018 0.37331 0.39332 0.39780 0.41100 0.42671 0.43134 0.46489 0.47538 0.48593 0.48783 0.49554 0.49979 0.51144 0.52567 0.53005 0.55295 0.56626 0.56842 0.58034 0.59742 0.61388 0.62884 0.63510 0.65603 0.66778 0.75506 0.91108 0.92035 0.93726 0.95181 0.95637 0.97399 0.98256 0.98824 0.99360 1.00403 1.01105 1.01879 1.02452 1.04849 1.05792 1.07021 1.07833 1.09027 1.09922 1.15345 1.20767 1.22861 1.24160 1.24977 1.27243 1.28809 1.30470 1.31448 1.31951 1.33859 1.34171 1.34768 1.36517 1.37125 1.38418 1.38509 1.40511 1.41118 1.42045 1.43598 1.44100 1.44319 1.45955 1.46635 1.49984 1.51556 1.52148 1.56221 1.56549 1.58852 1.60241 1.60865 1.61781 1.67558 1.69215 1.71235 1.72892 1.74277 1.79203 1.80316 1.85697 1.95598 1.97646 1.98835 2.00322 2.01792 2.02580 2.05380 2.08878 2.09973 2.20010 2.22191 2.25186 2.26661 2.27886 2.29515 2.32946 2.36677 2.37847 2.40272 2.45983 2.47686 2.52481 2.54919 2.64645 2.65640 2.66852 2.67990 2.71229 2.76046 2.79872 2.83353 3.07164 3.07747 3.10164 3.10898 3.12295 3.13431 3.14693 3.17856 3.18491 3.20245 3.23185 3.26630 3.27948 3.28313 3.29486 3.30554 3.33540 3.43015 3.62313 3.65907 3.68521 3.70439 3.71358 3.75854 3.77806 3.79077 3.79654 3.80861 3.82554 3.83219 3.85433 3.86863 3.87436 3.88814 3.89355 3.91359 3.91693 3.95768 3.96854 4.07680 4.23956 4.25834 4.38065 4.64705 4.66222 4.94761 4.95591 4.96425 4.97787 5.00939 5.06993 5.31597 5.35282 5.35865 5.36977 5.40994 5.50986 5.60651 5.62122 5.63857 5.64052 5.64925 5.76087 6.29911 6.32081 6.35011 6.41362 6.41967 6.47522 6.48078 6.59649 6.70402 14.53851 49.84447 49.85756 49.87078 49.88976 49.92421 49.94417 66.81919 66.83225 66.83999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896389 -0.380371 -0.387359 -0.343276 -0.861330 0.531849 0.549136 0.310632 0.286162 0.270110 -0.664288 0.274651 -0.697989 0.407187 0.400900 0.283438 -0.618355 0.305693 -0.603443 0.280704 -0.603656 0.363215 -0.00000 4.59072707e-01 -1.53187907e-03 -2.56468666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1668 -0.0039 -0.6519 1.3366 -47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788 8.9235 -1.0510 -7.8725 4.3061 3.2093 -1.5788 50.2022 -17.0186 -6.0078 -7.8033 -44.5691 -14.9277 -2.9118 6.4534 2.2418 28.3603 -1571.3894 -629.8549 -264.9373 1.4134 -36.0928 56.3308 3.1732 18.4203 -12.1633 -304.9156 -404.4080 -141.4966 -7.7671 46.3633 4.0911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5493771 4.527E-9 5.93E-6 -5.826113,1.7152776,4.1108353,2.3311907,0.4288367,-4.92457 C01 [X(B1F3H12O6)] 0.357691 0.1421878 -0.3582821 0.000006261 0.000008723 0.000013961 -0.000002597 -0.000002079 0.000000172 -0.000000753 -0.000001259 -0.000004989 -0.000003448 0.000000743 0.000000954 0.000003909 -0.000000698 -0.000007173 -0.000004492 -0.000004252 0.000001303 -0.000000273 0.000001406 -0.000006767 -0.000000939 -0.000002544 0.000005257 0.000000195 -0.000001320 0.000001949 0.000006522 0.000001966 -0.000005620 -0.000007264 -0.000007236 0.000000500 0.000000039 0.000002404 -0.000000280 -0.000002360 -0.000002423 -0.000014441 0.000003738 0.000010198 0.000008079 0.000008756 0.000014129 0.000011161 0.000002861 -0.000003077 0.000001344 -0.000004438 0.000002023 -0.000005055 0.000007476 -0.000008165 0.000004902 -0.000006033 -0.000006747 -0.000014406 0.000003328 0.000004855 0.000004575 -0.000010527 -0.000005497 0.000007638 0.000000037 -0.000001149 -0.000003065 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF49 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; Optimization 6Agua-BF3 CONF49 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 14 16 21 19 18 22 20 22 1.3972 1.3971 1.3998 1.5203 1.8445 1.0236 1.0123 1.5225 1.5751 0.9721 0.9613 0.9675 0.9623 0.9861 0.9986 0.962 1.6675 1.7316 0.9712 1.8234 0.9617 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 3 8 8 15 10 10 14 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 22 22 17 15 20 20 14 22 22 111.8487 110.8364 107.1512 110.9378 106.7368 109.1385 131.6801 113.8722 114.112 110.1304 117.5254 107.0795 106.848 106.4678 118.6686 107.3383 106.5123 127.9462 101.105 161.3644 100.3676 106.4955 124.0164 103.038 103.7251 105.6695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 11 17 5 5 13 11 17 6 7 14 15 22 6 7 14 15 22 13 11 21 19 21 13 11 21 19 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4634 166.7328 162.9115 159.9894 173.5571 179.3019 178.8809 179.3681 172.4745 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 22 9 9 18 18 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 3 3 3 5 5 5 5 5 5 18 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 18 18 21 21 21 21 18 18 18 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 3 3 10 14 10 14 143.4804 19.1658 -99.6254 179.6276 -52.7533 59.6599 -172.721 -60.2972 67.3218 32.9147 -87.9146 31.4791 42.0541 161.4478 19.9707 -100.8046 -106.9906 132.234 -4.8131 109.6034 118.0903 -127.4932 24.9104 -81.8517 150.4464 43.6844 -151.1135 -15.7322 75.464 179.399 -41.996 61.939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00057 0.00067 0.00096 0.00284 0.00336 0.00387 0.00533 0.00595 0.00640 0.00785 0.00859 0.01261 0.01296 0.01465 0.01597 0.01750 0.01878 0.01963 0.02046 0.02183 0.02373 0.02583 0.03005 0.03071 0.03114 0.03281 0.03627 0.03683 0.04351 0.05261 0.06431 0.06735 0.06868 0.07497 0.07879 0.08295 0.08890 0.09635 0.10986 0.12674 0.15433 0.19583 0.24210 0.27663 0.28692 0.36112 0.37755 0.39408 0.41238 0.45869 0.47129 0.49423 0.50029 0.51781 0.53936 0.54038 0.54182 0.54283 1.00726 Angle between quadratic step and forces= 69.86 degrees. 