Gaussian 16 GINC-CIBELES2-045 LAMSABHI Optimization 5H2O-BF3/ CONF19 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.9469,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070915/Gau-11518.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070915/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF19/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0183 1.5367 0.9882 0.9606 1.5341 1.7046 0.9596 0.9671 1.0193 1.5319 0.9874 0.9595 1.6988 0.9595 0.9666 1.39 1.3754 1.3882 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 3 3 5 1 1 9 1 1 11 11 11 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 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.2686 103.496 110.805 113.2303 99.8063 105.1492 111.2241 115.8448 113.7443 106.4538 114.2706 105.885 113.2518 97.935 105.2614 106.5261 109.5076 106.5037 111.2005 110.9676 111.8745 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 10 8 2 2 10 1 3 9 11 1 3 9 11 10 4 8 13 10 4 8 13 15 16 7 16 15 16 7 16 -1 -1 -1 -1 -2 -2 -2 -2 176.5532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.4663 173.3174 168.3144 180.079 181.4959 177.6873 177.5725 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 15 -155.6875 94.9998 90.9127 -18.4 175.8703 43.3993 64.8242 -67.6468 -156.4645 -40.5751 -24.6062 91.2832 163.2061 -76.4425 44.7029 -66.0616 54.2898 175.4352 -100.0733 8.7689 140.7868 -110.371 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 404 267 553.8526987136 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= 2.89D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 36 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00087 0.00330 0.00362 0.00657 0.00967 0.01393 0.01563 0.01637 0.02566 0.02675 0.02826 0.02989 0.03268 0.03378 0.04054 0.04723 0.05285 0.06263 0.06724 0.07406 0.08473 0.08771 0.10618 0.10836 0.11275 0.12365 0.13044 0.13938 0.15268 0.16856 0.17040 0.21999 0.25181 0.25592 0.30763 0.42954 0.43051 0.46191 0.47099 0.47773 0.49953 0.51311 0.54291 0.54617 0.55509 0.55638 0.55804 0.58481 1.04682 1.39632 -7.96903144e-09 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 1.91119 2.99016 1.86474 1.81887 2.99020 3.26454 1.81716 1.83804 1.91121 2.90902 1.86474 1.81887 3.26462 1.81717 1.83805 2.64548 2.60800 2.64549 1.85259 1.84484 2.03607 2.18187 1.75004 1.86047 1.92847 1.97462 1.97459 1.84449 2.03705 1.85259 2.18095 1.75015 1.86036 1.85350 1.89707 1.85350 1.95597 1.94135 1.95597 3.03920 2.84572 3.03904 2.84584 3.14761 3.16320 3.14720 3.12015 -2.37360 1.90009 1.80663 -0.20287 2.98344 0.73976 0.94954 -1.29414 -2.98362 -0.94934 -0.73977 1.29451 3.07084 -1.10481 1.00272 -1.00230 1.10524 -3.07042 -1.80615 0.20285 2.37305 -1.90113 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 0.00005 -0.00012 0.00001 -0.00000 -0.00024 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00003 0.00001 -0.00012 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00006 -0.00004 0.00024 -0.00027 0.00005 -0.00004 -0.00010 0.00003 0.00014 0.00005 -0.00001 -0.00005 -0.00009 0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00015 0.00007 -0.00010 -0.00006 -0.00009 0.00012 -0.00004 -0.00018 0.00002 -0.00045 -0.00024 0.00040 0.00027 0.00019 0.00006 -0.00017 -0.00022 -0.00006 -0.00011 0.00017 0.00019 0.00016 0.00017 0.00019 0.00016 0.00003 -0.00003 0.00006 0.00001 -0.00003 0.00005 -0.00002 -0.00000 0.00008 0.00003 -0.00001 -0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00006 0.00013 0.00005 -0.00000 0.00004 0.00002 -0.00003 0.00004 -0.00004 0.00002 0.00014 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00007 0.00003 -0.00009 -0.00009 0.00007 -0.00005 -0.00001 0.00015 0.00005 0.00011 0.00001 0.00007 0.00005 0.00008 0.00006 -0.00029 -0.00028 -0.00030 -0.00029 -0.00009 -0.00009 -0.00006 -0.00004 -0.00004 -0.00001 0.00014 0.00026 0.00019 0.00031 0.00002 -0.00007 -0.00001 -0.00001 -0.00017 0.00003 0.00000 -0.00000 0.00002 0.00003 0.00001 -0.00000 -0.00008 -0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00002 0.00030 -0.00014 0.00009 -0.00004 -0.00006 0.00005 0.00011 0.00008 -0.00005 -0.00002 0.00004 0.00008 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00000 -0.00010 -0.00022 0.00010 -0.00019 -0.00014 -0.00003 0.00007 -0.00005 -0.00003 0.00007 -0.00034 -0.00023 0.00048 0.00032 0.00027 0.00012 -0.00046 -0.00050 -0.00036 -0.00040 0.00008 0.00010 0.00010 0.00013 0.00015 0.00015 0.00017 0.00023 0.00025 0.00031 1.91121 2.99009 1.86473 1.81887 2.99003 3.26457 1.81716 1.83804 1.91122 2.90905 1.86475 1.81887 3.26454 1.81717 1.83805 2.64544 2.60804 2.64547 1.85262 1.84481 2.03637 2.18173 1.75014 1.86043 1.92841 1.97467 1.97471 1.84457 2.03700 1.85257 2.18099 1.75023 1.86037 1.85352 1.89707 1.85351 1.95599 1.94133 1.95596 3.03909 2.84550 3.03914 2.84565 3.14746 3.16317 3.14727 3.12011 -2.37363 1.90016 1.80629 -0.20311 2.98392 0.74008 0.94981 -1.29402 -2.98408 -0.94985 -0.74012 1.29411 3.07092 -1.10471 1.00282 -1.00217 1.10539 -3.07027 -1.80598 0.20309 2.37330 -1.90082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001725 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.767447e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0114 1.5823 0.9868 0.9625 1.5823 1.7275 0.9616 0.9727 1.0114 1.5394 0.9868 0.9625 1.7276 0.9616 0.9727 1.3999 1.3801 1.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 1 1 9 1 1 11 11 11 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 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.1458 105.7014 116.6582 125.0121 100.27 106.597 110.4932 113.1372 113.1358 105.6813 116.7142 106.1458 124.9593 100.2761 106.5909 106.1977 108.6943 106.198 112.0691 111.2313 112.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 2 2 1 3 9 11 1 3 9 10 4 8 13 10 4 8 15 16 7 16 15 16 7 -1 -1 -1 -1 -2 -2 -2 174.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.0475 174.1241 163.0546 180.3445 181.2378 180.321 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 -135.997 108.867 103.5122 -11.6238 170.9385 42.3849 54.4047 -74.1489 -170.9487 -54.3934 -42.3855 74.1698 175.9463 -63.3008 57.4518 -57.4275 63.3254 -175.922 -103.4851 11.6227 135.