Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-BF3 CONF9 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1905;.7724,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9667,-1.6207;-3.3957,-1.8904,-1.1298;-.3891,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212260/Gau-30042.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212260/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF9/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 6Agua-BF3 CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3982 1.3717 1.3911 1.53 0.9893 1.0771 1.7309 1.3825 0.9621 0.9583 0.9617 0.9824 0.9835 1.7709 0.9599 0.9941 1.7741 1.6609 0.9697 0.9624 0.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 111.2764 109.7898 108.421 112.4396 107.5099 107.2165 112.0424 113.352 105.7177 104.3677 105.2016 107.3741 162.5496 117.1753 99.3626 106.7953 162.8251 115.7805 106.1615 104.3229 103.3227 103.3757 101.081 107.3835 103.5604 100.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 4 8 1 4 8 1 -1 -1 -1 -2 -2 -2 179.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1864 168.7649 163.9394 187.9481 182.7281 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -66.3006 53.2469 173.2934 -67.1591 52.1761 171.7237 -96.4372 15.2378 24.121 135.796 -126.9947 -11.2145 114.0495 -130.1703 -12.96 -124.2919 -8.6051 102.1548 -115.2357 1.0182 -116.2539 84.1752 -22.3803 -155.7836 97.6609 56.9459 -49.83 106.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 687.5977295901 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.17D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 34 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00140 0.00287 0.00375 0.00505 0.00695 0.01038 0.01672 0.01912 0.02190 0.02652 0.02949 0.03263 0.03729 0.04263 0.04460 0.05160 0.05764 0.05949 0.06326 0.06592 0.07689 0.08106 0.08346 0.08948 0.09552 0.11043 0.12199 0.12548 0.12836 0.13919 0.15538 0.15775 0.16258 0.16613 0.17894 0.20428 0.22348 0.24853 0.25112 0.26231 0.32038 0.36135 0.37921 0.43659 0.48940 0.49063 0.50107 0.50522 0.50995 0.53254 0.54389 0.54999 0.55236 0.55397 0.55645 0.55870 0.79140 1.18249 2.85368 -1.94046211e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.69064 2.58713 2.64536 2.88640 1.86715 2.00501 3.29896 2.70497 1.81951 1.81561 1.82171 1.84891 1.85868 3.44138 1.81967 1.88243 3.37117 3.17340 1.84082 1.83496 1.83857 1.93150 1.89980 1.88344 1.99898 1.88493 1.86064 1.95838 1.98398 1.87253 1.82775 1.84483 1.87512 2.73343 2.07129 1.73496 1.86599 2.80043 2.28741 1.87374 1.95299 2.02543 1.83531 1.73063 1.95842 1.81826 1.77019 3.13432 3.14851 2.90335 2.89852 3.26864 3.17694 -1.22630 0.90247 2.96823 -1.18618 0.81210 2.94086 -1.91764 0.04027 0.21660 2.17451 -2.04413 -0.02116 2.13083 -2.12938 -0.01209 -1.96815 -0.14974 1.79468 -2.54693 -0.08696 -2.45997 1.45987 -0.42951 -2.70605 1.68776 1.61152 -0.34210 1.95362 -0.00000 -0.00000 -0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00009 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00017 -0.00000 0.00001 0.00005 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00006 0.00005 -0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00008 0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00007 0.00001 0.00005 -0.00005 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00003 0.00019 0.00018 0.00013 0.00012 -0.00018 -0.00012 -0.00012 -0.00006 -0.00015 -0.00010 -0.00029 -0.00032 0.00016 0.00013 0.00003 0.00017 0.00016 0.00027 0.00027 0.00013 0.00017 -0.00003 0.00002 -0.00002 -0.00001 0.00005 0.00002 0.00003 -0.00031 -0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00007 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00008 -0.00007 -0.00003 0.00006 -0.00009 0.00007 -0.00006 -0.00000 0.00012 -0.00000 -0.00008 0.00006 0.00000 -0.00020 0.00005 -0.00002 -0.00000 0.00011 -0.00008 -0.00010 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00010 -0.00008 -0.00002 0.00001 0.00018 0.00019 0.00010 0.00011 -0.00016 -0.00020 -0.00023 -0.00021 -0.00002 -0.00004 0.00001 -0.00023 -0.00014 -0.00030 -0.00022 0.00025 0.00026 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00022 -0.00006 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00016 -0.00000 0.00002 0.00012 -0.00011 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 0.00002 0.00006 -0.00006 0.00002 -0.00005 0.00002 0.00004 0.00001 -0.00012 0.00009 0.00001 -0.00026 -0.00001 -0.00001 0.00004 0.00005 -0.00008 -0.00010 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00009 0.00011 0.00011 0.00013 0.00000 0.00007 -0.00002 0.00005 -0.00031 -0.00030 -0.00053 -0.00053 0.00013 0.00009 0.00004 -0.00006 0.00002 -0.00003 0.00005 0.00038 0.00043 -0.00004 2.69067 2.58710 2.64535 2.88643 1.86716 2.00504 3.29874 2.70491 1.81951 1.81562 1.82171 1.84892 1.85867 3.44122 1.81967 1.88245 3.37129 3.17329 1.84083 1.83495 1.83859 1.93151 1.89979 1.88341 1.99899 1.88495 1.86063 1.95839 1.98399 1.87251 1.82774 1.84482 1.87513 2.73337 2.07128 1.73498 1.86605 2.80037 2.28743 1.87368 1.95301 2.02547 1.83532 1.73051 1.95851 1.81828 1.76993 3.13431 3.14850 2.90340 2.89857 3.26856 3.17684 -1.22629 0.90246 2.96824 -1.18620 0.81208 2.94083 -1.91755 0.04038 0.21672 2.17464 -2.04413 -0.02108 2.13081 -2.12933 -0.01239 -1.96845 -0.15026 1.79414 -2.54679 -0.08686 -2.45993 1.45981 -0.42949 -2.70608 1.68780 1.61191 -0.34167 1.95358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.000359 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.567213e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4238 1.3691 1.3999 1.5274 0.9881 1.061 1.7457 1.4314 0.9628 0.9608 0.964 0.9784 0.9836 1.8211 0.9629 0.9961 1.7839 1.6793 0.9741 0.971 0.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.6667 108.8503 107.9132 114.5331 107.9985 106.6071 112.2072 113.6737 107.2883 104.7223 105.7011 107.4363 156.614 118.6765 99.406 106.9133 160.453 131.0588 107.3572 111.8981 116.0487 105.1552 99.1575 112.2092 104.1788 101.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 4 8 1 4 8 -1 -1 -1 -2 -2 179.5835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3961 166.3498 166.0731 187.2791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 -70.2619 51.7075 170.0672 -67.9634 46.5296 168.499 -109.8727 2.3073 12.4104 124.5904 -117.1201 -1.2123 122.0875 -122.0046 -0.6924 -112.7667 -8.5794 102.8275 -145.9281 -4.9823 -140.9458 83.6443 -24.609 -155.0454 96.7013 92.3335 -19.6009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0227595995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1906;.7725,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9666,-1.6207;-3.3957,-1.8904,-1.1298;-.389,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; 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0.000000 1.423823 0.000000 1.369050 2.297281 0.000000 1.399865 2.296706 2.329258 0.000000 1.527418 2.387068 2.345119 2.348370 0.000000 2.109517 2.702803 3.206092 2.498447 0.988054 0.000000 2.181782 2.620460 2.708830 3.292055 1.061007 1.650780 0.000000 3.697725 3.271769 3.178075 5.020311 4.140392 4.906114 3.585208 0.000000 5.514051 5.110954 6.471204 6.206803 4.501081 3.997157 3.972516 6.218407 0.000000 3.462620 2.739608 4.703200 3.156275 4.006929 3.571246 4.500306 5.870779 5.246769 