Gaussian 16 GINC-CIBELES2-155 LAMSABHI Optimization 5H2O-BF3/ CONF2 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4516;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0827,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6773,1.142;2.1753,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2488,-1.0642;-.0001,-1.0686,.76; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070949/Gau-18955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070949/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0349 1.4852 0.9639 0.9877 1.4842 0.9631 0.9636 1.7223 1.7187 1.0355 1.5074 0.9876 0.9641 0.963 0.9632 1.3878 1.387 1.3936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0411 107.8468 103.6959 103.7652 102.2777 102.4961 108.6649 115.1604 114.9461 103.8515 107.0569 104.9878 102.5888 102.9597 103.7754 107.607 107.3886 110.5681 111.0693 109.838 110.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 12 13 5 4 12 13 -1 -1 -1 -1 -2 -2 -2 -2 178.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3318 180.1577 174.5325 180.8334 175.9662 181.5681 176.2524 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -131.2781 98.4858 117.8039 -12.4321 -52.8287 -159.5268 58.9646 -47.7336 49.3283 -61.8008 -57.1996 -168.3286 -134.3603 -23.6917 -3.7403 106.9282 56.7543 176.3984 -63.2036 -175.7675 -56.1234 64.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 553.9283576376 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 53 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00175 0.00418 0.00500 0.00699 0.01224 0.01398 0.01590 0.02239 0.02419 0.02536 0.03072 0.03409 0.03888 0.04243 0.05533 0.06112 0.06244 0.06302 0.07092 0.07559 0.08261 0.08746 0.09830 0.10257 0.11297 0.11803 0.12397 0.12738 0.13405 0.14636 0.17039 0.21426 0.25083 0.26113 0.31673 0.38180 0.42013 0.42869 0.47506 0.49339 0.49984 0.51389 0.54575 0.54674 0.54859 0.54914 0.55681 0.59866 0.74806 1.25719 -3.93671745e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93909 2.90002 1.82577 1.86522 2.88760 1.83480 1.82483 3.33145 3.33174 1.94124 2.83053 1.86475 1.82588 1.82490 1.83505 2.62977 2.63136 2.70648 1.84618 1.92033 1.77261 1.83377 1.69707 1.95815 1.89941 1.99987 1.99504 1.77279 1.92637 1.84581 1.94450 1.69352 1.83212 1.88863 1.88769 1.91688 1.96180 1.90521 1.90334 3.08773 2.91179 3.13728 2.95825 3.15034 3.06081 3.20128 2.99069 -2.61018 1.43430 1.72851 -0.51021 -0.01459 -1.89410 1.95728 0.07777 -0.14232 -2.11413 -2.02167 2.28971 -1.63183 0.31395 0.60968 2.55546 0.98246 3.11201 -1.09577 -3.09133 -0.96179 1.11362 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00004 -0.00010 -0.00000 0.00000 -0.00023 -0.00001 0.00000 -0.00026 0.00006 0.00004 -0.00008 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00014 0.00009 0.00003 0.00009 -0.00017 -0.00002 -0.00002 -0.00008 -0.00007 -0.00038 0.00000 -0.00083 -0.00008 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00007 -0.00002 -0.00018 0.00027 -0.00013 0.00027 0.00013 0.00024 0.00034 0.00052 0.00017 0.00035 -0.00035 -0.00020 -0.00007 0.00008 -0.00002 0.00037 -0.00012 0.00027 -0.00028 -0.00047 -0.00047 -0.00066 0.00003 0.00002 0.00004 -0.00008 -0.00009 -0.00007 0.00004 -0.00010 -0.00000 0.00000 -0.00023 -0.00001 0.00000 -0.00026 0.00006 0.00004 -0.00008 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00014 0.00009 0.00003 0.00009 -0.00017 -0.00002 -0.00002 -0.00008 -0.00007 -0.00038 0.00000 -0.00083 -0.00008 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00007 -0.00002 -0.00018 0.00027 -0.00013 0.00027 0.00013 0.00024 0.00034 0.00052 0.00017 0.00035 -0.00035 -0.00020 -0.00007 0.00008 -0.00002 0.00037 -0.00012 0.00027 -0.00028 -0.00047 -0.00047 -0.00066 0.00003 0.00002 0.00004 -0.00008 -0.00009 -0.00007 1.93913 2.89991 1.82577 1.86523 2.88738 1.83479 1.82483 3.33119 3.33181 1.94128 2.83044 1.86476 1.82589 1.82490 1.83504 2.62979 2.63137 2.70650 1.84623 1.92047 1.77270 1.83380 1.69716 1.95799 1.89939 1.99985 1.99496 1.77272 1.92599 1.84582 1.94367 1.69345 1.83212 1.88863 1.88769 1.91693 1.96180 1.90518 1.90334 3.08767 2.91177 3.13710 2.95852 3.15021 3.06108 3.20140 2.99093 -2.60983 1.43482 1.72868 -0.50985 -0.01494 -1.89429 1.95720 0.07785 -0.14234 -2.11376 -2.02179 2.28998 -1.63211 0.31349 0.60921 2.55481 0.98249 3.11203 -1.09573 -3.09142 -0.96188 1.11355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001336 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.968348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0261 1.5346 0.9662 0.987 1.5281 0.9709 0.9657 1.7629 1.7631 1.0273 1.4979 0.9868 0.9662 0.9657 0.9711 1.3916 1.3925 1.4322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7782 110.0269 101.5631 105.0675 97.235 112.194 108.8283 114.5839 114.3076 101.5734 110.3727 105.7573 111.4115 97.0318 104.9726 108.2107 108.1568 109.8294 112.4029 109.1605 109.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 12 13 5 4 12 -1 -1 -1 -1 -2 -2 -2 176.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8333 179.753 169.4955 180.5011 175.3712 183.4197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -149.5521 82.1791 99.0361 -29.2327 -0.8359 -108.5237 112.1436 4.4558 -8.1543 -121.1307 -115.8331 131.1906 -93.4968 17.9882 34.9321 146.4172 56.2907 178.3048 -62.7829 -177.1204 -55.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0175423989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7891,1.1667,-.5808;2.0075,1.9644,.2247;2.6757,2.1232,-.4517;-3.4907,-.3987,.4828;-2.869,-.8236,1.0833;2.4096,1.2957,.8302;-3.4302,-.9265,-.3211;.1007,.703,-.8343;.883,1.2325,-.4099;-2.0826,1.8019,-.2216;-2.6528,1.0416,.047;-1.9363,2.3025,.5892;2.9799,-.005,1.798;3.1925,-.6772,1.142;2.1754,-.335,2.2122;.138,-.7852,-.5975;-.9136,-1.3495,-1.3058;1.3591,-1.2487,-1.0642;-.0001,-1.0686,.76; 0.000000 3.017632 0.000000 3.596717 0.963907 0.000000 3.298564 5.990088 6.727397 0.000000 3.325132 5.682469 6.464016 0.963115 0.000000 3.498485 0.987666 1.548781 6.148626 5.693811 0.000000 3.379977 6.182526 6.826398 0.963606 1.515844 6.353518 0.000000 1.034880 2.519591 2.965464 3.980811 3.850556 2.907386 3.922489 0.000000 1.682045 1.484242 2.002252 4.752562 4.531503 1.967902 4.824156 1.035548 0.000000 1.485191 4.117638 4.774726 2.705779 3.035465 4.641439 3.044598 2.519904 3.025632 0.000000 1.970640 4.754148 5.460027 1.722282 2.144600 5.128976 2.147784 2.910904 3.570310 0.987587 0.000000 1.993804 3.975059 4.731422 3.118286 3.299446 4.467550 3.672396 2.955381 3.176726 