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0175064921 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:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.947,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; 0.000000 3.116363 0.000000 3.688006 0.988231 0.000000 4.756406 2.675149 1.704557 0.000000 5.199252 3.206576 2.261974 0.959556 0.000000 3.453546 0.960637 1.549007 3.071910 3.772904 0.000000 4.326887 2.920387 2.098177 0.967109 1.530059 3.317519 0.000000 1.018267 2.548758 2.904475 3.793361 4.217888 3.021895 3.331500 0.000000 1.681426 1.534139 2.009433 3.212154 3.689207 2.079260 2.987115 1.019251 0.000000 1.536689 4.341543 5.062798 6.255459 6.716038 4.519958 5.843159 2.553847 3.098391 0.000000 2.048414 5.062211 5.689437 6.708990 7.181959 5.219723 6.175065 2.968107 3.705699 0.987431 0.000000 2.119949 4.428793 5.236945 6.546542 7.095935 4.416528 6.201080 3.081683 3.413889 0.959498 1.553802 0.000000 3.293779 6.270446 6.734999 7.449637 7.936470 6.395674 6.746760 3.946653 4.837491 2.672701 1.698798 3.093817 0.000000 3.827647 6.886297 7.318574 7.967402 8.366892 7.109333 7.239563 4.446960 5.397190 3.205919 2.256903 3.764306 0.959531 0.000000 3.041893 5.841436 6.188532 6.735991 7.227431 5.985988 5.975987 3.473008 4.398327 2.899467 2.067250 3.389089 0.966567 1.530752 0.000000 2.178019 3.386753 3.401640 3.688515 4.214303 3.669412 2.924521 1.531943 2.154799 3.469735 3.495341 3.945570 3.830793 4.359907 3.056393 0.000000 3.252137 3.545966 3.181587 2.854705 3.208969 3.990278 1.957922 2.343134 2.665000 4.683215 4.768216 5.217202 5.051526 5.446371 4.223185 1.389974 0.000000 2.809495 3.468556 3.520655 3.859231 4.615238 3.379476 3.186147 2.376049 2.628107 3.866602 3.894189 4.029471 4.169249 4.899289 3.431951 1.375353 2.281730 0.000000 2.548605 4.654068 4.742898 4.977261 5.402398 4.950429 4.148592 2.341434 3.252397 3.393039 3.048133 4.012700 2.848902 3.218289 1.972220 1.388228 2.289144 2.289430 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:-.8482,1.1251,-.4398;2.1168,1.8785,.1546;2.8084,1.1826,.037;3.6881,-.2689,-.1204;4.1023,-.3691,-.9801;2.0993,2.061,1.0976;2.9593,-.9046,-.1154;.022,.6071,-.5464;.8256,1.1787,-.289;-2.2042,1.8264,-.2644;-2.8772,1.1115,-.1589;-2.2694,2.367,.5256;-3.7575,-.3146,.1185;-4.2545,-.6081,-.648;-3.0091,-.9227,.1846;.0424,-.7971,.0658;1.1227,-1.461,-.5036;.1809,-.7011,1.4308;-1.1558,-1.4005,-.2914; 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0.000000 3.140559 0.000000 3.736701 0.986776 0.000000 4.778194 2.686723 1.727520 0.000000 5.440722 3.371493 2.411474 0.961601 0.000000 3.541507 0.962506 1.558326 3.126852 3.908653 0.000000 4.316361 2.923206 2.128266 0.972650 1.550819 3.423433 0.000000 1.011359 2.590457 2.978307 3.836710 4.467224 3.153084 3.339527 0.000000 1.661898 1.582343 2.079099 3.247313 3.928145 2.190179 2.983370 1.011366 0.000000 1.582322 4.428219 5.163423 6.321106 7.009057 4.643838 5.871439 2.590437 3.140531 0.000000 2.078827 5.163230 5.800573 6.772449 7.434734 5.427936 6.204150 2.978029 3.736463 0.986778 0.000000 2.190764 4.644598 5.428953 6.651819 7.418457 4.661545 6.246777 3.153851 3.542327 0.962504 1.558325 0.000000 3.246944 6.320754 6.772289 7.392474 7.997287 6.650584 6.650328 3.836259 4.777825 2.686790 1.727561 3.127149 0.000000 3.927125 7.007992 7.433877 7.996692 8.525854 7.416649 7.233077 4.466071 5.439611 3.370930 2.410998 3.908367 0.961607 0.000000 2.983085 5.871079 6.203992 6.650336 7.233636 6.245484 5.854720 3.339137 4.316041 2.923399 2.128386 3.424080 0.972652 1.550764 0.000000 2.148501 3.442186 3.493725 3.737144 4.405877 3.857784 2.959103 1.539386 2.148490 3.442441 3.493738 3.858996 3.736974 4.405286 2.958928 0.000000 3.253122 3.459818 3.120073 2.750614 3.269687 3.999477 1.830727 2.351979 2.596583 4.712236 4.810312 5.174749 4.964574 5.512451 4.108475 1.399925 0.000000 2.672385 3.646651 3.766171 4.095223 4.929448 3.712505 3.432541 2.374079 2.672545 3.646792 3.766055 3.713776 4.095002 4.929040 3.432290 1.380094 2.305704 0.000000 2.596778 4.712057 4.810295 4.964651 5.512974 5.173651 4.108520 2.351986 3.253115 3.460397 3.120453 4.000832 2.750695 3.269395 1.830778 1.399930 2.310631 2.305702 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:-.8311,1.1511,-.3348;2.214,1.8625,-.0441;2.9002,1.1594,-.1353;3.6963,-.3717,-.2153;4.2634,-.6617,-.9357;2.3302,2.2377,.8346;2.9275,-.9674,-.2098;-.0002,.6076,-.5269;.8308,1.1512,-.335;-2.2143,1.8626,-.044;-2.9003,1.1592,-.1351;-2.3313,2.2384,.8343;-3.6961,-.3721,-.2153;-4.2625,-.6616,-.9365;-2.9272,-.9677,-.2097;0,-.7644,.1712;1.1555,-1.424,-.2644;0,-.5658,1.5369;-1.1552,-1.4244,-.2644; 1.7681837 0.6438002 0.5284164 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= 2.67D-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 -2.09047939e-01 9.66342781e-01 -2.27036192e-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 -0.002617078 -0.002114389 -0.001516803 -0.000698420 0.000739438 0.000917487 -0.000981695 0.000120273 -0.001260162 0.000038848 0.003255119 -0.001179093 -0.003455452 -0.001382616 0.000927612 0.000704552 0.001818316 -0.002544159 0.003678110 -0.004233064 0.002156870 -0.000478049 0.002665830 0.001655765 0.002259565 -0.002185295 0.001401334 -0.001045597 0.000244930 0.001135594 0.001893624 -0.000122908 0.000158094 0.001783053 0.002899163 -0.001226668 0.000667480 0.003298872 -0.000353656 0.001414945 -0.002051586 0.002932396 -0.003912537 -0.003752859 -0.002325093 -0.001346276 0.000241429 0.002559752 -0.008917227 -0.001558142 -0.002481542 0.002827506 0.003881104 -0.006642332 0.008184649 -0.001763615 0.005684604 0.008917227 0.002838940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.069424847201 -707.069425401330 -0.000000554129 -707.069425401778 -0.000000000448 -707.069425407612 -0.000000005834 -707.069425407819 -0.000000000207 -707.069425407812 0.000000000007 -707.069425408 6 7.049474420421e+02 -2.782752393355e+03 8.187088189512e+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) PT9205.700S Fri Apr 21 22:33:47 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 0.570856 -0.659922 0.403303 -0.579136 0.270914 0.267615 0.310941 -0.913242 0.546293 -0.672808 0.411425 0.269873 -0.577773 0.271849 0.313972 0.862622 -0.391662 -0.302839 -0.402283 -0.00000 -24.65328 -24.65328 -24.63909 -19.17975 -19.15395 -19.15395 -19.15030 -19.15029 -6.87232 -1.20866 -1.16888 -1.15968 -1.07961 -1.04956 -1.04618 -1.03414 -1.03182 -0.60554 -0.59923 -0.57350 -0.57213 -0.56076 -0.55693 -0.52983 -0.50833 -0.50655 -0.45381 -0.44044 -0.43167 -0.41821 -0.41753 -0.41442 -0.40294 -0.39788 -0.38919 -0.37294 -0.36922 -0.35109 -0.35068 -0.34440 -0.34400 -0.01586 0.00019 0.01981 0.04176 0.04806 0.05858 0.09225 0.09713 0.10737 0.11923 0.12268 0.12500 0.14179 0.15144 0.15575 0.15622 0.16484 0.17205 0.18226 0.18472 0.18522 0.20635 0.21638 0.22384 0.22704 0.24051 0.24127 0.25176 0.26340 0.26345 0.27073 0.28000 0.29020 0.29140 0.30019 0.30902 0.31305 0.31756 0.33076 0.34025 0.36226 0.37336 0.38076 0.39867 0.40256 0.41920 0.44767 0.46591 0.47732 0.48202 0.48456 0.49825 0.50344 0.51642 0.53959 0.55773 0.57085 0.57089 0.60593 0.60910 0.64700 0.65106 0.65602 0.74816 0.91026 0.92003 0.93177 0.94084 0.95895 0.97178 0.98567 0.99160 1.00394 1.00630 1.01004 1.03824 1.05440 1.06507 1.07625 1.09110 1.13616 1.21956 1.23397 1.24081 1.24686 1.27857 1.28682 1.31070 1.31471 1.34033 1.34821 1.35338 1.35970 1.37694 1.39428 1.39867 1.40103 1.40814 1.42093 1.44347 1.44462 1.45859 1.48336 1.49680 1.51410 1.52897 1.56215 1.56729 1.58160 1.59471 1.62056 1.69094 1.71781 1.71949 1.74283 1.77758 1.86822 1.93976 1.95989 1.98812 1.99924 2.00830 2.01754 2.05089 2.07937 2.22105 2.23059 2.24693 2.26376 2.27178 2.29273 2.34205 2.35435 2.41680 2.47367 2.47771 2.53636 2.56887 2.64474 2.66132 2.67421 2.69434 2.80675 2.81666 3.07083 3.07415 3.09904 3.10043 3.14977 3.16658 3.18223 3.18504 3.20336 3.26462 3.27843 3.28706 3.29732 3.29911 3.41268 3.62756 3.66222 3.68185 3.70508 3.73938 3.77699 3.78725 3.80798 3.81000 3.83535 3.83583 3.86441 3.86606 3.87743 3.88762 3.89379 3.89760 3.97083 3.97361 4.08029 4.25088 4.26653 4.38493 4.65233 4.66468 4.94079 4.95634 4.97230 4.97262 5.05469 5.33078 5.34992 5.35462 5.35925 5.47930 5.60372 5.60729 5.63796 5.64154 5.73229 6.29165 6.31510 6.36002 6.40667 6.42216 6.45400 6.46539 6.59717 6.72231 14.53805 49.84614 49.85056 49.87136 49.89301 49.93351 66.81933 66.83583 66.84282 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 0.550745 -0.661680 0.400695 -0.608753 0.281997 0.269671 0.313343 -0.886371 0.550753 -0.661726 0.400658 0.269730 -0.608669 0.281938 0.313336 0.896952 -0.395798 -0.311086 -0.395735 -0.00000 -3.08311522e-05 8.05057309e-01 -3.50802122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 2.0463 -0.8917 2.2321 -38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135 10.6943 -5.0832 -5.6111 -0.0110 0.0020 9.6135 0.0572 0.3565 -3.5417 -0.0146 -16.2285 -39.9223 -0.0099 3.3122 18.3489 -0.0060 -1336.6846 -519.4894 -153.4517 -0.2108 -0.0137 -0.0801 46.7527 0.0198 16.2689 -326.2405 -239.8826 -97.7715 86.7213 -0.0206 0.0070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0694254 5.324E-9 6.827E-6 5.0918676,-2.1648818,-2.9269858,2.9651733,5.5683927,-6.2567948 C01 [X(B1F3H10O5)] -0.1846414 0.7597201 0.3998904 -0.000011130 0.000004912 0.000003710 0.000018178 -0.000003125 -0.000003749 -0.000000503 0.000008578 0.000001516 0.000007119 -0.000000060 -0.000001088 0.000004299 0.000001633 0.000002365 -0.000012931 -0.000000974 -0.000001140 -0.000006830 -0.000003034 -0.000000070 0.000005313 0.000014738 -0.000001088 -0.000006243 -0.000004950 0.000005618 0.000004490 -0.000008152 -0.000006377 0.000003967 0.000005353 0.000002534 -0.000003652 -0.000002936 0.000002454 -0.000007301 0.000001328 0.000003076 -0.000000107 0.000000915 -0.000004781 0.000002002 -0.000001406 0.000000934 -0.000004982 -0.000018988 0.000011824 0.000011324 -0.000000529 0.000005764 0.000007048 0.000003770 -0.000014377 -0.000010061 0.000002927 -0.000007124 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:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; Gaussian 16 GINC-CIBELES2-045 LAMSABHI Optimization 5H2O-BF3/ CONF19 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; Optimization 5H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 8 8 10 10 11 13 13 16 16 16 8 10 3 6 9 4 5 7 9 16 11 12 13 14 15 17 18 19 1.0114 1.5823 0.9868 0.9625 1.5823 1.7275 0.9616 0.9727 1.0114 1.5394 0.9868 0.9625 1.7276 0.9616 0.9727 1.3999 1.3801 1.3999 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 3 3 5 1 1 9 1 1 11 11 11 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 5 7 7 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.1458 105.7014 116.6582 125.0121 100.27 106.597 110.4932 113.1372 113.1358 105.6813 116.7142 106.1458 124.9593 100.2761 106.5909 106.1977 108.6943 106.198 112.0691 111.2313 112.0686 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 10 8 2 2 10 1 3 9 11 1 3 9 11 10 4 8 13 10 4 8 13 15 16 7 16 15 16 7 16 -1 -1 -1 -1 -2 -2 -2 -2 174.1331 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 163.0475 174.1241 163.0546 180.3445 181.2378 180.321 178.7715 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 9 9 3 3 6 6 9 9 16 16 1 1 1 9 9 9 1 1 12 12 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 10 10 10 10 4 4 4 4 8 8 8 8 10 10 10 10 16 16 16 16 16 16 13 13 13 13 5 7 5 7 1 16 1 16 11 12 11 12 17 18 19 17 18 19 14 15 14 15 -135.997 108.867 103.5122 -11.6238 170.9385 42.3849 54.4047 -74.1489 -170.9487 -54.3934 -42.3855 74.1698 175.9463 -63.3008 57.4518 -57.4275 63.3254 -175.922 -103.4851 11.6227 135.9655 -108.9267 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. 0.00019 0.00070 0.00179 0.00300 0.00366 0.00534 0.00706 0.00893 0.01282 0.01339 0.01503 0.01584 0.01893 0.02153 0.02271 0.02466 0.02920 0.03123 0.03154 0.03278 0.03598 0.03740 0.04277 0.04880 0.06062 0.06910 0.07910 0.08304 0.09675 0.10160 0.11097 0.11538 0.12959 0.18569 0.20079 0.29137 0.30947 0.33339 0.37505 0.38747 0.40740 0.45724 0.45762 0.49088 0.49230 0.53849 0.53869 0.54224 0.54231 1.03658 1.11835 Angle between quadratic step and forces= 69.52 degrees. 