Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF59 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:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6686,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212296/Gau-29135.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212296/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF59/ #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 CONF59 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 16 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3759 1.3903 1.4004 1.5164 1.0364 1.0201 1.4647 1.5287 0.967 0.9611 0.9663 0.9868 0.9604 1.7104 0.9594 1.0004 1.6194 0.9822 1.7647 0.9596 0.9593 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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 16 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 16 18 18 12 20 20 18 22 22 112.0208 110.7077 107.9726 109.6327 107.4275 108.9664 116.5788 114.3797 110.5716 103.3114 111.0091 106.1096 164.9372 114.5268 107.8006 106.7808 103.6273 103.698 106.9014 99.438 105.4021 113.0261 103.049 104.717 111.2375 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 A26 A27 A28 A29 A30 A31 A32 A33 5 5 13 17 5 5 13 17 6 7 16 18 6 7 16 18 13 11 17 21 13 11 17 21 10 8 1 1 10 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0289 171.4019 167.4595 180.3542 179.1919 176.6687 176.6179 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 11 11 20 6 6 14 14 9 9 16 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 9 18 9 18 10 22 10 22 -44.3234 -175.4783 -165.319 63.5261 75.9791 -55.1758 -50.2367 62.0299 175.2276 -72.5058 126.5301 7.7753 -101.3442 139.901 13.7061 -103.1535 9.0895 -102.2069 111.2965 44.7714 -63.0089 -76.5511 175.6685 -70.191 39.3134 35.8164 145.3208 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 456 302 671.1391096225 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= 2.43D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00210 0.00269 0.00371 0.00632 0.00814 0.00892 0.00974 0.01870 0.02109 0.02180 0.02416 0.02872 0.03232 0.03918 0.04598 0.04675 0.04907 0.05251 0.05703 0.05837 0.06810 0.07117 0.08253 0.08627 0.09780 0.10517 0.11058 0.11946 0.12368 0.12731 0.13750 0.14610 0.15052 0.15476 0.16377 0.17562 0.22138 0.23591 0.25162 0.26800 0.30269 0.31930 0.41741 0.43396 0.44362 0.46108 0.48363 0.49737 0.51040 0.51742 0.54939 0.55144 0.55406 0.55559 0.55663 0.56028 0.58957 1.68816 4.91816 -6.94297666e-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 A33 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 2.61889 2.64133 2.66797 2.87127 1.93562 1.91327 2.86816 2.97363 1.83789 1.82748 1.83572 1.86346 1.81899 3.28043 1.81736 1.88867 3.12314 1.85060 3.43692 1.81724 1.81669 1.96632 1.94123 1.87574 1.91357 1.87234 1.89154 2.01634 1.98293 1.94263 1.83357 2.02368 1.85979 2.83778 2.09010 1.86424 1.87568 1.77961 1.80891 1.89849 1.77912 1.85945 2.17227 1.78245 1.85753 2.20130 3.06344 3.01474 2.91354 2.79022 3.14076 3.15319 3.11698 3.16442 -0.75740 -3.03342 -2.87611 1.13105 1.34220 -0.93383 -0.71309 1.31236 -3.04261 -1.01715 2.20877 0.07574 -1.80897 2.34117 0.20642 -1.94996 -0.04641 -2.13844 2.09203 0.55244 -1.31589 -1.66697 2.74788 -0.76032 1.27012 1.04222 3.07265 -0.00002 -0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00004 0.00007 -0.00008 -0.00012 -0.00001 -0.00008 -0.00008 0.00031 -0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00017 -0.00001 -0.00007 0.00028 -0.00003 0.00039 -0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00013 0.00017 -0.00014 -0.00008 -0.00003 0.00005 0.00002 0.00027 0.00006 -0.00003 -0.00000 -0.00006 -0.00005 -0.00003 -0.00016 0.00004 0.00006 0.00044 0.00000 -0.00010 -0.00025 -0.00014 -0.00004 0.00005 0.00004 0.00021 0.00015 -0.00022 0.00020 -0.00016 0.00016 -0.00020 -0.00068 -0.00088 -0.00099 -0.00119 0.00022 -0.00011 0.00056 0.00022 