1 2 0.00061709 0.00000039 0.00000043 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.64024 2.64023 2.64522 2.87292 3.48557 1.93427 1.91298 2.87709 2.97655 1.83696 1.81664 1.82834 1.81846 1.86351 1.88701 1.81785 3.15116 3.27217 1.83531 3.44570 1.81739 1.84893 1.95213 1.93446 1.87014 1.93623 1.86291 1.90483 2.29825 1.98745 1.99163 1.92214 2.05120 1.86889 1.86485 1.85821 2.07116 1.87341 1.85899 2.23308 1.76461 2.81634 1.75174 1.85870 2.16450 1.79835 1.81034 1.84428 3.10925 3.06241 2.91004 2.84334 2.79234 3.02914 3.12941 3.12206 3.13056 3.01025 2.50421 0.33451 -1.73879 3.13509 -0.92072 1.04126 -3.01455 -1.05239 1.17499 0.57447 -1.53440 0.54941 0.73398 2.81779 0.34856 -1.75937 -1.86734 2.30792 -0.08401 1.91294 2.06107 -2.22518 0.43477 -1.42858 2.62578 0.76244 -2.63743 -0.27458 1.31709 3.13110 -0.73297 1.08104 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00005 0.00069 0.00004 0.00003 -0.00003 -0.00013 0.00001 0.00001 0.00002 -0.00000 0.00004 0.00003 0.00002 0.00004 -0.00052 -0.00002 0.00021 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00042 -0.00004 0.00007 0.00006 0.00013 -0.00007 0.00001 -0.00028 -0.00039 -0.00009 0.00001 -0.00009 0.00027 -0.00086 0.00011 0.00004 0.00079 -0.00031 -0.00003 -0.00015 -0.00015 -0.00015 0.00019 -0.00001 0.00003 0.00006 -0.00004 0.00008 0.00013 -0.00001 -0.00041 -0.00042 -0.00039 -0.00042 -0.00031 -0.00045 -0.00034 -0.00044 -0.00033 -0.00037 0.00088 0.00088 0.00098 0.00099 0.00061 0.00130 0.00048 0.00116 -0.00058 -0.00007 -0.00050 0.00001 -0.00079 -0.00064 -0.00149 -0.00134 0.00069 0.00075 0.00065 0.00029 0.00037 0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00069 0.00004 0.00003 -0.00003 -0.00013 0.00001 0.00001 0.00002 -0.00000 0.00004 0.00003 0.00002 0.00004 -0.00052 -0.00002 0.00021 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00042 -0.00004 0.00007 0.00006 0.00013 -0.00007 0.00001 -0.00028 -0.00039 -0.00009 0.00001 -0.00009 0.00027 -0.00086 0.00011 0.00004 0.00079 -0.00031 -0.00003 -0.00015 -0.00015 -0.00015 0.00019 -0.00001 0.00003 0.00006 -0.00004 0.00008 0.00013 -0.00001 -0.00041 -0.00042 -0.00039 -0.00042 -0.00031 -0.00045 -0.00034 -0.00044 -0.00033 -0.00037 0.00088 0.00088 0.00098 0.00099 0.00061 0.00130 0.00048 0.00116 -0.00058 -0.00007 -0.00050 0.00001 -0.00079 -0.00064 -0.00149 -0.00134 0.00069 0.00075 0.00065 0.00029 0.00037 0.00001 2.64022 2.64021 2.64526 2.87298 3.48627 1.93430 1.91301 2.87706 2.97642 1.83697 1.81665 1.82837 1.81846 1.86356 1.88705 1.81787 3.15120 3.27165 1.83530 3.44591 1.81739 1.84891 1.95216 1.93444 1.87016 1.93625 1.86287 1.90482 2.29867 1.98740 1.99170 1.92219 2.05133 1.86882 1.86486 1.85793 2.07077 1.87331 1.85900 2.23300 1.76488 2.81548 1.75186 1.85874 2.16528 1.79804 1.81031 1.84413 3.10910 3.06226 2.91023 2.84333 2.79238 3.02920 3.12936 3.12214 3.13069 3.01024 2.50379 0.33408 -1.73918 3.13467 -0.92103 1.04081 -3.01489 -1.05282 1.17466 0.57410 -1.53352 0.55030 0.73496 2.81878 0.34917 -1.75808 -1.86686 2.30908 -0.08459 1.91287 2.06056 -2.22517 0.43398 -1.42922 2.62430 0.76110 -2.63674 -0.27383 1.31774 3.13139 -0.73260 1.08105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002283 0.000617 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.407962e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0752166776 22 22 22 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) -0.0210390700 0.000000 1.397152 0.000000 1.397150 2.314516 0.000000 1.399792 2.302772 2.304173 0.000000 1.520285 2.348627 2.342361 2.380353 0.000000 2.149064 3.265535 2.619543 2.669616 1.023569 0.000000 2.143235 2.577950 3.248724 2.717652 1.012307 1.669032 0.000000 2.955808 1.846525 4.125109 3.371364 3.376614 4.342366 2.996330 0.000000 4.391949 5.398785 3.331897 4.294458 5.253115 4.983405 6.156330 7.123901 0.000000 3.067573 4.291663 3.319844 2.075784 3.494272 3.102907 3.935332 5.388391 3.689682 0.000000 3.453238 3.447673 4.713283 3.728797 2.585457 3.128449 1.575124 2.926243 7.607866 4.982983 0.000000 3.957643 4.093431 5.251972 3.908018 3.160459 3.503217 2.192709 3.500109 7.894119 4.900926 0.962288 0.000000 3.407011 4.678252 3.559402 3.521279 2.542001 1.522489 3.028380 5.771806 4.911384 2.953157 4.245109 4.364032 0.000000 3.399190 4.760404 3.480749 3.179192 2.950899 2.043783 3.481520 5.927278 4.287220 2.108233 4.693223 4.714311 0.998565 0.000000 3.499689 3.118414 4.820423 3.786877 3.000317 3.743325 2.089462 2.132849 7.821178 5.342739 0.986129 1.564775 4.997320 5.357234 0.000000 4.005724 5.271382 3.866192 4.282991 3.147948 2.156062 3.742653 6.492559 4.907332 3.626762 5.012589 5.204804 0.961967 1.579572 5.773130 0.000000 3.779667 4.932117 2.782136 3.728893 4.457073 4.093332 5.365497 6.645183 0.961325 3.035134 6.838150 7.114552 3.954089 3.358094 7.131881 3.953891 0.000000 2.963351 4.041445 1.844487 3.156475 3.749765 3.559379 4.685334 5.805920 1.548583 3.028658 6.178665 6.548689 3.769973 3.333543 6.405158 3.856518 0.971206 0.000000 3.731249 2.762086 4.979419 4.031123 3.875855 4.799255 3.263423 0.972075 7.985487 5.943031 2.689766 3.170951 6.186459 6.401166 1.731556 6.946155 7.462062 6.651247 0.000000 4.415428 3.281764 5.553487 4.872615 4.541567 5.508245 3.963726 1.549429 8.646050 6.834098 3.359992 3.918441 6.947176 7.222634 2.405495 7.652555 8.153687 7.296499 0.961722 0.000000 3.645947 4.973065 3.641475 2.902537 3.856125 3.237033 4.390321 6.180985 3.490161 0.967516 5.528611 5.452801 2.649246 1.667520 6.003255 