1 2 0.00080289 0.00000030 0.00000020 0.00000002 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 1.91119 2.99016 1.86474 1.81887 2.99020 3.26454 1.81716 1.83804 1.91121 2.90902 1.86474 1.81887 3.26462 1.81717 1.83805 2.64548 2.60800 2.64549 1.85259 1.84484 2.03607 2.18187 1.75004 1.86047 1.92847 1.97462 1.97459 1.84449 2.03705 1.85259 2.18095 1.75015 1.86036 1.85350 1.89707 1.85350 1.95597 1.94135 1.95597 3.03920 2.84572 3.03904 2.84584 3.14761 3.16320 3.14720 3.12015 -2.37360 1.90009 1.80663 -0.20287 2.98344 0.73976 0.94954 -1.29414 -2.98362 -0.94934 -0.73977 1.29451 3.07084 -1.10481 1.00272 -1.00230 1.10524 -3.07042 -1.80615 0.20285 2.37305 -1.90113 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 -0.00008 0.00004 -0.00000 -0.00000 -0.00003 0.00008 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00001 -0.00018 0.00081 -0.00041 0.00023 -0.00006 -0.00001 0.00009 0.00011 0.00017 -0.00017 0.00001 0.00051 0.00013 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 -0.00008 -0.00020 0.00008 -0.00032 -0.00022 -0.00005 0.00019 -0.00012 0.00027 0.00041 -0.00055 -0.00041 0.00087 0.00056 0.00050 0.00019 -0.00070 -0.00072 -0.00056 -0.00057 -0.00031 -0.00029 -0.00025 -0.00015 -0.00013 -0.00009 0.00008 0.00043 0.00028 0.00064 -0.00002 -0.00004 -0.00002 -0.00001 -0.00008 0.00004 -0.00000 -0.00000 -0.00003 0.00008 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00001 -0.00018 0.00081 -0.00041 0.00023 -0.00006 -0.00001 0.00009 0.00011 0.00017 -0.00017 0.00001 0.00051 0.00013 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 -0.00008 -0.00020 0.00008 -0.00032 -0.00022 -0.00005 0.00019 -0.00012 0.00027 0.00041 -0.00055 -0.00041 0.00087 0.00056 0.00050 0.00019 -0.00070 -0.00072 -0.00056 -0.00057 -0.00031 -0.00029 -0.00025 -0.00015 -0.00013 -0.00009 0.00008 0.00043 0.00028 0.00064 1.91118 2.99012 1.86472 1.81886 2.99012 3.26458 1.81716 1.83804 1.91118 2.90910 1.86472 1.81886 3.26458 1.81716 1.83804 2.64544 2.60803 2.64544 1.85260 1.84466 2.03688 2.18146 1.75027 1.86041 1.92846 1.97470 1.97471 1.84466 2.03688 1.85260 2.18146 1.75027 1.86041 1.85351 1.89706 1.85351 1.95600 1.94129 1.95600 3.03911 2.84552 3.03912 2.84552 3.14738 3.16315 3.14738 3.12003 -2.37332 1.90050 1.80608 -0.20328 2.98431 0.74031 0.95004 -1.29395 -2.98432 -0.95006 -0.74033 1.29393 3.07053 -1.10509 1.00247 -1.00245 1.10511 -3.07051 -1.80608 0.20329 2.37333 -1.90049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.003306 0.000803 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.014382e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0439764602 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) -0.0172695068 0.000000 3.140559 0.000000 3.736701 0.986776 0.000000 4.778194 2.686723 1.727520 0.000000 5.440722 3.371493 2.411474 0.961601 0.000000 3.541507 0.962506 1.558326 3.126852 3.908653 0.000000 4.316361 2.923206 2.128266 0.972650 1.550819 3.423433 0.000000 1.011359 2.590457 2.978307 3.836710 4.467224 3.153084 3.339527 0.000000 1.661898 1.582343 2.079099 3.247313 3.928145 2.190179 2.983370 1.011366 0.000000 1.582322 4.428219 5.163423 6.321106 7.009057 4.643838 5.871439 2.590437 3.140531 0.000000 2.078827 5.163230 5.800573 6.772449 7.434734 5.427936 6.204150 2.978029 3.736463 0.986778 0.000000 2.190764 4.644598 5.428953 6.651819 7.418457 4.661545 6.246777 3.153851 3.542327 0.962504 1.558325 0.000000 3.246944 6.320754 6.772289 7.392474 7.997287 6.650584 6.650328 3.836259 4.777825 2.686790 1.727561 3.127149 0.000000 3.927125 7.007992 7.433877 7.996692 8.525854 7.416649 7.233077 4.466071 5.439611 3.370930 2.410998 3.908367 0.961607 0.000000 2.983085 5.871079 6.203992 6.650336 7.233636 6.245484 5.854720 3.339137 4.316041 2.923399 2.128386 3.424080 0.972652 1.550764 0.000000 2.148501 3.442186 3.493725 3.737144 4.405877 3.857784 2.959103 1.539386 2.148490 3.442441 3.493738 3.858996 3.736974 4.405286 2.958928 0.000000 3.253122 3.459818 3.120073 2.750614 3.269687 3.999477 1.830727 2.351979 2.596583 4.712236 4.810312 5.174749 4.964574 5.512451 4.108475 1.399925 0.000000 2.672385 3.646651 3.766171 4.095223 4.929448 3.712505 3.432541 2.374079 2.672545 3.646792 3.766055 3.713776 4.095002 4.929040 3.432290 1.380094 2.305704 0.000000 2.596778 4.712057 4.810295 4.964651 5.512974 5.173651 4.108520 2.351986 3.253115 3.460397 3.120453 4.000832 2.750695 3.269395 1.830778 1.399930 2.310631 2.305702 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:-.8311,1.1511,-.3348;2.214,1.8625,-.0441;2.9002,1.1594,-.1353;3.6963,-.3717,-.2153;4.2634,-.6617,-.9357;2.3302,2.2377,.8346;2.9275,-.9674,-.2098;-.0002,.6076,-.5269;.8308,1.1512,-.335;-2.2143,1.8626,-.044;-2.9003,1.1592,-.1351;-2.3313,2.2384,.8343;-3.6961,-.3721,-.2153;-4.2625,-.6616,-.9365;-2.9272,-.9677,-.2097;0,-.7644,.1712;1.1555,-1.424,-.2644;0,-.5658,1.5369;-1.1552,-1.4244,-.2644; 1.7681837 0.6438002 0.5284164 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= 2.67D-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 -707.069425407829 -707.069425408 1 7.049474396586e+02 -2.782752390217e+03 8.187088181977e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.77D+01 1.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.32D+00 2.05D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.98D-02 2.05D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.37D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.34D-07 6.04D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.57D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.85D-13 5.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.533 -0.002 56.559 -0.001 2.510 48.698 72.154 -0.003 65.449 -0.002 4.269 62.513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2069.900S Fri Apr 21 22:38:06 2023 -24.65328 -24.65328 -24.63909 -19.17975 -19.15395 -19.15395 -19.15030 -19.15029 -6.87232 -1.20866 -1.16888 -1.15968 -1.07961 -1.04956 -1.04618 -1.03414 -1.03182 -0.60554 -0.59923 -0.57350 -0.57213 -0.56076 -0.55693 -0.52983 -0.50833 -0.50655 -0.45381 -0.44044 -0.43167 -0.41821 -0.41753 -0.41442 -0.40294 -0.39788 -0.38919 -0.37294 -0.36922 -0.35109 -0.35068 -0.34440 -0.34400 -0.01586 0.00019 0.01981 0.04176 0.04806 0.05858 0.09225 0.09713 0.10737 0.11923 0.12268 0.12500 0.14179 0.15144 0.15575 0.15622 0.16484 0.17205 0.18226 0.18472 0.18522 0.20635 0.21638 0.22384 0.22704 0.24051 0.24127 0.25176 0.26340 0.26345 0.27073 0.28000 0.29020 0.29140 0.30019 0.30902 0.31305 0.31756 0.33076 0.34025 0.36226 0.37336 0.38076 0.39867 0.40256 0.41920 0.44767 0.46591 0.47732 0.48202 0.48456 0.49825 0.50344 0.51642 0.53959 0.55773 0.57085 0.57089 0.60593 0.60910 0.64700 0.65106 0.65602 0.74816 0.91026 0.92003 0.93177 0.94084 0.95895 0.97178 0.98567 0.99160 1.00394 1.00630 1.01004 1.03824 1.05440 1.06507 1.07625 