0.00236 0.00255 -0.00198 -0.00179 -0.00019 -0.00005 0.00001 -0.00025 -0.00019 0.00033 0.00071 0.00027 0.00064 -0.00006 -0.00001 0.00008 -0.00001 0.00001 0.00005 -0.00002 -0.00020 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00022 -0.00000 -0.00003 0.00016 -0.00001 0.00023 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00000 -0.00007 -0.00008 -0.00017 -0.00004 0.00014 0.00003 0.00004 0.00011 -0.00003 0.00004 -0.00009 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00007 0.00003 -0.00028 0.00002 0.00006 0.00017 -0.00007 -0.00005 0.00006 0.00004 -0.00004 -0.00022 0.00017 -0.00027 0.00012 -0.00024 0.00015 -0.00009 0.00001 0.00022 0.00032 0.00036 0.00028 0.00005 -0.00003 0.00017 0.00001 -0.00026 -0.00019 -0.00007 -0.00008 -0.00007 -0.00026 -0.00026 -0.00019 -0.00026 -0.00030 -0.00037 -0.00002 0.00005 0.00000 -0.00012 -0.00001 -0.00003 -0.00010 0.00011 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00010 0.00044 -0.00004 0.00062 0.00000 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00004 -0.00009 0.00006 -0.00000 -0.00018 0.00006 -0.00000 0.00010 0.00013 0.00024 0.00009 -0.00012 0.00001 -0.00009 -0.00008 -0.00005 -0.00019 0.00011 0.00008 0.00016 0.00003 -0.00004 -0.00008 -0.00021 -0.00008 0.00011 0.00008 0.00017 -0.00007 -0.00004 -0.00007 -0.00004 -0.00008 -0.00005 -0.00077 -0.00088 -0.00077 -0.00087 0.00058 0.00016 0.00061 0.00019 0.00254 0.00256 -0.00225 -0.00198 -0.00027 -0.00013 -0.00006 -0.00051 -0.00045 0.00014 0.00045 -0.00003 0.00027 2.61887 2.64138 2.66797 2.87114 1.93562 1.91323 2.86805 2.97374 1.83787 1.82748 1.83570 1.86345 1.81898 3.28037 1.81734 1.88857 3.12358 1.85056 3.43754 1.81724 1.81667 1.96631 1.94120 1.87575 1.91356 1.87235 1.89157 2.01625 1.98299 1.94263 1.83338 2.02374 1.85979 2.83787 2.09023 1.86448 1.87578 1.77949 1.80892 1.89840 1.77904 1.85939 2.17208 1.78256 1.85761 2.20146 3.06346 3.01470 2.91347 2.79001 3.14067 3.15330 3.11706 3.16459 -0.75747 -3.03346 -2.87618 1.13102 1.34212 -0.93387 -0.71387 1.31149 -3.04338 -1.01802 2.20936 0.07590 -1.80836 2.34137 0.20896 -1.94740 -0.04865 -2.14042 2.09177 0.55231 -1.31596 -1.66748 2.74743 -0.76018 1.27057 1.04218 3.07293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001342 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.471603e-08 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 16 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3859 1.3977 1.4118 1.5194 1.0243 1.0125 1.5178 1.5736 0.9726 0.9671 0.9714 0.9861 0.9626 1.7359 0.9617 0.9994 1.6527 0.9793 1.8187 0.9616 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 16 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 16 18 18 12 20 20 18 22 22 112.6619 111.2245 107.4718 109.6394 107.277 108.3772 115.5277 113.6137 111.3045 105.0557 115.9481 106.5584 162.5927 119.7538 106.8131 107.4687 101.9642 103.6429 108.7753 101.9361 106.5384 124.4617 102.1271 106.4284 126.1253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 5 5 13 17 5 5 13 6 7 16 18 6 7 16 13 11 17 21 13 11 17 10 8 1 1 10 8 1 -1 -1 -1 -1 -2 -2 -2 175.522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7318 166.9338 159.8677 179.952 180.6644 178.5898 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 9 18 9 18 10 22 10 -43.3956 -173.802 -164.7891 64.8045 76.9022 -53.5043 -40.8572 75.1929 -174.3286 -58.2786 126.5534 4.3394 -103.6466 134.1394 11.827 -111.7247 -2.659 -122.5237 119.8647 31.6526 -75.3952 -95.5102 157.442 -43.5629 72.7725 59.7146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210172116 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:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6687,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; 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0.000000 1.385857 0.000000 1.397729 2.316660 0.000000 1.411829 2.308793 2.296388 0.000000 1.519410 