0.000000 3.389896 3.394574 3.693323 4.622873 2.488323 2.898805 1.431409 3.271013 3.516470 5.314918 0.000000 3.827465 3.618830 4.392652 4.935001 2.861330 2.952353 1.928218 3.914761 2.556947 5.079244 0.978400 0.000000 3.516663 3.638265 4.792687 3.498612 2.717339 1.745733 3.130229 6.203928 3.397913 3.148480 3.986402 3.603434 0.000000 4.213409 4.505895 5.452987 3.984446 3.345443 2.363922 3.839406 7.085647 3.893862 3.793879 4.730666 4.355299 0.962928 0.000000 3.374991 3.116319 3.507669 4.717283 2.906636 3.437844 1.943796 2.370255 4.047961 5.295694 0.983569 1.581576 4.553558 5.385848 0.000000 3.364712 3.302347 4.722481 3.123131 3.012071 2.146692 3.553960 6.221977 3.994648 2.230053 4.481855 4.142174 0.996140 1.574053 4.876878 0.000000 4.567735 4.170858 5.521329 5.315253 3.610548 3.168920 3.085453 5.384503 0.960779 4.550947 2.746716 1.821097 2.822619 3.489090 3.255578 3.376399 0.000000 4.208522 3.938339 5.313753 4.732955 3.245712 2.584601 3.007182 5.712403 1.558980 3.952771 3.125658 2.364007 1.884131 2.536106 3.694694 2.485666 0.974118 0.000000 3.474660 2.809060 3.326453 4.803949 3.780263 4.408395 3.153361 0.962844 5.353232 5.232694 2.730732 3.197497 5.529099 6.443185 1.783947 5.549740 4.530709 4.893284 0.000000 2.754151 1.903438 2.799869 3.995246 3.333412 3.906293 2.946328 1.535837 5.310641 4.359433 2.939938 3.332766 4.982225 5.905265 2.162571 4.868024 4.422657 4.608162 0.971018 0.000000 3.374482 3.049238 4.680358 2.785200 3.760724 3.198595 4.420114 6.291666 5.320603 0.964007 5.411118 5.203218 2.657330 3.136161 5.542716 1.679290 4.639272 3.890398 5.696266 4.834861 0.000000 2.697694 2.646160 3.929053 1.885814 3.328516 2.951957 4.121585 5.903735 5.769380 1.528196 5.262971 5.232750 2.933709 3.414906 5.362938 2.100921 4.991890 4.276219 5.432631 4.538538 0.972930 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2193,-1.3522,-.3582;.3353,-.9186,.9931;1.3545,-2.0068,-.7547;-.9585,-2.0963,-.4949;.0575,-.1134,-1.2368;-.8212,.3209,-1.112;.8007,.6258,-1.0722;3.575,-.4673,.9184;-.6566,4.0496,.3187;-2.1847,-.6662,2.0376;1.7147,1.6687,-.7175;1.157,2.3582,-.3043;-2.2346,1.1612,-.5258;-2.9825,1.2783,-1.1209;2.2881,1.2919,-.0128;-2.5235,.5208,.1804;-.3825,3.1292,.289;-1.1667,2.5998,.0574;2.9163,.1666,1.2207;2.1131,-.3565,1.376;-2.7013,-.7769,1.2313;-2.2383,-1.4822,.7466; 0.8463190 0.8114658 0.5301902 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.16537977e+00 1.67395896e+00 -8.99074407e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003014977 -0.002079632 -0.002571736 -0.008239055 0.002370392 0.002536499 0.000407633 0.005922273 -0.005884436 0.002629182 -0.006303086 0.005625781 -0.000669566 -0.001961661 -0.001003910 0.000965840 0.001837978 -0.000311779 0.002607964 -0.000471059 0.002955742 0.004264116 0.001411207 -0.000087244 -0.003119776 -0.002562137 -0.000962520 -0.001947003 0.002463237 0.001776813 -0.001207294 0.000416322 -0.002272532 -0.000746598 0.000428944 -0.000402710 -0.001928029 0.002339479 -0.002428207 0.000170473 -0.003207827 -0.000024463 -0.001278058 0.001081458 -0.000559188 0.000409037 -0.000905539 0.002108913 0.000990510 0.003710675 -0.001103103 0.002815843 -0.003019698 0.002396067 -0.001944741 -0.001462320 -0.002746391 0.000029880 -0.000744679 0.004921459 -0.001380781 -0.002054017 -0.000624077 0.004155446 0.002789690 -0.001338977 0.008239055 0.002685603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549514513069 -783.549514875534 -0.000000362465 -783.549514876869 -0.000000001334 -783.549514879345 -0.000000002476 -783.549514879502 -0.000000000157 -783.549514879510 -0.000000000008 -783.549514880 6 7.811790449756e+02 -3.234529297713e+03 9.821581781417e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14397S Fri Sep 30 01:42:39 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.812924 -0.376311 -0.340682 -0.362776 -0.764900 0.428764 0.520404 0.265170 0.274478 0.258586 -0.749505 0.403062 -0.785667 0.301096 0.419834 0.447771 -0.621764 0.359719 -0.511639 0.263819 -0.534623 0.292241 0.00000 -24.65685 -24.65572 -24.64400 -19.17977 -19.17356 -19.15766 -19.15062 -19.14180 -19.14031 -6.87427 -1.21207 -1.17009 -1.16444 -1.08121 -1.06297 -1.04416 -1.04151 -1.03464 -1.02194 -0.60124 -0.59616 -0.58329 -0.57056 -0.56471 -0.55916 -0.55125 -0.53581 -0.51217 -0.50414 -0.46668 -0.45021 -0.44004 -0.42930 -0.42603 -0.41428 -0.40770 -0.40434 -0.39169 -0.38816 -0.37933 -0.37746 -0.37012 -0.35148 -0.34660 -0.34251 -0.33196 -0.02499 0.00681 0.01392 0.02882 0.04656 0.05964 0.08051 0.08667 0.09664 0.10274 0.10922 0.12972 0.13315 0.13688 0.14767 0.15117 0.15606 0.16097 0.17153 0.17391 0.18242 0.19357 0.19474 0.20145 0.20728 0.21590 0.22835 0.23036 0.23464 0.24299 0.24726 0.25700 0.26084 0.26731 0.27502 0.28015 0.28171 0.28796 0.29259 0.30103 0.31585 0.32690 0.33764 0.34279 0.35967 0.36635 0.36892 0.37575 0.38537 0.40295 0.42857 0.44396 0.45323 0.46858 0.47722 0.49312 0.49873 0.50754 0.52619 0.53744 0.54158 0.54495 0.56383 0.57035 0.58441 0.59122 0.59407 0.59889 0.63957 0.65864 0.66515 0.76545 0.90480 0.91635 0.92864 0.93707 0.95660 0.96627 0.97438 0.98355 0.98910 0.99416 1.02075 1.03277 1.03776 1.04207 1.05599 1.06419 1.07155 1.08793 1.12931 1.14758 1.21340 1.22379 1.23472 1.23940 1.25364 1.27127 1.28484 1.29724 1.32089 1.32985 1.33764 1.35483 1.37049 1.38632 1.39504 1.40098 1.41496 1.42445 1.43458 1.44421 1.44894 1.46148 1.46829 1.48935 1.49578 1.52043 1.55340 1.56297 1.59545 1.60360 1.62165 1.62970 1.66480 1.67799 1.68669 1.70855 1.72173 1.74974 1.75608 1.80169 1.84341 1.93725 1.98145 1.99116 2.00248 2.00863 2.01997 2.04206 2.11572 2.17203 2.19501 2.21465 2.23354 2.25855 2.27395 2.30246 2.35318 2.37738 2.39861 2.41363 2.44048 2.52938 2.54247 2.58722 2.63524 2.65556 2.66927 2.72064 2.73288 2.76435 2.82084 2.86391 3.04017 3.07317 3.08135 3.09513 3.10499 3.12471 3.13874 3.15388 3.17090 3.18868 3.23413 3.25920 3.28175 3.29937 3.30557 3.31338 3.32637 3.42276 3.60822 3.63780 3.69154 3.70303 3.72075 3.73898 3.77248 3.79475 3.81323 3.81612 3.83466 3.84571 3.85582 3.87181 3.87678 3.88373 3.89518 3.90249 3.92162 3.95470 3.98021 4.07891 4.24461 4.26666 4.37990 4.63304 4.65249 4.93477 4.97534 4.99075 5.00050 5.00267 5.10523 5.31919 5.35907 5.36313 5.37853 5.42918 5.48887 5.58346 5.61454 5.62137 5.64516 5.65479 5.76781 6.31575 6.32809 6.35402 6.38596 6.44044 6.45311 6.52350 6.60098 6.63723 14.54501 49.85620 49.86170 49.87028 49.88019 49.90066 49.95529 66.82157 66.83252 66.85750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.788638 -0.391152 -0.294375 -0.363748 -0.743917 0.439568 0.511681 0.264150 0.302504 0.258552 -0.692392 0.375968 -0.778617 0.306364 0.399523 0.446351 -0.660078 0.363964 -0.563740 0.281934 -0.539469 0.288291 -0.00000 -1.16247542e+00 1.48859852e+00 2.33281091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9547 3.7836 0.5929 4.8371 -54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590 3.7410 0.5407 -4.2817 -9.7490 4.2851 -4.7590 11.1247 60.2928 7.4408 -20.9957 2.2537 -14.8207 -19.9076 -6.0273 9.8475 1.2757 -1014.7264 -775.0188 -320.0420 -118.7577 77.3226 -61.0661 2.5583 -18.1472 -11.3155 -344.7331 -253.6630 -237.4492 -22.8153 15.4491 -20.1429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5495149 5.87E-9 5.352E-6 -4.4787494,9.1719096,-4.6931603,4.5562733,-0.3852914,0.4554324 C01 [X(B1F3H12O6)] -1.2946068 -1.3679163 0.2729339 0.000004207 0.000007624 0.000003934 0.000003109 0.000000885 0.000000978 -0.000000158 -0.000000186 0.000001283 0.000000782 0.000004894 -0.000004409 0.000004074 -0.000009144 0.000001928 -0.000005279 -0.000011922 0.000009317 -0.000010701 0.000001565 -0.000010026 0.000002443 0.000001226 0.000002295 -0.000000319 -0.000003218 0.000000490 0.000000836 0.000003381 0.000003236 0.000005717 -0.000009156 0.000007796 -0.000002638 0.000007922 0.000006805 0.000006976 0.000003627 -0.000001821 0.000000616 0.000000092 -0.000002030 0.000000431 0.000002695 -0.000017894 0.000004055 0.000004066 0.000000699 -0.000001218 0.000004893 -0.000004283 0.000001622 -0.000005340 0.000001954 -0.000004794 0.000000897 0.000005135 0.000001042 -0.000002414 -0.000005638 -0.000010064 -0.000000330 0.000007864 -0.000000739 -0.000002059 -0.000007611 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2811,.4684,.1689;.1536,1.0591,.8069;1.9833,1.4074,-.5377;2.0336,-.2206,1.1274;.7676,-.5784,-.8179;.3867,-1.3672,-.3609;.0265,-.2103,-1.482;-.3488,3.3551,-1.4691;-3.4995,-1.9902,-1.0582;-.5104,-.4737,2.9784;-1.0811,.2653,-2.2539;-1.8525,-.2318,-1.9144;-.5608,-2.5005,.5695;-.2804,-3.4211,.6007;-1.2006,1.2069,-1.9959;-.4179,-2.123,1.4802;-2.7401,-1.4321,-.8714;-2.1315,-1.9472,-.3118;-1.0062,2.7466,-1.1162;-.6208,2.4063,-.2924;.0646,-1.2308,2.8185;.8944,-.8364,2.4982; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-BF3 CONF9 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2811,.4684,.1689;.1536,1.0591,.8069;1.9833,1.4074,-.5377;2.0336,-.2206,1.1274;.7676,-.5784,-.8179;.3867,-1.3672,-.3609;.0265,-.2103,-1.482;-.3488,3.3551,-1.4691;-3.4995,-1.9902,-1.0582;-.5104,-.4737,2.9784;-1.0811,.2653,-2.2539;-1.8525,-.2318,-1.9144;-.5608,-2.5005,.5695;-.2804,-3.4211,.6007;-1.2006,1.2069,-1.9959;-.4179,-2.123,1.4802;-2.7401,-1.4321,-.8714;-2.1315,-1.9472,-.3118;-1.0062,2.7466,-1.1162;-.6208,2.4063,-.2924;.0646,-1.2308,2.8185;.8944,-.8364,2.4982; Optimization 6Agua-BF3 CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4238 1.3691 1.3999 1.5274 0.9881 1.061 1.7457 1.4314 0.9628 0.9608 0.964 0.9784 0.9836 1.8211 0.9629 0.9961 1.7839 1.6793 0.9741 0.971 0.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.6667 108.8503 107.9132 114.5331 107.9985 106.6071 112.2072 113.6737 107.2883 104.7223 105.7011 107.4363 156.614 118.6765 99.406 106.9133 160.453 131.0588 107.3572 111.8981 116.0487 105.1552 99.1575 112.2092 104.1788 101.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 4 8 1 4 8 1 -1 -1 -1 -2 -2 -2 179.5835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3961 166.3498 166.0731 187.2791 182.0254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -70.2619 51.7075 170.0672 -67.9634 46.5296 168.499 -109.8727 2.3073 12.4104 124.5904 -117.1201 -1.2123 122.0875 -122.0046 -0.6924 -112.7667 -8.5794 102.8275 -145.9281 -4.9823 -140.9458 83.6443 -24.609 -155.0454 96.7013 92.3335 -19.6009 111.9344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00040 0.00051 0.00067 0.00107 0.00216 0.00296 0.00704 0.00893 0.00911 0.01108 0.01146 0.01270 0.01400 0.01695 0.01761 0.01895 0.02102 0.02298 0.02538 0.02864 0.02996 0.03200 0.03327 0.03881 0.04080 0.05141 0.05366 0.06273 0.06411 0.06926 0.07739 0.08250 0.08986 0.09629 0.11865 0.12302 0.13672 0.15048 0.18291 0.19106 0.20421 0.27254 0.28599 0.31591 0.34608 0.41231 0.42249 0.44581 0.46190 0.47350 0.48576 0.49184 0.49887 0.53413 0.53737 0.53750 0.54489 0.75543 0.91770 1.33547 Angle between quadratic step and forces= 81.15 degrees. 1 2 3 0.00054932 0.00000194 0.00000000 0.00000125 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.69064 2.58713 2.64536 2.88640 1.86715 2.00501 3.29896 2.70497 1.81951 1.81561 1.82171 1.84891 1.85868 3.44138 1.81967 1.88243 3.37117 3.17340 1.84082 1.83496 1.83857 1.93150 1.89980 1.88344 1.99898 1.88493 1.86064 1.95838 1.98398 1.87253 1.82775 1.84483 1.87512 2.73343 2.07129 1.73496 1.86599 2.80043 2.28741 1.87374 1.95299 2.02543 1.83531 1.73063 1.95842 1.81826 1.77019 3.13432 3.14851 2.90335 2.89852 3.26864 3.17694 -1.22630 0.90247 2.96823 -1.18618 0.81210 2.94086 -1.91764 0.04027 0.21660 2.17451 -2.04413 -0.02116 2.13083 -2.12938 -0.01209 -1.96815 -0.14974 1.79468 -2.54693 -0.08696 -2.45997 1.45987 -0.42951 -2.70605 1.68776 1.61152 -0.34210 1.95362 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00006 -0.00001 -0.00081 0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00013 0.00000 0.00001 0.00051 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00000 -0.00000 0.00004 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00031 -0.00002 -0.00008 -0.00019 0.00017 0.00003 -0.00049 -0.00042 -0.00006 -0.00002 0.00069 0.00000 -0.00025 0.00069 0.00011 -0.00034 0.00006 -0.00004 -0.00000 0.00030 -0.00002 0.00016 -0.00019 -0.00010 -0.00024 -0.00015 -0.00025 -0.00016 0.00045 0.00053 0.00053 0.00061 0.00021 0.00029 0.00008 0.00016 -0.00232 -0.00265 -0.00375 -0.00368 0.00290 0.00203 0.00087 0.00060 0.00045 0.00045 0.00030 0.00410 0.00399 0.00011 -0.00001 -0.00003 0.00002 0.00003 0.00006 -0.00001 -0.00081 0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00013 0.00000 0.00001 0.00051 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00000 -0.00000 0.00004 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00031 -0.00002 -0.00008 -0.00019 0.00017 0.00003 -0.00049 -0.00042 -0.00006 -0.00002 0.00069 0.00000 -0.00025 0.00069 0.00011 -0.00034 0.00006 -0.00004 -0.00000 0.00030 -0.00002 0.00016 -0.00019 -0.00010 -0.00024 -0.00015 -0.00025 -0.00016 0.00045 0.00053 0.00053 0.00061 0.00021 0.00029 0.00008 0.00016 -0.00232 -0.00265 -0.00375 -0.00368 0.00290 0.00203 0.00087 0.00060 0.00045 0.00045 0.00030 0.00410 0.00399 0.00011 2.69063 2.58710 2.64538 2.88644 1.86722 2.00500 3.29815 2.70501 1.81951 1.81562 1.82170 1.84891 1.85865 3.44150 1.81967 1.88244 3.37168 3.17333 1.84082 1.83497 1.83859 1.93153 1.89976 1.88344 1.99898 1.88497 1.86062 1.95841 1.98397 1.87259 1.82770 1.84515 1.87510 2.73335 2.07111 1.73513 1.86602 2.79994 2.28699 1.87368 1.95297 2.02613 1.83531 1.73037 1.95910 1.81837 1.76985 3.13438 3.14846 2.90335 2.89882 3.26862 3.17710 -1.22649 0.90236 2.96799 -1.18634 0.81185 2.94071 -1.91719 0.04080 0.21713 2.17512 -2.04392 -0.02086 2.13091 -2.12922 -0.01441 -1.97080 -0.15349 1.79100 -2.54403 -0.08493 -2.45910 1.46047 -0.42906 -2.70561 1.68805 1.61562 -0.33811 1.95373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.002223 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.769144e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 687.6651456518 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0225859353 0.000000 1.423823 0.000000 1.369050 2.297281 0.000000 1.399865 2.296706 2.329258 0.000000 1.527418 2.387068 2.345119 2.348370 0.000000 2.109517 2.702803 3.206092 2.498447 0.988054 0.000000 2.181782 2.620460 2.708830 3.292055 1.061007 1.650780 0.000000 3.697725 3.271769 3.178075 5.020311 4.140392 4.906114 3.585208 0.000000 5.514051 5.110954 6.471204 6.206803 4.501081 3.997157 3.972516 6.218407 0.000000 3.462620 2.739608 4.703200 3.156275 4.006929 3.571246 4.500306 5.870779 5.246769 0.000000 3.389896 3.394574 