1.09110 1.13616 1.21956 1.23397 1.24081 1.24686 1.27857 1.28682 1.31070 1.31471 1.34033 1.34821 1.35338 1.35970 1.37694 1.39428 1.39867 1.40103 1.40814 1.42093 1.44347 1.44462 1.45859 1.48336 1.49680 1.51410 1.52897 1.56215 1.56729 1.58160 1.59471 1.62056 1.69094 1.71781 1.71949 1.74283 1.77758 1.86822 1.93976 1.95989 1.98812 1.99924 2.00830 2.01754 2.05089 2.07937 2.22105 2.23059 2.24693 2.26376 2.27178 2.29273 2.34205 2.35435 2.41680 2.47367 2.47771 2.53636 2.56887 2.64474 2.66132 2.67421 2.69434 2.80675 2.81666 3.07083 3.07415 3.09904 3.10043 3.14977 3.16658 3.18223 3.18504 3.20336 3.26462 3.27843 3.28706 3.29732 3.29911 3.41268 3.62756 3.66222 3.68185 3.70508 3.73938 3.77699 3.78725 3.80798 3.81000 3.83535 3.83583 3.86441 3.86606 3.87743 3.88762 3.89379 3.89760 3.97083 3.97361 4.08029 4.25088 4.26653 4.38493 4.65233 4.66468 4.94079 4.95634 4.97230 4.97262 5.05469 5.33078 5.34992 5.35462 5.35925 5.47930 5.60372 5.60729 5.63796 5.64154 5.73229 6.29165 6.31510 6.36002 6.40667 6.42216 6.45400 6.46539 6.59717 6.72231 14.53805 49.84614 49.85056 49.87136 49.89301 49.93351 66.81933 66.83583 66.84282 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 0.550745 -0.661680 0.400695 -0.608753 0.281997 0.269671 0.313343 -0.886371 0.550753 -0.661726 0.400658 0.269730 -0.608669 0.281938 0.313336 0.896952 -0.395798 -0.311086 -0.395735 -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 0.008686 -0.013413 0.215127 0.008662 -0.013395 0.896952 -0.395798 -0.311086 -0.395735 -0.00000 -3.09782684e-05 8.05057118e-01 -3.50802014e-01 6.75328107e+01 -1.87156378e-03 5.65592482e+01 -5.79035368e-04 2.50973514e+00 4.86984795e+01 -3.7433 -2.2263 -0.0009 -0.0006 -0.0006 3.7614 17.9129 20.3094 32.3266 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 17.8949 20.3070 32.3224 67.7421 72.1034 98.0212 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0439764602 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) -0.0172695068 0.000000 3.140559 0.000000 3.736701 0.986776 0.000000 4.778194 2.686723 1.727520 0.000000 5.440722 3.371493 2.411474 0.961601 0.000000 3.541507 0.962506 1.558326 3.126852 3.908653 0.000000 4.316361 2.923206 2.128266 0.972650 1.550819 3.423433 0.000000 1.011359 2.590457 2.978307 3.836710 4.467224 3.153084 3.339527 0.000000 1.661898 1.582343 2.079099 3.247313 3.928145 2.190179 2.983370 1.011366 0.000000 1.582322 4.428219 5.163423 6.321106 7.009057 4.643838 5.871439 2.590437 3.140531 0.000000 2.078827 5.163230 5.800573 6.772449 7.434734 5.427936 6.204150 2.978029 3.736463 0.986778 0.000000 2.190764 4.644598 5.428953 6.651819 7.418457 4.661545 6.246777 3.153851 3.542327 0.962504 1.558325 0.000000 3.246944 6.320754 6.772289 7.392474 7.997287 6.650584 6.650328 3.836259 4.777825 2.686790 1.727561 3.127149 0.000000 3.927125 7.007992 7.433877 7.996692 8.525854 7.416649 7.233077 4.466071 5.439611 3.370930 2.410998 3.908367 0.961607 0.000000 2.983085 5.871079 6.203992 6.650336 7.233636 6.245484 5.854720 3.339137 4.316041 2.923399 2.128386 3.424080 0.972652 1.550764 0.000000 2.148501 3.442186 3.493725 3.737144 4.405877 3.857784 2.959103 1.539386 2.148490 3.442441 3.493738 3.858996 3.736974 4.405286 2.958928 0.000000 3.253122 3.459818 3.120073 2.750614 3.269687 3.999477 1.830727 2.351979 2.596583 4.712236 4.810312 5.174749 4.964574 5.512451 4.108475 1.399925 0.000000 2.672385 3.646651 3.766171 4.095223 4.929448 3.712505 3.432541 2.374079 2.672545 3.646792 3.766055 3.713776 4.095002 4.929040 3.432290 1.380094 2.305704 0.000000 2.596778 4.712057 4.810295 4.964651 5.512974 5.173651 4.108520 2.351986 3.253115 3.460397 3.120453 4.000832 2.750695 3.269395 1.830778 1.399930 2.310631 2.305702 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:-.8311,1.1511,-.3348;2.214,1.8625,-.0441;2.9002,1.1594,-.1353;3.6963,-.3717,-.2153;4.2634,-.6617,-.9357;2.3302,2.2377,.8346;2.9275,-.9674,-.2098;-.0002,.6076,-.5269;.8308,1.1512,-.335;-2.2143,1.8626,-.044;-2.9003,1.1592,-.1351;-2.3313,2.2384,.8343;-3.6961,-.3721,-.2153;-4.2625,-.6616,-.9365;-2.9272,-.9677,-.2097;0,-.7644,.1712;1.1555,-1.424,-.2644;0,-.5658,1.5369;-1.1552,-1.4244,-.2644; 1.7681837 0.6438002 0.5284164 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= 2.67D-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 -707.069425407818 -707.069425408 1 7.049474432152e+02 -2.782752391191e+03 8.187088156141e+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. PT31.600S Fri Apr 21 22:38:10 2023 -24.65328 -24.65328 -24.63909 -19.17975 -19.15395 -19.15395 -19.15030 -19.15029 -6.87232 -1.20866 -1.16888 -1.15968 -1.07961 -1.04956 -1.04618 -1.03414 -1.03182 -0.60554 -0.59923 -0.57350 -0.57213 -0.56076 -0.55693 -0.52983 -0.50833 -0.50655 -0.45381 -0.44044 -0.43167 -0.41821 -0.41753 -0.41442 -0.40294 -0.39788 -0.38919 -0.37294 -0.36922 -0.35109 -0.35068 -0.34440 -0.34400 -0.01586 0.00019 0.01981 0.04176 0.04806 0.05858 0.09225 0.09713 0.10737 0.11923 0.12268 0.12500 0.14179 0.15144 0.15575 0.15622 0.16484 0.17205 0.18226 0.18472 0.18522 0.20635 0.21638 0.22384 0.22704 0.24051 0.24127 0.25176 0.26340 0.26345 0.27073 0.28000 0.29020 0.29140 0.30019 0.30902 0.31305 0.31756 0.33076 0.34025 0.36226 0.37336 0.38076 0.39867 0.40256 0.41920 0.44767 0.46591 0.47732 0.48202 0.48456 0.49825 0.50344 0.51642 0.53959 0.55773 0.57085 0.57089 0.60593 0.60910 0.64700 0.65106 0.65602 0.74816 0.91026 0.92003 0.93177 0.94084 0.95895 0.97178 0.98567 0.99160 1.00394 1.00630 1.01004 1.03824 1.05440 1.06507 1.07625 1.09110 1.13616 1.21956 1.23397 1.24081 1.24686 1.27857 1.28682 1.31070 1.31471 1.34033 1.34821 1.35338 1.35970 1.37694 1.39428 1.39867 1.40103 1.40814 1.42093 1.44347 1.44462 1.45859 1.48336 1.49680 1.51410 1.52897 1.56215 1.56729 1.58160 1.59471 1.62056 1.69094 1.71781 1.71949 1.74283 1.77758 1.86822 1.93976 1.95989 1.98812 1.99924 2.00830 2.01754 2.05089 2.07937 2.22105 2.23059 2.24693 2.26376 2.27178 2.29273 2.34205 2.35435 2.41680 2.47367 2.47771 2.53636 2.56887 2.64474 2.66132 2.67421 2.69434 2.80675 2.81666 3.07083 3.07415 3.09904 3.10043 3.14977 3.16658 3.18223 3.18504 3.20336 3.26462 3.27843 3.28706 3.29732 3.29911 3.41268 3.62756 3.66222 3.68185 3.70508 3.73938 3.77699 3.78725 3.80798 3.81000 3.83535 3.83583 3.86441 3.86606 3.87743 3.88762 3.89379 