2.343845 2.350257 2.377914 0.000000 2.167752 2.544766 3.265201 2.806545 1.024288 0.000000 2.136841 3.244517 2.657767 2.606624 1.012456 1.681608 0.000000 2.886383 4.089376 1.841855 3.231939 3.282011 4.291923 2.970900 0.000000 3.121782 2.101149 4.344401 3.386984 3.565168 3.110123 4.444900 6.002740 0.000000 2.945870 3.136906 4.036069 1.840603 3.702476 3.649454 4.017381 5.041384 3.009369 0.000000 3.418904 4.691508 3.546404 3.502338 2.581038 3.163208 1.573576 2.952051 5.916205 4.898589 0.000000 3.446527 4.791903 3.195248 3.558563 2.951245 3.742906 2.062684 2.158167 6.279532 5.147436 0.986100 0.000000 3.436990 3.386982 4.681360 3.803422 2.540184 1.517763 3.061984 5.784248 2.925572 3.966686 4.344220 5.072944 0.000000 4.153698 3.964599 5.307842 4.691351 3.150582 2.162693 3.686268 6.430031 3.414166 4.886847 4.942405 5.690014 0.961704 0.000000 3.837859 5.116817 4.110649 3.561928 3.140328 3.573069 2.174438 3.482992 6.138215 4.707814 0.962566 1.562033 4.564231 5.244960 0.000000 3.434314 3.082912 4.777272 3.676992 2.966118 2.044513 3.630719 6.080154 2.080685 3.483316 4.988995 5.634387 0.999444 1.581398 5.151947 0.000000 3.683103 2.902519 5.010671 3.726273 3.883206 3.232878 4.660000 6.542459 0.967061 3.005107 6.056449 6.541075 2.635778 3.128535 6.168426 1.652696 0.000000 3.692763 3.130217 5.025047 3.366059 4.066961 3.524977 4.717591 6.439844 1.530026 2.234682 5.977565 6.432444 3.080555 3.752522 5.956983 2.175376 0.979295 0.000000 3.650480 4.933123 2.765865 3.842686 3.772581 4.748955 3.216249 0.972568 6.759683 5.596781 2.693073 1.735928 6.216754 6.853596 3.159700 6.615344 7.218920 7.084081 0.000000 4.345166 5.538394 3.286416 4.706688 4.420537 5.414912 3.907913 1.550193 7.460870 6.494989 3.367809 2.414002 6.908063 7.469049 3.925227 7.344665 7.974244 7.903684 0.961640 0.000000 3.763601 3.710886 4.929196 2.785556 4.405412 4.161782 4.773152 6.004494 2.995720 0.971421 5.688465 6.022481 4.136621 5.004163 5.448164 3.497422 2.758706 1.818741 6.555549 7.456498 0.000000 4.365780 4.263543 5.390183 3.311461 5.199441 5.045530 5.558045 6.432161 3.600621 1.547931 6.405820 6.644423 5.078318 5.932309 6.133492 4.399298 3.453551 2.508711 7.002726 7.896523 0.961353 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:-.2845,-.4826,-.6601;.7919,-.6605,-1.5147;-1.4794,-.9796,-1.1883;-.0405,-1.073,.5989;-.4667,1.0126,-.4609;.3947,1.5461,-.3109;-1.1695,1.2472,.2291;-3.1229,-.9125,-.3596;2.8051,-.2732,-1.0547;1.5627,-1.4452,1.423;-2.372,1.4656,1.2202;-3.047,.7972,.9553;1.7146,2.2417,-.0324;1.9747,3.0015,-.5614;-2.1837,1.3111,2.1514;2.4309,1.5511,-.1267;3.3267,.1859,-.3821;3.2504,-.3928,.4042;-3.829,-.5614,.2096;-4.6177,-.5024,-.3375;2.4972,-1.4379,1.6881;2.7308,-2.3491,1.8863; 1.2086310 0.5253376 0.4862150 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= 2.35D-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 -5.05944094e-01 4.78504518e-01 -3.45477626e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002378832 0.000237482 -0.002101012 -0.005006554 -0.006113586 0.004867027 -0.000488154 0.008351089 -0.003886601 0.008827723 -0.003677767 0.000551754 -0.000153166 -0.001643625 -0.002520607 0.000393733 0.004112443 0.000784963 -0.001445300 -0.000902688 0.003206862 -0.001657317 -0.001163310 0.005552392 -0.002222769 0.003026772 0.001848693 -0.000169196 0.004994137 -0.003277173 -0.001022885 -0.000402467 -0.000986583 0.000952696 0.001265745 -0.000680406 0.001174833 -0.000489915 -0.000684442 -0.002017787 -0.002127166 -0.001582998 0.003197109 -0.000607234 -0.000940650 -0.000446493 -0.001295820 0.000465160 0.000526596 -0.002349683 -0.001421778 0.001474974 -0.000173555 0.001294010 0.002182196 -0.001262280 -0.002216149 -0.002400408 0.002719822 -0.000933791 -0.000223154 -0.003768612 -0.000782081 0.000902157 0.001270217 0.003443408 0.008827723 0.002750405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549529758564 -783.549530520077 -0.000000761513 -783.549530520505 -0.000000000428 -783.549530530491 -0.000000009986 -783.549530530759 -0.000000000268 -783.549530530790 -0.000000000031 -783.549530531 6 7.811813030113e+02 -3.206020237771e+03 9.680270075026e+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) PT22460.200S Fri Sep 30 02:36:38 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 0.879745 -0.347435 -0.396903 -0.381289 -0.876578 0.559294 0.534859 0.307279 0.261249 0.306438 -0.671044 0.406439 -0.728195 0.286285 0.274655 0.444913 -0.637110 0.412310 -0.574273 0.270542 -0.597984 0.266801 -0.00000 -24.65741 -24.65674 -24.65424 -19.17954 -19.15507 -19.15216 -19.14857 -19.13991 -19.12830 -6.87893 -1.21514 -1.17272 -1.16993 -1.08019 -1.04933 -1.03976 -1.03434 -1.03022 -1.01307 -0.60795 -0.60387 -0.57393 -0.56242 -0.56166 -0.55934 -0.54325 -0.52997 -0.51756 -0.50939 -0.45536 -0.44304 -0.43497 -0.42668 -0.42123 -0.41654 -0.40824 -0.40706 -0.39482 -0.38424 -0.38158 -0.37389 -0.35435 -0.34827 -0.34573 -0.33245 -0.32546 -0.01545 0.00256 0.01784 0.02503 0.05136 0.06582 0.07024 0.09405 0.10316 0.10710 0.11799 0.12927 0.13265 0.14115 0.14376 0.15252 0.15911 0.16345 0.17149 0.17671 0.17903 0.18512 0.18863 0.20086 0.20892 0.21201 0.22579 0.23016 0.23300 0.24430 0.25200 0.25629 0.25846 0.26750 0.27729 0.28298 0.28790 0.28904 0.29600 0.30676 0.31137 0.32197 0.34349 0.34810 0.35422 0.36102 0.36659 0.37547 0.38062 0.39841 0.41982 0.45118 0.46931 0.47535 0.48122 0.48796 0.49828 0.49952 0.51436 0.53729 0.54647 0.55354 0.56475 0.57185 0.58102 0.58409 0.61103 0.61930 0.64704 0.65339 0.67068 0.75648 0.91741 0.92455 0.94307 0.95076 0.95474 0.97168 0.97975 0.98790 0.99268 0.99608 1.00941 1.01633 1.03363 1.04700 1.06551 1.06880 1.08113 1.09659 1.10809 1.15570 1.21710 1.23098 1.24683 1.25349 1.27443 1.28551 1.30085 1.31656 1.32227 1.32623 1.34502 1.35148 1.35906 1.36859 1.37768 1.39343 1.40202 1.40830 1.41238 1.43529 1.44028 1.45348 1.45839 1.46245 1.49933 1.51601 1.54231 1.55352 1.56600 1.58024 1.58909 1.59522 1.62504 1.67958 1.70818 1.72355 1.73934 1.76696 1.78281 1.80262 1.86858 1.95248 1.95755 1.99847 2.00338 2.01562 2.02827 2.05776 2.07516 2.10646 2.21194 2.24032 2.24871 2.26726 2.27842 2.29462 2.31957 2.35937 2.38837 2.41107 2.46701 2.47544 2.51713 2.56842 2.64279 2.66089 2.67433 2.68365 2.69696 2.76960 2.79051 2.84334 3.07273 3.07807 3.09754 3.10429 3.11656 3.13621 3.15049 3.17033 3.17717 3.19680 3.24330 3.25183 3.28103 3.28457 3.29473 3.30737 3.34035 3.43881 3.62039 3.65610 3.68490 3.70150 3.71982 3.76819 3.78322 3.79078 3.79745 3.81342 3.83054 3.83230 3.86262 3.87228 3.87469 3.88743 3.89542 3.90793 3.91658 3.95437 3.97198 4.07658 4.24272 4.25538 4.37982 4.64529 4.65979 4.94787 4.96087 4.96770 4.97550 5.00639 5.05230 5.32267 5.35212 5.35538 5.36929 5.41004 5.50697 5.61133 5.62163 5.63667 5.64429 5.65326 5.77483 6.29266 6.32721 6.35948 6.39273 6.42606 6.44899 6.51033 6.63623 6.68459 14.53228 49.84567 49.85846 49.87114 49.89024 49.92516 49.93997 66.82145 66.83159 66.84485 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 0.877738 -0.357160 -0.360402 -0.378572 -0.847520 0.543027 0.531147 0.306059 0.270915 0.300684 -0.654680 0.396063 -0.712050 0.289960 0.271905 0.414601 -0.606433 0.373655 -0.604921 0.281745 -0.615935 0.280176 -0.00000 -7.01119351e-01 2.64246681e-01 3.31878283e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7821 0.6716 0.8436 2.0829 -54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893 1.5499 2.7353 -4.2851 -1.8474 0.4838 -4.9893 -89.7154 -5.0963 11.7245 38.7477 -16.7580 -16.6413 -9.3284 1.6707 -0.9421 -20.2602 -1613.8287 -472.1029 -380.1387 -12.6109 121.2814 19.1116 -73.6837 -42.2689 5.4307 -350.6455 -348.1960 -138.4260 -13.2579 18.1588 -25.1915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5495305 8.475E-9 1.571E-5 -0.835396,-0.6028945,1.4382905,1.985542,4.062404,-1.2536786 C01 [X(B1F3H12O6)] 0.2739428 0.3751191 -0.6751139 -0.000056284 -0.000010065 0.000005885 0.000017875 0.000008863 -0.000013977 0.000002976 -0.000002132 -0.000000229 0.000037891 -0.000004638 0.000011994 -0.000030621 0.000013430 0.000014512 0.000015613 -0.000010657 0.000000662 0.000017094 0.000007873 -0.000020311 -0.000002959 -0.000002266 -0.000001205 -0.000003774 0.000004747 -0.000006938 0.000003481 0.000003582 -0.000004621 0.000032788 -0.000021203 0.000019401 -0.000050129 0.000016057 -0.000005772 -0.000008757 0.000002961 0.000010111 0.000002701 -0.000005169 -0.000002102 0.000000370 0.000001681 -0.000003753 -0.000003728 0.000013897 -0.000026281 0.000012252 -0.000007797 0.000022257 -0.000017203 -0.000012682 0.000003253 0.000026679 -0.000007653 -0.000002282 -0.000001971 0.000002585 -0.000001260 0.000009463 0.000015148 -0.000001089 -0.000003757 -0.000006563 0.000001744 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:-.5085,.5808,.3539;-1.3239,-.0499,1.2802;-.825,1.9323,.1897;.854,.4511,.7003;-.7289,-.1003,-.9863;-.7712,-1.1234,-.9599;-.1032,.2233,-1.7135;.0208,3.0948,-.9616;-1.0767,-2.0059,2.0067;1.6806,-.833,1.7277;.8371,.9104,-2.7718;.7991,1.8731,-2.5614;-.7551,-2.6357,-.8321;-1.4865,-3.1521,-1.1831;1.7654,.6584,-2.7368;-.6824,-2.8427,.1429;-.5826,-2.809,1.7923;.3369,-2.5897,2.048;.4981,3.3825,-1.7587;-.0096,4.1073,-2.1351;1.8931,-1.6594,2.192;2.3287,-1.4068,3.011; Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF59 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:-.5085,.5808,.3539;-1.3239,-.0499,1.2802;-.825,1.9323,.1897;.854,.4511,.7003;-.7289,-.1003,-.9863;-.7712,-1.1234,-.9599;-.1032,.2233,-1.7135;.0208,3.0948,-.9616;-1.0767,-2.0059,2.0067;1.6806,-.833,1.7277;.8371,.9104,-2.7718;.7991,1.8731,-2.5614;-.7551,-2.6357,-.8321;-1.4865,-3.1521,-1.1831;1.7654,.6584,-2.7368;-.6824,-2.8427,.1429;-.5826,-2.809,1.7923;.3369,-2.5897,2.048;.4981,3.3825,-1.7587;-.0096,4.1073,-2.1351;1.8931,-1.6594,2.192;2.3287,-1.4068,3.011; Optimization 6Agua-BF3 CONF59 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/CONF59/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 16 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3859 1.3977 1.4118 1.5194 1.0243 1.0125 1.5178 1.5736 0.9726 0.9671 0.9714 0.9861 0.9626 1.7359 0.9617 0.9994 1.6527 0.9793 1.8187 0.9616 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 16 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 19 14 16 16 16 18 18 12 20 20 18 22 22 112.6619 111.2245 107.4718 109.6394 107.277 108.3772 115.5277 113.6137 111.3045 105.0557 115.9481 106.5584 162.5927 119.7538 106.8131 107.4687 101.9642 103.6429 108.7753 101.9361 106.5384 124.4617 102.1271 106.4284 126.1253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 5 5 13 17 5 5 13 17 6 7 16 18 6 7 16 18 13 11 17 21 13 11 17 21 10 8 1 1 10 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7318 166.9338 159.8677 179.952 180.6644 178.5898 181.3076 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 11 11 20 6 6 14 14 9 9 16 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 19 19 8 20 8 9 18 9 18 10 22 10 22 -43.3956 -173.802 -164.7891 64.8045 76.9022 -53.5043 -40.8572 75.1929 -174.3286 -58.2786 126.5534 4.3394 -103.6466 134.1394 11.827 -111.7247 -2.659 -122.5237 119.8647 31.6526 -75.3952 -95.5102 157.442 -43.5629 72.7725 59.7146 176.0501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00086 0.00151 0.00166 0.00340 0.00439 0.00509 0.00575 0.00757 0.00993 0.01014 0.01411 0.01525 0.01640 0.01794 0.02039 0.02161 0.02349 0.02369 0.02534 0.02781 0.02900 0.03413 0.03474 0.03986 0.04461 0.04528 0.05333 0.06020 0.06686 0.06999 0.08110 0.08378 0.09589 0.09946 0.10547 0.11528 0.13108 0.14198 0.18847 0.19946 0.24754 0.28486 0.30614 0.34779 0.37204 0.38034 0.40211 0.42001 0.45963 0.48572 0.49161 0.49584 0.52029 0.53840 0.54122 0.54203 0.54300 1.06027 1.88891 Angle between quadratic step and forces= 80.85 degrees. 