3.140497 2.757694 2.988442 6.737938 7.613824 0.000000 3.671534 4.991793 3.308272 3.113006 4.090457 3.531211 4.790151 6.411257 2.530739 1.530548 6.078487 6.125648 3.050481 2.149236 6.489889 3.333539 1.823388 2.224894 7.074919 7.900788 0.978411 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2293,-.7315,-.1999;1.3942,-1.4971,-.295;-.84,-1.3257,-.8748;-.0979,-.4872,1.139;.5047,.5921,-.8952;-.2913,1.2356,-.891;1.3374,1.0657,-.568;3.1014,-1.1821,.3341;-3.9709,-1.9903,.0513;-1.8255,.5133,1.7075;2.6872,1.6894,-.0483;2.6435,2.2664,.7206;-1.478,2.1722,-.7109;-2.003,1.8186,.0614;3.2799,.9385,.1912;-2.0897,2.2883,-1.4442;-3.5251,-1.1662,-.164;-2.6417,-1.4068,-.4879;3.8854,-.6457,.5405;4.6242,-1.0531,.0789;-2.6107,.9503,1.3489;-3.1245,.2172,.9542; 1.3088818 0.5292948 0.4463747 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377104519 -783.549377105 1 7.811820272236e+02 -3.203560651412e+03 9.667750694761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.14D+01 9.79D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D+00 1.92D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.89D-02 1.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-07 3.49D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.66D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.28D-13 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.303 -0.331 65.496 0.878 -0.119 58.122 82.439 -0.752 76.322 1.131 0.892 72.689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5766.700S Fri Sep 30 02:51:02 2022 -24.65900 -24.65825 -24.65234 -19.18001 -19.15518 -19.15281 -19.14927 -19.14189 -19.12773 -6.87927 -1.21572 -1.17479 -1.16858 -1.08087 -1.04986 -1.04024 -1.03480 -1.03165 -1.01319 -0.60641 -0.60547 -0.57563 -0.56315 -0.56121 -0.55923 -0.54463 -0.53009 -0.51579 -0.51149 -0.45689 -0.44249 -0.43261 -0.42692 -0.42084 -0.41784 -0.41072 -0.40772 -0.39592 -0.38659 -0.38119 -0.37473 -0.35299 -0.34959 -0.34680 -0.33493 -0.32333 -0.01498 -0.00127 0.01773 0.03112 0.04601 0.05744 0.08046 0.09605 0.10000 0.11292 0.11435 0.12965 0.13067 0.14084 0.14895 0.15005 0.15834 0.16002 0.17201 0.17615 0.17717 0.18116 0.18625 0.19985 0.20763 0.21748 0.21916 0.22551 0.24088 0.24503 0.25106 0.25689 0.26268 0.26972 0.27388 0.27770 0.28594 0.29094 0.29736 0.30105 0.30906 0.32228 0.32998 0.34382 0.34647 0.36018 0.37331 0.39332 0.39780 0.41100 0.42671 0.43134 0.46489 0.47538 0.48593 0.48783 0.49554 0.49979 0.51144 0.52567 0.53005 0.55295 0.56626 0.56842 0.58034 0.59742 0.61388 0.62884 0.63510 0.65603 0.66778 0.75506 0.91108 0.92035 0.93726 0.95181 0.95637 0.97399 0.98256 0.98824 0.99360 1.00403 1.01105 1.01879 1.02452 1.04849 1.05792 1.07021 1.07833 1.09027 1.09922 1.15345 1.20767 1.22861 1.24160 1.24977 1.27243 1.28809 1.30470 1.31448 1.31951 1.33859 1.34171 1.34768 1.36517 1.37125 1.38418 1.38509 1.40511 1.41118 1.42045 1.43598 1.44100 1.44319 1.45955 1.46635 1.49984 1.51556 1.52148 1.56221 1.56549 1.58852 1.60241 1.60865 1.61781 1.67558 1.69215 1.71235 1.72892 1.74277 1.79203 1.80316 1.85697 1.95598 1.97646 1.98835 2.00322 2.01792 2.02580 2.05380 2.08878 2.09973 2.20010 2.22191 2.25186 2.26661 2.27886 2.29515 2.32946 2.36677 2.37847 2.40272 2.45983 2.47686 2.52481 2.54919 2.64645 2.65640 2.66852 2.67990 2.71229 2.76046 2.79872 2.83353 3.07164 3.07747 3.10164 3.10898 3.12295 3.13431 3.14693 3.17856 3.18491 3.20245 3.23185 3.26630 3.27948 3.28313 3.29486 3.30554 3.33540 3.43015 3.62313 3.65907 3.68521 3.70439 3.71358 3.75854 3.77806 3.79077 3.79654 3.80861 3.82554 3.83219 3.85433 3.86863 3.87436 3.88814 3.89355 3.91359 3.91693 3.95768 3.96854 4.07680 4.23956 4.25834 4.38065 4.64705 4.66222 4.94761 4.95591 4.96425 4.97787 5.00939 5.06993 5.31597 5.35282 5.35865 5.36977 5.40994 5.50986 5.60651 5.62122 5.63857 5.64052 5.64925 5.76087 6.29911 6.32081 6.35011 6.41362 6.41967 6.47522 6.48078 6.59649 6.70402 14.53851 49.84447 49.85756 49.87078 49.88976 49.92421 49.94417 66.81919 66.83225 66.83999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896389 -0.380371 -0.387359 -0.343277 -0.861330 0.531849 0.549136 0.310632 0.286162 0.270110 -0.664288 0.274651 -0.697989 0.407187 0.400900 0.283438 -0.618355 0.305693 -0.603443 0.280704 -0.603655 0.363215 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.896389 -0.380371 -0.387359 -0.343277 0.219655 0.011263 -0.007364 -0.026500 -0.012106 0.029669 0.00000 4.59072749e-01 -1.53186004e-03 -2.56468940e-01 7.53025137e+01 -3.31277976e-01 6.54963123e+01 8.78181691e-01 -1.18943464e-01 5.81215107e+01 -2.5268 0.0001 0.0008 0.0011 3.8356 6.6101 21.6153 27.7531 35.6324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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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) 0 1-A -783.5493771 1.128E-9 5.93E-6 0.1641399 0.1826082 -783.3667689 -783.3658248 -783.4327258 -5.8261132,1.7152778,4.1108354,2.3311906,0.4288364,-4.9245702 C01 [X(B1F3H12O6)] 0.3576912 0.1421877 -0.3582822 1.8390766 0.1692956 -0.0507167 0.1439311 1.8818921 -0.1110226 0.0310221 -0.1003563 1.993025 -0.7807301 -0.3884167 0.101546 -0.3832391 -0.9150819 0.2036538 0.0560604 0.1513345 -0.5649057 -0.5381402 0.0538607 -0.0685043 0.0328187 -0.8121913 0.402128 -0.0511348 0.3885045 -0.8868096 -0.9055093 0.0839638 0.2233137 0.1291772 -0.598266 -0.0652606 0.1709273 -0.0356875 -0.5922974 -0.7381627 -0.2914125 -0.0583922 -0.3304251 -1.1328954 0.1227384 -0.0601903 0.1315794 -1.1852598 0.7920355 0.597862 -0.0946702 0.5576466 0.9033631 -0.058977 -0.0779025 -0.0489457 0.2528628 0.2645955 -0.1033732 0.0763351 -0.0454816 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-0.000014443 0.000003735 0.000010199 0.000008082 0.000008748 0.000014115 0.000011151 0.000002865 -0.000003084 0.000001346 -0.000004429 0.000002034 -0.000005071 0.000007466 -0.000008178 0.000004911 -0.000006037 -0.000006739 -0.000014411 0.000003331 0.000004856 0.000004573 -0.000010512 -0.000005494 0.000007648 0.000000027 -0.000001146 -0.000003074 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF49 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0752166776 22 22 22 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) -0.0210390700 0.000000 1.397152 0.000000 1.397150 2.314516 0.000000 1.399792 2.302772 2.304173 0.000000 1.520285 2.348627 2.342361 2.380353 0.000000 2.149064 3.265535 2.619543 2.669616 1.023569 0.000000 2.143235 2.577950 3.248724 2.717652 1.012307 1.669032 0.000000 2.955808 1.846525 4.125109 3.371364 3.376614 4.342366 2.996330 0.000000 4.391949 5.398785 3.331897 4.294458 5.253115 4.983405 6.156330 7.123901 0.000000 3.067573 4.291663 3.319844 2.075784 3.494272 3.102907 3.935332 5.388391 3.689682 0.000000 3.453238 3.447673 4.713283 3.728797 2.585457 3.128449 1.575124 2.926243 7.607866 4.982983 0.000000 3.957643 4.093431 5.251972 3.908018 3.160459 3.503217 2.192709 3.500109 7.894119 4.900926 0.962288 0.000000 3.407011 4.678252 3.559402 3.521279 2.542001 1.522489 3.028380 5.771806 4.911384 2.953157 4.245109 4.364032 0.000000 3.399190 4.760404 3.480749 3.179192 2.950899 2.043783 3.481520 5.927278 4.287220 2.108233 4.693223 4.714311 0.998565 0.000000 3.499689 3.118414 4.820423 3.786877 3.000317 3.743325 2.089462 2.132849 7.821178 5.342739 0.986129 1.564775 4.997320 5.357234 0.000000 4.005724 5.271382 3.866192 4.282991 3.147948 2.156062 3.742653 6.492559 4.907332 3.626762 5.012589 5.204804 0.961967 1.579572 5.773130 0.000000 3.779667 4.932117 2.782136 3.728893 4.457073 4.093332 5.365497 6.645183 0.961325 3.035134 6.838150 7.114552 3.954089 3.358094 7.131881 3.953891 0.000000 2.963351 4.041445 1.844487 3.156475 3.749765 3.559379 4.685334 5.805920 1.548583 3.028658 6.178665 6.548689 3.769973 3.333543 6.405158 3.856518 0.971206 0.000000 3.731249 2.762086 4.979419 4.031123 3.875855 4.799255 3.263423 0.972075 7.985487 5.943031 2.689766 3.170951 6.186459 6.401166 1.731556 6.946155 7.462062 6.651247 0.000000 4.415428 3.281764 5.553487 4.872615 4.541567 5.508245 3.963726 1.549429 8.646050 6.834098 3.359992 3.918441 6.947176 7.222634 2.405495 7.652555 8.153687 7.296499 0.961722 0.000000 3.645947 4.973065 3.641475 2.902537 3.856125 3.237033 4.390321 6.180985 3.490161 0.967516 5.528611 5.452801 2.649246 1.667520 6.003255 3.140497 2.757694 2.988442 6.737938 7.613824 0.000000 3.671534 4.991793 3.308272 3.113006 4.090457 3.531211 4.790151 6.411257 2.530739 1.530548 6.078487 6.125648 3.050481 2.149236 6.489889 3.333539 1.823388 2.224894 7.074919 7.900788 0.978411 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2293,-.7315,-.1999;1.3942,-1.4971,-.295;-.84,-1.3257,-.8748;-.0979,-.4872,1.139;.5047,.5921,-.8952;-.2913,1.2356,-.891;1.3374,1.0657,-.568;3.1014,-1.1821,.3341;-3.9709,-1.9903,.0513;-1.8255,.5133,1.7075;2.6872,1.6894,-.0483;2.6435,2.2664,.7206;-1.478,2.1722,-.7109;-2.003,1.8186,.0614;3.2799,.9385,.1912;-2.0897,2.2883,-1.4442;-3.5251,-1.1662,-.164;-2.6417,-1.4068,-.4879;3.8854,-.6457,.5405;4.6242,-1.0531,.0789;-2.6107,.9503,1.3489;-3.1245,.2172,.9542; 1.3088818 0.5292948 0.4463747 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377104511 -783.549377105 1 7.811820261326e+02 -3.203560650833e+03 9.667750699878e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT96.700S Fri Sep 30 02:51:24 2022 -24.65900 -24.65825 -24.65234 -19.18001 -19.15518 -19.15281 -19.14927 -19.14189 -19.12773 -6.87927 -1.21572 -1.17479 -1.16858 -1.08087 -1.04986 -1.04024 -1.03480 -1.03165 -1.01319 -0.60641 -0.60547 -0.57563 -0.56315 -0.56121 -0.55923 -0.54463 -0.53009 -0.51579 -0.51149 -0.45689 -0.44249 -0.43261 -0.42692 -0.42084 -0.41784 -0.41072 -0.40772 -0.39592 -0.38659 -0.38119 -0.37473 -0.35299 -0.34959 -0.34680 -0.33493 -0.32333 -0.01498 -0.00127 0.01773 0.03112 0.04601 0.05744 0.08046 0.09605 0.10000 0.11292 0.11435 0.12965 0.13067 0.14084 0.14895 0.15005 0.15834 0.16002 0.17201 0.17615 0.17717 0.18116 0.18625 0.19985 0.20763 0.21748 0.21916 0.22551 0.24088 0.24503 0.25106 0.25689 0.26268 0.26972 0.27388 0.27770 0.28594 0.29094 0.29736 0.30105 0.30906 0.32228 0.32998 0.34382 0.34647 0.36018 0.37331 0.39332 0.39780 0.41100 0.42671 0.43134 0.46489 0.47538 0.48593 0.48783 0.49554 0.49979 0.51144 0.52567 0.53005 0.55295 0.56626 0.56842 0.58034 0.59742 0.61388 0.62884 0.63510 0.65603 0.66778 0.75506 0.91108 0.92035 0.93726 0.95181 0.95637 0.97399 0.98256 0.98824 0.99360 1.00403 1.01105 1.01879 1.02452 1.04849 1.05792 1.07021 1.07833 1.09027 1.09922 1.15345 1.20767 1.22861 1.24160 1.24977 1.27243 1.28809 1.30470 1.31448 1.31951 1.33859 1.34171 1.34768 1.36517 1.37125 1.38418 1.38509 1.40511 1.41118 1.42045 1.43598 1.44100 1.44319 1.45955 1.46635 1.49984 1.51556 1.52148 1.56221 1.56549 1.58852 1.60241 1.60865 1.61781 1.67558 1.69215 1.71235 1.72892 1.74277 1.79203 1.80316 1.85697 1.95598 1.97646 1.98835 2.00322 2.01792 2.02580 2.05380 2.08878 2.09973 2.20010 2.22191 2.25186 2.26661 2.27886 2.29515 2.32946 2.36677 2.37847 2.40272 2.45983 2.47686 2.52481 2.54919 2.64645 2.65640 2.66852 2.67990 2.71229 2.76046 2.79872 