3.89760 3.97083 3.97361 4.08029 4.25088 4.26653 4.38493 4.65233 4.66468 4.94079 4.95634 4.97230 4.97262 5.05469 5.33078 5.34992 5.35462 5.35925 5.47930 5.60372 5.60729 5.63796 5.64154 5.73229 6.29165 6.31510 6.36002 6.40667 6.42216 6.45400 6.46539 6.59717 6.72231 14.53805 49.84614 49.85056 49.87136 49.89301 49.93351 66.81933 66.83583 66.84282 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 0.550745 -0.661680 0.400695 -0.608753 0.281997 0.269671 0.313343 -0.886371 0.550753 -0.661726 0.400658 0.269730 -0.608669 0.281938 0.313336 0.896952 -0.395798 -0.311086 -0.395735 0.00000 -0.0001 2.0463 -0.8917 2.2321 -38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135 10.6943 -5.0832 -5.6111 -0.0110 0.0020 9.6135 0.0572 0.3565 -3.5417 -0.0146 -16.2285 -39.9223 -0.0099 3.3122 18.3489 -0.0060 -1336.6845 -519.4894 -153.4517 -0.2108 -0.0137 -0.0801 46.7527 0.0198 16.2689 -326.2405 -239.8826 -97.7715 86.7213 -0.0206 0.0070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0694254 RMSD=1.123e-09 Dipole=-0.1846414,0.7597199,0.3998905 Quadrupole=5.0918668,-2.1648818,-2.926985,2.9651738,5.5683931,-6.2567945 PG=C01 [X(B1F3H10O5)] 0 0.5701142334 1.1235514676 0.7607631239 0 -1.9956514141 1.9639357776 -0.8435167793 0 -2.6267929491 1.2781387226 -1.1676619551 0 -3.329438049 -0.2248727102 -1.6488805254 0 -4.1616864614 -0.5756377745 -1.3187260562 0 -1.6935273922 2.4397788798 -1.6237170364 0 -2.6343772432 -0.8413221396 -1.3609065028 0 -0.2400113072 0.5896142176 0.4753593261 0 -0.895612877 1.1787581364 -0.0205818325 0 1.909546798 1.8170435708 1.2390237324 0 2.488692918 1.0855024038 1.5602202625 0 2.4172235959 2.2858181448 0.5690030682 0 3.1898257508 -0.4705386469 1.8278304036 0 3.3567185236 -0.8584947118 2.691731254 0 2.5288209 -1.035885583 1.3925052355 0 0.1217238129 -0.6937568373 -0.2939367879 0 -1.0863341864 -1.3597227178 -0.5324234774 0 0.7600188822 -0.3419283084 -1.4658819296 0 0.951361405 -1.4367733515 0.5542573441 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0439764602 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) -0.0172695068 0.000000 3.140559 0.000000 3.736701 0.986776 0.000000 4.778194 2.686723 1.727520 0.000000 5.440722 3.371493 2.411474 0.961601 0.000000 3.541507 0.962506 1.558326 3.126852 3.908653 0.000000 4.316361 2.923206 2.128266 0.972650 1.550819 3.423433 0.000000 1.011359 2.590457 2.978307 3.836710 4.467224 3.153084 3.339527 0.000000 1.661898 1.582343 2.079099 3.247313 3.928145 2.190179 2.983370 1.011366 0.000000 1.582322 4.428219 5.163423 6.321106 7.009057 4.643838 5.871439 2.590437 3.140531 0.000000 2.078827 5.163230 5.800573 6.772449 7.434734 5.427936 6.204150 2.978029 3.736463 0.986778 0.000000 2.190764 4.644598 5.428953 6.651819 7.418457 4.661545 6.246777 3.153851 3.542327 0.962504 1.558325 0.000000 3.246944 6.320754 6.772289 7.392474 7.997287 6.650584 6.650328 3.836259 4.777825 2.686790 1.727561 3.127149 0.000000 3.927125 7.007992 7.433877 7.996692 8.525854 7.416649 7.233077 4.466071 5.439611 3.370930 2.410998 3.908367 0.961607 0.000000 2.983085 5.871079 6.203992 6.650336 7.233636 6.245484 5.854720 3.339137 4.316041 2.923399 2.128386 3.424080 0.972652 1.550764 0.000000 2.148501 3.442186 3.493725 3.737144 4.405877 3.857784 2.959103 1.539386 2.148490 3.442441 3.493738 3.858996 3.736974 4.405286 2.958928 0.000000 3.253122 3.459818 3.120073 2.750614 3.269687 3.999477 1.830727 2.351979 2.596583 4.712236 4.810312 5.174749 4.964574 5.512451 4.108475 1.399925 0.000000 2.672385 3.646651 3.766171 4.095223 4.929448 3.712505 3.432541 2.374079 2.672545 3.646792 3.766055 3.713776 4.095002 4.929040 3.432290 1.380094 2.305704 0.000000 2.596778 4.712057 4.810295 4.964651 5.512974 5.173651 4.108520 2.351986 3.253115 3.460397 3.120453 4.000832 2.750695 3.269395 1.830778 1.399930 2.310631 2.305702 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:-.8311,1.1511,-.3348;2.214,1.8625,-.0441;2.9002,1.1594,-.1353;3.6963,-.3717,-.2153;4.2634,-.6617,-.9357;2.3302,2.2377,.8346;2.9275,-.9674,-.2098;-.0002,.6076,-.5269;.8308,1.1512,-.335;-2.2143,1.8626,-.044;-2.9003,1.1592,-.1351;-2.3313,2.2384,.8343;-3.6961,-.3721,-.2153;-4.2625,-.6616,-.9365;-2.9272,-.9677,-.2097;0,-.7644,.1712;1.1555,-1.424,-.2644;0,-.5658,1.5369;-1.1552,-1.4244,-.2644; 1.7681837 0.6438002 0.5284164 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= 2.67D-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 -707.069425407818 -707.069425408 1 7.049474432152e+02 -2.782752391191e+03 8.187088156141e+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 7.9976 155.03 0.0076 0.000 40 43 0.34838 41 42 0.58788 -706.775518146 2 Singlet-A 8.0105 154.78 0.1079 0.000 40 42 0.57837 40 44 0.11310 41 43 0.36446 3 Singlet-A 8.0997 153.07 0.0946 0.000 38 43 0.23028 39 42 0.62385 40 43 0.13609 41 44 0.12218 4 Singlet-A 8.1412 152.29 0.0121 0.000 38 42 0.63138 39 43 0.25239 5 Singlet-A 8.6486 143.36 0.0056 0.000 38 42 -0.12936 40 42 -0.39345 40 44 0.23475 41 43 0.48255 41 45 -0.10885 6 Singlet-A 8.6564 143.23 0.0001 0.000 39 42 -0.15065 40 43 0.50036 40 45 -0.10503 41 42 -0.38428 41 44 0.22523 7 Singlet-A 8.6924 142.64 0.0254 0.000 37 42 0.55195 38 42 -0.19108 39 43 0.32977 41 43 -0.16783 8 Singlet-A 8.8591 139.95 0.0004 0.000 38 43 0.63423 39 42 -0.23780 40 43 -0.10549 9 Singlet-A 8.9096 139.16 0.0044 0.000 37 42 -0.40922 38 42 -0.17089 39 43 0.51205 41 43 -0.12148 10 Singlet-A 8.9243 138.93 0.0006 0.000 36 42 0.69896 11 Singlet-A 9.1145 136.03 0.0000 0.000 35 42 -0.10675 38 43 -0.16791 40 43 -0.27525 40 45 -0.23568 41 44 0.55597 12 Singlet-A 9.1330 135.75 0.0018 0.000 39 43 -0.20128 40 44 0.56250 41 43 -0.26570 41 45 -0.23941 13 Singlet-A 9.2736 133.70 0.0013 0.000 35 42 -0.13454 38 45 -0.22559 39 42 0.11499 39 44 0.61589 14 Singlet-A 9.2956 133.38 0.0028 0.000 38 42 0.10462 38 44 0.62660 39 45 -0.25738 15 Singlet-A 9.3243 132.97 0.0003 0.000 35 42 0.53010 37 43 -0.37038 39 44 0.14527 41 44 0.12489 16 Singlet-A 9.3480 132.63 0.0002 0.000 35 42 0.37955 37 43 0.57745 17 Singlet-A 9.4406 131.33 0.0109 0.000 34 42 0.23048 36 43 0.65330 18 Singlet-A 9.5232 130.19 0.0103 0.000 32 43 0.12337 33 42 0.30822 34 42 0.49470 35 43 0.26172 36 43 -0.24128 19 Singlet-A 9.6680 128.24 0.0462 0.000 33 42 0.48444 34 42 -0.40423 35 43 0.25089 