0.964092 1.548311 0.000000 4.608387 2.701773 3.111741 6.614677 5.949042 1.718671 6.813919 3.964856 3.286905 5.742249 5.990771 5.563777 0.000000 4.713923 3.037090 3.263344 6.721407 6.063556 2.145399 6.786954 3.920426 3.374838 5.986020 6.190399 5.957293 0.963029 0.000000 4.340979 3.043979 3.659161 5.924459 5.192197 2.150384 6.179782 3.829186 3.317085 5.349809 5.467587 5.147510 0.963222 1.515579 0.000000 2.160962 3.425112 3.862674 3.805817 3.445099 3.395425 3.581695 1.507416 2.159031 3.430113 3.397270 3.904519 3.797838 3.516703 3.499675 0.000000 2.621487 4.675155 5.066800 3.277923 3.131759 4.754320 2.735298 2.337499 3.270622 3.531729 3.251493 4.239579 5.157596 4.827373 4.790308 1.387804 0.000000 3.268420 3.522203 3.671355 5.161077 4.761250 3.341681 4.857313 2.333595 2.609865 4.675650 4.751415 5.119080 3.516574 2.924944 3.498005 1.386981 2.287722 0.000000 2.723404 3.676463 4.337752 3.565098 2.897430 3.376679 3.599231 2.385501 2.728344 3.679702 3.463834 3.891349 3.330075 3.239111 2.716558 1.393634 2.276165 2.282061 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7875,1.0755,-.6878;2.1525,1.7228,-.4792;2.7147,1.6619,-1.2598;-3.3937,.0698,1.0662;-2.7175,-.2817,1.6551;2.5954,1.1591,.2002;-3.5005,-.6202,.4021;.0143,.4762,-.9506;.8908,.9972,-.7697;-1.9573,1.907,-.3059;-2.532,1.2865,.2041;-1.6477,2.55,.3423;3.2149,.0405,1.3485;3.2706,-.7746,.8386;2.4643,-.1061,1.934;-.0208,-.923,-.3908;-1.2102,-1.5092,-.8003;1.0732,-1.6028,-.9052;.0378,-.8949,1.0013; 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0.000000 3.041032 0.000000 3.698002 0.966157 0.000000 3.204122 5.091792 5.962014 0.000000 2.915459 4.609155 5.411604 0.970935 0.000000 3.396902 0.987033 1.557660 4.845819 4.286897 0.000000 3.818665 5.965181 6.803451 0.965657 1.537099 5.728200 0.000000 1.026124 2.554354 3.035303 3.802920 3.274445 2.898857 4.421398 0.000000 1.669902 1.528053 2.068716 4.209021 3.686540 1.978339 4.966304 1.027259 0.000000 1.534623 4.164730 4.944347 2.732531 2.938797 4.483511 3.246535 2.559832 3.057988 0.000000 1.984044 4.432231 5.281329 1.762927 2.117019 4.538600 2.307929 2.904185 3.386497 0.986784 0.000000 2.078708 4.067608 4.885567 3.194890 3.509305 4.449539 3.820352 3.043907 3.261661 0.966217 1.557292 0.000000 4.218666 2.731528 3.216610 4.493045 3.835041 1.763083 5.306042 3.798389 3.200309 5.140013 4.849601 5.237909 0.000000 4.958520 3.254739 3.491511 5.302872 4.568655 2.298727 6.054910 4.397406 3.801243 5.997631 5.723562 6.142183 0.965695 0.000000 3.684261 2.937290 3.477875 3.824514 3.054600 2.114383 4.565089 3.265572 2.909159 4.632482 4.278091 4.893559 0.971066 1.536258 0.000000 2.139003 3.428799 3.808936 3.680243 2.883977 3.391985 4.121637 1.497850 2.136719 3.431406 3.415478 4.118844 3.656270 4.072519 2.861903 0.000000 2.610926 4.698828 5.074920 3.807943 3.143535 4.748141 3.941049 2.341575 3.262636 3.533925 3.515117 4.411805 4.955604 5.374535 4.089764 1.391617 0.000000 3.263858 3.526667 3.563680 4.970618 4.104417 3.449354 5.421871 2.341445 2.598873 4.702928 4.765019 5.303029 3.738973 3.839682 3.091815 1.392456 2.313561 0.000000 2.710499 3.645079 4.211451 2.860698 1.921683 3.254945 3.365032 2.397955 2.714692 3.641881 3.253989 4.246729 2.860520 3.350562 1.918833 1.432209 2.301335 2.300484 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8466,.1162,-1.3235;2.0223,1.1185,-1.4351;2.7869,.6351,-1.7746;-2.307,1.3822,1.2321;-1.5776,.7701,1.4221;2.2229,1.3067,-.4872;-3.0828,.9848,1.6476;.0086,-.4319,-1.1781;.822,.1807,-1.3138;-2.1383,.9339,-1.4581;-2.3139,1.1826,-.5194;-1.9643,1.7637,-1.9213;2.1845,1.4979,1.265;2.9705,1.1187,1.6784;1.4757,.8573,1.439;.0353,-1.2191,.0959;-1.0828,-2.0474,.1188;1.2281,-1.9364,.1378;-.0153,-.33,1.2175; 1.0749258 0.8622698 0.7439672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 6.57535332e-01 1.24051942e+00 9.53506006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.003283672 -0.002553004 -0.000607041 0.000271780 0.002174651 0.001185721 0.001721648 0.001556874 -0.001902166 -0.002221290 0.002066771 0.000204201 0.002342181 -0.001719568 0.003135770 0.000550116 -0.000912872 0.000750478 -0.000452154 -0.001859719 -0.003278469 -0.000026085 0.001800234 0.000200362 -0.002740720 -0.003240230 -0.001527087 -0.001776726 0.001518133 -0.000974610 -0.000978696 -0.000729771 0.000363898 0.000063632 0.002265807 0.001671858 0.001704408 0.002462922 0.001331353 0.001650532 -0.002696685 -0.002661944 -0.003217413 -0.001056381 0.002163407 -0.000892372 0.007832715 -0.001296937 -0.008252737 -0.003443746 -0.005699464 0.009515144 -0.002793560 -0.002934497 -0.000544919 -0.000672569 0.009875168 0.009875168 0.003082449 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107483271206 -707.107483710445 -0.000000439238 -707.107483712716 -0.000000002271 -707.107483714777 -0.000000002061 -707.107483714953 -0.000000000176 -707.107483714961 -0.000000000007 -707.107483715 6 7.048363869683e+02 -2.804461428014e+03 8.293208676344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16982.300S Fri Apr 21 22:51:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.579952 -0.766100 0.332593 -0.572243 0.299296 0.446051 0.300848 -0.921276 0.580744 -0.752869 0.437783 0.326718 -0.577293 0.300431 0.302546 0.912390 -0.414875 -0.409662 -0.405034 -0.00000 -24.66051 -24.65147 -24.65142 -19.16846 -19.13853 -19.13797 -19.13549 -19.13547 -6.87422 -1.21211 -1.16856 -1.16693 -1.06854 -1.03226 -1.02850 -1.01771 -1.01493 -0.59648 -0.58658 -0.55241 -0.54780 -0.54480 -0.53839 -0.52875 -0.51388 -0.50252 -0.44380 -0.43699 -0.42868 -0.41749 -0.41158 -0.40949 -0.40428 -0.39389 -0.39014 -0.37989 -0.37466 -0.34184 -0.33720 -0.33240 -0.33039 -0.00591 0.01993 0.02845 0.03026 0.07588 0.07881 0.08944 0.10234 0.10713 0.13140 0.14154 0.14487 0.15488 0.15871 0.16259 0.16757 0.17512 0.17799 0.18657 0.19638 0.20728 0.21415 0.22149 0.22879 0.23389 0.24221 0.25374 0.25671 0.26468 0.27157 0.27656 0.28048 0.28909 0.29136 0.29480 0.30697 0.31105 0.32185 0.33079 0.34846 0.34979 0.37154 0.38429 0.39100 0.41171 0.42030 0.44669 0.46989 0.49403 0.49872 0.50580 0.51549 0.52679 0.53654 0.53718 0.55515 0.56564 0.58246 0.59226 0.62394 0.66183 0.66986 0.68482 0.74240 0.91654 0.92974 0.94736 0.96806 0.97082 0.98020 0.99879 1.00215 1.01520 1.02376 1.02869 1.06815 1.08702 1.09404 1.09856 1.10656 1.15535 1.21942 1.22059 1.24062 1.26510 1.28279 1.30425 1.30976 1.32067 1.34059 1.34700 1.35260 1.36730 1.37414 1.37923 1.38382 1.39639 1.40060 1.43705 1.44125 1.45254 1.47472 