2.83353 3.07164 3.07747 3.10164 3.10898 3.12295 3.13431 3.14693 3.17856 3.18491 3.20245 3.23185 3.26630 3.27948 3.28313 3.29486 3.30554 3.33540 3.43015 3.62313 3.65907 3.68521 3.70439 3.71358 3.75854 3.77806 3.79077 3.79654 3.80861 3.82554 3.83219 3.85433 3.86863 3.87436 3.88814 3.89355 3.91359 3.91693 3.95768 3.96854 4.07680 4.23956 4.25834 4.38065 4.64705 4.66222 4.94761 4.95591 4.96425 4.97787 5.00939 5.06993 5.31597 5.35282 5.35865 5.36977 5.40994 5.50986 5.60651 5.62122 5.63857 5.64052 5.64925 5.76087 6.29911 6.32081 6.35011 6.41362 6.41967 6.47522 6.48078 6.59649 6.70402 14.53851 49.84447 49.85756 49.87078 49.88976 49.92421 49.94417 66.81919 66.83225 66.83999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896389 -0.380371 -0.387359 -0.343276 -0.861330 0.531849 0.549136 0.310632 0.286162 0.270110 -0.664288 0.274651 -0.697989 0.407187 0.400900 0.283438 -0.618355 0.305693 -0.603442 0.280704 -0.603656 0.363215 -0.00000 1.1668 -0.0039 -0.6519 1.3366 -47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788 8.9235 -1.0510 -7.8724 4.3061 3.2093 -1.5788 50.2022 -17.0186 -6.0078 -7.8033 -44.5691 -14.9277 -2.9118 6.4534 2.2418 28.3603 -1571.3894 -629.8549 -264.9373 1.4134 -36.0928 56.3308 3.1732 18.4203 -12.1633 -304.9156 -404.4080 -141.4966 -7.7671 46.3633 4.0911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5493771 RMSD=7.749e-10 Dipole=0.357691,0.1421879,-0.3582821 Quadrupole=-5.8261135,1.7152779,4.1108356,2.3311902,0.4288367,-4.9245702 PG=C01 [X(B1F3H12O6)] 0 0.6135335331 0.2346041201 0.3467758171 0 1.6075989225 1.1979683156 0.1575712673 0 1.017694846 -0.7611783259 1.2395796709 0 -0.581927825 0.8287485532 0.7678250307 0 0.3870390556 -0.4452164669 -0.9940486793 0 -0.3243216218 -1.1808185238 -0.9706017408 0 0.2014056093 0.1947890321 -1.7560844108 0 1.6575718144 2.6827612451 -0.9390353053 0 -0.4446044178 -2.0727587367 3.9308569168 0 -2.2660847843 -0.2743433817 1.2734774962 0 -0.003891 1.269172018 -2.8894729029 0 -0.9011071947 1.5751436802 -3.0549523708 0 -1.4899782817 -2.154750927 -0.8672845518 0 -2.0091747169 -1.8898423668 -0.0564879128 0 0.5262611479 2.0614161969 -2.637007442 0 -1.3005763729 -3.0948710554 -0.791907741 0 -0.6263093918 -2.164370193 2.9913165738 0 0.0915095132 -1.7052490636 2.5252865327 0 1.4970106081 3.1900065749 -1.7525780241 0 2.3542837203 3.5100137312 -2.0485293501 0 -2.5982784057 -1.1810782509 1.3332004516 0 -2.0815649595 -1.5697170277 2.0675404077 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF49 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0752166776 22 22 22 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) -0.0210390700 0.000000 1.397152 0.000000 1.397150 2.314516 0.000000 1.399792 2.302772 2.304173 0.000000 1.520285 2.348627 2.342361 2.380353 0.000000 2.149064 3.265535 2.619543 2.669616 1.023569 0.000000 2.143235 2.577950 3.248724 2.717652 1.012307 1.669032 0.000000 2.955808 1.846525 4.125109 3.371364 3.376614 4.342366 2.996330 0.000000 4.391949 5.398785 3.331897 4.294458 5.253115 4.983405 6.156330 7.123901 0.000000 3.067573 4.291663 3.319844 2.075784 3.494272 3.102907 3.935332 5.388391 3.689682 0.000000 3.453238 3.447673 4.713283 3.728797 2.585457 3.128449 1.575124 2.926243 7.607866 4.982983 0.000000 3.957643 4.093431 5.251972 3.908018 3.160459 3.503217 2.192709 3.500109 7.894119 4.900926 0.962288 0.000000 3.407011 4.678252 3.559402 3.521279 2.542001 1.522489 3.028380 5.771806 4.911384 2.953157 4.245109 4.364032 0.000000 3.399190 4.760404 3.480749 3.179192 2.950899 2.043783 3.481520 5.927278 4.287220 2.108233 4.693223 4.714311 0.998565 0.000000 3.499689 3.118414 4.820423 3.786877 3.000317 3.743325 2.089462 2.132849 7.821178 5.342739 0.986129 1.564775 4.997320 5.357234 0.000000 4.005724 5.271382 3.866192 4.282991 3.147948 2.156062 3.742653 6.492559 4.907332 3.626762 5.012589 5.204804 0.961967 1.579572 5.773130 0.000000 3.779667 4.932117 2.782136 3.728893 4.457073 4.093332 5.365497 6.645183 0.961325 3.035134 6.838150 7.114552 3.954089 3.358094 7.131881 3.953891 0.000000 2.963351 4.041445 1.844487 3.156475 3.749765 3.559379 4.685334 5.805920 1.548583 3.028658 6.178665 6.548689 3.769973 3.333543 6.405158 3.856518 0.971206 0.000000 3.731249 2.762086 4.979419 4.031123 3.875855 4.799255 3.263423 0.972075 7.985487 5.943031 2.689766 3.170951 6.186459 6.401166 1.731556 6.946155 7.462062 6.651247 0.000000 4.415428 3.281764 5.553487 4.872615 4.541567 5.508245 3.963726 1.549429 8.646050 6.834098 3.359992 3.918441 6.947176 7.222634 2.405495 7.652555 8.153687 7.296499 0.961722 0.000000 3.645947 4.973065 3.641475 2.902537 3.856125 3.237033 4.390321 6.180985 3.490161 0.967516 5.528611 5.452801 2.649246 1.667520 6.003255 3.140497 2.757694 2.988442 6.737938 7.613824 0.000000 3.671534 4.991793 3.308272 3.113006 4.090457 3.531211 4.790151 6.411257 2.530739 1.530548 6.078487 6.125648 3.050481 2.149236 6.489889 3.333539 1.823388 2.224894 7.074919 7.900788 0.978411 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2293,-.7315,-.1999;1.3942,-1.4971,-.295;-.84,-1.3257,-.8748;-.0979,-.4872,1.139;.5047,.5921,-.8952;-.2913,1.2356,-.891;1.3374,1.0657,-.568;3.1014,-1.1821,.3341;-3.9709,-1.9903,.0513;-1.8255,.5133,1.7075;2.6872,1.6894,-.0483;2.6435,2.2664,.7206;-1.478,2.1722,-.7109;-2.003,1.8186,.0614;3.2799,.9385,.1912;-2.0897,2.2883,-1.4442;-3.5251,-1.1662,-.164;-2.6417,-1.4068,-.4879;3.8854,-.6457,.5405;4.6242,-1.0531,.0789;-2.6107,.9503,1.3489;-3.1245,.2172,.9542; 1.3088818 0.5292948 0.4463747 