3.693323 4.622873 2.488323 2.898805 1.431409 3.271013 3.516470 5.314918 0.000000 3.827465 3.618830 4.392652 4.935001 2.861330 2.952353 1.928218 3.914761 2.556947 5.079244 0.978400 0.000000 3.516663 3.638265 4.792687 3.498612 2.717339 1.745733 3.130229 6.203928 3.397913 3.148480 3.986402 3.603434 0.000000 4.213409 4.505895 5.452987 3.984446 3.345443 2.363922 3.839406 7.085647 3.893862 3.793879 4.730666 4.355299 0.962928 0.000000 3.374991 3.116319 3.507669 4.717283 2.906636 3.437844 1.943796 2.370255 4.047961 5.295694 0.983569 1.581576 4.553558 5.385848 0.000000 3.364712 3.302347 4.722481 3.123131 3.012071 2.146692 3.553960 6.221977 3.994648 2.230053 4.481855 4.142174 0.996140 1.574053 4.876878 0.000000 4.567735 4.170858 5.521329 5.315253 3.610548 3.168920 3.085453 5.384503 0.960779 4.550947 2.746716 1.821097 2.822619 3.489090 3.255578 3.376399 0.000000 4.208522 3.938339 5.313753 4.732955 3.245712 2.584601 3.007182 5.712403 1.558980 3.952771 3.125658 2.364007 1.884131 2.536106 3.694694 2.485666 0.974118 0.000000 3.474660 2.809060 3.326453 4.803949 3.780263 4.408395 3.153361 0.962844 5.353232 5.232694 2.730732 3.197497 5.529099 6.443185 1.783947 5.549740 4.530709 4.893284 0.000000 2.754151 1.903438 2.799869 3.995246 3.333412 3.906293 2.946328 1.535837 5.310641 4.359433 2.939938 3.332766 4.982225 5.905265 2.162571 4.868024 4.422657 4.608162 0.971018 0.000000 3.374482 3.049238 4.680358 2.785200 3.760724 3.198595 4.420114 6.291666 5.320603 0.964007 5.411118 5.203218 2.657330 3.136161 5.542716 1.679290 4.639272 3.890398 5.696266 4.834861 0.000000 2.697694 2.646160 3.929053 1.885814 3.328516 2.951957 4.121585 5.903735 5.769380 1.528196 5.262971 5.232750 2.933709 3.414906 5.362938 2.100921 4.991890 4.276219 5.432631 4.538538 0.972930 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2193,-1.3522,-.3582;.3353,-.9186,.9931;1.3545,-2.0068,-.7547;-.9585,-2.0963,-.4949;.0575,-.1134,-1.2368;-.8212,.3209,-1.112;.8007,.6258,-1.0722;3.575,-.4673,.9184;-.6566,4.0496,.3187;-2.1847,-.6662,2.0376;1.7147,1.6687,-.7175;1.157,2.3582,-.3043;-2.2346,1.1612,-.5258;-2.9825,1.2783,-1.1209;2.2881,1.2919,-.0128;-2.5235,.5208,.1804;-.3825,3.1292,.289;-1.1667,2.5998,.0574;2.9163,.1666,1.2207;2.1131,-.3565,1.376;-2.7013,-.7769,1.2313;-2.2383,-1.4822,.7466; 0.8463190 0.8114658 0.5301902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549514879503 -783.549514880 1 7.811790420840e+02 -3.234529281613e+03 9.821581649330e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 9.81D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.40D+00 2.61D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.25D-02 2.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.31D-04 1.46D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.70D-07 3.80D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.62D-10 1.32D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.09D-13 3.59D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.84D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.941 -0.508 68.175 0.719 -0.980 58.556 81.728 -0.837 78.716 1.081 0.321 72.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3515.300S Fri Sep 30 01:50:14 2022 -24.65685 -24.65572 -24.64400 -19.17977 -19.17356 -19.15766 -19.15062 -19.14180 -19.14031 -6.87427 -1.21207 -1.17009 -1.16444 -1.08121 -1.06297 -1.04416 -1.04151 -1.03464 -1.02194 -0.60124 -0.59616 -0.58329 -0.57056 -0.56471 -0.55916 -0.55125 -0.53581 -0.51217 -0.50414 -0.46668 -0.45021 -0.44004 -0.42930 -0.42603 -0.41428 -0.40770 -0.40434 -0.39169 -0.38816 -0.37933 -0.37746 -0.37012 -0.35148 -0.34660 -0.34251 -0.33196 -0.02499 0.00681 0.01392 0.02882 0.04656 0.05964 0.08051 0.08667 0.09664 0.10274 0.10922 0.12972 0.13315 0.13688 0.14767 0.15117 0.15606 0.16097 0.17153 0.17391 0.18242 0.19357 0.19474 0.20145 0.20728 0.21590 0.22835 0.23036 0.23464 0.24299 0.24726 0.25700 0.26084 0.26731 0.27502 0.28015 0.28171 0.28796 0.29259 0.30103 0.31585 0.32690 0.33764 0.34279 0.35967 0.36635 0.36892 0.37575 0.38537 0.40295 0.42857 0.44396 0.45323 0.46858 0.47722 0.49312 0.49873 0.50754 0.52619 0.53744 0.54158 0.54495 0.56383 0.57035 0.58441 0.59122 0.59407 0.59889 0.63957 0.65864 0.66515 0.76545 0.90480 0.91635 0.92864 0.93707 0.95660 0.96627 0.97438 0.98355 0.98910 0.99416 1.02075 1.03277 1.03776 1.04207 1.05599 1.06419 1.07155 1.08793 1.12931 1.14758 1.21340 1.22379 1.23472 1.23940 1.25364 1.27127 1.28484 1.29724 1.32089 1.32985 1.33764 1.35483 1.37049 1.38632 1.39504 1.40098 1.41496 1.42445 1.43458 1.44421 1.44894 1.46148 1.46829 1.48935 1.49578 1.52043 1.55340 1.56297 1.59545 1.60360 1.62165 1.62970 1.66480 1.67799 1.68669 1.70855 1.72173 1.74974 1.75608 1.80169 1.84341 1.93725 1.98145 1.99116 2.00248 2.00863 2.01997 2.04206 2.11572 2.17203 2.19501 2.21465 2.23354 2.25855 2.27395 2.30246 2.35318 2.37738 2.39861 2.41363 2.44048 2.52938 2.54247 2.58722 2.63524 2.65556 2.66927 2.72064 2.73288 2.76435 2.82084 2.86391 3.04017 3.07317 3.08135 3.09513 3.10499 3.12471 3.13874 3.15388 3.17090 3.18868 3.23413 3.25920 3.28175 3.29937 3.30557 3.31338 3.32637 3.42276 3.60822 3.63780 3.69154 3.70303 3.72075 3.73898 3.77248 3.79475 3.81323 3.81612 3.83466 3.84571 3.85582 3.87181 3.87678 3.88373 3.89518 3.90249 3.92162 3.95470 3.98021 4.07891 4.24461 4.26666 4.37990 4.63304 4.65249 4.93477 4.97534 4.99075 5.00050 5.00267 5.10523 5.31919 5.35907 5.36313 5.37853 5.42918 5.48887 5.58346 5.61454 5.62137 5.64516 5.65479 5.76781 6.31575 6.32809 6.35402 6.38596 6.44044 6.45311 6.52350 6.60098 6.63723 14.54501 49.85620 49.86170 49.87028 49.88019 49.90066 49.95529 66.82157 66.83252 66.85750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.788638 -0.391152 -0.294375 -0.363748 -0.743917 0.439568 0.511681 0.264150 0.302504 0.258552 -0.692392 0.375968 -0.778617 0.306364 0.399523 0.446352 -0.660078 0.363964 -0.563740 0.281934 -0.539469 0.288291 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.788638 -0.391152 -0.294375 -0.363748 0.207332 0.083098 -0.025902 0.006391 -0.017656 0.007374 0.00000 -1.16247527e+00 1.48859847e+00 2.33281449e-01 7.09406067e+01 -5.08041043e-01 6.81751377e+01 7.18747993e-01 -9.79605005e-01 5.85563824e+01 -5.1165 -1.8393 -0.0005 -0.0005 -0.0003 4.5843 29.0735 39.2516 46.9420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0617 39.2335 46.9342 56.1458 79.1258 97.4496 104.6000 147.6355 156.9274 172.7222 175.4644 207.8148 214.0447 239.7565 243.8176 254.9732 283.4243 298.3809 344.9167 363.4617 370.0538 391.3494 408.4500 466.1674 492.0528 500.6351 513.3735 544.0797 596.3469 626.8802 643.6888 691.2515 732.4175 783.7407 891.3756 904.4133 922.3548 1003.5631 1033.2356 1110.6712 1233.0027 1359.4999 1636.7484 1641.8999 1655.8331 1666.8412 1673.8714 1806.7567 2176.1072 3207.7247 3383.1616 3462.6301 3570.4716 3640.0654 3685.8566 3712.1319 3859.0727 3866.5534 3876.0883 3899.0891 5.4679 4.6196 6.8377 4.9639 7.2271 6.8171 5.0576 3.5560 1.3769 4.5299 5.6708 5.8731 5.3103 1.3767 1.3678 3.0459 7.6420 5.4379 1.6693 1.1480 1.8342 1.8626 2.3305 1.2545 5.6977 3.6378 9.1085 1.1006 1.1643 1.1021 1.0779 1.0910 10.9605 1.0476 1.1953 4.6230 1.0891 1.1042 5.9958 2.2318 1.5275 1.2403 1.0785 1.0812 1.0817 1.0688 1.0683 1.0603 1.1050 1.0676 1.0665 1.0606 1.0704 1.0591 1.0566 1.0550 