Gaussian 16 GINC-CIBELES2-156 LAMSABHI Optimization 5H2O-BF3/ CONF5 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:-.9004,1.1807,.2895;2.0165,1.711,-.3748;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7834,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9963,-1.3439,1.1375;-1.2831,-1.28,.9663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070951/Gau-28635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070951/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF5/ #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/ CONF5 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 12 13 9 16 11 12 14 15 17 18 19 1.0381 1.4718 0.9642 0.9887 1.483 0.9637 0.9637 1.7178 1.7169 1.0361 1.5052 0.9639 0.988 0.9631 0.9646 1.3907 1.3946 1.3856 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1369 106.0868 103.265 103.8251 102.8974 102.451 108.7856 115.0309 113.9229 107.9141 103.6332 105.2716 105.7621 97.4306 104.1477 110.4522 107.33 107.8847 109.8354 110.5934 110.6755 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 12 1 6 9 12 10 13 8 10 10 13 8 10 5 16 15 15 5 16 15 15 -1 -1 -1 -1 -2 -2 -2 -2 178.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0103 177.1879 172.9483 179.7809 181.6706 181.0229 181.6144 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 11 1 11 11 12 11 12 17 18 19 17 18 19 -62.3706 67.3084 -172.2209 -42.5419 158.6572 -95.3032 -92.0354 14.0042 -43.8249 -155.7628 62.8427 -49.0953 -136.4424 112.4345 94.8414 -16.2817 70.5721 -169.7094 -50.4122 -56.0092 63.7093 -176.9936 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 404 267 553.2572055089 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 35 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00161 0.00364 0.00471 0.00688 0.01047 0.01680 0.02536 0.02661 0.02995 0.03084 0.03260 0.03913 0.04290 0.04982 0.05529 0.05869 0.06133 0.07258 0.07588 0.07939 0.08808 0.10178 0.10542 0.11218 0.11941 0.12215 0.12622 0.13966 0.14231 0.15503 0.16351 0.24087 0.25409 0.25601 0.30895 0.38396 0.40587 0.41914 0.46282 0.48707 0.49371 0.50243 0.54340 0.54671 0.54977 0.55190 0.55492 0.56430 0.61265 0.78009 -4.79215859e-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 1.93738 2.90499 1.82581 1.86479 2.88916 1.83604 1.82509 3.33888 3.33026 1.94163 2.83135 1.82561 1.86498 1.82487 1.83471 2.67376 2.65777 2.63245 1.84602 1.91956 1.79109 1.83102 1.68627 1.93915 1.89567 1.99203 2.00497 1.93297 1.77134 1.84765 1.94860 1.67640 1.83566 1.92435 1.88364 1.88637 1.90670 1.92120 1.94124 3.07636 2.91618 3.10704 2.88829 3.17593 3.21200 3.11139 3.10252 -0.77855 1.49099 -2.73662 -0.46707 2.35430 -2.06048 -1.95585 -0.08745 0.04831 -1.93655 1.92036 -0.06451 -2.59505 1.73704 1.45624 -0.49486 1.14113 -3.06071 -0.95953 -1.06480 1.01654 3.11772 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00012 -0.00041 -0.00001 0.00000 -0.00028 -0.00001 -0.00001 0.00020 -0.00021 0.00008 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00010 -0.00003 0.00006 -0.00009 -0.00004 0.00002 -0.00011 0.00035 -0.00008 -0.00016 -0.00015 0.00015 -0.00001 0.00006 0.00037 -0.00012 -0.00000 0.00003 -0.00001 0.00005 -0.00007 0.00001 -0.00002 0.00007 0.00001 -0.00005 -0.00002 -0.00018 -0.00001 0.00002 -0.00016 -0.00045 -0.00087 -0.00046 -0.00088 0.00070 0.00070 0.00058 0.00058 0.00002 -0.00017 0.00006 -0.00014 -0.00030 -0.00040 0.00003 -0.00007 0.00030 0.00024 0.00024 0.00070 0.00064 0.00064 0.00000 -0.00005 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00009 0.00015 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00004 -0.00004 -0.00003 -0.00004 0.00004 -0.00009 -0.00003 0.00004 0.00016 0.00003 -0.00002 0.00003 0.00012 -0.00003 -0.00004 0.00019 0.00005 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00010 -0.00002 -0.00002 0.00009 0.00007 0.00002 0.00005 -0.00001 0.00000 0.00007 0.00009 -0.00013 -0.00007 -0.00011 -0.00005 -0.00000 -0.00010 -0.00000 -0.00010 -0.00003 -0.00002 -0.00005 -0.00004 0.00011 0.00010 0.00013 0.00006 0.00005 0.00008 0.00012 -0.00046 -0.00000 -0.00000 -0.00030 0.00001 -0.00001 0.00028 -0.00006 0.00009 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00006 -0.00006 0.00002 -0.00005 -0.00013 -0.00001 -0.00007 0.00051 -0.00005 -0.00017 -0.00013 0.00027 -0.00004 0.00002 0.00056 -0.00006 -0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00003 0.00001 0.00005 0.00011 -0.00007 -0.00004 -0.00008 0.00005 0.00005 -0.00010 -0.00046 -0.00087 -0.00039 -0.00079 0.00057 0.00063 0.00048 0.00053 0.00001 -0.00027 0.00006 -0.00023 -0.00032 -0.00042 -0.00002 -0.00011 0.00041 0.00034 0.00037 0.00076 0.00068 0.00072 1.93750 2.90453 1.82580 1.86479 2.88886 1.83605 1.82509 3.33916 3.33020 1.94173 2.83133 1.82561 1.86494 1.82487 1.83473 2.67382 2.65783 2.63239 1.84604 1.91951 1.79095 1.83100 1.68620 1.93967 1.89561 1.99186 2.00484 1.93324 1.77130 1.84767 1.94915 1.67633 1.83565 1.92433 1.88364 1.88640 1.90664 1.92123 1.94125 3.07641 2.91629 3.10697 2.88826 3.17585 3.21205 3.11143 3.10242 -0.77902 1.49012 -2.73701 -0.46787 2.35487 -2.05985 -1.95537 -0.08691 0.04833 -1.93683 1.92041 -0.06474 -2.59538 1.73662 1.45622 -0.49496 1.14154 -3.06038 -0.95916 -1.06404 1.01723 3.11845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.001538 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.323834e-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 12 13 9 16 11 12 14 15 17 18 19 1.0252 1.5373 0.9662 0.9868 1.5289 0.9716 0.9658 1.7669 1.7623 1.0275 1.4983 0.9661 0.9869 0.9657 0.9709 1.4149 1.4064 1.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.769 109.9829 102.6216 104.9095 96.6162 111.1053 108.6136 114.135 114.8763 110.7511 101.4904 105.8628 111.6465 96.0504 105.1754 110.2574 107.9246 108.0808 109.2457 110.0769 111.2248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 1 6 9 10 13 8 10 10 13 8 5 16 15 15 5 16 15 -1 -1 -1 -1 -2 -2 -2 176.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.085 178.0206 165.4871 181.9672 184.0338 178.2693 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 11 1 11 11 12 11 12 17 18 19 17 18 -44.6079 85.4275 -156.7968 -26.7614 134.8917 -118.0568 -112.0618 -5.0104 2.7681 -110.9563 110.0284 -3.6959 -148.6856 99.525 83.4363 -28.3531 65.3817 -175.366 -54.9771 -61.0087 58.