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549377104511 -783.549377105 1 7.811820261326e+02 -3.203560650833e+03 9.667750699878e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.6086 162.95 0.0411 0.000 46 47 0.64258 46 48 -0.27207 -783.269765416 2 Singlet-A 7.8272 158.40 0.0425 0.000 45 47 0.50535 45 48 -0.44259 45 49 -0.16903 3 Singlet-A 8.0335 154.33 0.0644 0.000 43 47 -0.10381 44 47 0.57900 44 48 0.33754 44 49 -0.11284 4 Singlet-A 8.1169 152.75 0.0505 0.000 42 47 -0.28718 42 48 -0.18185 43 47 0.52788 44 47 0.13904 46 48 -0.19100 5 Singlet-A 8.1444 152.23 0.0050 0.000 42 47 -0.12215 43 47 0.14038 46 47 0.26491 46 48 0.60742 6 Singlet-A 8.2398 150.47 0.0526 0.000 42 47 0.53290 43 47 0.28212 43 48 -0.25095 43 50 -0.10226 46 49 -0.10371 7 Singlet-A 8.3725 148.09 0.0042 0.000 45 47 0.48614 45 48 0.43832 45 49 0.21277 8 Singlet-A 8.5973 144.21 0.0100 0.000 42 47 0.13501 43 47 0.12324 46 49 0.62360 46 50 -0.21591 9 Singlet-A 8.7339 141.96 0.0025 0.000 43 47 0.15748 44 47 -0.35785 44 48 0.50573 44 49 -0.21169 44 50 -0.11692 10 Singlet-A 8.7861 141.11 0.0041 0.000 41 47 0.28243 42 47 0.26146 43 48 0.51746 44 48 0.13473 46 49 -0.16204 11 Singlet-A 8.8480 140.13 0.0057 0.000 45 48 -0.30704 45 49 0.57768 45 50 -0.18859 45 51 0.13085 12 Singlet-A 8.8868 139.52 0.0068 0.000 41 47 -0.27896 42 48 0.57101 43 47 0.20306 46 50 -0.10524 13 Singlet-A 8.9541 138.47 0.0015 0.000 41 47 -0.12554 43 48 0.17123 46 49 0.18706 46 50 0.59659 46 51 0.16705 46 53 -0.10623 14 Singlet-A 8.9877 137.95 0.0132 0.000 41 47 0.53883 42 48 0.29599 42 49 -0.11007 43 48 -0.24476 46 50 0.14179 15 Singlet-A 9.1591 135.37 0.0030 0.000 40 47 0.53041 44 48 0.17925 44 49 0.35245 44 50 0.15735 16 Singlet-A 9.1632 135.31 0.0010 0.000 40 47 0.44112 44 48 -0.19308 44 49 -0.41653 44 50 -0.19374 17 Singlet-A 9.2389 134.20 0.0017 0.000 42 49 -0.14588 42 50 -0.22912 43 47 -0.11632 43 48 0.13653 43 49 0.57441 18 Singlet-A 9.2752 133.67 0.0074 0.000 42 49 -0.34587 43 50 0.24055 46 51 0.47025 19 Singlet-A 9.2962 133.37 0.0264 0.000 39 47 0.49494 39 48 -0.18247 41 48 0.12935 42 49 0.16771 43 49 0.16046 46 50 -0.14126 46 51 0.28263 20 Singlet-A 9.3183 133.06 0.0134 0.000 39 47 -0.32879 39 48 0.13654 42 49 0.35206 43 49 0.10038 43 50 -0.21240 46 51 0.33244 PT5046.900S Fri Sep 30 03:02:09 2022 -24.65900 -24.65825 -24.65234 -19.18001 -19.15518 -19.15281 -19.14927 -19.14189 -19.12773 -6.87927 -1.21572 -1.17479 -1.16858 -1.08087 -1.04986 -1.04024 -1.03480 -1.03165 -1.01319 -0.60641 -0.60547 -0.57563 -0.56315 -0.56121 -0.55923 -0.54463 -0.53009 -0.51579 -0.51149 -0.45689 -0.44249 -0.43261 -0.42692 -0.42084 -0.41784 -0.41072 -0.40772 -0.39592 -0.38659 -0.38119 -0.37473 -0.35299 -0.34959 -0.34680 -0.33493 -0.32333 -0.01498 -0.00127 0.01773 0.03112 0.04601 0.05744 0.08046 0.09605 0.10000 0.11292 0.11435 0.12965 0.13067 0.14084 0.14895 0.15005 0.15834 0.16002 0.17201 0.17615 0.17717 0.18116 0.18625 0.19985 0.20763 0.21748 0.21916 0.22551 0.24088 0.24503 0.25106 0.25689 0.26268 0.26972 0.27388 0.27770 0.28594 0.29094 0.29736 0.30105 0.30906 0.32228 0.32998 0.34382 0.34647 0.36018 0.37331 0.39332 0.39780 0.41100 0.42671 0.43134 0.46489 0.47538 0.48593 0.48783 0.49554 0.49979 0.51144 0.52567 0.53005 0.55295 0.56626 0.56842 0.58034 0.59742 0.61388 0.62884 0.63510 0.65603 0.66778 0.75506 0.91108 0.92035 0.93726 0.95181 0.95637 0.97399 0.98256 0.98824 0.99360 1.00403 1.01105 1.01879 1.02452 1.04849 1.05792 1.07021 1.07833 1.09027 1.09922 1.15345 1.20767 1.22861 1.24160 1.24977 1.27243 1.28809 1.30470 1.31448 1.31951 1.33859 1.34171 1.34768 1.36517 1.37125 1.38418 1.38509 1.40511 1.41118 1.42045 1.43598 1.44100 1.44319 1.45955 1.46635 1.49984 1.51556 1.52148 1.56221 1.56549 1.58852 1.60241 1.60865 1.61781 1.67558 1.69215 1.71235 1.72892 1.74277 1.79203 1.80316 1.85697 1.95598 1.97646 1.98835 2.00322 2.01792 2.02580 2.05380 2.08878 2.09973 2.20010 2.22191 2.25186 2.26661 2.27886 2.29515 2.32946 2.36677 2.37847 2.40272 2.45983 2.47686 2.52481 2.54919 2.64645 2.65640 2.66852 2.67990 2.71229 2.76046 2.79872 2.83353 3.07164 3.07747 3.10164 3.10898 3.12295 3.13431 3.14693 3.17856 3.18491 3.20245 3.23185 3.26630 3.27948 3.28313 3.29486 3.30554 3.33540 3.43015 3.62313 3.65907 3.68521 3.70439 3.71358 3.75854 3.77806 3.79077 3.79654 3.80861 3.82554 3.83219 3.85433 3.86863 3.87436 3.88814 3.89355 3.91359 3.91693 3.95768 3.96854 4.07680 4.23956 4.25834 4.38065 4.64705 4.66222 4.94761 4.95591 4.96425 4.97787 5.00939 5.06993 5.31597 5.35282 5.35865 5.36977 5.40994 5.50986 5.60651 5.62122 5.63857 5.64052 5.64925 5.76087 6.29911 6.32081 6.35011 6.41362 6.41967 6.47522 6.48078 6.59649 6.70402 14.53851 49.84447 49.85756 49.87078 49.88976 49.92421 49.94417 66.81919 66.83225 66.83999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.896389 -0.380371 -0.387359 -0.343276 -0.861330 0.531849 0.549136 0.310632 0.286162 0.270110 -0.664288 0.274651 -0.697989 0.407187 0.400900 0.283438 -0.618355 0.305693 -0.603442 0.280704 -0.603656 0.363215 -0.00000 1.1668 -0.0039 -0.6519 1.3366 -47.0712 -57.0457 -63.8671 4.3061 3.2093 -1.5788 8.9235 -1.0510 -7.8724 4.3061 3.2093 -1.5788 50.2022 -17.0186 -6.0078 -7.8033 -44.5691 -14.9277 -2.9118 6.4534 2.2418 28.3603 -1571.3894 -629.8549 -264.9373 1.4134 -36.0928 56.3308 3.1732 18.4203 -12.1633 -304.9156 -404.4080 -141.4966 -7.7671 46.3633 4.0911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5493771 RMSD=7.749e-10 PG=C01 [X(B1F3H12O6)] 0 0.6135335331 0.2346041201 