1 2 3 0.00087007 0.00001092 0.00000000 0.00000200 0.00000006 0.00000006 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 A33 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 2.61889 2.64133 2.66797 2.87127 1.93562 1.91327 2.86816 2.97363 1.83789 1.82748 1.83572 1.86346 1.81899 3.28043 1.81736 1.88867 3.12314 1.85060 3.43692 1.81724 1.81669 1.96632 1.94123 1.87574 1.91357 1.87234 1.89154 2.01634 1.98293 1.94263 1.83357 2.02368 1.85979 2.83778 2.09010 1.86424 1.87568 1.77961 1.80891 1.89849 1.77912 1.85945 2.17227 1.78245 1.85753 2.20130 3.06344 3.01474 2.91354 2.79022 3.14076 3.15319 3.11698 3.16442 -0.75740 -3.03342 -2.87611 1.13105 1.34220 -0.93383 -0.71309 1.31236 -3.04261 -1.01715 2.20877 0.07574 -1.80897 2.34117 0.20642 -1.94996 -0.04641 -2.13844 2.09203 0.55244 -1.31589 -1.66697 2.74788 -0.76032 1.27012 1.04222 3.07265 -0.00002 -0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 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 -0.00011 0.00001 0.00019 -0.00003 -0.00004 0.00019 0.00011 -0.00076 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00057 -0.00001 -0.00013 0.00082 -0.00006 0.00110 0.00001 -0.00000 0.00006 -0.00004 0.00010 -0.00006 -0.00002 -0.00004 -0.00019 -0.00027 -0.00030 -0.00037 0.00001 -0.00014 0.00018 0.00064 0.00018 0.00008 -0.00045 -0.00004 -0.00011 -0.00019 0.00002 0.00074 0.00024 0.00002 -0.00064 0.00004 -0.00008 0.00000 -0.00041 -0.00002 0.00006 0.00001 -0.00007 -0.00037 0.00053 -0.00049 0.00041 -0.00039 0.00052 -0.00287 -0.00336 -0.00209 -0.00258 0.00150 0.00076 0.00068 -0.00006 0.01070 0.01096 -0.00981 -0.01014 0.00033 -0.00058 -0.00034 -0.00157 -0.00133 0.00002 -0.00017 -0.00056 -0.00075 -0.00011 0.00001 0.00019 -0.00003 -0.00004 0.00019 0.00011 -0.00076 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00057 -0.00001 -0.00013 0.00082 -0.00006 0.00110 0.00001 -0.00000 0.00006 -0.00004 0.00010 -0.00006 -0.00002 -0.00004 -0.00019 -0.00027 -0.00030 -0.00037 0.00001 -0.00014 0.00018 0.00064 0.00018 0.00008 -0.00045 -0.00004 -0.00011 -0.00019 0.00002 0.00074 0.00024 0.00002 -0.00064 0.00004 -0.00008 0.00000 -0.00041 -0.00002 0.00006 0.00001 -0.00007 -0.00037 0.00053 -0.00049 0.00041 -0.00039 0.00052 -0.00287 -0.00336 -0.00209 -0.00258 0.00150 0.00076 0.00068 -0.00006 0.01070 0.01096 -0.00981 -0.01014 0.00033 -0.00058 -0.00034 -0.00157 -0.00133 0.00002 -0.00017 -0.00056 -0.00075 2.61878 2.64133 2.66816 2.87123 1.93559 1.91346 2.86827 2.97287 1.83790 1.82749 1.83572 1.86351 1.81899 3.27986 1.81735 1.88854 3.12396 1.85054 3.43802 1.81725 1.81669 1.96639 1.94120 1.87583 1.91351 1.87232 1.89150 2.01615 1.98266 1.94233 1.83320 2.02369 1.85965 2.83796 2.09074 1.86442 1.87576 1.77916 1.80887 1.89838 1.77893 1.85947 2.17300 1.78269 1.85755 2.20066 3.06347 3.01466 2.91354 2.78981 3.14073 3.15325 3.11699 3.16435 -0.75777 -3.03289 -2.87660 1.13146 1.34181 -0.93331 -0.71596 1.30900 -3.04470 -1.01973 2.21027 0.07650 -1.80830 2.34112 0.21713 -1.93900 -0.05622 -2.14858 2.09236 0.55187 -1.31624 -1.66853 2.74655 -0.76030 1.26995 1.04166 3.07190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003697 0.000873 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.407601e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 673.2833969348 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) -0.0210002089 0.000000 1.385857 0.000000 1.397729 2.316660 0.000000 1.411829 2.308793 2.296388 0.000000 1.519410 2.343845 2.350257 2.377914 0.000000 2.167752 2.544766 3.265201 2.806545 1.024288 0.000000 2.136841 3.244517 2.657767 2.606624 1.012456 1.681608 0.000000 2.886383 4.089376 1.841855 3.231939 3.282011 4.291923 2.970900 0.000000 3.121782 2.101149 4.344401 3.386984 3.565168 3.110123 4.444900 6.002740 0.000000 