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0175463201 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:-.9004,1.1807,.2895;2.0165,1.7111,-.3747;1.9386,1.5961,-1.3289;-3.1333,-.1289,-1.7131;-2.3426,-.4444,-2.1647;2.7207,1.0761,-.0948;-3.3012,-.8027,-1.045;-.0539,.6784,.6196;.7835,1.1315,.2109;-2.1093,1.8615,-.2018;-2.7068,1.9805,.5451;-2.5417,1.1831,-.7755;3.7377,-.1781,.4887;4.0757,.1319,1.3355;3.042,-.8023,.7267;-.0889,-.8155,.439;.0117,-1.1446,-.9084;.9964,-1.3439,1.1375;-1.283,-1.28,.9663; 0.000000 3.038176 0.000000 3.294192 0.964171 0.000000 3.272877 5.630017 5.371037 0.000000 3.277832 5.181850 4.815739 0.963652 0.000000 3.642923 0.988658 1.550774 6.191980 5.677471 0.000000 3.388000 5.919920 5.769783 0.963653 1.516924 6.379316 0.000000 1.038131 2.518216 2.934064 3.946653 3.775070 2.892572 3.938164 0.000000 1.686380 1.482975 1.980212 4.542214 4.230764 1.962012 4.690683 1.036066 0.000000 1.471846 4.132106 4.210249 2.700827 3.037168 4.894585 3.038010 2.509752 3.011829 0.000000 1.992038 4.819563 5.023915 3.119466 3.654533 5.539442 3.260019 2.956152 3.607556 0.963905 0.000000 1.956558 4.606065 4.533178 1.717760 2.149018 5.307285 2.143156 2.896537 3.468730 0.988047 1.551470 0.000000 4.837134 2.697596 3.112560 7.215382 6.639449 1.716919 7.231062 3.889362 3.243429 6.230890 6.796662 6.548420 0.000000 5.191888 3.107949 3.716211 7.831525 7.333433 2.184856 7.807612 4.226718 3.619811 6.603723 7.074243 7.025060 0.963053 0.000000 4.434557 2.929459 3.345924 6.673868 6.122300 2.075224 6.585907 3.433409 3.017678 5.873078 6.389450 6.113550 0.964571 1.520517 0.000000 2.159986 3.387942 3.612771 3.791002 3.463610 3.428848 3.538513 1.505176 2.145630 3.414492 3.831722 3.389053 3.879663 4.364095 3.144074 0.000000 2.770202 3.529692 3.376597 3.401534 2.758912 3.596143 3.333267 2.379603 2.651261 3.746272 4.389685 3.457725 4.095038 4.814673 3.460260 1.390712 0.000000 3.269552 3.558094 3.951505 5.162989 4.781495 3.216885 4.850224 2.336856 2.651651 4.659710 5.011536 4.750046 3.048799 3.420470 2.155587 1.394568 2.279272 0.000000 2.580549 4.650953 4.890690 3.453670 3.409451 4.765201 2.888910 2.338002 3.264372 3.451925 3.582574 3.268781 5.162408 5.553928 4.357896 1.385559 2.282405 2.286712 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:.8742,.971,-.7828;-1.8019,1.9374,.2825;-1.5177,2.0789,1.1929;3.451,.0474,1.0113;2.7704,-.0568,1.6855;-2.5719,1.3205,.3454;3.443,-.7953,.5439;-.041,.4811,-.7757;-.7506,1.1058,-.3517;2.1845,1.6411,-.7637;2.6046,1.4953,-1.6189;2.7105,1.1059,-.1209;-3.7353,.058,.3647;-4.2426,.1572,-.4479;-3.1316,-.6708,.1782;-.0175,-.904,-.187;.1732,-.8439,1.1892;-1.2483,-1.4961,-.4688;1.0129,-1.6058,-.7916; 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1.3911850 0.7220750 0.6167821 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= 2.53D-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 1.66002966e-01 1.09966792e+00 -2.03158639e-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 0.003024170 -0.003018444 0.001460457 0.001619930 0.002515754 0.000138114 0.000279322 0.000598719 -0.002621593 -0.001405901 0.001935759 -0.000942210 0.002809100 -0.001017663 -0.002096991 0.000621227 -0.000159231 -0.000135339 -0.001257525 -0.002401642 0.002242087 0.000191257 0.001949674 -0.000338260 -0.003411602 -0.002671293 0.001363919 -0.000499879 0.002266543 -0.001488867 -0.001755945 0.001279897 0.001950886 -0.000873874 -0.000553948 -0.000542264 0.001631919 0.000796190 -0.002322519 0.002276007 0.001061884 0.002849786 -0.004613890 -0.003369449 0.000748688 0.000482724 0.008254144 0.001630952 0.000366533 -0.001603261 -0.010060351 0.009608085 -0.003478219 0.004645114 -0.009091659 -0.002385413 0.003518391 0.010060351 0.003160820 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107245644431 -707.107246008257 -0.000000363826 -707.107246003632 0.000000004625 -707.107246015754 -0.000000012122 -707.107246015808 -0.000000000054 -707.107246015821 -0.000000000013 -707.107246016 6 7.048364488383e+02 -2.791950731213e+03 8.231391943356e+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) PT11151.200S Fri Apr 21 22:39:00 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 0.593933 -0.743295 0.323757 -0.578898 0.302866 0.437394 0.301507 -0.930517 0.579482 -0.768346 0.334031 0.448958 -0.631703 0.318338 0.329542 0.933150 -0.402848 -0.436689 -0.410661 -0.00000 -24.65727 -24.65531 -24.65126 -19.16850 -19.13827 -19.13821 -19.13558 -19.13499 -6.87453 -1.21239 -1.16938 -1.16646 -1.06850 -1.03211 -1.02849 -1.01746 -1.01483 -0.59748 -0.58625 -0.55088 -0.54837 -0.54438 -0.53967 -0.52946 -0.51250 -0.50394 -0.44262 -0.43322 -0.43061 -0.41878 -0.41239 -0.40977 -0.40459 -0.39653 -0.38855 -0.38017 -0.37294 -0.34238 -0.33712 -0.33244 -0.33001 -0.00476 0.01618 0.02906 0.03366 0.07147 0.08241 0.08845 0.10681 0.12120 0.12994 0.13817 0.13907 0.14843 0.15713 0.16409 0.17109 0.17496 0.17742 0.18528 0.19193 0.20413 0.20962 0.22052 0.22465 0.24228 0.24500 0.25251 0.25463 0.26175 0.26345 0.27418 0.27770 0.28355 0.29150 0.29262 0.30988 0.31780 0.32308 0.33726 0.34153 0.34959 0.36498 0.37358 0.40698 0.41696 0.43062 0.45012 0.47918 0.48796 0.49953 0.50703 0.51454 0.52135 0.53328 0.53613 0.54769 0.55904 0.57819 0.57951 0.65014 0.65310 0.66399 0.68263 0.75097 0.91359 0.93157 0.94465 0.95994 0.96621 0.97760 0.99719 0.99981 1.01272 1.02153 1.02872 1.07162 1.07636 1.08546 1.09257 1.10126 1.15700 1.22288 1.23409 1.24408 1.24930 1.26650 1.29803 1.30769 1.32856 1.33148 1.34454 1.35862 1.36401 1.37375 1.38384 1.38691 1.39141 1.40594 1.41396 1.43381 1.44858 1.46171 1.49696 1.51202 1.55399 1.57194 1.57925 1.58969 1.62051 1.63030 1.64224 1.69078 1.72436 1.74623 1.77609 1.79285 1.86399 1.96737 1.97436 1.99994 2.00956 2.01596 2.02302 2.05953 2.08040 2.19456 2.19778 2.25858 2.27836 2.31264 2.34448 2.36896 2.38682 2.41083 2.59789 2.60000 2.62987 2.65134 2.68400 2.69861 2.73052 2.74870 2.82816 2.86262 3.07963 3.08648 3.09481 3.11203 3.12282 3.15233 3.16477 3.18762 3.22802 3.25861 3.29673 3.29836 3.32249 3.32493 3.44877 3.59483 3.66159 3.69072 3.70597 3.76927 3.77812 3.79056 3.80259 3.80454 3.83136 3.83819 3.86880 3.87660 3.88752 3.89785 3.90800 3.91665 3.95055 3.96626 4.08014 4.23560 4.25245 4.37395 4.63432 4.64958 4.98028 4.99041 4.99519 5.00097 5.07919 5.34049 5.36556 5.39028 5.39792 5.52579 5.61369 5.61581 5.64465 5.64898 5.75769 6.29198 6.31538 6.34138 6.36655 6.42252 6.43979 6.48413 6.59406 6.64284 14.53156 49.85931 49.86607 49.88278 49.91008 49.94931 66.81859 66.83512 66.84109 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 0.578808 -0.732740 0.325338 -0.647335 0.315088 0.425825 0.318561 -0.881001 0.582361 -0.751429 0.333976 0.434929 -0.665586 0.326327 0.333322 0.923489 -0.399979 -0.420589 -0.399365 -0.00000 4.50535793e-01 1.02438171e+00 -2.61427764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1451 2.6037 -0.6645 2.9210 -31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346 19.1377 -11.5151 -7.6226 -5.1665 -0.9631 -0.9346 0.4321 2.6323 -13.1641 -7.3085 -20.0242 -28.3250 12.3676 1.5235 19.7722 -19.4347 -798.1626 -563.3212 -310.1012 -54.7448 46.3562 -16.6103 30.3507 -29.1466 -11.2388 -340.1635 -278.9882 -139.2589 -35.1147 -11.2925 -9.6875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.107246 4.339E-9 1.236E-5 14.5196332,-7.9102865,-6.6093466,1.1047959,2.4424221,1.9890928 C01 [X(B1F3H10O5)] -0.3223117 1.0726265 -0.2574341 -0.000026754 0.000007231 -0.000018431 -0.000000591 0.000000718 0.000006339 0.000006445 -0.000001638 0.000003306 -0.000000738 0.000013847 -0.000004409 -0.000002335 -0.000000326 -0.000002521 -0.000021445 0.000004828 -0.000004184 0.000002497 -0.000001069 -0.000005154 0.000011831 -0.000002080 0.000014613 0.000020404 0.000008251 -0.000004935 0.000014230 -0.000005505 0.000018262 -0.000005550 0.000002344 -0.000006346 0.000006509 0.000016736 0.000012252 0.000015296 0.000003572 0.000002876 -0.000000855 -0.000021400 0.000001503 -0.000004852 -0.000008501 0.000001693 -0.000019018 -0.000025395 0.000037669 0.000000471 -0.000000740 -0.000031062 -0.000008298 0.000000078 -0.000007783 0.000012755 0.000009053 -0.000013688 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; Gaussian 16 GINC-CIBELES2-156 LAMSABHI Optimization 5H2O-BF3/ CONF5 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; Optimization 5H2O-BF3/ CONF5 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/CONF5/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 12 13 9 16 11 12 14 15 17 18 19 1.0252 1.5373 0.9662 0.9868 1.5289 0.9716 0.9658 1.7669 1.7623 1.0275 1.4983 0.9661 0.9869 0.9657 0.9709 1.4149 1.4064 1.393 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.769 109.9829 102.6216 104.9095 96.6162 111.1053 108.6136 114.135 114.8763 110.7511 101.4904 105.8628 111.6465 96.0504 105.1754 110.2574 107.9246 108.0808 109.2457 110.0769 111.2248 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 12 1 6 9 12 10 13 8 10 10 13 8 10 5 16 15 15 5 16 15 15 -1 -1 -1 -1 -2 -2 -2 -2 176.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.085 178.0206 165.4871 181.9672 184.0338 178.2693 177.7614 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 11 1 11 11 12 11 12 17 18 19 17 18 19 -44.6079 85.4275 -156.7968 -26.7614 134.8917 -118.0568 -112.0618 -5.0104 2.7681 -110.9563 110.0284 -3.6959 -148.6856 99.525 83.4363 -28.3531 65.3817 -175.366 -54.9771 -61.0087 58.2435 178.6325 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. 0.00062 0.00113 0.00280 0.00486 0.00530 0.00837 0.00924 0.00980 0.01092 0.01141 0.01306 0.01343 0.01546 0.02092 0.02398 0.02568 0.02640 0.02774 0.03148 0.03304 0.03592 0.04245 0.04707 0.05013 0.06815 0.07274 0.07454 0.07942 0.08336 0.08378 0.09617 0.10501 0.14143 0.17748 0.18967 0.26720 0.28540 0.31979 0.33657 0.35289 0.39511 0.45217 0.45359 0.49250 0.49931 0.52341 0.52366 0.52522 0.52529 0.66741 0.69589 Angle between quadratic step and forces= 70.16 degrees. 1 2 0.00109852 0.00000091 0.00000051 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93738 2.90499 1.82581 1.86479 2.88916 1.83604 1.82509 3.33888 3.33026 1.94163 2.83135 1.82561 1.86498 1.82487 1.83471 2.67376 2.65777 2.63245 1.84602 1.91956 1.79109 1.83102 1.68627 1.93915 1.89567 1.99203 2.00497 1.93297 1.77134 1.84765 1.94860 1.67640 1.83566 1.92435 1.88364 1.88637 1.90670 1.92120 1.94124 3.07636 2.91618 3.10704 2.88829 3.17593 3.21200 3.11139 3.10252 -0.77855 1.49099 -2.73662 -0.46707 2.35430 -2.06048 -1.95585 -0.08745 0.04831 -1.93655 1.92036 -0.06451 -2.59505 1.73704 1.45624 -0.49486 1.14113 -3.06071 -0.95953 -1.06480 1.01654 3.11772 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00068 0.00000 -0.00008 -0.00003 0.00001 0.00000 0.00044 0.00092 0.00003 0.00005 -0.00000 -0.00004 -0.00001 0.00001 0.00015 -0.00004 -0.00011 -0.00005 0.00009 -0.00023 -0.00008 0.00020 0.00097 0.00000 -0.00014 -0.00007 0.00065 -0.00007 -0.00004 0.00181 0.00002 -0.00001 -0.00009 0.00003 -0.00001 -0.00005 0.00005 0.00006 0.00001 0.00001 -0.00014 -0.00027 0.00001 -0.00002 0.00003 -0.00009 -0.00139 -0.00163 -0.00123 -0.00147 0.00074 0.00103 0.00070 0.00099 0.00031 -0.00031 0.00047 -0.00016 -0.00092 -0.00107 -0.00073 -0.00088 0.00095 0.00086 0.00095 0.00114 0.00104 0.00113 0.00017 -0.00068 0.00000 -0.00008 -0.00003 0.00001 0.00000 0.00044 0.00092 0.00003 0.00005 -0.00000 -0.00004 -0.00001 0.00001 0.00015 -0.00004 -0.00011 -0.00005 0.00009 -0.00023 -0.00008 0.00020 0.00097 0.00000 -0.00014 -0.00007 0.00065 -0.00007 -0.00004 0.00181 0.00002 -0.00001 -0.00009 0.00003 -0.00001 -0.00005 0.00005 0.00006 0.00001 0.00001 -0.00014 -0.00027 0.00001 -0.00002 0.00003 -0.00009 -0.00139 -0.00163 -0.00123 -0.00147 0.00074 0.00103 0.00070 0.00099 0.00031 -0.00031 0.00047 -0.00016 -0.00092 -0.00107 -0.00073 -0.00088 0.00095 0.00086 0.00095 0.00114 0.00104 0.00113 1.93755 2.90431 1.82581 1.86471 2.88912 1.83605 1.82510 3.33931 3.33118 1.94166 2.83140 1.82561 1.86493 1.82486 1.83472 2.67390 2.65773 2.63234 1.84597 1.91965 1.79086 1.83094 1.68647 1.94012 1.89567 1.99189 2.00490 1.93362 1.77127 1.84762 1.95041 1.67642 1.83565 1.92427 1.88367 1.88636 1.90665 1.92125 1.94130 3.07637 2.91619 3.10691 2.88802 3.17593 3.21197 3.11142 3.10243 -0.77994 1.48936 -2.73785 -0.46854 2.35505 -2.05945 -1.95514 -0.08646 0.04862 -1.93686 1.92082 -0.06466 -2.59598 1.73596 1.45551 -0.49573 1.14208 -3.05986 -0.95858 -1.06367 1.01758 3.11886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.003329 0.001098 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.469495e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 556.8758422921 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) -0.0177664699 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.062886 0.000000 3.329377 0.966176 0.000000 3.195584 5.180233 4.889558 0.000000 2.888305 4.654159 4.445343 0.971593 0.000000 3.639253 0.986807 1.557399 5.581045 4.920136 0.000000 3.783166 6.024706 5.799254 0.965798 1.536107 6.385049 0.000000 1.025217 2.555711 3.038012 3.780399 3.230542 2.922729 4.364323 