20 Singlet-A 9.7427 127.26 0.0011 0.000 37 44 -0.35450 38 44 0.22078 39 45 0.37171 40 44 -0.15546 41 45 -0.34756 PT1943.100S Fri Apr 21 22:42:14 2023 -24.65328 -24.65328 -24.63909 -19.17975 -19.15395 -19.15395 -19.15030 -19.15029 -6.87232 -1.20866 -1.16888 -1.15968 -1.07961 -1.04956 -1.04618 -1.03414 -1.03182 -0.60554 -0.59923 -0.57350 -0.57213 -0.56076 -0.55693 -0.52983 -0.50833 -0.50655 -0.45381 -0.44044 -0.43167 -0.41821 -0.41753 -0.41442 -0.40294 -0.39788 -0.38919 -0.37294 -0.36922 -0.35109 -0.35068 -0.34440 -0.34400 -0.01586 0.00019 0.01981 0.04176 0.04806 0.05858 0.09225 0.09713 0.10737 0.11923 0.12268 0.12500 0.14179 0.15144 0.15575 0.15622 0.16484 0.17205 0.18226 0.18472 0.18522 0.20635 0.21638 0.22384 0.22704 0.24051 0.24127 0.25176 0.26340 0.26345 0.27073 0.28000 0.29020 0.29140 0.30019 0.30902 0.31305 0.31756 0.33076 0.34025 0.36226 0.37336 0.38076 0.39867 0.40256 0.41920 0.44767 0.46591 0.47732 0.48202 0.48456 0.49825 0.50344 0.51642 0.53959 0.55773 0.57085 0.57089 0.60593 0.60910 0.64700 0.65106 0.65602 0.74816 0.91026 0.92003 0.93177 0.94084 0.95895 0.97178 0.98567 0.99160 1.00394 1.00630 1.01004 1.03824 1.05440 1.06507 1.07625 1.09110 1.13616 1.21956 1.23397 1.24081 1.24686 1.27857 1.28682 1.31070 1.31471 1.34033 1.34821 1.35338 1.35970 1.37694 1.39428 1.39867 1.40103 1.40814 1.42093 1.44347 1.44462 1.45859 1.48336 1.49680 1.51410 1.52897 1.56215 1.56729 1.58160 1.59471 1.62056 1.69094 1.71781 1.71949 1.74283 1.77758 1.86822 1.93976 1.95989 1.98812 1.99924 2.00830 2.01754 2.05089 2.07937 2.22105 2.23059 2.24693 2.26376 2.27178 2.29273 2.34205 2.35435 2.41680 2.47367 2.47771 2.53636 2.56887 2.64474 2.66132 2.67421 2.69434 2.80675 2.81666 3.07083 3.07415 3.09904 3.10043 3.14977 3.16658 3.18223 3.18504 3.20336 3.26462 3.27843 3.28706 3.29732 3.29911 3.41268 3.62756 3.66222 3.68185 3.70508 3.73938 3.77699 3.78725 3.80798 3.81000 3.83535 3.83583 3.86441 3.86606 3.87743 3.88762 3.89379 3.89760 3.97083 3.97361 4.08029 4.25088 4.26653 4.38493 4.65233 4.66468 4.94079 4.95634 4.97230 4.97262 5.05469 5.33078 5.34992 5.35462 5.35925 5.47930 5.60372 5.60729 5.63796 5.64154 5.73229 6.29165 6.31510 6.36002 6.40667 6.42216 6.45400 6.46539 6.59717 6.72231 14.53805 49.84614 49.85056 49.87136 49.89301 49.93351 66.81933 66.83583 66.84282 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 0.550745 -0.661680 0.400695 -0.608753 0.281997 0.269671 0.313343 -0.886371 0.550753 -0.661726 0.400658 0.269730 -0.608669 0.281938 0.313336 0.896952 -0.395798 -0.311086 -0.395735 0.00000 -0.0001 2.0463 -0.8917 2.2321 -38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135 10.6943 -5.0832 -5.6111 -0.0110 0.0020 9.6135 0.0572 0.3565 -3.5417 -0.0146 -16.2285 -39.9223 -0.0099 3.3122 18.3489 -0.0060 -1336.6845 -519.4894 -153.4517 -0.2108 -0.0137 -0.0801 46.7527 0.0198 16.2689 -326.2405 -239.8826 -97.7715 86.7213 -0.0206 0.0070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0694254 RMSD=1.123e-09 PG=C01 [X(B1F3H10O5)] 0 0.5701142334 1.1235514676 0.7607631239 0 -1.9956514141 1.9639357776 -0.8435167793 0 -2.6267929491 1.2781387226 -1.1676619551 0 -3.329438049 -0.2248727102 -1.6488805254 0 -4.1616864614 -0.5756377745 -1.3187260562 0 -1.6935273922 2.4397788798 -1.6237170364 0 -2.6343772432 -0.8413221396 -1.3609065028 0 -0.2400113072 0.5896142176 0.4753593261 0 -0.895612877 1.1787581364 -0.0205818325 0 1.909546798 1.8170435708 1.2390237324 0 2.488692918 1.0855024038 1.5602202625 0 2.4172235959 2.2858181448 0.5690030682 0 3.1898257508 -0.4705386469 1.8278304036 0 3.3567185236 -0.8584947118 2.691731254 0 2.5288209 -1.035885583 1.3925052355 0 0.1217238129 -0.6937568373 -0.2939367879 0 -1.0863341864 -1.3597227178 -0.5324234774 0 0.7600188822 -0.3419283084 -1.4658819296 0 0.951361405 -1.4367733515 0.5542573441 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5701,1.1236,.7608;-1.9957,1.9639,-.8435;-2.6268,1.2781,-1.1677;-3.3294,-.2249,-1.6489;-4.1617,-.5756,-1.3187;-1.6935,2.4398,-1.6237;-2.6344,-.8413,-1.3609;-.24,.5896,.4754;-.8956,1.1788,-.0206;1.9095,1.817,1.239;2.4887,1.0855,1.5602;2.4172,2.2858,.569;3.1898,-.4705,1.8278;3.3567,-.8585,2.6917;2.5288,-1.0359,1.3925;.1217,-.6938,-.2939;-1.0863,-1.3597,-.5324;.76,-.3419,-1.4659;.9514,-1.4368,.5543; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 552.0439764602 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) -0.0172695068 0.000000 3.140559 0.000000 3.736701 0.986776 0.000000 4.778194 2.686723 1.727520 0.000000 5.440722 3.371493 2.411474 0.961601 0.000000 3.541507 0.962506 1.558326 3.126852 3.908653 0.000000 4.316361 2.923206 2.128266 0.972650 1.550819 3.423433 0.000000 1.011359 2.590457 2.978307 3.836710 4.467224 3.153084 3.339527 0.000000 1.661898 1.582343 2.079099 3.247313 3.928145 2.190179 2.983370 1.011366 0.000000 1.582322 4.428219 5.163423 6.321106 7.009057 4.643838 5.871439 2.590437 3.140531 0.000000 2.078827 5.163230 5.800573 6.772449 7.434734 5.427936 6.204150 2.978029 3.736463 0.986778 0.000000 2.190764 4.644598 5.428953 6.651819 7.418457 4.661545 6.246777 3.153851 3.542327 0.962504 1.558325 0.000000 3.246944 6.320754 6.772289 7.392474 7.997287 6.650584 6.650328 3.836259 4.777825 2.686790 1.727561 3.127149 0.000000 3.927125 7.007992 7.433877 7.996692 8.525854 7.416649 7.233077 4.466071 5.439611 3.370930 2.410998 3.908367 0.961607 0.000000 2.983085 5.871079 6.203992 6.650336 7.233636 6.245484 5.854720 3.339137 4.316041 2.923399 2.128386 3.424080 0.972652 1.550764 0.000000 2.148501 3.442186 3.493725 3.737144 4.405877 3.857784 2.959103 1.539386 2.148490 3.442441 3.493738 3.858996 3.736974 4.405286 2.958928 0.000000 3.253122 3.459818 3.120073 2.750614 3.269687 3.999477 1.830727 2.351979 2.596583 4.712236 4.810312 5.174749 4.964574 5.512451 4.108475 1.399925 0.000000 2.672385 3.646651 3.766171 4.095223 4.929448 3.712505 3.432541 2.374079 2.672545 3.646792 3.766055 3.713776 4.095002 4.929040 3.432290 1.380094 2.305704 0.000000 2.596778 4.712057 4.810295 4.964651 5.512974 5.173651 4.108520 2.351986 3.253115 3.460397 3.120453 4.000832 2.750695 3.269395 1.830778 1.399930 2.310631 2.305702 