1.47645 1.52907 1.55838 1.57025 1.59268 1.61347 1.63581 1.64149 1.65163 1.69980 1.73528 1.75833 1.76781 1.80825 1.84246 1.95263 1.99994 2.00484 2.01289 2.02024 2.02642 2.03533 2.09357 2.19206 2.19772 2.25485 2.27885 2.31468 2.36216 2.36612 2.39734 2.39983 2.59728 2.59984 2.61960 2.65599 2.68591 2.69757 2.72051 2.76907 2.81876 2.87087 3.07823 3.08738 3.09948 3.11232 3.11591 3.15449 3.17133 3.18263 3.24501 3.25256 3.29098 3.30257 3.32540 3.32886 3.45241 3.60360 3.65966 3.68661 3.71237 3.76791 3.77425 3.79550 3.80057 3.80396 3.83652 3.83797 3.86984 3.87979 3.88649 3.90403 3.91314 3.91732 3.94541 3.97232 4.07857 4.23510 4.25489 4.37509 4.62815 4.64923 4.97707 4.99268 4.99822 5.00985 5.08468 5.34335 5.36603 5.38073 5.40436 5.52663 5.61457 5.61772 5.64441 5.65342 5.75929 6.30871 6.31902 6.32112 6.38313 6.40223 6.44039 6.51124 6.61076 6.61507 14.53223 49.85974 49.86894 49.88235 49.90952 49.95074 66.82624 66.82986 66.84503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565515 -0.748215 0.332237 -0.659352 0.325873 0.436044 0.325362 -0.871405 0.579341 -0.722041 0.422161 0.323323 -0.647641 0.319881 0.316677 0.922090 -0.400644 -0.388883 -0.430324 -0.00000 7.66304997e-01 1.64600965e+00 -1.67055620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9478 4.1837 -0.4246 4.6344 -37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390 15.3116 -18.6507 3.3391 -3.9514 -3.6035 -4.4390 36.8319 3.8743 4.8549 -13.1078 13.9303 22.0010 5.7414 1.2818 -16.0425 10.7712 -642.5607 -687.5637 -425.4185 5.6870 -74.9322 -33.0174 -41.7267 -9.3536 -19.0289 -291.4502 -151.5556 -185.6179 0.1748 27.9941 -19.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.1074837 3.993E-9 1.261E-5 11.8757581,0.9357135,-12.8114715,1.8237155,-0.6428404,-5.8270633 C01 [X(B1F3H10O5)] 0.5608276 1.0373978 1.3905958 -0.000005756 0.000006407 0.000004399 -0.000001153 -0.000016287 0.000007846 0.000001304 -0.000001039 0.000002619 -0.000001505 0.000007135 -0.000014982 -0.000002131 0.000006236 -0.000003858 0.000006886 0.000019103 -0.000009596 -0.000010792 0.000010107 -0.000006396 0.000014982 -0.000032308 -0.000009857 0.000010209 -0.000000433 0.000001381 -0.000011872 0.000005914 -0.000024427 0.000009627 -0.000013652 -0.000006672 0.000008502 0.000003765 -0.000018963 -0.000027992 -0.000012882 0.000025416 -0.000001264 0.000013653 0.000009061 -0.000002597 0.000005022 0.000014318 0.000020938 0.000029097 0.000010044 -0.000008329 -0.000013494 -0.000008228 0.000008080 -0.000011907 0.000009385 -0.000007138 -0.000004437 0.000018511 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; Gaussian 16 GINC-CIBELES2-155 LAMSABHI Optimization 5H2O-BF3/ CONF2 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; Optimization 5H2O-BF3/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0261 1.5346 0.9662 0.987 1.5281 0.9709 0.9657 1.7629 1.7631 1.0273 1.4979 0.9868 0.9662 0.9657 0.9711 1.3916 1.3925 1.4322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7782 110.0269 101.5631 105.0675 97.235 112.194 108.8283 114.5839 114.3076 101.5734 110.3727 105.7573 111.4115 97.0318 104.9726 108.2107 108.1568 109.8294 112.4029 109.1605 109.0534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 12 13 5 4 12 13 -1 -1 -1 -1 -2 -2 -2 -2 176.9141 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 166.8333 179.753 169.4955 180.5011 175.3712 183.4197 171.354 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -149.5521 82.1791 99.0361 -29.2327 -0.8359 -108.5237 112.1436 4.4558 -8.1543 -121.1307 -115.8331 131.1906 -93.4968 17.9882 34.9321 146.4172 56.2907 178.3048 -62.7829 -177.1204 -55.1063 63.8059 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. 0.00083 0.00133 0.00287 0.00393 0.00540 0.00851 0.00945 0.01024 0.01104 0.01187 0.01205 0.01324 0.01570 0.02062 0.02241 0.02346 0.02432 0.02739 0.03162 0.03288 0.03605 0.03762 0.04229 0.04637 0.06246 0.06826 0.07402 0.07954 0.08049 0.08635 0.09178 0.10415 0.14268 0.18080 0.18949 0.25470 0.29615 0.31994 0.33314 0.35152 0.39625 0.45202 0.45315 0.49241 0.49974 0.52278 0.52318 0.52510 0.52537 0.60806 0.65885 Angle between quadratic step and forces= 61.37 degrees. 1 2 0.00058881 0.00000051 0.00000053 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93909 2.90002 1.82577 1.86522 2.88760 1.83480 1.82483 3.33145 3.33174 1.94124 2.83053 1.86475 1.82588 1.82490 1.83505 2.62977 2.63136 2.70648 1.84618 1.92033 1.77261 1.83377 1.69707 1.95815 1.89941 1.99987 1.99504 1.77279 1.92637 1.84581 1.94450 1.69352 1.83212 1.88863 1.88769 1.91688 1.96180 1.90521 1.90334 3.08773 2.91179 3.13728 2.95825 3.15034 3.06081 3.20128 2.99069 -2.61018 1.43430 1.72851 -0.51021 -0.01459 -1.89410 1.95728 0.07777 -0.14232 -2.11413 -2.02167 2.28971 -1.63183 0.31395 0.60968 2.55546 0.98246 3.11201 -1.09577 -3.09133 -0.96179 1.11362 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00010 -0.00016 -0.00000 -0.00008 -0.00026 0.00000 0.00000 -0.00073 0.00115 0.00005 -0.00017 0.00008 0.00001 0.00001 -0.00002 0.00010 0.00001 0.00007 0.00008 0.00006 0.00032 0.00009 0.00022 -0.00001 0.00004 -0.00003 0.00005 -0.00048 -0.00043 0.00001 -0.00200 -0.00024 -0.00001 -0.00002 0.00008 0.00005 -0.00003 -0.00006 -0.00003 -0.00016 -0.00017 -0.00004 0.00042 0.00019 -0.00012 -0.00006 0.00020 0.00052 0.00048 0.00025 0.00020 -0.00050 0.00002 -0.00031 0.00022 -0.00069 -0.00012 -0.00096 -0.00039 0.00054 0.00017 0.00061 0.00024 -0.00058 -0.00058 -0.00053 -0.00050 -0.00050 -0.00045 0.00010 -0.00016 -0.00000 -0.00008 -0.00026 0.00000 0.00000 -0.00073 0.00115 0.00005 -0.00017 0.00008 0.00001 0.00001 -0.00002 0.00010 0.00001 0.00007 0.00008 0.00006 0.00032 0.00009 0.00022 -0.00001 0.00004 -0.00003 0.00005 -0.00048 -0.00043 0.00001 -0.00200 -0.00024 -0.00001 -0.00002 0.00008 0.00005 -0.00003 -0.00006 -0.00003 -0.00016 -0.00017 -0.00004 0.00042 0.00019 -0.00012 -0.00006 0.00020 0.00052 0.00048 0.00025 0.00020 -0.00050 0.00002 -0.00031 0.00021 -0.00069 -0.00012 -0.00096 -0.00039 0.00054 0.00017 0.00061 0.00024 -0.00058 -0.00058 -0.00053 -0.00050 -0.00050 -0.00045 1.93919 2.89985 1.82577 1.86514 2.88734 1.83481 1.82483 3.33072 3.33289 1.94129 2.83036 1.86483 1.82589 1.82491 1.83503 2.62988 2.63137 2.70655 1.84625 1.92040 1.77294 1.83387 1.69729 1.95815 1.89946 1.99984 1.99509 1.77231 1.92593 1.84582 1.94250 1.69329 1.83211 1.88861 1.88777 1.91694 1.96177 1.90515 1.90332 3.08758 2.91162 3.13725 2.95867 3.15053 3.06068 3.20122 2.99090 -2.60965 1.43477 1.72875 -0.51001 -0.01509 -1.89407 1.95696 0.07798 -0.14301 -2.11425 -2.02263 2.28932 -1.63128 0.31412 0.61029 2.55570 0.98188 3.11143 -1.09630 -3.09184 -0.96228 1.11317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001562 0.000589 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.668333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0261 1.5346 0.9662 0.987 1.5281 0.9709 0.9657 1.7629 1.7631 1.0273 1.4979 0.9868 0.9662 0.9657 0.9711 1.3916 1.3925 1.4322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7782 110.0269 101.5631 105.0675 97.235 112.194 108.8283 114.5839 114.3076 101.5734 110.3727 105.7573 111.4115 97.0318 104.9726 108.2107 108.1568 109.8294 112.4029 109.1605 109.