0.000000 1.667094 1.528875 2.068952 4.194348 3.640964 1.992633 4.922813 1.027466 0.000000 1.537255 4.171922 4.176947 2.733002 2.928311 4.895362 3.254191 2.560818 3.036354 0.000000 2.085383 4.947766 5.054560 3.227551 3.487828 5.651145 3.502280 3.057765 3.706211 0.966074 0.000000 1.985338 4.512674 4.388088 1.766857 2.112192 5.137538 2.298578 2.900323 3.390575 0.986903 1.558359 0.000000 4.754662 2.731498 3.198554 6.399589 5.565186 1.762297 7.079688 3.844934 3.222419 6.156340 6.838460 6.267030 0.000000 5.370144 3.232568 3.822205 7.276613 6.448365 2.300817 7.945109 4.419715 3.804203 6.817255 7.447839 7.021185 0.965681 0.000000 4.270305 2.918133 3.482247 5.954812 5.078601 2.099763 6.547760 3.302167 2.914332 5.733175 6.332527 5.823640 0.970889 1.538190 0.000000 2.133565 3.454662 3.855218 3.622947 2.819033 3.441231 4.017623 1.498288 2.143762 3.431833 3.835172 3.386561 3.713977 4.377495 2.938176 0.000000 2.719937 3.687047 3.749256 2.851128 1.902556 3.630318 3.322596 2.390559 2.699948 3.657757 4.243815 3.268272 3.870011 4.724408 3.269456 1.414890 0.000000 3.268929 3.563035 4.146551 4.942340 4.068125 3.198057 5.335336 2.349463 2.632871 4.714296 5.108936 4.759282 2.861941 3.362834 1.926554 1.406430 2.300393 0.000000 2.593948 4.715951 5.125280 3.716142 3.070521 4.786458 3.790962 2.341142 3.267044 3.534955 3.598494 3.448365 5.008273 5.591076 4.153107 1.393033 2.301230 2.310230 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:.9535,.8119,-.9716;-1.684,2.0797,-.0674;-1.3417,2.5417,.7091;2.8947,.2317,1.4996;2.0417,-.2335,1.4912;-2.4011,1.4895,.2662;3.5595,-.4673,1.4542;.0191,.3906,-.9493;-.6448,1.0841,-.5833;2.355,1.4385,-.8924;2.9175,1.1104,-1.6059;2.7054,1.0323,-.0641;-3.4522,.1384,.6848;-4.2545,.1315,.1475;-2.8861,-.5531,.3052;-.0336,-.9479,-.278;.2749,-.8188,1.0969;-1.3403,-1.4496,-.4147;.894,-1.7804,-.9001; 1.3911850 0.7220750 0.6167821 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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 -707.107246015816 -707.107246016 1 7.048364415864e+02 -2.791950721565e+03 8.231391919394e+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= 2.71D+01 9.79D-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= 1.62D+00 1.43D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.01D-02 2.25D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.15D-05 1.09D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.58D-07 5.04D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.17D-10 1.63D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.71D-13 4.04D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.491 0.399 68.450 -1.122 -0.079 66.314 71.568 -0.018 64.467 -0.992 0.805 63.321 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2356.300S Fri Apr 21 22:43:56 2023 -24.65727 -24.65531 -24.65126 -19.16850 -19.13827 -19.13821 -19.13558 -19.13499 -6.87453 -1.21239 -1.16938 -1.16646 -1.06850 -1.03211 -1.02849 -1.01746 -1.01483 -0.59748 -0.58625 -0.55088 -0.54837 -0.54438 -0.53967 -0.52946 -0.51250 -0.50394 -0.44262 -0.43322 -0.43061 -0.41878 -0.41239 -0.40977 -0.40459 -0.39653 -0.38855 -0.38017 -0.37294 -0.34238 -0.33712 -0.33244 -0.33001 -0.00476 0.01618 0.02906 0.03366 0.07147 0.08241 0.08845 0.10681 0.12120 0.12994 0.13817 0.13907 0.14843 0.15713 0.16409 0.17109 0.17496 0.17742 0.18528 0.19193 0.20413 0.20962 0.22052 0.22465 0.24228 0.24500 0.25251 0.25463 0.26175 0.26345 0.27418 0.27770 0.28355 0.29150 0.29262 0.30988 0.31780 0.32308 0.33726 0.34153 0.34959 0.36498 0.37358 0.40698 0.41696 0.43062 0.45012 0.47918 0.48796 0.49953 0.50703 0.51454 0.52135 0.53328 0.53613 0.54769 0.55904 0.57819 0.57951 0.65014 0.65310 0.66399 0.68263 0.75097 0.91359 0.93157 0.94465 0.95994 0.96621 0.97760 0.99719 0.99981 1.01272 1.02153 1.02872 1.07162 1.07636 1.08546 1.09257 1.10126 1.15700 1.22288 1.23409 1.24408 1.24930 1.26650 1.29803 1.30769 1.32856 1.33148 1.34454 1.35862 1.36401 1.37375 1.38384 1.38691 1.39141 1.40594 1.41396 1.43381 1.44858 1.46171 1.49696 1.51202 1.55399 1.57194 1.57925 1.58969 1.62051 1.63030 1.64224 1.69078 1.72436 1.74623 1.77609 1.79285 1.86399 1.96737 1.97436 1.99994 2.00956 2.01596 2.02302 2.05953 2.08040 2.19456 2.19778 2.25858 2.27836 2.31264 2.34448 2.36896 2.38682 2.41083 2.59789 2.60000 2.62987 2.65134 2.68400 2.69861 2.73052 2.74870 2.82816 2.86262 3.07963 3.08648 3.09481 3.11203 3.12282 3.15233 3.16477 3.18762 3.22802 3.25861 3.29673 3.29836 3.32249 3.32493 3.44877 3.59483 3.66159 3.69072 3.70597 3.76927 3.77812 3.79056 3.80259 3.80454 3.83136 3.83819 3.86880 3.87660 3.88752 3.89785 3.90800 3.91665 3.95055 3.96626 4.08014 4.23560 4.25245 4.37395 4.63432 4.64958 4.98028 4.99041 4.99519 5.00097 5.07919 5.34049 5.36556 5.39028 5.39792 5.52579 5.61369 5.61581 5.64465 5.64898 5.75769 6.29198 6.31538 6.34138 6.36655 6.42252 6.43979 6.48413 6.59406 6.64284 14.53156 49.85931 49.86607 49.88278 49.91008 49.94931 66.81859 66.83512 66.84109 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 0.578808 -0.732740 0.325338 -0.647335 0.315088 0.425825 0.318561 -0.881001 0.582361 -0.751429 0.333976 0.434929 -0.665585 0.326327 0.333322 0.923488 -0.399979 -0.420589 -0.399365 -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 0.018423 -0.013686 0.280168 0.017476 -0.005937 0.923488 -0.399979 -0.420589 -0.399365 0.00000 4.50535842e-01 1.02438178e+00 -2.61427818e-01 7.54913533e+01 3.98752588e-01 6.84496725e+01 -1.12218010e+00 -7.91231593e-02 6.63140687e+01 -16.8941 -0.0003 0.0003 0.0005 10.2755 17.2338 28.6303 32.4651 46.0434 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 26.9617 32.2469 44.3665 72.5096 93.0172 106.5140 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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 -707.107246 1.303E-9 1.236E-5 0.1351964 0.1514004 -706.9558456 -706.9549014 -707.0161008 14.5196332,-7.9102872,-6.609346,1.1047956,2.4424213,1.9890926 C01 [X(B1F3H10O5)] -0.3223117 1.0726266 -0.2574341 1.3117893 -0.5059603 0.3433901 -0.5010608 0.5965668 -0.145655 0.3493143 -0.1533454 0.5233043 -1.2578001 -0.0425274 0.0719755 -0.0639054 -1.0525139 0.2095421 0.1289501 0.1916626 -0.717332 0.390031 0.0264191 0.0315437 0.0270062 0.4184768 -0.0524353 -0.0005293 -0.0106965 0.3263907 -0.8427013 0.03929 -0.0629439 0.0371411 -0.8208856 -0.2402114 -0.0741785 -0.2277061 -0.9535981 0.597573 -0.0690318 0.1403113 -0.047378 0.348256 0.0009889 0.1012362 0.0134115 0.4938861 0.6524938 -0.2987117 0.1119976 -0.3005863 0.811689 -0.1317264 0.1338643 -0.1511083 0.3851575 0.3907374 -0.0064171 0.0067535 -0.0541829 0.3263094 0.0466045 0.0213841 0.0516273 0.4182992 -1.5852935 -0.0025799 0.0361758 0.0003863 -1.4912387 0.1855427 0.0609283 0.1748612 -0.8269504 1.2710278 0.4732806 -0.4217746 0.4722181 0.5678323 -0.1843309 -0.4578151 -0.2053855 0.6169175 -1.0223472 0.2063009 -0.2326529 0.2406351 -1.0377991 -0.1072055 -0.2286014 -0.0940344 -0.9635615 0.3325218 -0.0265373 0.0366402 -0.0594415 0.4165336 0.0131105 0.0008889 -0.0053729 0.3918867 0.3550729 0.0275892 0.0555731 0.0365357 0.7734972 0.3251232 0.0813316 0.3290255 0.7098748 -0.9579926 0.135401 0.0163799 0.145108 -1.0202806 0.0039961 0.0248983 0.0261055 -0.622844 0.402512 -0.0196783 -0.0126475 -0.0002573 0.4191988 0.0312389 -0.0559637 0.0110617 0.3066797 0.6473387 0.0344467 -0.0707309 0.0442841 0.4368714 0.0143602 -0.0714899 0.0263764 0.3396527 2.2951957 0.0233907 -0.0186451 -0.004137 2.4070835 -0.0430058 0.1014245 -0.0045534 2.2979767 -0.6966472 0.0160182 -0.116177 0.0022671 -0.7083552 -0.1833989 -0.148295 -0.2129657 -1.2536788 -1.2380893 0.1964738 -0.2123951 0.2093477 -0.7000794 0.1256652 -0.2308196 0.1181711 -0.7092498 -1.0454223 -0.2071662 0.2972263 -0.1839802 -0.6911623 0.1317969 0.2634719 0.1228653 -0.7628113 75.3125919|-1.2051677|68.316286|0.9540417|-0.9558977|66.6262166 -0.000026721 0.000007210 -0.000018415 -0.000000589 0.000000731 0.000006339 0.000006443 -0.000001638 0.000003300 -0.000000740 0.000013821 -0.000004389 -0.000002360 -0.000000315 -0.000002535 -0.000021438 0.000004821 -0.000004184 0.000002521 -0.000001056 -0.000005161 0.000011834 -0.000002052 0.000014581 0.000020370 0.000008228 -0.000004913 0.000014221 -0.000005497 0.000018264 -0.000005549 0.000002345 -0.000006347 0.000006507 0.000016733 0.000012248 0.000015290 0.000003573 0.000002906 -0.000000873 -0.000021408 0.000001488 -0.000004827 -0.000008494 0.000001679 -0.000019043 -0.000025372 0.000037691 0.000000475 -0.000000751 -0.000031090 -0.000008281 0.000000070 -0.000007774 0.000012757 0.000009053 -0.000013689 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; 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/ CONF5 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 41 556.8758422921 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) -0.0177664699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.062886 0.000000 3.329377 0.966176 0.000000 3.195584 5.180233 4.889558 0.000000 2.888305 4.654159 4.445343 0.971593 0.000000 3.639253 0.986807 1.557399 5.581045 4.920136 0.000000 3.783166 6.024706 5.799254 0.965798 1.536107 6.385049 0.000000 1.025217 2.555711 3.038012 3.780399 3.230542 2.922729 4.364323 0.000000 1.667094 1.528875 2.068952 4.194348 3.640964 1.992633 4.922813 1.027466 0.000000 1.537255 4.171922 4.176947 2.733002 2.928311 4.895362 3.254191 2.560818 3.036354 0.000000 2.085383 4.947766 5.054560 3.227551 3.487828 5.651145 3.502280 3.057765 3.706211 0.966074 0.000000 1.985338 4.512674 4.388088 1.766857 2.112192 5.137538 2.298578 2.900323 3.390575 0.986903 1.558359 0.000000 4.754662 2.731498 3.198554 6.399589 5.565186 1.762297 7.079688 3.844934 3.222419 6.156340 6.838460 6.267030 0.000000 5.370144 3.232568 3.822205 7.276613 6.448365 2.300817 7.945109 4.419715 3.804203 6.817255 7.447839 7.021185 0.965681 0.000000 4.270305 2.918133 3.482247 5.954812 5.078601 2.099763 6.547760 3.302167 2.914332 5.733175 6.332527 5.823640 0.970889 1.538190 0.000000 2.133565 3.454662 3.855218 3.622947 2.819033 3.441231 4.017623 1.498288 2.143762 3.431833 3.835172 3.386561 3.713977 4.377495 2.938176 0.000000 2.719937 3.687047 3.749256 2.851128 1.902556 3.630318 3.322596 2.390559 2.699948 3.657757 4.243815 3.268272 3.870011 4.724408 3.269456 1.414890 0.000000 3.268929 3.563035 4.146551 4.942340 4.068125 3.198057 5.335336 2.349463 2.632871 4.714296 5.108936 4.759282 2.861941 3.362834 1.926554 1.406430 2.300393 0.000000 2.593948 4.715951 5.125280 3.716142 3.070521 4.786458 3.790962 2.341142 3.267044 3.534955 3.598494 3.448365 5.008273 5.591076 4.153107 1.393033 2.301230 2.310230 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:.9535,.8119,-.9716;-1.684,2.0797,-.0674;-1.3417,2.5417,.7091;2.8947,.2317,1.4996;2.0417,-.2335,1.4912;-2.4011,1.4895,.2662;3.5595,-.4673,1.4542;.0191,.3906,-.9493;-.6448,1.0841,-.5833;2.355,1.4385,-.8924;2.9175,1.1104,-1.6059;2.7054,1.0323,-.0641;-3.4522,.1384,.6848;-4.2545,.1315,.1475;-2.8861,-.5531,.3052;-.0336,-.9479,-.278;.2749,-.8188,1.0969;-1.3403,-1.4496,-.4147;.894,-1.7804,-.9001; 1.3911850 0.7220750 0.6167821 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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 -707.107246015822 -707.107246016 1 7.048364522569e+02 -2.791950725975e+03 8.231391856787e+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. PT54.400S Fri Apr 21 22:44:04 2023 -24.65727 -24.65531 -24.65126 -19.16850 -19.13827 -19.13821 -19.13558 -19.13499 -6.87453 -1.21239 -1.16938 -1.16646 -1.06850 -1.03211 -1.02849 -1.01746 -1.01483 -0.59748 -0.58625 -0.55088 -0.54837 -0.54438 -0.53967 -0.52946 -0.51250 -0.50394 -0.44262 -0.43322 -0.43061 -0.41878 -0.41239 -0.40977 -0.40459 -0.39653 -0.38855 -0.38017 -0.37294 -0.34238 -0.33712 -0.33244 -0.33001 -0.00476 0.01618 0.02906 0.03366 0.07147 0.08241 0.08845 0.10681 0.12120 0.12994 0.13817 0.13907 0.14843 0.15713 0.16409 0.17109 0.17496 0.17742 0.18528 0.19193 0.20413 0.20962 0.22052 0.22465 0.24228 0.24500 0.25251 0.25463 0.26175 0.26345 0.27418 0.27770 0.28355 0.29150 0.29262 0.30988 0.31780 0.32308 0.33726 0.34153 0.34959 0.36498 0.37358 0.40698 0.41696 0.43062 0.45012 0.47918 0.48796 0.49953 0.50703 0.51454 0.52135 0.53328 0.53613 0.54769 0.55904 0.57819 0.57951 0.65014 0.65310 0.66399 0.68263 0.75097 0.91359 0.93157 0.94465 0.95994 0.96621 0.97760 0.99719 0.99981 1.01272 1.02153 1.02872 1.07162 1.07636 1.08546 1.09257 1.10126 1.15700 1.22288 1.23409 1.24408 1.24930 1.26650 1.29803 1.30769 1.32856 1.33148 1.34454 1.35862 1.36401 1.37375 1.38384 1.38691 1.39141 1.40594 1.41396 1.43381 1.44858 1.46171 1.49696 1.51202 1.55399 1.57194 1.57925 1.58969 1.62051 1.63030 1.64224 1.69078 1.72436 1.74623 1.77609 1.79285 1.86399 1.96737 1.97436 1.99994 2.00956 2.01596 2.02302 2.05953 2.08040 2.19456 2.19778 2.25858 2.27836 2.31264 2.34448 2.36896 2.38682 2.41083 2.59789 2.60000 2.62987 2.65134 2.68400 2.69861 2.73052 2.74870 2.82816 