1.0704 1.0661 1.0727 1.0711 0.0027 0.0042 0.0089 0.0092 0.0267 0.0381 0.0326 0.0457 0.0200 0.0796 0.1029 0.1494 0.1433 0.0466 0.0479 0.1167 0.3617 0.2852 0.1170 0.0894 0.1480 0.1681 0.2291 0.1606 0.8128 0.5372 1.4144 0.1920 0.2440 0.2552 0.2631 0.3072 3.4641 0.3791 0.5596 2.2280 0.5459 0.6552 3.7713 1.6221 1.3683 1.3506 1.7022 1.7173 1.7475 1.7496 1.7636 2.0393 3.0831 6.4723 7.1919 7.4924 8.0399 8.2683 8.4574 8.5652 9.3917 9.3909 9.4952 9.5940 3.5392 9.7034 0.1420 4.5729 4.7654 3.5990 6.9855 22.2194 91.5428 0.1221 13.5370 30.2729 20.2024 60.7932 112.8253 5.5964 19.5853 18.6250 6.3687 66.5914 39.0411 146.1206 28.3100 104.4814 14.3810 16.4983 49.8808 46.6448 193.9534 368.6725 150.9157 36.2775 4.4019 68.9481 195.2012 289.9315 27.5829 161.9771 361.6383 225.8006 380.8302 70.3092 100.2833 56.1870 75.9872 25.3693 28.9342 141.5552 2381.8891 987.0970 819.3156 570.7751 776.7929 409.0173 301.9427 269.3755 98.7634 72.7605 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16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2811,.4684,.1689;.1536,1.0591,.8069;1.9833,1.4074,-.5377;2.0336,-.2206,1.1274;.7676,-.5784,-.8179;.3867,-1.3672,-.3609;.0265,-.2103,-1.482;-.3488,3.3551,-1.4691;-3.4995,-1.9902,-1.0582;-.5104,-.4737,2.9784;-1.0811,.2653,-2.2539;-1.8525,-.2318,-1.9144;-.5608,-2.5005,.5695;-.2804,-3.4211,.6007;-1.2006,1.2069,-1.9959;-.4179,-2.123,1.4802;-2.7401,-1.4321,-.8714;-2.1315,-1.9472,-.3118;-1.0062,2.7466,-1.1162;-.6208,2.4063,-.2924;.0646,-1.2308,2.8185;.8944,-.8364,2.4982; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 687.6651456518 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0225859353 0.000000 1.423823 0.000000 1.369050 2.297281 0.000000 1.399865 2.296706 2.329258 0.000000 1.527418 2.387068 2.345119 2.348370 0.000000 2.109517 2.702803 3.206092 2.498447 0.988054 0.000000 2.181782 2.620460 2.708830 3.292055 1.061007 1.650780 0.000000 3.697725 3.271769 3.178075 5.020311 4.140392 4.906114 3.585208 0.000000 5.514051 5.110954 6.471204 6.206803 4.501081 3.997157 3.972516 6.218407 0.000000 3.462620 2.739608 4.703200 3.156275 4.006929 3.571246 4.500306 5.870779 5.246769 0.000000 3.389896 3.394574 3.693323 4.622873 2.488323 2.898805 1.431409 3.271013 3.516470 5.314918 0.000000 3.827465 3.618830 4.392652 4.935001 2.861330 2.952353 1.928218 3.914761 2.556947 5.079244 0.978400 0.000000 3.516663 3.638265 4.792687 3.498612 2.717339 1.745733 3.130229 6.203928 3.397913 3.148480 3.986402 3.603434 0.000000 4.213409 4.505895 5.452987 3.984446 3.345443 2.363922 3.839406 7.085647 3.893862 3.793879 4.730666 4.355299 0.962928 0.000000 3.374991 3.116319 3.507669 4.717283 2.906636 3.437844 1.943796 2.370255 4.047961 5.295694 0.983569 1.581576 4.553558 5.385848 0.000000 3.364712 3.302347 4.722481 3.123131 3.012071 2.146692 3.553960 6.221977 3.994648 2.230053 4.481855 4.142174 0.996140 1.574053 4.876878 0.000000 4.567735 4.170858 5.521329 5.315253 3.610548 3.168920 3.085453 5.384503 0.960779 4.550947 2.746716 1.821097 2.822619 3.489090 3.255578 3.376399 0.000000 4.208522 3.938339 5.313753 4.732955 3.245712 2.584601 3.007182 5.712403 1.558980 3.952771 3.125658 2.364007 1.884131 2.536106 3.694694 2.485666 0.974118 0.000000 3.474660 2.809060 3.326453 4.803949 3.780263 4.408395 3.153361 0.962844 5.353232 5.232694 2.730732 3.197497 5.529099 6.443185 1.783947 5.549740 4.530709 4.893284 0.000000 2.754151 1.903438 2.799869 3.995246 3.333412 3.906293 2.946328 1.535837 5.310641 4.359433 2.939938 3.332766 4.982225 5.905265 2.162571 4.868024 4.422657 4.608162 0.971018 0.000000 3.374482 3.049238 4.680358 2.785200 3.760724 3.198595 4.420114 6.291666 5.320603 0.964007 5.411118 5.203218 2.657330 3.136161 5.542716 1.679290 4.639272 3.890398 5.696266 4.834861 0.000000 2.697694 2.646160 3.929053 1.885814 3.328516 2.951957 4.121585 5.903735 5.769380 1.528196 5.262971 5.232750 2.933709 3.414906 5.362938 2.100921 4.991890 4.276219 5.432631 4.538538 0.972930 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2193,-1.3522,-.3582;.3353,-.9186,.9931;1.3545,-2.0068,-.7547;-.9585,-2.0963,-.4949;.0575,-.1134,-1.2368;-.8212,.3209,-1.112;.8007,.6258,-1.0722;3.575,-.4673,.9184;-.6566,4.0496,.3187;-2.1847,-.6662,2.0376;1.7147,1.6687,-.7175;1.157,2.3582,-.3043;-2.2346,1.1612,-.5258;-2.9825,1.2783,-1.1209;2.2881,1.2919,-.0128;-2.5235,.5208,.1804;-.3825,3.1292,.289;-1.1667,2.5998,.0574;2.9163,.1666,1.2207;2.1131,-.3565,1.376;-2.7013,-.7769,1.2313;-2.2383,-1.4822,.7466; 0.8463190 0.8114658 0.5301902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549514879508 -783.549514880 1 7.811790463242e+02 -3.234529283065e+03 9.821581621452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53.300S Fri Sep 30 01:50:21 2022 -24.65685 -24.65572 -24.64400 -19.17977 -19.17356 -19.15766 -19.15062 -19.14180 -19.14031 -6.87427 -1.21207 -1.17009 -1.16444 -1.08121 -1.06297 -1.04416 -1.04151 -1.03464 -1.02194 -0.60124 -0.59616 -0.58329 -0.57056 -0.56471 -0.55916 -0.55125 -0.53581 -0.51217 -0.50414 -0.46668 -0.45021 -0.44004 -0.42930 -0.42603 -0.41428 -0.40770 -0.40434 -0.39169 -0.38816 -0.37933 -0.37746 -0.37012 -0.35148 -0.34660 -0.34251 -0.33196 -0.02499 0.00681 0.01392 0.02882 0.04656 0.05964 0.08051 0.08667 0.09664 0.10274 0.10922 0.12972 0.13315 0.13688 0.14767 0.15117 0.15606 0.16097 0.17153 0.17391 0.18242 0.19357 0.19474 0.20145 0.20728 0.21590 0.22835 0.23036 0.23464 0.24299 0.24726 0.25700 0.26084 0.26731 0.27502 0.28015 0.28171 0.28796 0.29259 0.30103 0.31585 0.32690 0.33764 0.34279 0.35967 0.36635 0.36892 0.37575 0.38537 0.40295 0.42857 0.44396 0.45323 0.46858 0.47722 0.49312 0.49873 0.50754 0.52619 0.53744 0.54158 0.54495 0.56383 0.57035 0.58441 0.59122 0.59407 0.59889 0.63957 0.65864 0.66515 0.76545 0.90480 0.91635 0.92864 0.93707 0.95660 0.96627 0.97438 0.98355 0.98910 0.99416 1.02075 1.03277 1.03776 1.04207 1.05599 1.06419 1.07155 1.08793 1.12931 1.14758 1.21340 1.22379 1.23472 1.23940 1.25364 1.27127 1.28484 1.29724 1.32089 1.32985 1.33764 1.35483 1.37049 1.38632 1.39504 1.40098 1.41496 1.42445 1.43458 1.44421 1.44894 1.46148 1.46829 1.48935 1.49578 1.52043 1.55340 1.56297 1.59545 1.60360 1.62165 1.62970 1.66480 1.67799 1.68669 1.70855 1.72173 1.74974 1.75608 1.80169 1.84341 1.93725 1.98145 1.99116 2.00248 2.00863 2.01997 2.04206 2.11572 2.17203 2.19501 2.21465 2.23354 2.25855 2.27395 2.30246 2.35318 2.37738 2.39861 2.41363 2.44048 2.52938 2.54247 2.58722 2.63524 2.65556 2.66927 2.72064 2.73288 2.76435 2.82084 2.86391 3.04017 3.07317 3.08135 3.09513 3.10499 3.12471 3.13874 3.15388 3.17090 3.18868 3.23413 3.25920 3.28175 3.29937 3.30557 3.31338 3.32637 3.42276 3.60822 3.63780 3.69154 3.70303 3.72075 3.73898 3.77248 3.79475 3.81323 3.81612 3.83466 3.84571 3.85582 3.87181 3.87678 3.88373 3.89518 3.90249 3.92162 3.95470 3.98021 4.07891 4.24461 4.26666 4.37990 4.63304 4.65249 4.93477 4.97534 4.99075 5.00050 5.00267 5.10523 5.31919 5.35907 5.36313 5.37853 5.42918 5.48887 5.58346 5.61454 5.62137 5.64516 5.65479 5.76781 6.31575 6.32809 6.35402 6.38596 6.44044 6.45311 6.52350 6.60098 6.63723 14.54501 49.85620 49.86170 49.87028 49.88019 49.90066 49.95529 66.82157 66.83252 66.85750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.788638 -0.391152 -0.294375 -0.363748 -0.743917 0.439568 