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 12 13 5 4 12 -1 -1 -1 -1 -2 -2 -2 176.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8333 179.753 169.4955 180.5011 175.3712 183.4197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -149.5521 82.1791 99.0361 -29.2327 -0.8359 -108.5237 112.1436 4.4558 -8.1543 -121.1307 -115.8331 131.1906 -93.4968 17.9882 34.9321 146.4172 56.2907 178.3048 -62.7829 -177.1204 -55.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.2050798752 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181384566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.041032 0.000000 3.698002 0.966157 0.000000 3.204122 5.091792 5.962014 0.000000 2.915459 4.609155 5.411604 0.970935 0.000000 3.396902 0.987033 1.557660 4.845819 4.286897 0.000000 3.818665 5.965181 6.803451 0.965657 1.537099 5.728200 0.000000 1.026124 2.554354 3.035303 3.802920 3.274445 2.898857 4.421398 0.000000 1.669902 1.528053 2.068716 4.209021 3.686540 1.978339 4.966304 1.027259 0.000000 1.534623 4.164730 4.944347 2.732531 2.938797 4.483511 3.246535 2.559832 3.057988 0.000000 1.984044 4.432231 5.281329 1.762927 2.117019 4.538600 2.307929 2.904185 3.386497 0.986784 0.000000 2.078708 4.067608 4.885567 3.194890 3.509305 4.449539 3.820352 3.043907 3.261661 0.966217 1.557292 0.000000 4.218666 2.731528 3.216610 4.493045 3.835041 1.763083 5.306042 3.798389 3.200309 5.140013 4.849601 5.237909 0.000000 4.958520 3.254739 3.491511 5.302872 4.568655 2.298727 6.054910 4.397406 3.801243 5.997631 5.723562 6.142183 0.965695 0.000000 3.684261 2.937290 3.477875 3.824514 3.054600 2.114383 4.565089 3.265572 2.909159 4.632482 4.278091 4.893559 0.971066 1.536258 0.000000 2.139003 3.428799 3.808936 3.680243 2.883977 3.391985 4.121637 1.497850 2.136719 3.431406 3.415478 4.118844 3.656270 4.072519 2.861903 0.000000 2.610926 4.698828 5.074920 3.807943 3.143535 4.748141 3.941049 2.341575 3.262636 3.533925 3.515117 4.411805 4.955604 5.374535 4.089764 1.391617 0.000000 3.263858 3.526667 3.563680 4.970618 4.104417 3.449354 5.421871 2.341445 2.598873 4.702928 4.765019 5.303029 3.738973 3.839682 3.091815 1.392456 2.313561 0.000000 2.710499 3.645079 4.211451 2.860698 1.921683 3.254945 3.365032 2.397955 2.714692 3.641881 3.253989 4.246729 2.860520 3.350562 1.918833 1.432209 2.301335 2.300484 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8466,.1162,-1.3235;2.0223,1.1185,-1.4351;2.7869,.6351,-1.7746;-2.307,1.3822,1.2321;-1.5776,.7701,1.4221;2.2229,1.3067,-.4872;-3.0828,.9848,1.6476;.0086,-.4319,-1.1781;.822,.1807,-1.3138;-2.1383,.9339,-1.4581;-2.3139,1.1826,-.5194;-1.9643,1.7637,-1.9213;2.1845,1.4979,1.265;2.9705,1.1187,1.6784;1.4757,.8573,1.439;.0353,-1.2191,.0959;-1.0828,-2.0474,.1188;1.2281,-1.9364,.1378;-.0153,-.33,1.2175; 1.0749258 0.8622698 0.7439672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107483714947 -707.107483715 1 7.048363861209e+02 -2.804461415105e+03 8.293208555727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.64D+01 9.36D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.64D+00 1.50D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.14D-02 2.30D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.07D-04 1.09D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.69D-07 5.28D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 4.51D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 4.17D-13 6.37D-08. 3 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 4.70D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.455 -0.053 67.163 -0.549 -0.028 69.695 70.307 -0.185 63.776 -0.725 -0.301 65.395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2418.300S Fri Apr 21 22:56:24 2023 -24.66051 -24.65147 -24.65142 -19.16846 -19.13853 -19.13797 -19.13549 -19.13547 -6.87422 -1.21211 -1.16856 -1.16693 -1.06854 -1.03226 -1.02850 -1.01771 -1.01493 -0.59648 -0.58658 -0.55241 -0.54780 -0.54480 -0.53839 -0.52875 -0.51388 -0.50252 -0.44380 -0.43699 -0.42868 -0.41749 -0.41158 -0.40949 -0.40428 -0.39389 -0.39014 -0.37989 -0.37466 -0.34184 -0.33720 -0.33240 -0.33039 -0.00591 0.01993 0.02845 0.03026 0.07588 0.07881 0.08944 0.10234 0.10713 0.13140 0.14154 0.14487 0.15488 0.15871 0.16259 0.16757 0.17512 0.17799 0.18657 0.19638 0.20728 0.21415 0.22149 0.22879 0.23389 0.24221 0.25374 0.25671 0.26468 0.27157 0.27656 0.28048 0.28909 0.29136 0.29480 0.30697 0.31105 0.32185 0.33079 0.34846 0.34979 0.37154 0.38429 0.39100 0.41171 0.42030 0.44669 0.46989 0.49403 0.49872 0.50580 0.51549 0.52679 0.53654 0.53718 0.55515 0.56564 0.58246 0.59226 0.62394 0.66183 0.66986 0.68482 0.74240 0.91654 0.92974 0.94736 0.96806 0.97082 0.98020 0.99879 1.00215 1.01520 1.02376 1.02869 1.06815 1.08702 1.09404 1.09856 1.10656 1.15535 1.21942 1.22059 1.24062 1.26510 1.28279 1.30425 1.30976 1.32067 1.34059 1.34700 1.35260 1.36730 1.37414 1.37923 1.38382 1.39639 1.40060 1.43705 1.44125 1.45254 1.47472 1.47645 1.52907 1.55838 1.57025 1.59268 1.61347 1.63581 1.64149 1.65163 1.69980 1.73528 1.75833 1.76781 1.80825 1.84246 1.95263 1.99994 2.00484 2.01289 2.02024 2.02642 2.03533 2.09357 2.19206 2.19772 2.25485 2.27885 2.31468 2.36216 2.36612 2.39734 2.39983 2.59728 2.59984 2.61960 2.65599 2.68591 2.69757 2.72051 2.76907 2.81876 2.87087 3.07823 3.08738 3.09948 3.11232 3.11591 3.15449 3.17133 3.18263 3.24501 3.25256 3.29098 3.30257 3.32540 3.32886 3.45241 3.60360 3.65966 3.68661 3.71237 3.76791 3.77425 3.79550 3.80057 3.80396 3.83652 3.83797 3.86984 3.87979 3.88649 3.90403 3.91314 3.91732 3.94541 3.97232 4.07857 4.23510 4.25489 4.37509 4.62815 4.64923 4.97707 4.99268 4.99822 5.00985 5.08468 5.34335 5.36603 5.38073 5.40436 5.52663 5.61457 5.61772 5.64441 5.65342 5.75929 6.30871 6.31902 6.32112 6.38313 6.40223 6.44039 6.51124 6.61076 6.61507 14.53223 49.85974 49.86894 49.88235 