2.86262 3.07963 3.08648 3.09481 3.11203 3.12282 3.15233 3.16477 3.18762 3.22802 3.25861 3.29673 3.29836 3.32249 3.32493 3.44877 3.59483 3.66159 3.69072 3.70597 3.76927 3.77812 3.79056 3.80259 3.80454 3.83136 3.83819 3.86880 3.87660 3.88752 3.89785 3.90800 3.91665 3.95055 3.96626 4.08014 4.23560 4.25245 4.37395 4.63432 4.64958 4.98028 4.99041 4.99519 5.00097 5.07919 5.34049 5.36556 5.39028 5.39792 5.52579 5.61369 5.61581 5.64465 5.64898 5.75769 6.29198 6.31538 6.34138 6.36655 6.42252 6.43979 6.48413 6.59406 6.64284 14.53156 49.85931 49.86607 49.88278 49.91008 49.94931 66.81859 66.83512 66.84109 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 0.578808 -0.732740 0.325338 -0.647335 0.315088 0.425825 0.318561 -0.881001 0.582361 -0.751429 0.333976 0.434929 -0.665586 0.326327 0.333322 0.923489 -0.399979 -0.420589 -0.399365 -0.00000 1.1451 2.6037 -0.6645 2.9210 -31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346 19.1377 -11.5151 -7.6226 -5.1665 -0.9631 -0.9346 0.4321 2.6323 -13.1641 -7.3085 -20.0242 -28.3250 12.3676 1.5235 19.7722 -19.4347 -798.1625 -563.3212 -310.1012 -54.7448 46.3562 -16.6103 30.3507 -29.1466 -11.2388 -340.1635 -278.9882 -139.2589 -35.1147 -11.2925 -9.6875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.107246 RMSD=1.772e-09 Dipole=-0.3223116,1.0726266,-0.2574341 Quadrupole=14.5196334,-7.9102858,-6.6093475,1.1047961,2.4424225,1.9890931 PG=C01 [X(B1F3H10O5)] 0 -0.9430603502 1.2242210562 0.4373535505 0 1.9694822289 1.8016299935 -0.3142881888 0 1.8318897218 1.9285375473 -1.2621588275 0 -2.5291287589 -0.1691124887 -1.9615560474 0 -1.7711512005 -0.6538136554 -1.5947770664 0 2.6304705951 1.0732755778 -0.2344008292 0 -3.2928563352 -0.7344012974 -1.788540095 0 -0.0939569192 0.7604924119 0.7765429634 0 0.7193647623 1.189080618 0.3177321776 0 -2.1994202164 1.8686574696 -0.170442373 0 -2.9130366381 1.9070315396 0.4796171353 0 -2.4712427519 1.1861571369 -0.8294437853 0 3.5127623134 -0.4069665603 0.1345640994 0 4.2077102214 -0.2541101534 0.7874210183 0 2.7929160314 -0.8355573408 0.6252337955 0 -0.1424725763 -0.7352865363 0.704726709 0 -0.2027666127 -1.1592956438 -0.6437895204 0 1.031650692 -1.2353270967 1.295860452 0 -1.2754896985 -1.1646053206 1.3921126107 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; 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/ CONF5 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 41 556.8758422921 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) -0.0177664699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.062886 0.000000 3.329377 0.966176 0.000000 3.195584 5.180233 4.889558 0.000000 2.888305 4.654159 4.445343 0.971593 0.000000 3.639253 0.986807 1.557399 5.581045 4.920136 0.000000 3.783166 6.024706 5.799254 0.965798 1.536107 6.385049 0.000000 1.025217 2.555711 3.038012 3.780399 3.230542 2.922729 4.364323 0.000000 1.667094 1.528875 2.068952 4.194348 3.640964 1.992633 4.922813 1.027466 0.000000 1.537255 4.171922 4.176947 2.733002 2.928311 4.895362 3.254191 2.560818 3.036354 0.000000 2.085383 4.947766 5.054560 3.227551 3.487828 5.651145 3.502280 3.057765 3.706211 0.966074 0.000000 1.985338 4.512674 4.388088 1.766857 2.112192 5.137538 2.298578 2.900323 3.390575 0.986903 1.558359 0.000000 4.754662 2.731498 3.198554 6.399589 5.565186 1.762297 7.079688 3.844934 3.222419 6.156340 6.838460 6.267030 0.000000 5.370144 3.232568 3.822205 7.276613 6.448365 2.300817 7.945109 4.419715 3.804203 6.817255 7.447839 7.021185 0.965681 0.000000 4.270305 2.918133 3.482247 5.954812 5.078601 2.099763 6.547760 3.302167 2.914332 5.733175 6.332527 5.823640 0.970889 1.538190 0.000000 2.133565 3.454662 3.855218 3.622947 2.819033 3.441231 4.017623 1.498288 2.143762 3.431833 3.835172 3.386561 3.713977 4.377495 2.938176 0.000000 2.719937 3.687047 3.749256 2.851128 1.902556 3.630318 3.322596 2.390559 2.699948 3.657757 4.243815 3.268272 3.870011 4.724408 3.269456 1.414890 0.000000 3.268929 3.563035 4.146551 4.942340 4.068125 3.198057 5.335336 2.349463 2.632871 4.714296 5.108936 4.759282 2.861941 3.362834 1.926554 1.406430 2.300393 0.000000 2.593948 4.715951 5.125280 3.716142 3.070521 4.786458 3.790962 2.341142 3.267044 3.534955 3.598494 3.448365 5.008273 5.591076 4.153107 1.393033 2.301230 2.310230 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:.9535,.8119,-.9716;-1.684,2.0797,-.0674;-1.3417,2.5417,.7091;2.8947,.2317,1.4996;2.0417,-.2335,1.4912;-2.4011,1.4895,.2662;3.5595,-.4673,1.4542;.0191,.3906,-.9493;-.6448,1.0841,-.5833;2.355,1.4385,-.8924;2.9175,1.1104,-1.6059;2.7054,1.0323,-.0641;-3.4522,.1384,.6848;-4.2545,.1315,.1475;-2.8861,-.5531,.3052;-.0336,-.9479,-.278;.2749,-.8188,1.0969;-1.3403,-1.4496,-.4147;.894,-1.7804,-.9001; 1.3911850 0.7220750 0.6167821 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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 -707.107246015822 -707.107246016 1 7.048364522569e+02 -2.791950725975e+03 8.231391856787e+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 7.9360 156.23 0.0538 0.000 41 42 0.65231 41 43 0.23103 -706.815603856 2 Singlet-A 8.0472 154.07 0.0792 0.000 40 42 0.62120 40 43 -0.31429 3 Singlet-A 8.1562 152.01 0.0692 0.000 38 43 0.14094 39 42 0.66262 39 44 0.10662 4 Singlet-A 8.2918 149.53 0.0525 0.000 38 42 0.65795 39 43 0.18978 5 Singlet-A 8.7410 141.84 0.0199 0.000 40 42 0.17012 40 43 0.23906 41 42 -0.20680 41 43 0.59296 6 Singlet-A 8.7496 141.70 0.0047 0.000 39 42 0.10366 40 42 0.27536 40 43 0.55497 41 42 0.12926 41 43 -0.25636 7 Singlet-A 8.9050 139.23 0.0053 0.000 37 42 -0.20674 38 42 -0.20324 39 43 0.61636 8 Singlet-A 9.0341 137.24 0.0043 0.000 38 43 0.61502 39 42 -0.16903 41 45 0.18957 9 Singlet-A 9.1405 135.64 0.0365 0.000 37 42 0.53486 38 44 -0.11492 39 43 0.24137 39 44 0.19517 40 44 -0.27798 10 Singlet-A 9.1465 135.55 0.0035 0.000 38 43 0.21158 40 44 0.10941 41 44 0.59082 41 45 -0.27183 11 Singlet-A 9.1830 135.01 0.0019 0.000 37 42 0.33362 40 44 0.57175 41 45 0.17644 12 Singlet-A 9.2016 134.74 0.0014 0.000 38 43 -0.14941 40 44 -0.16800 41 44 0.34741 41 45 0.54736 13 Singlet-A 9.2633 133.84 0.0094 0.000 37 42 -0.18788 38 44 -0.11845 39 44 0.61716 40 44 0.14812 14 Singlet-A 9.3402 132.74 0.0073 0.000 36 42 0.64467 40 45 -0.22577 15 Singlet-A 9.3572 132.50 0.0026 0.000 36 42 0.23677 39 45 -0.28718 40 45 0.57548 16 Singlet-A 9.3936 131.99 0.0075 0.000 38 44 -0.20200 38 45 0.23618 39 45 0.51973 40 45 0.31855 17 Singlet-A 9.4548 131.13 