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:-.8311,1.1511,-.3348;2.214,1.8625,-.0441;2.9002,1.1594,-.1353;3.6963,-.3717,-.2153;4.2634,-.6617,-.9357;2.3302,2.2377,.8346;2.9275,-.9674,-.2098;-.0002,.6076,-.5269;.8308,1.1512,-.335;-2.2143,1.8626,-.044;-2.9003,1.1592,-.1351;-2.3313,2.2384,.8343;-3.6961,-.3721,-.2153;-4.2625,-.6616,-.9365;-2.9272,-.9677,-.2097;0,-.7644,.1712;1.1555,-1.424,-.2644;0,-.5658,1.5369;-1.1552,-1.4244,-.2644; 1.7681837 0.6438002 0.5284164 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= 5.58D-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 -707.073459781881 -707.091228099421 -0.017768317540 -707.109148180004 -0.017920080583 -707.109350214717 -0.000202034713 -707.109366577768 -0.000016363051 -707.109367642237 -0.000001064469 -707.109367716701 -0.000000074464 -707.109367727760 -0.000000011059 -707.109367727820 -0.000000000060 -707.109367727868 -0.000000000048 -707.109367728 10 7.048277969513e+02 -2.782918064158e+03 8.189541925252e+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. PT879.300S Fri Apr 21 22:44:04 2023 -24.65079 -24.65079 -24.63589 -19.17642 -19.15290 -19.15290 -19.14899 -19.14898 -6.86065 -1.20390 -1.16490 -1.15518 -1.07597 -1.04713 -1.04352 -1.03155 -1.02921 -0.60181 -0.59480 -0.57070 -0.56941 -0.55789 -0.55435 -0.52582 -0.50429 -0.50288 -0.45269 -0.43952 -0.42973 -0.41654 -0.41532 -0.41341 -0.40178 -0.39674 -0.38784 -0.37143 -0.36786 -0.35038 -0.35006 -0.34385 -0.34344 -0.01591 0.00038 0.01939 0.04100 0.04705 0.05777 0.09078 0.09556 0.10371 0.11724 0.12071 0.12443 0.14106 0.15038 0.15063 0.15509 0.16156 0.17094 0.18014 0.18145 0.18255 0.20231 0.20494 0.21930 0.22020 0.23457 0.23745 0.24806 0.25847 0.25858 0.26256 0.26963 0.27469 0.28242 0.28457 0.28918 0.30316 0.30581 0.31305 0.33097 0.35873 0.36134 0.36746 0.38689 0.39437 0.40024 0.41708 0.43554 0.43756 0.44130 0.45212 0.46163 0.46301 0.47578 0.48930 0.50415 0.52100 0.52143 0.52810 0.55118 0.56189 0.56551 0.59840 0.61765 0.62890 0.63533 0.64160 0.64661 0.66728 0.67547 0.69658 0.70770 0.71511 0.73400 0.75012 0.75804 0.77780 0.78627 0.80322 0.81615 0.81899 0.83287 0.84240 0.84811 0.87114 0.87913 0.88471 0.93242 0.93566 0.93662 0.94451 0.96512 0.97562 0.97635 1.00253 1.01433 1.01776 1.02899 1.03120 1.04617 1.05778 1.08156 1.09634 1.09813 1.11201 1.11690 1.13946 1.14711 1.14961 1.15624 1.17154 1.19244 1.19288 1.20809 1.21149 1.23037 1.23727 1.25374 1.27124 1.27248 1.30537 1.30824 1.31068 1.32440 1.33195 1.33638 1.35855 1.36157 1.37897 1.38285 1.40406 1.41578 1.43378 1.43520 1.44489 1.44541 1.48152 1.49721 1.51572 1.51751 1.53348 1.53628 1.55340 1.55819 1.59868 1.60246 1.61955 1.62253 1.64498 1.65738 1.65953 1.67035 1.69665 1.72828 1.73026 1.75454 1.77398 1.78614 1.82114 1.83545 1.83714 1.89333 1.99300 2.00152 2.01480 2.06027 2.09165 2.14664 2.14670 2.19707 2.20145 2.22157 2.30004 2.33823 2.37894 2.39235 2.51881 2.56655 2.57700 2.63512 2.65846 2.70920 2.73265 2.74084 2.75105 2.76486 2.77648 2.80052 2.82887 2.85483 2.87464 2.98312 3.00081 3.10110 3.11445 3.12318 3.12677 3.16993 3.21019 3.23807 3.27410 3.29546 3.30890 3.31479 3.32834 3.32992 3.38449 3.39265 3.40798 3.40983 3.42304 3.42563 3.46547 3.47732 3.47883 3.49492 3.50093 3.58768 3.62457 3.68264 3.71260 3.72178 3.72834 3.74674 3.76303 3.97449 3.98237 3.99340 4.01334 4.07463 4.08637 4.09340 4.14643 4.15205 4.17950 4.20041 4.28580 4.29106 4.31162 4.32059 4.44035 4.60423 4.61264 4.61947 4.62138 4.64215 4.66883 4.67128 4.67853 4.70937 4.71154 4.72426 4.75063 4.76121 4.78047 4.80966 4.81526 4.81880 4.83154 4.88075 4.88355 4.92574 4.94872 4.95707 4.99706 5.03773 5.04287 5.06004 5.09064 5.09226 5.09837 5.11914 5.13184 5.13925 5.14312 5.16195 5.17039 5.21204 5.22459 5.22582 5.25121 5.26626 5.28911 5.30959 5.36319 5.38227 5.39195 5.39447 5.42811 5.43028 5.44266 5.47123 5.50698 5.52943 5.55286 5.55502 5.56876 5.58161 5.60195 5.60851 5.66428 5.69557 5.70579 5.74759 5.75003 5.78025 5.78042 5.81234 5.86361 5.90156 6.08842 6.38028 6.42699 6.49242 6.49606 6.54465 6.61754 6.64649 6.65056 6.65169 6.66160 6.66307 6.72288 6.72457 6.76148 6.78451 6.81376 6.87192 6.91831 6.92829 6.93405 6.94840 6.94892 6.98776 6.98971 6.99864 7.02323 7.04484 7.05926 7.07253 7.16871 7.18893 7.23924 7.34285 7.34893 7.45025 7.45682 7.47234 7.63936 8.02294 8.03187 14.34103 14.34113 14.36459 14.37570 14.38364 14.38504 14.41022 14.41341 14.42717 14.43160 14.44517 14.44731 14.45406 14.47797 14.56321 14.64932 14.65007 14.65267 14.65294 14.79762 14.95167 15.03165 15.03369 15.05827 15.05855 16.01590 19.32999 19.34610 19.35140 19.37270 19.37538 19.38261 19.40437 19.42553 19.45331 19.46695 19.51760 19.58241 19.58878 19.60820 19.69022 49.97917 49.97928 50.00311 50.00892 50.07043 66.99494 67.07060 67.08913 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 0.600087 -0.667539 0.435812 -0.631350 0.237324 0.226285 0.383261 -1.077318 0.600071 -0.667588 0.435873 0.226271 -0.631332 0.237316 0.383229 1.288916 -0.497514 -0.384394 -0.497408 -0.00000 -0.0001 2.1285 -0.8988 2.3105 -37.6852 -53.1832 -54.0046 -0.0104 0.0018 9.1425 10.6058 -4.8922 -5.7136 -0.0104 0.0018 9.1425 0.0552 1.1805 -3.4033 -0.0140 -14.8320 -37.9861 -0.0098 3.3964 17.4867 -0.0059 -1322.9527 -514.4124 -152.8265 -0.1996 -0.0171 -0.0781 44.3947 0.0197 15.5992 -327.5278 -239.6296 -97.1953 82.9969 -0.0215 0.0072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-045 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1093677 RMSD=2.942e-09 Dipole=-0.1867489,0.7915346,0.4060863 Quadrupole=5.0320542,-2.1046169,-2.9274374,2.7964526,5.5454798,-5.9324702 PG=C01 [X(B1F3H10O5)] 0 0.5701142334 1.1235514676 0.7607631239 0 -1.9956514141 1.9639357776 -0.8435167793 0 -2.6267929491 1.2781387226 -1.1676619551 0 -3.329438049 -0.2248727102 -1.6488805254 0 -4.1616864614 -0.5756377745 -1.3187260562 0 -1.6935273922 2.4397788798 -1.6237170364 0 -2.6343772432 -0.8413221396 -1.3609065028 0 -0.2400113072 0.5896142176 0.4753593261 0 -0.895612877 1.1787581364 -0.0205818325 0 1.909546798 1.8170435708 1.2390237324 0 2.488692918 1.0855024038 1.5602202625 0 2.4172235959 2.2858181448 0.5690030682 0 3.1898257508 -0.4705386469 1.8278304036 0 3.3567185236 -0.8584947118 2.691731254 0 2.5288209 -1.035885583 1.3925052355 0 0.1217238129 -0.6937568373 -0.2939367879 0 -1.0863341864 -1.3597227178 -0.5324234774 0 0.7600188822 -0.3419283084 -1.4658819296 0 0.951361405 -1.4367733515 0.5542573441