49.90952 49.95074 66.82624 66.82986 66.84503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565515 -0.748215 0.332237 -0.659352 0.325873 0.436044 0.325362 -0.871405 0.579341 -0.722041 0.422161 0.323323 -0.647641 0.319881 0.316677 0.922090 -0.400644 -0.388883 -0.430324 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.020066 -0.008117 0.273452 0.023442 -0.011084 0.922090 -0.400644 -0.388883 -0.430324 -0.00000 7.66304947e-01 1.64600963e+00 -1.67055557e-01 7.34552432e+01 -5.27420319e-02 6.71632719e+01 -5.49111160e-01 -2.75418619e-02 6.96954981e+01 -18.4122 -0.0002 0.0011 0.0011 2.8895 13.6355 29.4628 32.7561 47.7145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7393 30.3498 46.9333 68.5605 96.5891 99.4767 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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) 0 1-A -707.1074837 9.39E-10 1.261E-5 0.1350685 0.1512958 -706.956188 -706.9552438 -707.0165326 11.8757584,0.9357129,-12.8114713,1.8237153,-0.64284,-5.8270635 C01 [X(B1F3H10O5)] 0.5608276 1.0373978 1.3905959 1.4067459 -0.4705375 -0.3076581 -0.4625331 0.5321186 0.0982899 -0.3185461 0.1010057 0.5002627 -0.9152792 -0.2181862 -0.2391973 -0.2488049 -1.0483939 0.0489978 -0.230803 0.0437761 -1.0648363 0.3269162 0.0243047 0.0230095 0.0601569 0.4177535 -0.0003483 -0.0114174 0.0107587 0.3960686 -0.8453303 0.0108452 0.0602932 0.0132051 -0.823217 0.240033 0.0746764 0.226418 -0.9218039 0.6121554 -0.0402708 -0.1183303 -0.0283138 0.3360568 -0.0185539 -0.0881767 -0.02938 0.4693548 0.3433484 0.0285713 -0.0110953 0.0188838 0.793003 -0.3275757 0.0149204 -0.328224 0.7097418 0.393328 -0.00049 -0.0052493 -0.0485229 0.3179931 -0.0454518 -0.0215615 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-0.085042 0.2056807 -0.0752854 -0.667637 -0.777925 -0.0379871 0.0848123 -0.0350392 -0.7188559 0.1888928 0.0834769 0.2047798 -1.3093881 73.4061839|0.7258847|69.0471712|0.4094589|-1.0518302|67.8606581 -0.000005765 0.000006408 0.000004400 -0.000001168 -0.000016268 0.000007846 0.000001318 -0.000001039 0.000002609 -0.000001505 0.000007131 -0.000014982 -0.000002133 0.000006236 -0.000003856 0.000006886 0.000019083 -0.000009583 -0.000010790 0.000010108 -0.000006396 0.000014983 -0.000032278 -0.000009865 0.000010213 -0.000000438 0.000001383 -0.000011866 0.000005911 -0.000024417 0.000009627 -0.000013641 -0.000006681 0.000008500 0.000003758 -0.000018967 -0.000027992 -0.000012880 0.000025408 -0.000001266 0.000013654 0.000009060 -0.000002595 0.000005023 0.000014324 0.000020936 0.000029089 0.000010049 -0.000008346 -0.000013501 -0.000008242 0.000008104 -0.000011913 0.000009377 -0.000007141 -0.000004445 0.000018532 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.2050798752 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181384566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.041032 0.000000 3.698002 0.966157 0.000000 3.204122 5.091792 5.962014 0.000000 2.915459 4.609155 5.411604 0.970935 0.000000 3.396902 0.987033 1.557660 4.845819 4.286897 0.000000 3.818665 5.965181 6.803451 0.965657 1.537099 5.728200 0.000000 1.026124 2.554354 3.035303 3.802920 3.274445 2.898857 4.421398 0.000000 1.669902 1.528053 2.068716 4.209021 3.686540 1.978339 4.966304 1.027259 0.000000 1.534623 4.164730 4.944347 2.732531 2.938797 4.483511 3.246535 2.559832 3.057988 0.000000 1.984044 4.432231 5.281329 1.762927 2.117019 4.538600 2.307929 2.904185 3.386497 0.986784 0.000000 2.078708 4.067608 4.885567 3.194890 3.509305 4.449539 3.820352 3.043907 3.261661 0.966217 1.557292 0.000000 4.218666 2.731528 3.216610 4.493045 3.835041 1.763083 5.306042 3.798389 3.200309 5.140013 4.849601 5.237909 0.000000 4.958520 3.254739 3.491511 5.302872 4.568655 2.298727 6.054910 4.397406 3.801243 5.997631 5.723562 6.142183 0.965695 0.000000 3.684261 2.937290 3.477875 3.824514 3.054600 2.114383 4.565089 3.265572 2.909159 4.632482 4.278091 4.893559 0.971066 1.536258 0.000000 2.139003 3.428799 3.808936 3.680243 2.883977 3.391985 4.121637 1.497850 2.136719 3.431406 3.415478 4.118844 3.656270 4.072519 2.861903 0.000000 2.610926 4.698828 5.074920 3.807943 3.143535 4.748141 3.941049 2.341575 3.262636 3.533925 3.515117 4.411805 4.955604 5.374535 4.089764 1.391617 0.000000 3.263858 3.526667 3.563680 4.970618 4.104417 3.449354 5.421871 2.341445 2.598873 4.702928 4.765019 5.303029 3.738973 3.839682 3.091815 1.392456 2.313561 0.000000 2.710499 3.645079 4.211451 2.860698 1.921683 3.254945 3.365032 2.397955 2.714692 3.641881 3.253989 4.246729 2.860520 3.350562 1.918833 1.432209 2.301335 2.300484 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8466,.1162,-1.3235;2.0223,1.1185,-1.4351;2.7869,.6351,-1.7746;-2.307,1.3822,1.2321;-1.5776,.7701,1.4221;2.2229,1.3067,-.4872;-3.0828,.9848,1.6476;.0086,-.4319,-1.1781;.822,.1807,-1.3138;-2.1383,.9339,-1.4581;-2.3139,1.1826,-.5194;-1.9643,1.7637,-1.9213;2.1845,1.4979,1.265;2.9705,1.1187,1.6784;1.4757,.8573,1.439;.0353,-1.2191,.0959;-1.0828,-2.0474,.1188;1.2281,-1.9364,.1378;-.0153,-.33,1.2175; 1.0749258 0.8622698 0.7439672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107483714963 -707.107483715 1 7.048363878912e+02 -2.804461417108e+03 8.293208558057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53.800S Fri Apr 21 22:56:31 2023 -24.66051 -24.65147 -24.65142 -19.16846 -19.13853 -19.13797 -19.13549 -19.13547 -6.87422 -1.21211 -1.16856 -1.16693 -1.06854 -1.03226 -1.02850 -1.01771 -1.01493 -0.59648 -0.58658 -0.55241 -0.54780 -0.54480 -0.53839 -0.52875 -0.51388 -0.50252 -0.44380 -0.43699 -0.42868 -0.41749 -0.41158 -0.40949 -0.40428 -0.39389 -0.39014 -0.37989 -0.37466 -0.34183 -0.33720 -0.33240 -0.33039 -0.00591 0.01993 0.02845 0.03026 0.07588 0.07881 0.08944 0.10234 0.10713 0.13140 0.14154 0.14487 0.15488 0.15871 0.16259 0.16757 0.17512 0.17799 0.18657 0.19638 0.20728 0.21415 0.22149 0.22879 0.23389 0.24221 0.25374 0.25671 0.26468 0.27157 0.27656 0.28048 0.28909 0.29136 0.29480 0.30697 0.31105 0.32185 0.33079 0.34846 0.34979 0.37154 0.38429 0.39100 0.41171 0.42030 0.44669 0.46989 0.49403 0.49872 0.50580 0.51549 0.52679 0.53654 0.53718 0.55515 0.56564 0.58246 0.59226 0.62394 0.66183 0.66986 0.68482 0.74240 0.91654 0.92974 0.94736 0.96806 0.97082 0.98020 0.99879 1.00215 1.01520 1.02376 1.02869 1.06815 1.08702 1.09404 1.09856 1.10656 1.15535 1.21942 1.22059 1.24062 1.26510 1.28279 1.30425 1.30976 1.32067 1.34059 1.34700 1.35260 1.36730 1.37414 1.37923 1.38382 1.39639 1.40060 1.43705 1.44125 1.45254 1.47472 