0.0037 0.000 38 44 0.60385 38 45 -0.10496 39 44 0.14904 39 45 0.28281 18 Singlet-A 9.5065 130.42 0.0092 0.000 38 44 0.18547 38 45 0.62950 39 45 -0.20246 19 Singlet-A 9.5818 129.40 0.0070 0.000 35 42 0.66354 20 Singlet-A 9.7733 126.86 0.0380 0.000 34 42 0.65165 35 43 -0.11256 37 43 -0.11180 PT2030.900S Fri Apr 21 22:48:18 2023 -24.65727 -24.65531 -24.65126 -19.16850 -19.13827 -19.13821 -19.13558 -19.13499 -6.87453 -1.21239 -1.16938 -1.16646 -1.06850 -1.03211 -1.02849 -1.01746 -1.01483 -0.59748 -0.58625 -0.55088 -0.54837 -0.54438 -0.53967 -0.52946 -0.51250 -0.50394 -0.44262 -0.43322 -0.43061 -0.41878 -0.41239 -0.40977 -0.40459 -0.39653 -0.38855 -0.38017 -0.37294 -0.34238 -0.33712 -0.33244 -0.33001 -0.00476 0.01618 0.02906 0.03366 0.07147 0.08241 0.08845 0.10681 0.12120 0.12994 0.13817 0.13907 0.14843 0.15713 0.16409 0.17109 0.17496 0.17742 0.18528 0.19193 0.20413 0.20962 0.22052 0.22465 0.24228 0.24500 0.25251 0.25463 0.26175 0.26345 0.27418 0.27770 0.28355 0.29150 0.29262 0.30988 0.31780 0.32308 0.33726 0.34153 0.34959 0.36498 0.37358 0.40698 0.41696 0.43062 0.45012 0.47918 0.48796 0.49953 0.50703 0.51454 0.52135 0.53328 0.53613 0.54769 0.55904 0.57819 0.57951 0.65014 0.65310 0.66399 0.68263 0.75097 0.91359 0.93157 0.94465 0.95994 0.96621 0.97760 0.99719 0.99981 1.01272 1.02153 1.02872 1.07162 1.07636 1.08546 1.09257 1.10126 1.15700 1.22288 1.23409 1.24408 1.24930 1.26650 1.29803 1.30769 1.32856 1.33148 1.34454 1.35862 1.36401 1.37375 1.38384 1.38691 1.39141 1.40594 1.41396 1.43381 1.44858 1.46171 1.49696 1.51202 1.55399 1.57194 1.57925 1.58969 1.62051 1.63030 1.64224 1.69078 1.72436 1.74623 1.77609 1.79285 1.86399 1.96737 1.97436 1.99994 2.00956 2.01596 2.02302 2.05953 2.08040 2.19456 2.19778 2.25858 2.27836 2.31264 2.34448 2.36896 2.38682 2.41083 2.59789 2.60000 2.62987 2.65134 2.68400 2.69861 2.73052 2.74870 2.82816 2.86262 3.07963 3.08648 3.09481 3.11203 3.12282 3.15233 3.16477 3.18762 3.22802 3.25861 3.29673 3.29836 3.32249 3.32493 3.44877 3.59483 3.66159 3.69072 3.70597 3.76927 3.77812 3.79056 3.80259 3.80454 3.83136 3.83819 3.86880 3.87660 3.88752 3.89785 3.90800 3.91665 3.95055 3.96626 4.08014 4.23560 4.25245 4.37395 4.63432 4.64958 4.98028 4.99041 4.99519 5.00097 5.07919 5.34049 5.36556 5.39028 5.39792 5.52579 5.61369 5.61581 5.64465 5.64898 5.75769 6.29198 6.31538 6.34138 6.36655 6.42252 6.43979 6.48413 6.59406 6.64284 14.53156 49.85931 49.86607 49.88278 49.91008 49.94931 66.81859 66.83512 66.84109 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 0.578808 -0.732740 0.325338 -0.647335 0.315088 0.425825 0.318561 -0.881001 0.582361 -0.751429 0.333976 0.434929 -0.665586 0.326327 0.333322 0.923489 -0.399979 -0.420589 -0.399365 -0.00000 1.1451 2.6037 -0.6645 2.9210 -31.9048 -62.5577 -58.6652 -5.1665 -0.9631 -0.9346 19.1377 -11.5151 -7.6226 -5.1665 -0.9631 -0.9346 0.4321 2.6323 -13.1641 -7.3085 -20.0242 -28.3250 12.3676 1.5235 19.7722 -19.4347 -798.1625 -563.3212 -310.1012 -54.7448 46.3562 -16.6103 30.3507 -29.1466 -11.2388 -340.1635 -278.9882 -139.2589 -35.1147 -11.2925 -9.6875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.107246 RMSD=1.773e-09 PG=C01 [X(B1F3H10O5)] 0 -0.9430603502 1.2242210562 0.4373535505 0 1.9694822289 1.8016299935 -0.3142881888 0 1.8318897218 1.9285375473 -1.2621588275 0 -2.5291287589 -0.1691124887 -1.9615560474 0 -1.7711512005 -0.6538136554 -1.5947770664 0 2.6304705951 1.0732755778 -0.2344008292 0 -3.2928563352 -0.7344012974 -1.788540095 0 -0.0939569192 0.7604924119 0.7765429634 0 0.7193647623 1.189080618 0.3177321776 0 -2.1994202164 1.8686574696 -0.170442373 0 -2.9130366381 1.9070315396 0.4796171353 0 -2.4712427519 1.1861571369 -0.8294437853 0 3.5127623134 -0.4069665603 0.1345640994 0 4.2077102214 -0.2541101534 0.7874210183 0 2.7929160314 -0.8355573408 0.6252337955 0 -0.1424725763 -0.7352865363 0.704726709 0 -0.2027666127 -1.1592956438 -0.6437895204 0 1.031650692 -1.2353270967 1.295860452 0 -1.2754896985 -1.1646053206 1.3921126107 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:-.9431,1.2242,.4374;1.9695,1.8016,-.3143;1.8319,1.9285,-1.2622;-2.5291,-.1691,-1.9616;-1.7712,-.6538,-1.5948;2.6305,1.0733,-.2344;-3.2929,-.7344,-1.7885;-.094,.7605,.7765;.7194,1.1891,.3177;-2.1994,1.8687,-.1704;-2.913,1.907,.4796;-2.4712,1.1862,-.8294;3.5128,-.407,.1346;4.2077,-.2541,.7874;2.7929,-.8356,.6252;-.1425,-.7353,.7047;-.2028,-1.1593,-.6438;1.0317,-1.2353,1.2959;-1.2755,-1.1646,1.3921; 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/ CONF5 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 41 556.8758422921 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) -0.0177664699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.062886 0.000000 3.329377 0.966176 0.000000 3.195584 5.180233 4.889558 0.000000 2.888305 4.654159 4.445343 0.971593 0.000000 3.639253 0.986807 1.557399 5.581045 4.920136 0.000000 3.783166 6.024706 5.799254 0.965798 1.536107 6.385049 0.000000 1.025217 2.555711 3.038012 3.780399 3.230542 2.922729 4.364323 0.000000 1.667094 1.528875 2.068952 4.194348 3.640964 1.992633 4.922813 1.027466 0.000000 1.537255 4.171922 4.176947 2.733002 2.928311 4.895362 3.254191 2.560818 3.036354 0.000000 2.085383 4.947766 5.054560 3.227551 3.487828 5.651145 3.502280 3.057765 3.706211 0.966074 0.000000 1.985338 4.512674 4.388088 1.766857 2.112192 5.137538 2.298578 2.900323 3.390575 0.986903 1.558359 0.000000 4.754662 2.731498 3.198554 6.399589 5.565186 1.762297 7.079688 3.844934 3.222419 6.156340 6.838460 6.267030 0.000000 5.370144 3.232568 3.822205 7.276613 6.448365 2.300817 7.945109 4.419715 3.804203 6.817255 7.447839 7.021185 0.965681 0.000000 4.270305 2.918133 3.482247 5.954812 5.078601 2.099763 6.547760 3.302167 2.914332 5.733175 6.332527 5.823640 0.970889 1.538190 0.000000 2.133565 3.454662 3.855218 3.622947 2.819033 3.441231 4.017623 1.498288 2.143762 3.431833 3.835172 3.386561 3.713977 4.377495 2.938176 0.000000 2.719937 3.687047 3.749256 2.851128 1.902556 3.630318 3.322596 2.390559 2.699948 3.657757 4.243815 3.268272 3.870011 4.724408 3.269456 1.414890 0.000000 3.268929 3.563035 4.146551 4.942340 4.068125 3.198057 5.335336 2.349463 2.632871 4.714296 5.108936 4.759282 2.861941 3.362834 1.926554 1.406430 2.300393 0.000000 2.593948 4.715951 5.125280 3.716142 3.070521 4.786458 3.790962 2.341142 3.267044 3.534955 3.598494 3.448365 5.008273 5.591076 4.153107 1.393033 2.301230 2.310230 