0.511681 0.264150 0.302504 0.258552 -0.692392 0.375968 -0.778617 0.306364 0.399523 0.446351 -0.660078 0.363964 -0.563740 0.281934 -0.539469 0.288291 -0.00000 -2.9547 3.7836 0.5929 4.8371 -54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590 3.7410 0.5407 -4.2817 -9.7490 4.2851 -4.7590 11.1247 60.2928 7.4408 -20.9957 2.2537 -14.8207 -19.9076 -6.0273 9.8475 1.2757 -1014.7264 -775.0188 -320.0420 -118.7577 77.3226 -61.0661 2.5583 -18.1472 -11.3155 -344.7331 -253.6629 -237.4492 -22.8153 15.4491 -20.1429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495149 RMSD=1.859e-09 Dipole=-1.294607,-1.3679162,0.2729341 Quadrupole=-4.4787496,9.1719097,-4.6931601,4.5562735,-0.3852914,0.4554331 PG=C01 [X(B1F3H12O6)] 0 1.281081265 0.4683597908 0.1689223232 0 0.1535594327 1.0590696422 0.8069095899 0 1.9833342151 1.4073785858 -0.5377483946 0 2.0336320689 -0.2205702314 1.1273922394 0 0.7676087686 -0.5783526717 -0.8178629582 0 0.3867085002 -1.367245415 -0.3609006175 0 0.0265383298 -0.2103465992 -1.4820327786 0 -0.3488367682 3.3551324169 -1.4690882905 0 -3.4995483244 -1.9902156735 -1.0581680402 0 -0.5103589497 -0.4737225912 2.9783631263 0 -1.0811484767 0.2652564871 -2.2538894154 0 -1.8524604128 -0.2318139943 -1.9143827274 0 -0.5608059259 -2.5004644967 0.5694837109 0 -0.2804059319 -3.4211342318 0.6006743709 0 -1.2005665015 1.2068545623 -1.9959361368 0 -0.4179470911 -2.1229978512 1.4802010203 0 -2.7401488888 -1.43206737 -0.8714076406 0 -2.1315156925 -1.9471602672 -0.3118084085 0 -1.006206281 2.7465527049 -1.1161510807 0 -0.620757364 2.4062736755 -0.2924308023 0 0.0646386674 -1.2307793947 2.8185108717 0 0.8943822773 -0.8364087231 2.4982126482 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2811,.4684,.1689;.1536,1.0591,.8069;1.9833,1.4074,-.5377;2.0336,-.2206,1.1274;.7676,-.5784,-.8179;.3867,-1.3672,-.3609;.0265,-.2103,-1.482;-.3488,3.3551,-1.4691;-3.4995,-1.9902,-1.0582;-.5104,-.4737,2.9784;-1.0811,.2653,-2.2539;-1.8525,-.2318,-1.9144;-.5608,-2.5005,.5695;-.2804,-3.4211,.6007;-1.2006,1.2069,-1.9959;-.4179,-2.123,1.4802;-2.7401,-1.4321,-.8714;-2.1315,-1.9472,-.3118;-1.0062,2.7466,-1.1162;-.6208,2.4063,-.2924;.0646,-1.2308,2.8185;.8944,-.8364,2.4982; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 687.6651456518 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0225859353 0.000000 1.423823 0.000000 1.369050 2.297281 0.000000 1.399865 2.296706 2.329258 0.000000 1.527418 2.387068 2.345119 2.348370 0.000000 2.109517 2.702803 3.206092 2.498447 0.988054 0.000000 2.181782 2.620460 2.708830 3.292055 1.061007 1.650780 0.000000 3.697725 3.271769 3.178075 5.020311 4.140392 4.906114 3.585208 0.000000 5.514051 5.110954 6.471204 6.206803 4.501081 3.997157 3.972516 6.218407 0.000000 3.462620 2.739608 4.703200 3.156275 4.006929 3.571246 4.500306 5.870779 5.246769 0.000000 3.389896 3.394574 3.693323 4.622873 2.488323 2.898805 1.431409 3.271013 3.516470 5.314918 0.000000 3.827465 3.618830 4.392652 4.935001 2.861330 2.952353 1.928218 3.914761 2.556947 5.079244 0.978400 0.000000 3.516663 3.638265 4.792687 3.498612 2.717339 1.745733 3.130229 6.203928 3.397913 3.148480 3.986402 3.603434 0.000000 4.213409 4.505895 5.452987 3.984446 3.345443 2.363922 3.839406 7.085647 3.893862 3.793879 4.730666 4.355299 0.962928 0.000000 3.374991 3.116319 3.507669 4.717283 2.906636 3.437844 1.943796 2.370255 4.047961 5.295694 0.983569 1.581576 4.553558 5.385848 0.000000 3.364712 3.302347 4.722481 3.123131 3.012071 2.146692 3.553960 6.221977 3.994648 2.230053 4.481855 4.142174 0.996140 1.574053 4.876878 0.000000 4.567735 4.170858 5.521329 5.315253 3.610548 3.168920 3.085453 5.384503 0.960779 4.550947 2.746716 1.821097 2.822619 3.489090 3.255578 3.376399 0.000000 4.208522 3.938339 5.313753 4.732955 3.245712 2.584601 3.007182 5.712403 1.558980 3.952771 3.125658 2.364007 1.884131 2.536106 3.694694 2.485666 0.974118 0.000000 3.474660 2.809060 3.326453 4.803949 3.780263 4.408395 3.153361 0.962844 5.353232 5.232694 2.730732 3.197497 5.529099 6.443185 1.783947 5.549740 4.530709 4.893284 0.000000 2.754151 1.903438 2.799869 3.995246 3.333412 3.906293 2.946328 1.535837 5.310641 4.359433 2.939938 3.332766 4.982225 5.905265 2.162571 4.868024 4.422657 4.608162 0.971018 0.000000 3.374482 3.049238 4.680358 2.785200 3.760724 3.198595 4.420114 6.291666 5.320603 0.964007 5.411118 5.203218 2.657330 3.136161 5.542716 1.679290 4.639272 3.890398 5.696266 4.834861 0.000000 2.697694 2.646160 3.929053 1.885814 3.328516 2.951957 4.121585 5.903735 5.769380 1.528196 5.262971 5.232750 2.933709 3.414906 5.362938 2.100921 4.991890 4.276219 5.432631 4.538538 0.972930 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2193,-1.3522,-.3582;.3353,-.9186,.9931;1.3545,-2.0068,-.7547;-.9585,-2.0963,-.4949;.0575,-.1134,-1.2368;-.8212,.3209,-1.112;.8007,.6258,-1.0722;3.575,-.4673,.9184;-.6566,4.0496,.3187;-2.1847,-.6662,2.0376;1.7147,1.6687,-.7175;1.157,2.3582,-.3043;-2.2346,1.1612,-.5258;-2.9825,1.2783,-1.1209;2.2881,1.2919,-.0128;-2.5235,.5208,.1804;-.3825,3.1292,.289;-1.1667,2.5998,.0574;2.9163,.1666,1.2207;2.1131,-.3565,1.376;-2.7013,-.7769,1.2313;-2.2383,-1.4822,.7466; 0.8463190 0.8114658 0.5301902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.06D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549514879508 -783.549514880 1 7.811790463242e+02 -3.234529283065e+03 9.821581621452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6616 161.82 0.0086 0.000 44 47 -0.16415 46 47 0.65202 46 48 -0.18066 -783.267954818 2 Singlet-A 7.7792 159.38 0.0259 0.000 44 47 0.51407 44 49 0.13904 45 47 -0.41345 46 47 0.14349 3 Singlet-A 7.9263 156.42 0.0669 0.000 43 47 0.35370 44 47 0.33726 45 47 0.43920 45 48 -0.11490 46 48 -0.18335 4 Singlet-A 7.9433 156.09 0.0647 0.000 43 47 0.58027 43 49 -0.11864 44 47 -0.17015 45 47 -0.27012 46 48 0.15091 5 Singlet-A 8.2427 150.42 0.0181 0.000 44 47 0.13878 45 47 0.21046 45 48 0.12796 46 47 0.22415 46 48 0.57698 6 Singlet-A 8.3320 148.80 0.0523 0.000 41 47 0.20559 42 47 0.64372 42 48 0.10562 7 Singlet-A 8.6792 142.85 0.0159 0.000 41 47 -0.21193 44 48 0.16066 45 48 0.56843 46 48 -0.18659 46 49 0.15594 8 Singlet-A 8.7360 141.92 0.0034 0.000 41 47 0.19094 44 47 -0.15803 44 49 0.37959 44 50 -0.23722 44 51 -0.10026 45 48 0.17688 45 49 -0.17456 46 49 -0.33997 9 Singlet-A 8.7668 141.42 0.0204 0.000 40 47 0.14448 41 47 0.47110 42 47 -0.16570 44 47 0.11225 44 49 -0.23665 44 50 0.12986 45 48 0.19895 45 49 0.20373 45 50 -0.12043 46 49 -0.11423 10 Singlet-A 8.8159 140.64 0.0020 0.000 41 47 0.28040 42 47 -0.12827 44 49 0.15141 45 49 -0.17387 46 49 0.55324 11 Singlet-A 8.9030 139.26 0.0011 0.000 40 47 0.66523 41 47 -0.17788 12 Singlet-A 8.9316 138.82 0.0020 0.000 43 47 0.12744 43 48 0.31801 43 49 0.49983 43 50 0.20307 44 48 0.18464 13 Singlet-A 8.9863 137.97 0.0018 0.000 43 48 -0.11800 43 49 -0.12574 44 48 0.62546 45 48 -0.21372 14 Singlet-A 9.0728 136.65 0.0067 0.000 44 48 0.10477 44 49 0.27963 45 49 0.55853 46 49 0.13927 46 50 0.19360 15 Singlet-A 9.1319 135.77 0.0162 0.000 39 47 0.62481 41 47 -0.11355 43 48 0.20235 43 49 -0.10822 16 Singlet-A 9.1894 134.92 0.0008 0.000 39 47 -0.11057 43 48 0.29033 43 49 -0.18320 44 49 -0.14255 45 49 -0.14684 45 50 -0.11862 46 50 0.53846 17 Singlet-A 9.1955 134.83 