1.47645 1.52907 1.55838 1.57025 1.59268 1.61347 1.63581 1.64149 1.65163 1.69980 1.73528 1.75833 1.76781 1.80825 1.84246 1.95263 1.99994 2.00484 2.01289 2.02024 2.02642 2.03533 2.09357 2.19206 2.19772 2.25485 2.27885 2.31468 2.36216 2.36612 2.39734 2.39983 2.59728 2.59984 2.61960 2.65599 2.68591 2.69757 2.72051 2.76907 2.81876 2.87087 3.07823 3.08738 3.09948 3.11232 3.11591 3.15449 3.17133 3.18263 3.24501 3.25256 3.29098 3.30257 3.32540 3.32886 3.45241 3.60360 3.65966 3.68661 3.71237 3.76791 3.77425 3.79550 3.80057 3.80396 3.83652 3.83797 3.86984 3.87979 3.88649 3.90403 3.91314 3.91732 3.94541 3.97232 4.07857 4.23510 4.25489 4.37509 4.62815 4.64923 4.97707 4.99268 4.99822 5.00985 5.08468 5.34335 5.36603 5.38073 5.40436 5.52663 5.61457 5.61772 5.64441 5.65342 5.75929 6.30871 6.31902 6.32112 6.38313 6.40223 6.44039 6.51124 6.61076 6.61507 14.53223 49.85974 49.86894 49.88235 49.90952 49.95074 66.82624 66.82986 66.84503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565515 -0.748215 0.332237 -0.659352 0.325873 0.436044 0.325362 -0.871405 0.579341 -0.722042 0.422161 0.323323 -0.647641 0.319881 0.316677 0.922090 -0.400644 -0.388883 -0.430324 -0.00000 1.9478 4.1837 -0.4246 4.6344 -37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390 15.3116 -18.6507 3.3391 -3.9514 -3.6035 -4.4390 36.8319 3.8743 4.8549 -13.1078 13.9303 22.0010 5.7414 1.2818 -16.0425 10.7712 -642.5607 -687.5637 -425.4185 5.6870 -74.9322 -33.0174 -41.7267 -9.3536 -19.0289 -291.4502 -151.5556 -185.6179 0.1748 27.9941 -19.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-155 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1074837 RMSD=8.760e-10 Dipole=0.5608276,1.0373979,1.3905959 Quadrupole=11.8757578,0.9357137,-12.8114715,1.8237155,-0.6428405,-5.8270633 PG=C01 [X(B1F3H10O5)] 0 -0.7891740427 1.2002822919 -0.849089297 0 1.9344886587 1.921781586 0.2950149341 0 2.7657701704 1.9802121449 -0.1938783802 0 -2.492339622 -0.3482062395 1.3797686946 0 -1.700097215 -0.8080693076 1.0579095329 0 2.0738284021 1.2238581001 0.9789167271 0 -3.2278465549 -0.9368997044 1.1677229811 0 0.1215796639 0.8163752664 -1.1249020196 0 0.8567887396 1.2826865034 -0.5796658417 0 -2.166641132 1.7028031533 -0.3961831005 0 -2.4075080454 1.0320290818 0.2863032358 0 -2.0799777053 2.5401747001 0.0780246154 0 1.9450426831 -0.1628919213 2.0600275016 0 2.7559263396 -0.6873273882 2.0588501752 0 1.3156070033 -0.6729505739 1.5246576161 0 0.1976799929 -0.6794649264 -1.1098601392 0 -0.8083810037 -1.1744181479 -1.9341540512 0 1.4681277869 -1.0536528114 -1.5398358846 0 -0.0061305551 -1.162919504 0.2227896389 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.2050798752 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181384566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.041032 0.000000 3.698002 0.966157 0.000000 3.204122 5.091792 5.962014 0.000000 2.915459 4.609155 5.411604 0.970935 0.000000 3.396902 0.987033 1.557660 4.845819 4.286897 0.000000 3.818665 5.965181 6.803451 0.965657 1.537099 5.728200 0.000000 1.026124 2.554354 3.035303 3.802920 3.274445 2.898857 4.421398 0.000000 1.669902 1.528053 2.068716 4.209021 3.686540 1.978339 4.966304 1.027259 0.000000 1.534623 4.164730 4.944347 2.732531 2.938797 4.483511 3.246535 2.559832 3.057988 0.000000 1.984044 4.432231 5.281329 1.762927 2.117019 4.538600 2.307929 2.904185 3.386497 0.986784 0.000000 2.078708 4.067608 4.885567 3.194890 3.509305 4.449539 3.820352 3.043907 3.261661 0.966217 1.557292 0.000000 4.218666 2.731528 3.216610 4.493045 3.835041 1.763083 5.306042 3.798389 3.200309 5.140013 4.849601 5.237909 0.000000 4.958520 3.254739 3.491511 5.302872 4.568655 2.298727 6.054910 4.397406 3.801243 5.997631 5.723562 6.142183 0.965695 0.000000 3.684261 2.937290 3.477875 3.824514 3.054600 2.114383 4.565089 3.265572 2.909159 4.632482 4.278091 4.893559 0.971066 1.536258 0.000000 2.139003 3.428799 3.808936 3.680243 2.883977 3.391985 4.121637 1.497850 2.136719 3.431406 3.415478 4.118844 3.656270 4.072519 2.861903 0.000000 2.610926 4.698828 5.074920 3.807943 3.143535 4.748141 3.941049 2.341575 3.262636 3.533925 3.515117 4.411805 4.955604 5.374535 4.089764 1.391617 0.000000 3.263858 3.526667 3.563680 4.970618 4.104417 3.449354 5.421871 2.341445 2.598873 4.702928 4.765019 5.303029 3.738973 3.839682 3.091815 1.392456 2.313561 0.000000 2.710499 3.645079 4.211451 2.860698 1.921683 3.254945 3.365032 2.397955 2.714692 3.641881 3.253989 4.246729 2.860520 3.350562 1.918833 1.432209 2.301335 2.300484 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8466,.1162,-1.3235;2.0223,1.1185,-1.4351;2.7869,.6351,-1.7746;-2.307,1.3822,1.2321;-1.5776,.7701,1.4221;2.2229,1.3067,-.4872;-3.0828,.9848,1.6476;.0086,-.4319,-1.1781;.822,.1807,-1.3138;-2.1383,.9339,-1.4581;-2.3139,1.1826,-.5194;-1.9643,1.7637,-1.9213;2.1845,1.4979,1.265;2.9705,1.1187,1.6784;1.4757,.8573,1.439;.0353,-1.2191,.0959;-1.0828,-2.0474,.1188;1.2281,-1.9364,.1378;-.0153,-.33,1.2175; 1.0749258 0.8622698 0.7439672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107483714963 -707.107483715 1 7.048363878912e+02 -2.804461417108e+03 8.293208558057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9112 156.72 0.0400 0.000 41 42 0.66412 41 43 0.16705 -706.816750773 2 Singlet-A 7.9832 155.31 0.0808 0.000 40 42 0.65200 40 43 -0.21305 3 Singlet-A 8.1467 152.19 0.0613 0.000 38 43 0.11874 39 42 0.66336 4 Singlet-A 8.2574 150.15 0.0543 0.000 38 42 0.66498 39 43 0.14671 5 Singlet-A 8.8133 140.68 0.0166 0.000 41 42 -0.19288 41 43 0.65636 6 Singlet-A 8.8390 140.27 0.0149 0.000 40 42 0.23315 40 43 0.64395 7 Singlet-A 8.9741 138.16 0.0100 0.000 37 42 -0.25797 38 42 -0.16996 39 43 0.57992 41 45 0.11782 8 Singlet-A 9.0562 136.91 0.0102 0.000 38 43 0.45705 39 42 -0.16130 39 43 -0.11355 39 45 -0.11123 41 45 0.42329 9 Singlet-A 9.1381 135.68 0.0043 0.000 38 43 -0.42668 39 43 -0.10590 40 45 0.13527 41 45 0.50210 10 Singlet-A 9.1727 135.17 0.0252 0.000 37 42 0.40524 38 43 -0.12751 39 43 0.27543 40 44 0.22912 40 45 -0.34973 41 44 0.17854 11 Singlet-A 9.1775 135.10 0.0028 0.000 37 42 0.11786 40 44 -0.13062 40 45 0.24801 41 44 0.60328 12 Singlet-A 9.1986 134.79 0.0028 0.000 37 42 0.47120 38 43 0.11713 39 43 0.11475 40 44 -0.15698 40 45 0.34895 41 44 -0.27973 13 Singlet-A 9.2398 134.18 0.0012 0.000 40 44 0.60590 40 45 0.29415 14 Singlet-A 9.2474 134.07 0.0152 0.000 36 42 0.13925 37 42 0.10434 38 43 0.12283 39 44 -0.22396 39 45 0.57797 40 45 -0.14849 15 Singlet-A 9.3132 133.13 