2.945870 3.136906 4.036069 1.840603 3.702476 3.649454 4.017381 5.041384 3.009369 0.000000 3.418904 4.691508 3.546404 3.502338 2.581038 3.163208 1.573576 2.952051 5.916205 4.898589 0.000000 3.446527 4.791903 3.195248 3.558563 2.951245 3.742906 2.062684 2.158167 6.279532 5.147436 0.986100 0.000000 3.436990 3.386982 4.681360 3.803422 2.540184 1.517763 3.061984 5.784248 2.925572 3.966686 4.344220 5.072944 0.000000 4.153698 3.964599 5.307842 4.691351 3.150582 2.162693 3.686268 6.430031 3.414166 4.886847 4.942405 5.690014 0.961704 0.000000 3.837859 5.116817 4.110649 3.561928 3.140328 3.573069 2.174438 3.482992 6.138215 4.707814 0.962566 1.562033 4.564231 5.244960 0.000000 3.434314 3.082912 4.777272 3.676992 2.966118 2.044513 3.630719 6.080154 2.080685 3.483316 4.988995 5.634387 0.999444 1.581398 5.151947 0.000000 3.683103 2.902519 5.010671 3.726273 3.883206 3.232878 4.660000 6.542459 0.967061 3.005107 6.056449 6.541075 2.635778 3.128535 6.168426 1.652696 0.000000 3.692763 3.130217 5.025047 3.366059 4.066961 3.524977 4.717591 6.439844 1.530026 2.234682 5.977565 6.432444 3.080555 3.752522 5.956983 2.175376 0.979295 0.000000 3.650480 4.933123 2.765865 3.842686 3.772581 4.748955 3.216249 0.972568 6.759683 5.596781 2.693073 1.735928 6.216754 6.853596 3.159700 6.615344 7.218920 7.084081 0.000000 4.345166 5.538394 3.286416 4.706688 4.420537 5.414912 3.907913 1.550193 7.460870 6.494989 3.367809 2.414002 6.908063 7.469049 3.925227 7.344665 7.974244 7.903684 0.961640 0.000000 3.763601 3.710886 4.929196 2.785556 4.405412 4.161782 4.773152 6.004494 2.995720 0.971421 5.688465 6.022481 4.136621 5.004163 5.448164 3.497422 2.758706 1.818741 6.555549 7.456498 0.000000 4.365780 4.263543 5.390183 3.311461 5.199441 5.045530 5.558045 6.432161 3.600621 1.547931 6.405820 6.644423 5.078318 5.932309 6.133492 4.399298 3.453551 2.508711 7.002726 7.896523 0.961353 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:-.2845,-.4826,-.6601;.7919,-.6605,-1.5147;-1.4794,-.9796,-1.1883;-.0405,-1.073,.5989;-.4667,1.0126,-.4609;.3947,1.5461,-.3109;-1.1695,1.2472,.2291;-3.1229,-.9125,-.3596;2.8051,-.2732,-1.0547;1.5627,-1.4452,1.423;-2.372,1.4656,1.2202;-3.047,.7972,.9553;1.7146,2.2417,-.0324;1.9747,3.0015,-.5614;-2.1837,1.3111,2.1514;2.4309,1.5511,-.1267;3.3267,.1859,-.3821;3.2504,-.3928,.4042;-3.829,-.5614,.2096;-4.6177,-.5024,-.3375;2.4972,-1.4379,1.6881;2.7308,-2.3491,1.8863; 1.2086310 0.5253376 0.4862150 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= 2.35D-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 -783.549530530784 -783.549530531 1 7.811813097342e+02 -3.206020263826e+03 9.680270268350e+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= 3.12D+01 9.21D-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= 2.53D+00 1.92D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.66D-02 2.10D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.15D-04 1.08D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D-07 3.90D-05. 42 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.74D-10 1.26D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.17D-13 3.55D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.53D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.180 1.140 64.384 -0.796 -0.073 60.433 81.241 1.024 75.372 -0.042 -0.301 74.