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:.9535,.8119,-.9716;-1.684,2.0797,-.0674;-1.3417,2.5417,.7091;2.8947,.2317,1.4996;2.0417,-.2335,1.4912;-2.4011,1.4895,.2662;3.5595,-.4673,1.4542;.0191,.3906,-.9493;-.6448,1.0841,-.5833;2.355,1.4385,-.8924;2.9175,1.1104,-1.6059;2.7054,1.0323,-.0641;-3.4522,.1384,.6848;-4.2545,.1315,.1475;-2.8861,-.5531,.3052;-.0336,-.9479,-.278;.2749,-.8188,1.0969;-1.3403,-1.4496,-.4147;.894,-1.7804,-.9001; 1.3911850 0.7220750 0.6167821 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= 5.19D-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 -707.111060779466 -707.143302377584 -0.032241598118 -707.143456161887 -0.000153784303 -707.143612821788 -0.000156659901 -707.143621768641 -0.000008946853 -707.143622539582 -0.000000770941 -707.143622570314 -0.000000030732 -707.143622578818 -0.000000008504 -707.143622578872 -0.000000000054 -707.143622578896 -0.000000000024 -707.143622579 10 7.047338896207e+02 -2.792151645625e+03 8.234062914019e+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. PT944.500S Fri Apr 21 22:50:17 2023 -24.65527 -24.65324 -24.64913 -19.16630 -19.13789 -19.13779 -19.13529 -19.13467 -6.86391 -1.20837 -1.16614 -1.16313 -1.06614 -1.03091 -1.02715 -1.01620 -1.01347 -0.59394 -0.58393 -0.54900 -0.54697 -0.54231 -0.53818 -0.52725 -0.50954 -0.50104 -0.44176 -0.43224 -0.42923 -0.41817 -0.41182 -0.40928 -0.40402 -0.39603 -0.38810 -0.37937 -0.37238 -0.34227 -0.33704 -0.33266 -0.33017 -0.00534 0.01547 0.02847 0.03265 0.06913 0.08022 0.08601 0.10350 0.11823 0.12671 0.13585 0.13683 0.14492 0.15453 0.16249 0.16755 0.17078 0.17543 0.18100 0.18716 0.19834 0.20454 0.21210 0.22198 0.23256 0.23732 0.24455 0.24866 0.25124 0.25629 0.26090 0.26954 0.27403 0.28653 0.28781 0.29474 0.30473 0.30550 0.32443 0.32819 0.34471 0.35410 0.37406 0.38064 0.39319 0.40737 0.41776 0.42248 0.44889 0.45412 0.46358 0.48298 0.48825 0.49520 0.50819 0.51951 0.52797 0.53209 0.54977 0.55680 0.56008 0.58128 0.59974 0.61953 0.62499 0.63405 0.65002 0.66675 0.67348 0.68886 0.69747 0.70085 0.71607 0.73195 0.76871 0.77799 0.78756 0.80045 0.81105 0.82214 0.82945 0.84178 0.84943 0.86643 0.87614 0.90308 0.91958 0.93193 0.93944 0.94694 0.95913 0.97510 0.98240 1.00088 1.00837 1.01564 1.03258 1.04409 1.05585 1.06335 1.07855 1.07929 1.09421 1.11195 1.11703 1.12733 1.12891 1.15736 1.16452 1.18195 1.18889 1.20661 1.21132 1.21848 1.24076 1.24326 1.24575 1.27476 1.28204 1.28386 1.29370 1.30142 1.31916 1.33518 1.33906 1.34519 1.36127 1.36929 1.37870 1.39011 1.40486 1.41300 1.43042 1.44520 1.46458 1.47553 1.49012 1.50318 1.53237 1.54165 1.55632 1.56749 1.58398 1.59582 1.60360 1.61333 1.63252 1.64052 1.65095 1.66933 1.67767 1.69926 1.72234 1.74046 1.76859 1.77582 1.79272 1.80175 1.82123 1.84588 1.86492 1.91713 2.00806 2.01919 2.04172 2.06608 2.10620 2.15578 2.17336 2.19418 2.24266 2.26853 2.28253 2.31258 2.34632 2.41599 2.51842 2.56018 2.61619 2.64129 2.67354 2.71113 2.74874 2.76394 2.78547 2.79350 2.79892 2.82032 2.83460 2.84224 2.84800 2.96676 3.06227 3.10542 3.11752 3.13720 3.16562 3.17509 3.22000 3.24763 3.28682 3.30001 3.30618 3.33869 3.34433 3.36453 3.37686 3.39597 3.43727 3.44238 3.44602 3.46269 3.47693 3.50681 3.51292 3.53475 3.54368 3.60798 3.64637 3.68559 3.71819 3.73423 3.77345 3.80314 3.82507 4.01250 4.02315 4.02668 4.04835 4.08645 4.08873 4.13593 4.15379 4.17379 4.21551 4.26696 4.28181 4.29392 4.32395 4.35483 4.40940 4.61293 4.61935 4.62665 4.63234 4.63809 4.65758 4.67684 4.69695 4.70451 4.70642 4.72028 4.74905 4.75227 4.76943 4.80918 4.81802 4.84198 4.84800 4.86117 4.88736 4.92136 4.94597 4.96942 4.98744 5.01636 5.03268 5.03578 5.05598 5.06096 5.10713 5.11665 5.13494 5.15353 5.17749 5.18767 5.19203 5.22000 5.25414 5.26478 5.29065 5.30372 5.31432 5.32457 5.34806 5.35446 5.38521 5.39955 5.43059 5.43643 5.44922 5.48487 5.49424 5.55039 5.56846 5.59252 5.60035 5.60294 5.63611 5.65653 5.69575 5.71440 5.72702 5.75071 5.75404 5.80078 5.80915 5.81776 5.89804 5.92693 6.07519 6.40824 6.44006 6.46945 6.48692 6.54404 6.56100 6.64051 6.64269 6.64395 6.65249 6.66679 6.70570 6.72616 6.75260 6.75438 6.78334 6.86193 6.90273 6.91339 6.93480 6.94795 6.95386 6.98455 7.00119 7.00774 7.02830 7.04594 7.07838 7.09130 7.13425 7.16712 7.21833 7.34523 7.35997 7.39914 7.43161 7.44715 7.64205 8.03890 8.04677 14.35550 14.35874 14.37953 14.38378 14.40131 14.41236 14.41747 14.41960 14.43654 14.44224 14.45057 14.46385 14.46426 14.47902 14.57856 14.66807 14.67061 14.67995 14.68455 14.77478 14.94582 15.04226 15.04316 15.07363 15.07603 15.99713 19.32452 19.34433 19.34729 19.36199 19.37504 19.38160 19.39456 19.40120 19.44057 19.45374 19.50116 19.55641 19.58380 19.61114 19.62509 49.99290 50.00322 50.01804 50.02776 50.10571 66.98203 67.06014 67.07072 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 0.666721 -0.785585 0.293379 -0.692293 0.379078 0.486112 0.289849 -1.165760 0.682677 -0.796003 0.291255 0.495009 -0.720239 0.296793 0.404996 1.281262 -0.450056 -0.484799 -0.472395 -0.00000 1.0964 2.8121 -0.6194 3.0812 -31.8874 -61.8417 -58.0629 -4.9238 -0.9818 -0.9356 18.7099 -11.2444 -7.4656 -4.9238 -0.9818 -0.9356 0.2656 3.7263 -12.7495 -6.8775 -18.1899 -26.6591 11.9959 2.0208 19.0496 -18.6967 -800.0025 -558.3960 -308.1955 -54.7058 45.2372 -15.4874 28.7905 -29.2896 -10.5486 -337.9037 -275.1704 -138.1980 -33.4349 -10.3755 -8.6492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-156 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1436226 RMSD=2.928e-09 Dipole=-0.2880813,1.138322,-0.3011824 Quadrupole=14.1749916,-7.6996597,-6.4753319,0.9858231,2.3995313,1.9268342 PG=C01 [X(B1F3H10O5)] 0 -0.9430603502 1.2242210562 0.4373535505 0 1.9694822289 1.8016299935 -0.3142881888 0 1.8318897218 1.9285375473 -1.2621588275 0 -2.5291287589 -0.1691124887 -1.9615560474 0 -1.7711512005 -0.6538136554 -1.5947770664 0 2.6304705951 1.0732755778 -0.2344008292 0 -3.2928563352 -0.7344012974 -1.788540095 0 -0.0939569192 0.7604924119 0.7765429634 0 0.7193647623 1.189080618 0.3177321776 0 -2.1994202164 1.8686574696 -0.170442373 0 -2.9130366381 1.9070315396 0.4796171353 0 -2.4712427519 1.1861571369 -0.8294437853 0 3.5127623134 -0.4069665603 0.1345640994 0 4.2077102214 -0.2541101534 0.7874210183 0 2.7929160314 -0.8355573408 0.6252337955 0 -0.1424725763 -0.7352865363 0.704726709 0 -0.2027666127 -1.1592956438 -0.6437895204 0 1.031650692 -1.2353270967 1.295860452 0 -1.2754896985 -1.1646053206 1.3921126107