0.0041 0.000 36 42 0.64570 39 44 0.21369 40 45 0.10617 16 Singlet-A 9.3266 132.94 0.0031 0.000 36 42 -0.17319 38 45 0.11739 39 44 0.57113 39 45 0.30278 40 44 -0.10173 17 Singlet-A 9.3807 132.17 0.0072 0.000 38 45 0.66811 39 44 -0.13870 18 Singlet-A 9.4586 131.08 0.0081 0.000 38 44 0.68089 19 Singlet-A 9.5992 129.16 0.0047 0.000 35 42 0.66810 20 Singlet-A 9.6879 127.98 0.0292 0.000 34 42 0.66896 PT2280.800S Fri Apr 21 23:01:17 2023 -24.66051 -24.65147 -24.65142 -19.16846 -19.13853 -19.13797 -19.13549 -19.13547 -6.87422 -1.21211 -1.16856 -1.16693 -1.06854 -1.03226 -1.02850 -1.01771 -1.01493 -0.59648 -0.58658 -0.55241 -0.54780 -0.54480 -0.53839 -0.52875 -0.51388 -0.50252 -0.44380 -0.43699 -0.42868 -0.41749 -0.41158 -0.40949 -0.40428 -0.39389 -0.39014 -0.37989 -0.37466 -0.34183 -0.33720 -0.33240 -0.33039 -0.00591 0.01993 0.02845 0.03026 0.07588 0.07881 0.08944 0.10234 0.10713 0.13140 0.14154 0.14487 0.15488 0.15871 0.16259 0.16757 0.17512 0.17799 0.18657 0.19638 0.20728 0.21415 0.22149 0.22879 0.23389 0.24221 0.25374 0.25671 0.26468 0.27157 0.27656 0.28048 0.28909 0.29136 0.29480 0.30697 0.31105 0.32185 0.33079 0.34846 0.34979 0.37154 0.38429 0.39100 0.41171 0.42030 0.44669 0.46989 0.49403 0.49872 0.50580 0.51549 0.52679 0.53654 0.53718 0.55515 0.56564 0.58246 0.59226 0.62394 0.66183 0.66986 0.68482 0.74240 0.91654 0.92974 0.94736 0.96806 0.97082 0.98020 0.99879 1.00215 1.01520 1.02376 1.02869 1.06815 1.08702 1.09404 1.09856 1.10656 1.15535 1.21942 1.22059 1.24062 1.26510 1.28279 1.30425 1.30976 1.32067 1.34059 1.34700 1.35260 1.36730 1.37414 1.37923 1.38382 1.39639 1.40060 1.43705 1.44125 1.45254 1.47472 1.47645 1.52907 1.55838 1.57025 1.59268 1.61347 1.63581 1.64149 1.65163 1.69980 1.73528 1.75833 1.76781 1.80825 1.84246 1.95263 1.99994 2.00484 2.01289 2.02024 2.02642 2.03533 2.09357 2.19206 2.19772 2.25485 2.27885 2.31468 2.36216 2.36612 2.39734 2.39983 2.59728 2.59984 2.61960 2.65599 2.68591 2.69757 2.72051 2.76907 2.81876 2.87087 3.07823 3.08738 3.09948 3.11232 3.11591 3.15449 3.17133 3.18263 3.24501 3.25256 3.29098 3.30257 3.32540 3.32886 3.45241 3.60360 3.65966 3.68661 3.71237 3.76791 3.77425 3.79550 3.80057 3.80396 3.83652 3.83797 3.86984 3.87979 3.88649 3.90403 3.91314 3.91732 3.94541 3.97232 4.07857 4.23510 4.25489 4.37509 4.62815 4.64923 4.97707 4.99268 4.99822 5.00985 5.08468 5.34335 5.36603 5.38073 5.40436 5.52663 5.61457 5.61772 5.64441 5.65342 5.75929 6.30871 6.31902 6.32112 6.38313 6.40223 6.44039 6.51124 6.61076 6.61507 14.53223 49.85974 49.86894 49.88235 49.90952 49.95074 66.82624 66.82986 66.84503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.565515 -0.748215 0.332237 -0.659352 0.325873 0.436044 0.325362 -0.871405 0.579341 -0.722042 0.422161 0.323323 -0.647641 0.319881 0.316677 0.922090 -0.400644 -0.388883 -0.430324 -0.00000 1.9478 4.1837 -0.4246 4.6344 -37.3006 -71.2630 -49.2731 -3.9514 -3.6035 -4.4390 15.3116 -18.6507 3.3391 -3.9514 -3.6035 -4.4390 36.8319 3.8743 4.8549 -13.1078 13.9303 22.0010 5.7414 1.2818 -16.0425 10.7712 -642.5607 -687.5637 -425.4185 5.6870 -74.9322 -33.0174 -41.7267 -9.3536 -19.0289 -291.4502 -151.5556 -185.6179 0.1748 27.9941 -19.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-155 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1074837 RMSD=8.760e-10 PG=C01 [X(B1F3H10O5)] 0 -0.7891740427 1.2002822919 -0.849089297 0 1.9344886587 1.921781586 0.2950149341 0 2.7657701704 1.9802121449 -0.1938783802 0 -2.492339622 -0.3482062395 1.3797686946 0 -1.700097215 -0.8080693076 1.0579095329 0 2.0738284021 1.2238581001 0.9789167271 0 -3.2278465549 -0.9368997044 1.1677229811 0 0.1215796639 0.8163752664 -1.1249020196 0 0.8567887396 1.2826865034 -0.5796658417 0 -2.166641132 1.7028031533 -0.3961831005 0 -2.4075080454 1.0320290818 0.2863032358 0 -2.0799777053 2.5401747001 0.0780246154 0 1.9450426831 -0.1628919213 2.0600275016 0 2.7559263396 -0.6873273882 2.0588501752 0 1.3156070033 -0.6729505739 1.5246576161 0 0.1976799929 -0.6794649264 -1.1098601392 0 -0.8083810037 -1.1744181479 -1.9341540512 0 1.4681277869 -1.0536528114 -1.5398358846 0 -0.0061305551 -1.162919504 0.2227896389 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7892,1.2003,-.8491;1.9345,1.9218,.295;2.7658,1.9802,-.1939;-2.4923,-.3482,1.3798;-1.7001,-.8081,1.0579;2.0738,1.2239,.9789;-3.2278,-.9369,1.1677;.1216,.8164,-1.1249;.8568,1.2827,-.5797;-2.1666,1.7028,-.3962;-2.4075,1.032,.2863;-2.08,2.5402,.078;1.945,-.1629,2.06;2.7559,-.6873,2.0589;1.3156,-.673,1.5247;.1977,-.6795,-1.1099;-.8084,-1.1744,-1.9342;1.4681,-1.0537,-1.5398;-.0061,-1.1629,.2228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.2050798752 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0181384566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.041032 0.000000 3.698002 0.966157 0.000000 3.204122 5.091792 5.962014 0.000000 2.915459 4.609155 5.411604 0.970935 0.000000 3.396902 0.987033 1.557660 4.845819 4.286897 0.000000 3.818665 5.965181 6.803451 0.965657 1.537099 5.728200 0.000000 1.026124 2.554354 3.035303 3.802920 3.274445 2.898857 4.421398 0.000000 1.669902 1.528053 2.068716 4.209021 3.686540 1.978339 4.966304 1.027259 0.000000 1.534623 4.164730 4.944347 2.732531 2.938797 4.483511 3.246535 2.559832 3.057988 0.000000 1.984044 4.432231 5.281329 1.762927 2.117019 4.538600 2.307929 2.904185 3.386497 0.986784 0.000000 2.078708 4.067608 4.885567 3.194890 3.509305 4.449539 3.820352 3.043907 3.261661 0.966217 1.557292 0.000000 4.218666 2.731528 3.216610 4.493045 3.835041 1.763083 5.306042 3.798389 3.200309 5.140013 4.849601 5.237909 0.000000 4.958520 3.254739 3.491511 5.302872 4.568655 2.298727 6.054910 4.397406 3.801243 5.997631 5.723562 6.142183 0.965695 0.000000 3.684261 2.937290 3.477875 3.824514 3.054600 2.114383 4.565089 3.265572 2.909159 4.632482 4.278091 4.893559 0.971066 1.536258 0.000000 2.139003 3.428799 3.808936 3.680243 2.883977 3.391985 4.121637 1.497850 2.136719 3.431406 3.415478 4.118844 3.656270 4.072519 2.861903 0.000000 2.610926 4.698828 5.074920 3.807943 3.143535 4.748141 3.941049 2.341575 3.262636 3.533925 3.515117 4.411805 4.955604 5.374535 4.089764 1.391617 0.000000 3.263858 3.526667 3.563680 4.970618 4.104417 3.449354 5.421871 2.341445 2.598873 4.702928 4.765019 5.303029 3.738973 3.839682 3.091815 1.392456 2.313561 0.000000 2.710499 3.645079 4.211451 2.860698 1.921683 3.254945 3.365032 2.397955 2.714692 3.641881 3.253989 4.246729 2.860520 3.350562 1.918833 1.432209 2.301335 2.300484 