0.0023 0.000 38 47 -0.17104 39 47 -0.18839 43 48 0.43618 43 49 -0.29328 46 50 -0.34793 18 Singlet-A 9.2298 134.33 0.0025 0.000 35 47 -0.11741 36 47 -0.11045 38 47 0.63869 39 47 -0.12015 43 48 0.15560 19 Singlet-A 9.4055 131.82 0.0007 0.000 44 49 -0.30275 44 50 -0.28058 45 50 0.53136 20 Singlet-A 9.4542 131.14 0.0356 0.000 35 47 -0.11027 36 47 -0.11254 37 47 0.35518 42 48 0.47648 42 50 0.15109 44 50 0.13848 PT3359.200S Fri Sep 30 01:57:40 2022 -24.65685 -24.65572 -24.64400 -19.17977 -19.17356 -19.15766 -19.15062 -19.14180 -19.14031 -6.87427 -1.21207 -1.17009 -1.16444 -1.08121 -1.06297 -1.04416 -1.04151 -1.03464 -1.02194 -0.60124 -0.59616 -0.58329 -0.57056 -0.56471 -0.55916 -0.55125 -0.53581 -0.51217 -0.50414 -0.46668 -0.45021 -0.44004 -0.42930 -0.42603 -0.41428 -0.40770 -0.40434 -0.39169 -0.38816 -0.37933 -0.37746 -0.37012 -0.35148 -0.34660 -0.34251 -0.33196 -0.02499 0.00681 0.01392 0.02882 0.04656 0.05964 0.08051 0.08667 0.09664 0.10274 0.10922 0.12972 0.13315 0.13688 0.14767 0.15117 0.15606 0.16097 0.17153 0.17391 0.18242 0.19357 0.19474 0.20145 0.20728 0.21590 0.22835 0.23036 0.23464 0.24299 0.24726 0.25700 0.26084 0.26731 0.27502 0.28015 0.28171 0.28796 0.29259 0.30103 0.31585 0.32690 0.33764 0.34279 0.35967 0.36635 0.36892 0.37575 0.38537 0.40295 0.42857 0.44396 0.45323 0.46858 0.47722 0.49312 0.49873 0.50754 0.52619 0.53744 0.54158 0.54495 0.56383 0.57035 0.58441 0.59122 0.59407 0.59889 0.63957 0.65864 0.66515 0.76545 0.90480 0.91635 0.92864 0.93707 0.95660 0.96627 0.97438 0.98355 0.98910 0.99416 1.02075 1.03277 1.03776 1.04207 1.05599 1.06419 1.07155 1.08793 1.12931 1.14758 1.21340 1.22379 1.23472 1.23940 1.25364 1.27127 1.28484 1.29724 1.32089 1.32985 1.33764 1.35483 1.37049 1.38632 1.39504 1.40098 1.41496 1.42445 1.43458 1.44421 1.44894 1.46148 1.46829 1.48935 1.49578 1.52043 1.55340 1.56297 1.59545 1.60360 1.62165 1.62970 1.66480 1.67799 1.68669 1.70855 1.72173 1.74974 1.75608 1.80169 1.84341 1.93725 1.98145 1.99116 2.00248 2.00863 2.01997 2.04206 2.11572 2.17203 2.19501 2.21465 2.23354 2.25855 2.27395 2.30246 2.35318 2.37738 2.39861 2.41363 2.44048 2.52938 2.54247 2.58722 2.63524 2.65556 2.66927 2.72064 2.73288 2.76435 2.82084 2.86391 3.04017 3.07317 3.08135 3.09513 3.10499 3.12471 3.13874 3.15388 3.17090 3.18868 3.23413 3.25920 3.28175 3.29937 3.30557 3.31338 3.32637 3.42276 3.60822 3.63780 3.69154 3.70303 3.72075 3.73898 3.77248 3.79475 3.81323 3.81612 3.83466 3.84571 3.85582 3.87181 3.87678 3.88373 3.89518 3.90249 3.92162 3.95470 3.98021 4.07891 4.24461 4.26666 4.37990 4.63304 4.65249 4.93477 4.97534 4.99075 5.00050 5.00267 5.10523 5.31919 5.35907 5.36313 5.37853 5.42918 5.48887 5.58346 5.61454 5.62137 5.64516 5.65479 5.76781 6.31575 6.32809 6.35402 6.38596 6.44044 6.45311 6.52350 6.60098 6.63723 14.54501 49.85620 49.86170 49.87028 49.88019 49.90066 49.95529 66.82157 66.83252 66.85750 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.788638 -0.391152 -0.294375 -0.363748 -0.743917 0.439568 0.511681 0.264150 0.302504 0.258552 -0.692392 0.375968 -0.778617 0.306364 0.399523 0.446351 -0.660078 0.363964 -0.563740 0.281934 -0.539469 0.288291 -0.00000 -2.9547 3.7836 0.5929 4.8371 -54.5999 -57.8003 -62.6226 -9.7490 4.2851 -4.7590 3.7410 0.5407 -4.2817 -9.7490 4.2851 -4.7590 11.1247 60.2928 7.4408 -20.9957 2.2537 -14.8207 -19.9076 -6.0273 9.8475 1.2757 -1014.7264 -775.0188 -320.0420 -118.7577 77.3226 -61.0661 2.5583 -18.1472 -11.3155 -344.7331 -253.6629 -237.4492 -22.8153 15.4491 -20.1429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495149 RMSD=1.859e-09 PG=C01 [X(B1F3H12O6)] 0 1.281081265 0.4683597908 0.1689223232 0 0.1535594327 1.0590696422 0.8069095899 0 1.9833342151 1.4073785858 -0.5377483946 0 2.0336320689 -0.2205702314 1.1273922394 0 0.7676087686 -0.5783526717 -0.8178629582 0 0.3867085002 -1.367245415 -0.3609006175 0 0.0265383298 -0.2103465992 -1.4820327786 0 -0.3488367682 3.3551324169 -1.4690882905 0 -3.4995483244 -1.9902156735 -1.0581680402 0 -0.5103589497 -0.4737225912 2.9783631263 0 -1.0811484767 0.2652564871 -2.2538894154 0 -1.8524604128 -0.2318139943 -1.9143827274 0 -0.5608059259 -2.5004644967 0.5694837109 0 -0.2804059319 -3.4211342318 0.6006743709 0 -1.2005665015 1.2068545623 -1.9959361368 0 -0.4179470911 -2.1229978512 1.4802010203 0 -2.7401488888 -1.43206737 -0.8714076406 0 -2.1315156925 -1.9471602672 -0.3118084085 0 -1.006206281 2.7465527049 -1.1161510807 0 -0.620757364 2.4062736755 -0.2924308023 0 0.0646386674 -1.2307793947 2.8185108717 0 0.8943822773 -0.8364087231 2.4982126482 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.2811,.4684,.1689;.1536,1.0591,.8069;1.9833,1.4074,-.5377;2.0336,-.2206,1.1274;.7676,-.5784,-.8179;.3867,-1.3672,-.3609;.0265,-.2103,-1.482;-.3488,3.3551,-1.4691;-3.4995,-1.9902,-1.0582;-.5104,-.4737,2.9784;-1.0811,.2653,-2.2539;-1.8525,-.2318,-1.9144;-.5608,-2.5005,.5695;-.2804,-3.4211,.6007;-1.2006,1.2069,-1.9959;-.4179,-2.123,1.4802;-2.7401,-1.4321,-.8714;-2.1315,-1.9472,-.3118;-1.0062,2.7466,-1.1162;-.6208,2.4063,-.2924;.0646,-1.2308,2.8185;.8944,-.8364,2.4982; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 687.6651456518 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0225859353 0.000000 1.423823 0.000000 1.369050 2.297281 0.000000 1.399865 2.296706 2.329258 0.000000 1.527418 2.387068 2.345119 2.348370 0.000000 2.109517 2.702803 3.206092 2.498447 0.988054 0.000000 2.181782 2.620460 2.708830 3.292055 1.061007 1.650780 0.000000 3.697725 3.271769 3.178075 5.020311 4.140392 4.906114 3.585208 0.000000 5.514051 5.110954 6.471204 6.206803 4.501081 3.997157 3.972516 6.218407 0.000000 3.462620 2.739608 4.703200 3.156275 4.006929 3.571246 4.500306 5.870779 5.246769 0.000000 3.389896 3.394574 3.693323 4.622873 2.488323 2.898805 1.431409 3.271013 3.516470 5.314918 0.000000 3.827465 3.618830 4.392652 4.935001 2.861330 2.952353 1.928218 3.914761 2.556947 5.079244 0.978400 0.000000 3.516663 3.638265 4.792687 3.498612 2.717339 1.745733 3.130229 6.203928 3.397913 3.148480 3.986402 3.603434 0.000000 4.213409 4.505895 5.452987 3.984446 3.345443 2.363922 3.839406 7.085647 3.893862 3.793879 4.730666 4.355299 0.962928 0.000000 3.374991 3.116319 3.507669 4.717283 2.906636 3.437844 1.943796 2.370255 4.047961 5.295694 0.983569 1.581576 4.553558 5.385848 0.000000 3.364712 3.302347 4.722481 3.123131 3.012071 2.146692 3.553960 6.221977 3.994648 2.230053 4.481855 4.142174 0.996140 1.574053 4.876878 0.000000 4.567735 4.170858 5.521329 5.315253 3.610548 3.168920 3.085453 5.384503 0.960779 4.550947 2.746716 1.821097 2.822619 3.489090 3.255578 3.376399 0.000000 4.208522 3.938339 5.313753 4.732955 3.245712 2.584601 3.007182 5.712403 1.558980 3.952771 3.125658 2.364007 1.884131 2.536106 3.694694 2.485666 0.974118 0.000000 3.474660 2.809060 3.326453 4.803949 3.780263 4.408395 3.153361 0.962844 5.353232 5.232694 2.730732 3.197497 5.529099 6.443185 1.783947 5.549740 4.530709 4.893284 0.000000 2.754151 1.903438 2.799869 3.995246 3.333412 3.906293 2.946328 1.535837 5.310641 4.359433 2.939938 3.332766 4.982225 5.905265 2.162571 4.868024 4.422657 4.608162 0.971018 0.000000 3.374482 3.049238 4.680358 2.785200 3.760724 3.198595 4.420114 6.291666 5.320603 0.964007 5.411118 5.203218 2.657330 3.136161 5.542716 1.679290 