0.3467758171 0 1.6075989225 1.1979683156 0.1575712673 0 1.017694846 -0.7611783259 1.2395796709 0 -0.581927825 0.8287485532 0.7678250307 0 0.3870390556 -0.4452164669 -0.9940486793 0 -0.3243216218 -1.1808185238 -0.9706017408 0 0.2014056093 0.1947890321 -1.7560844108 0 1.6575718144 2.6827612451 -0.9390353053 0 -0.4446044178 -2.0727587367 3.9308569168 0 -2.2660847843 -0.2743433817 1.2734774962 0 -0.003891 1.269172018 -2.8894729029 0 -0.9011071947 1.5751436802 -3.0549523708 0 -1.4899782817 -2.154750927 -0.8672845518 0 -2.0091747169 -1.8898423668 -0.0564879128 0 0.5262611479 2.0614161969 -2.637007442 0 -1.3005763729 -3.0948710554 -0.791907741 0 -0.6263093918 -2.164370193 2.9913165738 0 0.0915095132 -1.7052490636 2.5252865327 0 1.4970106081 3.1900065749 -1.7525780241 0 2.3542837203 3.5100137312 -2.0485293501 0 -2.5982784057 -1.1810782509 1.3332004516 0 -2.0815649595 -1.5697170277 2.0675404077 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6135,.2346,.3468;1.6076,1.198,.1576;1.0177,-.7612,1.2396;-.5819,.8287,.7678;.387,-.4452,-.994;-.3243,-1.1808,-.9706;.2014,.1948,-1.7561;1.6576,2.6828,-.939;-.4446,-2.0728,3.9309;-2.2661,-.2743,1.2735;-.0039,1.2692,-2.8895;-.9011,1.5751,-3.055;-1.49,-2.1548,-.8673;-2.0092,-1.8898,-.0565;.5263,2.0614,-2.637;-1.3006,-3.0949,-.7919;-.6263,-2.1644,2.9913;.0915,-1.7052,2.5253;1.497,3.19,-1.7526;2.3543,3.51,-2.0485;-2.5983,-1.1811,1.3332;-2.0816,-1.5697,2.0675; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF49 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 672.0752166776 22 22 22 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) -0.0210390700 0.000000 1.397152 0.000000 1.397150 2.314516 0.000000 1.399792 2.302772 2.304173 0.000000 1.520285 2.348627 2.342361 2.380353 0.000000 2.149064 3.265535 2.619543 2.669616 1.023569 0.000000 2.143235 2.577950 3.248724 2.717652 1.012307 1.669032 0.000000 2.955808 1.846525 4.125109 3.371364 3.376614 4.342366 2.996330 0.000000 4.391949 5.398785 3.331897 4.294458 5.253115 4.983405 6.156330 7.123901 0.000000 3.067573 4.291663 3.319844 2.075784 3.494272 3.102907 3.935332 5.388391 3.689682 0.000000 3.453238 3.447673 4.713283 3.728797 2.585457 3.128449 1.575124 2.926243 7.607866 4.982983 0.000000 3.957643 4.093431 5.251972 3.908018 3.160459 3.503217 2.192709 3.500109 7.894119 4.900926 0.962288 0.000000 3.407011 4.678252 3.559402 3.521279 2.542001 1.522489 3.028380 5.771806 4.911384 2.953157 4.245109 4.364032 0.000000 3.399190 4.760404 3.480749 3.179192 2.950899 2.043783 3.481520 5.927278 4.287220 2.108233 4.693223 4.714311 0.998565 0.000000 3.499689 3.118414 4.820423 3.786877 3.000317 3.743325 2.089462 2.132849 7.821178 5.342739 0.986129 1.564775 4.997320 5.357234 0.000000 4.005724 5.271382 3.866192 4.282991 3.147948 2.156062 3.742653 6.492559 4.907332 3.626762 5.012589 5.204804 0.961967 1.579572 5.773130 0.000000 3.779667 4.932117 2.782136 3.728893 4.457073 4.093332 5.365497 6.645183 0.961325 3.035134 6.838150 7.114552 3.954089 3.358094 7.131881 3.953891 0.000000 2.963351 4.041445 1.844487 3.156475 3.749765 3.559379 4.685334 5.805920 1.548583 3.028658 6.178665 6.548689 3.769973 3.333543 6.405158 3.856518 0.971206 0.000000 3.731249 2.762086 4.979419 4.031123 3.875855 4.799255 3.263423 0.972075 7.985487 5.943031 2.689766 3.170951 6.186459 6.401166 1.731556 6.946155 7.462062 6.651247 0.000000 4.415428 3.281764 5.553487 4.872615 4.541567 5.508245 3.963726 1.549429 8.646050 6.834098 3.359992 3.918441 6.947176 7.222634 2.405495 7.652555 8.153687 7.296499 0.961722 0.000000 3.645947 4.973065 3.641475 2.902537 3.856125 3.237033 4.390321 6.180985 3.490161 0.967516 5.528611 5.452801 2.649246 1.667520 6.003255 3.140497 2.757694 2.988442 6.737938 7.613824 0.000000 3.671534 4.991793 3.308272 3.113006 4.090457 3.531211 4.790151 6.411257 2.530739 1.530548 6.078487 6.125648 3.050481 2.149236 6.489889 3.333539 1.823388 2.224894 7.074919 7.900788 0.978411 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2293,-.7315,-.1999;1.3942,-1.4971,-.295;-.84,-1.3257,-.8748;-.0979,-.4872,1.139;.5047,.5921,-.8952;-.2913,1.2356,-.891;1.3374,1.0657,-.568;3.1014,-1.1821,.3341;-3.9709,-1.9903,.0513;-1.8255,.5133,1.7075;2.6872,1.6894,-.0483;2.6435,2.2664,.7206;-1.478,2.1722,-.7109;-2.003,1.8186,.0614;3.2799,.9385,.1912;-2.0897,2.2883,-1.4442;-3.5251,-1.1662,-.164;-2.6417,-1.4068,-.4879;3.8854,-.6457,.5405;4.6242,-1.0531,.0789;-2.6107,.9503,1.3489;-3.1245,.2172,.9542; 1.3088818 0.5292948 0.4463747 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= 498 RedAO= T EigKep= 4.71D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554208346265 -783.591869167430 -0.037660821166 -783.592074225776 -0.000205058346 -783.592341062222 -0.000266836446 -783.592357855326 -0.000016793103 -783.592358958367 -0.000001103041 -783.592359024283 -0.000000065917 -783.592359035728 -0.000000011445 -783.592359035779 -0.000000000051 -783.592359035856 -0.000000000077 -783.592359036 10 7.810554893674e+02 -3.203761242365e+03 9.670592163544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2245.500S Fri Sep 30 03:07:25 2022 -24.65616 -24.65499 -24.64846 -19.17672 -19.15431 -19.15153 -19.14807 -19.13991 -19.12674 -6.86723 -1.21039 -1.17030 -1.16366 -1.07723 -1.04747 -1.03767 -1.03222 -1.02849 -1.01057 -0.60241 -0.60102 -0.57297 -0.56051 -0.55839 -0.55595 -0.54081 -0.52702 -0.51130 -0.50738 -0.45536 -0.44117 -0.42986 -0.42475 -0.41946 -0.41654 -0.40921 -0.40599 -0.39447 -0.38579 -0.37914 -0.37324 -0.35237 -0.34892 -0.34630 -0.33363 -0.32297 -0.01491 -0.00082 0.01731 0.03048 0.04504 0.05692 0.07908 0.09534 0.09900 0.11003 0.11197 0.12737 0.12892 0.13943 0.14749 0.14911 0.15549 0.15912 0.16976 0.17313 0.17485 0.17755 0.18337 0.19538 0.20488 0.21357 0.21509 0.21838 0.23332 0.24028 0.24299 0.24903 0.25434 0.25867 0.26557 0.27540 0.27630 0.28338 0.28751 0.29144 0.30323 0.30844 0.31472 0.32748 0.33120 0.34863 0.36774 0.37571 0.38409 0.39004 0.41077 0.41699 0.42060 0.43620 0.43857 0.45207 0.46408 0.47525 0.48160 0.48416 0.49571 0.50396 0.51462 0.52236 0.53701 0.54135 0.54678 0.55737 0.57310 0.59146 0.60456 0.62069 0.62097 0.62331 0.64574 0.65677 0.67020 0.67861 0.68590 0.69891 0.71139 0.72101 0.74043 0.75705 0.76730 0.77686 0.79349 0.79536 0.80525 0.82118 0.82722 0.84107 0.84516 0.85588 0.86268 0.88581 0.88885 0.90599 0.92453 0.92960 0.93631 0.94958 0.95435 0.95924 0.97701 0.99885 0.99950 1.00364 1.01674 1.02255 1.03873 1.04026 1.05099 1.06537 1.06949 1.07951 1.09512 1.10226 1.10397 1.11111 1.12369 1.13015 1.15151 1.15644 1.16559 1.17889 1.18411 1.19846 1.20801 1.21286 1.21839 1.22599 1.24453 1.25037 1.26912 1.27348 1.28160 1.29807 1.31068 1.31412 1.32273 1.34075 1.35534 1.36481 1.36723 1.37487 1.38870 1.39580 1.41233 1.42049 1.42777 1.45065 1.45867 1.47355 1.47906 1.50226 1.50797 1.51663 1.52182 1.54090 1.55179 1.56910 1.57762 1.59348 1.59952 1.61542 1.62639 1.63369 1.65520 1.66850 1.68770 1.70198 1.71062 1.73237 1.73792 1.77156 1.78918 1.79901 1.81723 1.82978 1.84208 1.87977 1.92124 1.96694 1.98422 2.00519 2.03278 2.06687 2.10921 2.12736 2.16034 2.17453 2.22985 2.23627 2.26606 2.30092 2.33349 2.35501 2.38453 2.51076 2.59027 2.61245 2.63877 2.67052 2.70629 2.72510 2.73591 2.74473 2.75798 2.76854 2.77241 2.80333 2.82828 2.84752 2.88689 2.91126 2.97307 3.02862 3.09273 3.12055 3.13174 3.15160 3.15389 3.17851 3.22015 3.23605 3.25704 3.28872 3.30680 3.31892 3.33193 3.35102 3.36921 3.37561 3.37843 3.40452 3.41223 3.42031 3.42924 3.44841 3.45793 3.46783 3.47027 3.49080 3.49732 3.51084 3.56220 3.61190 3.63417 3.66360 3.71909 3.73130 3.74497 3.78428 3.82536 3.86626 3.97080 3.98600 3.99176 4.01523 4.04369 4.08553 4.09669 4.12189 4.14763 4.16645 4.18325 4.23291 4.24786 4.26967 4.29299 4.31628 4.32650 4.35016 4.39395 4.60532 4.61093 4.61778 4.63054 4.63509 4.65908 4.67524 4.69349 4.70920 4.71962 4.72629 4.74077 4.76338 4.76729 4.79214 4.80525 4.81383 4.82261 4.84661 4.85743 4.89279 4.90369 4.95893 4.96998 4.98871 5.02559 5.02916 5.04525 5.05787 5.07368 5.08217 5.09062 5.09802 5.13472 5.13719 5.14894 5.15539 5.16322 5.17113 5.21546 5.21940 5.22450 5.24254 5.26619 5.27649 5.28600 5.30002 5.31180 5.33444 5.37574 5.39385 5.39664 5.40942 5.43379 5.44608 5.45328 5.46108 5.46859 5.50597 5.51848 5.53308 5.55540 5.56912 5.58078 5.59312 5.60218 5.62769 5.65577 5.67505 5.70675 5.72632 5.74331 5.74889 5.77864 5.77942 5.80905 5.82330 5.87660 5.91212 6.08753 6.43204 6.45869 6.47943 6.52839 6.55140 6.57952 6.64096 6.64269 6.64482 6.65423 6.68234 6.71767 6.72132 6.75144 6.77571 6.79437 6.86757 6.90191 6.91104 6.91578 6.93786 6.95042 6.97968 6.99200 7.00506 7.00927 7.03005 7.04752 7.05644 7.07769 7.10719 7.15642 7.17895 7.23366 7.34190 7.35618 7.43508 7.44252 7.47363 7.64482 8.03341 8.04572 14.33950 14.34176 14.36771 14.37954 14.38021 14.38733 14.39504 14.41234 14.41506 14.42629 14.42776 14.43647 14.44181 14.44781 14.45066 14.46344 14.47494 14.57478 14.64780 14.65409 14.65694 14.65937 14.68382 14.78954 14.94438 15.01510 15.02817 15.05631 15.07294 15.08691 16.00253 19.32876 19.34480 19.36033 19.36496 19.37852 19.39370 19.40642 19.44375 19.44590 19.49063 19.51284 19.57337 19.59386 19.61465 19.66541 49.97618 49.99172 49.99913 50.01122 50.04498 50.08862 66.99037 67.07018 67.07423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.205639 -0.447586 -0.445595 -0.384476 -1.115231 0.619212 0.604688 0.373945 0.241290 0.280926 -0.667505 0.229605 -0.708779 0.457171 0.434764 0.233084 -0.627960 0.367719 -0.623644 0.237911 -0.633190 0.368011 -0.00000 1.1545 0.2244 -0.6450 1.3414 -46.5225 -56.5976 -63.2601 4.0489 3.1202 -1.5072 8.9376 -1.1375 -7.8000 4.0489 3.1202 -1.5072 47.7456 -15.1485 -5.7195 -7.5258 -41.8579 -13.6817 -2.5530 6.6224 2.1094 26.9388 -1554.7189 -625.5208 -263.3087 0.9786 -33.4301 54.5550 2.9760 18.1478 -11.4417 -307.7654 -399.8394 -140.4744 -7.4339 43.3575 2.9517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592359 RMSD=2.626e-09 Dipole=0.298857,0.1132585,-0.4199471 Quadrupole=-5.6503895,1.735793,3.9145965,2.4031217,0.3504505,-4.8906422 PG=C01 [X(B1F3H12O6)] 0 0.6135335331 0.2346041201 0.3467758171 0 1.6075989225 1.1979683156 0.1575712673 0 1.017694846 -0.7611783259 1.2395796709 0 -0.581927825 0.8287485532 0.7678250307 0 0.3870390556 -0.4452164669 -0.9940486793 0 -0.3243216218 -1.1808185238 -0.9706017408 0 0.2014056093 0.1947890321 -1.7560844108 0 1.6575718144 2.6827612451 -0.9390353053 0 -0.4446044178 -2.0727587367 3.9308569168 0 -2.2660847843 -0.2743433817 1.2734774962 0 -0.003891 1.269172018 -2.8894729029 0 -0.9011071947 1.5751436802 -3.0549523708 0 -1.4899782817 -2.154750927 -0.8672845518 0 -2.0091747169 -1.8898423668 -0.0564879128 0 0.5262611479 2.0614161969 -2.637007442 0 -1.3005763729 -3.0948710554 -0.791907741 0 -0.6263093918 -2.164370193 2.9913165738 0 0.0915095132 -1.7052490636 2.5252865327 0 1.4970106081 3.1900065749 -1.7525780241 0 2.3542837203 3.5100137312 -2.0485293501 0 -2.5982784057 -1.1810782509 1.3332004516 0 -2.0815649595 -1.5697170277 2.0675404077