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8466,.1162,-1.3235;2.0223,1.1185,-1.4351;2.7869,.6351,-1.7746;-2.307,1.3822,1.2321;-1.5776,.7701,1.4221;2.2229,1.3067,-.4872;-3.0828,.9848,1.6476;.0086,-.4319,-1.1781;.822,.1807,-1.3138;-2.1383,.9339,-1.4581;-2.3139,1.1826,-.5194;-1.9643,1.7637,-1.9213;2.1845,1.4979,1.265;2.9705,1.1187,1.6784;1.4757,.8573,1.439;.0353,-1.2191,.0959;-1.0828,-2.0474,.1188;1.2281,-1.9364,.1378;-.0153,-.33,1.2175; 1.0749258 0.8622698 0.7439672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.12D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111314459518 -707.143477438931 -0.032162979413 -707.143630258931 -0.000152820000 -707.143785968501 -0.000155709569 -707.143794925282 -0.000008956782 -707.143795687696 -0.000000762413 -707.143795718869 -0.000000031173 -707.143795727215 -0.000000008346 -707.143795727281 -0.000000000065 -707.143795727315 -0.000000000035 -707.143795727 10 7.047350892818e+02 -2.804661612402e+03 8.295860376967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1043.500S Fri Apr 21 23:03:28 2023 -24.65849 -24.64935 -24.64933 -19.16620 -19.13811 -19.13759 -19.13522 -19.13521 -6.86362 -1.20812 -1.16547 -1.16344 -1.06617 -1.03108 -1.02719 -1.01648 -1.01359 -0.59292 -0.58426 -0.55032 -0.54642 -0.54313 -0.53706 -0.52643 -0.51086 -0.49958 -0.44297 -0.43596 -0.42739 -0.41696 -0.41093 -0.40904 -0.40369 -0.39341 -0.38960 -0.37910 -0.37411 -0.34171 -0.33713 -0.33264 -0.33059 -0.00646 0.01925 0.02810 0.02907 0.07322 0.07626 0.08670 0.10078 0.10526 0.12906 0.13982 0.14232 0.15152 0.15471 0.15767 0.16482 0.16903 0.17564 0.18175 0.18844 0.19874 0.21191 0.21699 0.22509 0.23115 0.23705 0.24583 0.25114 0.25851 0.25993 0.26479 0.26547 0.28063 0.28709 0.29099 0.29423 0.29954 0.30681 0.31519 0.33472 0.33951 0.35987 0.37540 0.38155 0.39385 0.40457 0.41522 0.42971 0.43706 0.44793 0.46570 0.48668 0.49971 0.50754 0.51246 0.51709 0.52616 0.53339 0.54397 0.55096 0.56567 0.58906 0.60265 0.60771 0.62324 0.63163 0.64506 0.65862 0.66510 0.67029 0.69143 0.71236 0.73815 0.75321 0.77164 0.77725 0.79175 0.81168 0.81892 0.83926 0.84227 0.85483 0.85552 0.87066 0.88100 0.90537 0.92388 0.93700 0.94433 0.95191 0.95728 0.97234 0.99120 0.99770 1.01348 1.02741 1.03619 1.04901 1.05519 1.06245 1.08006 1.09313 1.10055 1.10609 1.11748 1.12414 1.14056 1.15354 1.16836 1.18884 1.19319 1.20008 1.20867 1.22618 1.23908 1.24937 1.25688 1.27009 1.28378 1.29844 1.31140 1.31971 1.32900 1.33893 1.34379 1.34994 1.36314 1.37336 1.38822 1.39424 1.40265 1.41711 1.42647 1.44739 1.45822 1.47756 1.48966 1.50811 1.51947 1.54272 1.55013 1.56102 1.57900 1.58530 1.62032 1.62321 1.63403 1.63814 1.65724 1.66505 1.68738 1.69142 1.70661 1.71259 1.75182 1.78284 1.80188 1.80701 1.82507 1.85053 1.87379 1.91210 1.99657 2.02010 2.05032 2.06579 2.10712 2.16017 2.17639 2.19851 2.22664 2.25185 2.29206 2.30338 2.34826 2.41468 2.50526 2.56112 2.61361 2.65895 2.67288 2.71502 2.72629 2.76695 2.78253 2.78674 2.79223 2.81532 2.83699 2.84493 2.89189 2.97368 3.08031 3.09891 3.11224 3.14839 3.17187 3.19395 3.24032 3.26264 3.28849 3.30265 3.31316 3.34516 3.34699 3.36944 3.38963 3.39359 3.43308 3.44333 3.46237 3.47852 3.48440 3.51235 3.51521 3.52778 3.53627 3.60953 3.64925 3.65868 3.71665 3.73781 3.76895 3.81616 3.83437 4.01272 4.02498 4.02857 4.03637 4.05523 4.13258 4.13839 4.14975 4.19903 4.22104 4.26402 4.27820 4.30502 4.33357 4.35653 4.39783 4.61446 4.61924 4.62061 4.63410 4.63546 4.64205 4.67481 4.68407 4.70324 4.70488 4.72346 4.75587 4.77263 4.78649 4.80193 4.81209 4.84302 4.84594 4.85631 4.87892 4.93716 4.95199 4.97092 4.99022 4.99856 5.02045 5.03391 5.05004 5.06533 5.10636 5.12778 5.13028 5.15399 5.16637 5.18234 5.18628 5.22807 5.26625 5.27281 5.29359 5.30135 5.31359 5.32853 5.35321 5.35501 5.39263 5.39840 5.42680 5.44517 5.45784 5.47708 5.48084 5.55583 5.56280 5.59667 5.60119 5.60629 5.63971 5.65242 5.69319 5.71296 5.72283 5.75179 5.75449 5.79947 5.80661 5.81806 5.89435 5.92553 6.07505 6.37560 6.45313 6.47889 6.48345 6.55215 6.58749 6.63779 6.64435 6.64444 6.65239 6.66979 6.70638 6.72931 6.75238 6.75649 6.79982 6.86074 6.89758 6.91074 6.93706 6.94637 6.95136 6.98343 6.99367 7.00699 7.03584 7.04493 7.08429 7.09240 7.12548 7.16778 7.22393 7.33675 7.36525 7.40281 7.43388 7.43919 7.64032 8.02795 8.04688 14.35809 14.35989 14.38111 14.38549 14.39950 14.40948 14.41683 14.41926 14.44195 14.44354 14.45232 14.46317 14.46458 14.47784 14.58366 14.66698 14.66979 14.67926 14.68432 14.77402 14.94613 15.04387 15.04482 15.07419 15.07649 15.99744 19.31754 19.34505 19.34905 19.35933 19.37693 19.38112 19.39470 19.40917 19.43887 19.45365 19.49154 19.56405 19.57034 19.61446 19.62909 49.99398 50.00455 50.01515 50.02887 50.10613 66.98193 67.05843 67.07578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.651006 -0.798934 0.292105 -0.708293 0.390822 0.497287 0.297345 -1.157373 0.672472 -0.782155 0.488828 0.291633 -0.694523 0.292016 0.381953 1.261566 -0.465735 -0.455146 -0.454874 -0.00000 1.8420 4.3277 -0.5416 4.7344 -37.2334 -70.3047 -48.9497 -3.7689 -3.4597 -4.2536 14.9292 -18.1421 3.2129 -3.7689 -3.4597 -4.2536 35.2421 5.4917 3.6110 -12.5968 14.3501 21.2035 5.5030 1.5335 -15.4419 10.3931 -643.3977 -680.6695 -424.9908 5.4870 -72.6015 -31.7167 -39.7967 -8.8785 -19.6553 -288.2973 -151.0406 -183.7927 1.3437 27.1590 -19.1999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-155 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF2water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1437957 RMSD=2.859e-09 Dipole=0.5142674,1.1049557,1.4085944 Quadrupole=11.5617002,0.8485462,-12.4102464,1.778501,-0.5632378,-5.6747918 PG=C01 [X(B1F3H10O5)] 0 -0.7891740427 1.2002822919 -0.849089297 0 1.9344886587 1.921781586 0.2950149341 0 2.7657701704 1.9802121449 -0.1938783802 0 -2.492339622 -0.3482062395 1.3797686946 0 -1.700097215 -0.8080693076 1.0579095329 0 2.0738284021 1.2238581001 0.9789167271 0 -3.2278465549 -0.9368997044 1.1677229811 0 0.1215796639 0.8163752664 -1.1249020196 0 0.8567887396 1.2826865034 -0.5796658417 0 -2.166641132 1.7028031533 -0.3961831005 0 -2.4075080454 1.0320290818 0.2863032358 0 -2.0799777053 2.5401747001 0.0780246154 0 1.9450426831 -0.1628919213 2.0600275016 0 2.7559263396 -0.6873273882 2.0588501752 0 1.3156070033 -0.6729505739 1.5246576161 0 0.1976799929 -0.6794649264 -1.1098601392 0 -0.8083810037 -1.1744181479 -1.9341540512 0 1.4681277869 -1.0536528114 -1.5398358846 0 -0.0061305551 -1.162919504 0.2227896389