4.639272 3.890398 5.696266 4.834861 0.000000 2.697694 2.646160 3.929053 1.885814 3.328516 2.951957 4.121585 5.903735 5.769380 1.528196 5.262971 5.232750 2.933709 3.414906 5.362938 2.100921 4.991890 4.276219 5.432631 4.538538 0.972930 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2193,-1.3522,-.3582;.3353,-.9186,.9931;1.3545,-2.0068,-.7547;-.9585,-2.0963,-.4949;.0575,-.1134,-1.2368;-.8212,.3209,-1.112;.8007,.6258,-1.0722;3.575,-.4673,.9184;-.6566,4.0496,.3187;-2.1847,-.6662,2.0376;1.7147,1.6687,-.7175;1.157,2.3582,-.3043;-2.2346,1.1612,-.5258;-2.9825,1.2783,-1.1209;2.2881,1.2919,-.0128;-2.5235,.5208,.1804;-.3825,3.1292,.289;-1.1667,2.5998,.0574;2.9163,.1666,1.2207;2.1131,-.3565,1.376;-2.7013,-.7769,1.2313;-2.2383,-1.4822,.7466; 0.8463190 0.8114658 0.5301902 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.06D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554314862721 -783.591473391130 -0.037158528410 -783.591664719642 -0.000191328511 -783.591947849436 -0.000283129794 -783.591964353716 -0.000016504281 -783.591965390971 -0.000001037255 -783.591965458309 -0.000000067338 -783.591965468983 -0.000000010674 -783.591965468985 -0.000000000002 -783.591965469 9 7.810560860484e+02 -3.234732869635e+03 9.824422584015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1316.600S Fri Sep 30 02:00:36 2022 -24.65378 -24.65167 -24.64087 -19.17640 -19.17117 -19.15616 -19.14969 -19.14074 -19.13985 -6.86239 -1.20651 -1.16539 -1.15955 -1.07744 -1.05987 -1.04143 -1.03914 -1.03218 -1.01972 -0.59702 -0.59193 -0.57999 -0.56821 -0.56180 -0.55676 -0.54881 -0.53153 -0.50776 -0.50001 -0.46477 -0.44854 -0.43843 -0.42752 -0.42426 -0.41242 -0.40629 -0.40297 -0.38965 -0.38715 -0.37731 -0.37571 -0.36837 -0.35056 -0.34637 -0.34209 -0.33176 -0.02473 0.00681 0.01334 0.02786 0.04574 0.05844 0.07976 0.08601 0.09530 0.10037 0.10930 0.12859 0.13272 0.13443 0.14602 0.14872 0.15418 0.15923 0.16790 0.16921 0.17805 0.18849 0.19074 0.19779 0.20307 0.21335 0.22233 0.22379 0.22878 0.23683 0.24546 0.24926 0.25370 0.25845 0.26680 0.26852 0.27528 0.28114 0.28646 0.29318 0.30420 0.30769 0.32118 0.33324 0.35087 0.35693 0.35904 0.36431 0.37090 0.39131 0.40632 0.41254 0.41648 0.43059 0.44115 0.45153 0.46677 0.47647 0.48226 0.50418 0.50799 0.51314 0.51675 0.52227 0.53035 0.53411 0.54428 0.55521 0.56197 0.57544 0.58285 0.58899 0.62408 0.62798 0.63838 0.65995 0.66149 0.68043 0.68641 0.69356 0.71073 0.71430 0.74917 0.75376 0.76934 0.78295 0.79309 0.80138 0.81439 0.81763 0.83722 0.83920 0.84262 0.86659 0.87569 0.88631 0.89854 0.90483 0.92107 0.92779 0.93881 0.95597 0.96506 0.97055 0.97612 0.98509 0.99919 1.01210 1.02728 1.03176 1.04498 1.05708 1.06251 1.07039 1.07970 1.08566 1.09729 1.11317 1.11739 1.13150 1.13590 1.15028 1.15534 1.17264 1.17485 1.18360 1.19375 1.21528 1.23721 1.23971 1.24298 1.24795 1.25631 1.27130 1.28321 1.29173 1.30222 1.32149 1.32436 1.33169 1.34359 1.35219 1.35697 1.36949 1.37420 1.39204 1.40159 1.40510 1.42320 1.42709 1.43409 1.44367 1.45541 1.47155 1.48452 1.49488 1.50125 1.51292 1.52322 1.53810 1.54422 1.57566 1.58922 1.59606 1.61368 1.62643 1.63293 1.65287 1.65521 1.66823 1.69861 1.70191 1.73080 1.76005 1.77637 1.77932 1.78109 1.80382 1.82847 1.83257 1.87160 1.90553 1.94397 1.96373 2.02257 2.04350 2.07740 2.08494 2.10254 2.13401 2.17472 2.18162 2.21246 2.21958 2.25595 2.26480 2.31035 2.36074 2.37610 2.50915 2.55743 2.60467 2.64312 2.66733 2.68312 2.70196 2.73718 2.75368 2.76471 2.77432 2.80612 2.81967 2.83815 2.86029 2.88118 2.92873 2.99641 3.01984 3.10635 3.11868 3.14778 3.15252 3.19862 3.21118 3.23503 3.27153 3.28807 3.30793 3.32216 3.33080 3.35395 3.36043 3.37026 3.38020 3.39461 3.40786 3.41631 3.44204 3.45202 3.46266 3.46951 3.47718 3.50043 3.50562 3.52661 3.53859 3.54386 3.58965 3.63955 3.68109 3.70870 3.73202 3.75760 3.80067 3.81625 3.84768 3.96771 4.00278 4.01994 4.03332 4.05190 4.08383 4.13243 4.16746 4.18200 4.19427 4.20247 4.24118 4.25438 4.26925 4.29041 4.32187 4.33415 4.37055 4.39389 4.59036 4.60447 4.60888 4.61765 4.63749 4.65067 4.66348 4.67951 4.69633 4.71360 4.72059 4.73405 4.74688 4.76702 4.77310 4.79010 4.81001 4.82236 4.83210 4.83849 4.88565 4.90353 4.91383 4.93609 4.94012 4.97493 4.99557 5.03267 5.03534 5.04572 5.05489 5.06690 5.09191 5.12159 5.13797 5.16117 5.16881 5.17608 5.19537 5.19879 5.24004 5.24970 5.26039 5.26643 5.28333 5.29699 5.31255 5.32644 5.35174 5.36066 5.37224 5.38099 5.41206 5.41522 5.42545 5.43141 5.44064 5.45790 5.47468 5.47979 5.54172 5.54416 5.56047 5.58263 5.59168 5.60794 5.63195 5.66775 5.67994 5.69942 5.73311 5.74260 5.75917 5.77627 5.78993 5.80504 5.81347 5.85838 5.88271 6.08847 6.41433 6.45550 6.49989 6.52801 6.55930 6.59942 6.64560 6.64954 6.65273 6.66367 6.70085 6.72275 6.74652 6.75779 6.76764 6.78411 6.87202 6.89493 6.90332 6.92426 6.94503 6.95969 6.97023 6.98812 6.99849 7.01553 7.02558 7.04258 7.04513 7.08652 7.12625 7.13056 7.18820 7.25095 7.32745 7.36684 7.44036 7.45072 7.48447 7.63352 8.00583 8.04857 14.32588 14.34719 14.36114 14.36402 14.37373 14.37849 14.38018 14.40481 14.41183 14.43068 14.43473 14.44061 14.44640 14.46054 14.47007 14.48022 14.50381 14.56409 14.63830 14.64877 14.66222 14.66250 14.70278 14.77052 14.96168 15.00480 15.02369 15.06341 15.06501 15.07834 16.02368 19.33242 19.35663 19.35876 19.37359 19.38496 19.39809 19.41660 19.41988 19.44520 19.47491 19.49925 19.53674 19.60239 19.60408 19.62157 49.96781 49.99408 50.00069 50.01416 50.03681 50.10784 67.00081 67.05821 67.08677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.047626 -0.393376 -0.326526 -0.363993 -0.999738 0.428017 0.644631 0.237536 0.246456 0.238532 -0.778313 0.388767 -0.764009 0.257150 0.405383 0.494136 -0.618459 0.374020 -0.579738 0.320470 -0.562226 0.303654 -0.00000 -2.8438 3.7886 0.5686 4.7712 -53.9337 -57.6294 -61.9742 -8.9961 4.0977 -4.4423 3.9120 0.2164 -4.1284 -8.9961 4.0977 -4.4423 10.4383 58.3733 7.0911 -19.7556 2.6100 -13.9443 -19.0409 -5.4896 9.5249 1.4510 -1002.9352 -776.9931 -318.0821 -112.0014 74.3501 -57.0821 4.3162 -17.7718 -10.4260 -344.3356 -250.5012 -235.9303 -22.0480 15.2565 -18.4167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5919655 RMSD=9.661e-09 Dipole=-1.2931368,-1.3396361,0.2383406 Quadrupole=-4.3450464,8.7008489,-4.3558026,4.117003,-0.3200744,0.2149071 PG=C01 [X(B1F3H12O6)] 0 1.281081265 0.4683597908 0.1689223232 0 0.1535594327 1.0590696422 0.8069095899 0 1.9833342151 1.4073785858 -0.5377483946 0 2.0336320689 -0.2205702314 1.1273922394 0 0.7676087686 -0.5783526717 -0.8178629582 0 0.3867085002 -1.367245415 -0.3609006175 0 0.0265383298 -0.2103465992 -1.4820327786 0 -0.3488367682 3.3551324169 -1.4690882905 0 -3.4995483244 -1.9902156735 -1.0581680402 0 -0.5103589497 -0.4737225912 2.9783631263 0 -1.0811484767 0.2652564871 -2.2538894154 0 -1.8524604128 -0.2318139943 -1.9143827274 0 -0.5608059259 -2.5004644967 0.5694837109 0 -0.2804059319 -3.4211342318 0.6006743709 0 -1.2005665015 1.2068545623 -1.9959361368 0 -0.4179470911 -2.1229978512 1.4802010203 0 -2.7401488888 -1.43206737 -0.8714076406 0 -2.1315156925 -1.9471602672 -0.3118084085 0 -1.006206281 2.7465527049 -1.1161510807 0 -0.620757364 2.4062736755 -0.2924308023 0 0.0646386674 -1.2307793947 2.8185108717 0 0.8943822773 -0.8364087231 2.4982126482