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5571.300S Fri Sep 30 02:53:12 2022 -24.65741 -24.65674 -24.65424 -19.17954 -19.15507 -19.15216 -19.14857 -19.13991 -19.12830 -6.87893 -1.21514 -1.17272 -1.16993 -1.08019 -1.04933 -1.03976 -1.03434 -1.03022 -1.01307 -0.60795 -0.60387 -0.57393 -0.56242 -0.56166 -0.55934 -0.54325 -0.52997 -0.51756 -0.50939 -0.45536 -0.44304 -0.43497 -0.42668 -0.42123 -0.41654 -0.40824 -0.40706 -0.39482 -0.38424 -0.38158 -0.37389 -0.35435 -0.34827 -0.34573 -0.33245 -0.32546 -0.01545 0.00256 0.01784 0.02503 0.05136 0.06582 0.07024 0.09405 0.10316 0.10710 0.11799 0.12927 0.13265 0.14115 0.14376 0.15252 0.15911 0.16345 0.17149 0.17671 0.17903 0.18512 0.18863 0.20086 0.20892 0.21201 0.22579 0.23016 0.23300 0.24430 0.25200 0.25629 0.25846 0.26750 0.27729 0.28298 0.28790 0.28904 0.29600 0.30676 0.31137 0.32197 0.34349 0.34810 0.35422 0.36102 0.36659 0.37547 0.38062 0.39841 0.41982 0.45118 0.46931 0.47535 0.48122 0.48796 0.49828 0.49952 0.51436 0.53729 0.54647 0.55354 0.56475 0.57185 0.58102 0.58409 0.61103 0.61930 0.64704 0.65339 0.67068 0.75648 0.91741 0.92455 0.94307 0.95076 0.95474 0.97168 0.97975 0.98790 0.99268 0.99608 1.00941 1.01633 1.03363 1.04700 1.06551 1.06880 1.08113 1.09659 1.10809 1.15570 1.21710 1.23098 1.24683 1.25349 1.27443 1.28551 1.30085 1.31656 1.32227 1.32623 1.34502 1.35148 1.35906 1.36859 1.37768 1.39343 1.40202 1.40830 1.41238 1.43529 1.44028 1.45348 1.45839 1.46245 1.49933 1.51601 1.54231 1.55352 1.56600 1.58024 1.58909 1.59522 1.62504 1.67958 1.70818 1.72355 1.73934 1.76696 1.78281 1.80262 1.86858 1.95248 1.95755 1.99847 2.00338 2.01562 2.02827 2.05776 2.07516 2.10646 2.21194 2.24032 2.24871 2.26726 2.27842 2.29462 2.31957 2.35937 2.38837 2.41107 2.46701 2.47544 2.51713 2.56842 2.64279 2.66089 2.67433 2.68365 2.69696 2.76960 2.79051 2.84334 3.07273 3.07807 3.09754 3.10429 3.11656 3.13621 3.15049 3.17033 3.17717 3.19680 3.24330 3.25183 3.28103 3.28457 3.29473 3.30737 3.34035 3.43881 3.62039 3.65610 3.68490 3.70150 3.71982 3.76819 3.78322 3.79078 3.79745 3.81342 3.83054 3.83230 3.86262 3.87228 3.87469 3.88743 3.89542 3.90793 3.91658 3.95437 3.97198 4.07658 4.24272 4.25538 4.37982 4.64529 4.65979 4.94787 4.96087 4.96770 4.97550 5.00639 5.05230 5.32267 5.35212 5.35538 5.36929 5.41004 5.50697 5.61133 5.62163 5.63667 5.64429 5.65326 5.77483 6.29266 6.32721 6.35948 6.39273 6.42606 6.44899 6.51033 6.63623 6.68459 14.53228 49.84567 49.85846 49.87114 49.89024 49.92516 49.93997 66.82145 66.83159 66.84485 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 0.877739 -0.357161 -0.360402 -0.378573 -0.847520 0.543027 0.531147 0.306059 0.270915 0.300684 -0.654680 0.396063 -0.712050 0.289960 0.271904 0.414601 -0.606433 0.373655 -0.604921 0.281745 -0.615935 0.280176 -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 0.877739 -0.357161 -0.360402 -0.378573 0.226654 0.013288 -0.007489 0.038136 -0.017118 -0.035075 0.00000 -7.01119405e-01 2.64246797e-01 3.31877585e-01 7.41800759e+01 1.14039254e+00 6.43836575e+01 -7.96002673e-01 -7.31786796e-02 6.04331019e+01 -0.0008 -0.0007 0.0008 0.4364 2.1651 5.9742 23.3229 28.3405 53.4224 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 23.2985 28.3398 53.4221 60.6097 71.1983 74.0924 104.7883 114.8779 165.0628 178.8592 213.1437 214.2364 219.9921 237.9550 257.8093 270.7338 301.5751 316.6040 329.1403 338.6479 359.7381 377.1142 400.6243 417.0949 482.3842 502.4372 505.3672 507.0316 522.9625 561.4198 597.1340 614.5029 738.1754 861.0396 885.3417 929.9724 993.9178 1018.8267 1041.4366 1085.1879 1161.8589 1354.4011 1627.1239 1633.5827 1654.7500 1666.8204 1702.3966 1755.7264 2697.7877 2933.0675 3168.5829 3417.1124 3554.1328 3684.1377 3701.3228 3801.9110 3871.2866 3880.0230 3890.3664 3894.4277 6.4073 5.1652 5.6181 9.8561 7.2963 5.2558 7.8798 5.8706 6.6919 7.4265 1.0751 1.0967 5.0452 6.1574 7.1806 6.0315 1.7517 2.4351 1.1383 1.0733 3.6667 1.3295 3.4027 1.1829 1.6884 4.1669 5.1005 1.4750 1.7599 1.2025 1.0983 1.1135 11.8452 1.0766 1.0743 8.5700 1.1339 1.3090 2.0158 3.0948 1.4969 1.2311 1.0800 1.0813 1.0750 1.0743 1.0741 1.0610 1.1003 1.0652 1.0674 1.0634 1.0609 1.0561 1.0550 1.0668 1.0670 1.0662 1.0720 1.0728 0.0020 0.0024 0.0094 0.0213 0.0218 0.0170 0.0510 0.0456 0.1074 0.1400 0.0288 0.0297 0.1439 0.2054 0.2812 0.2605 0.0939 0.1438 0.0727 0.0725 0.2796 0.1114 0.3218 0.1212 0.2315 0.6198 0.7675 0.2234 0.2836 0.2233 0.2307 0.2477 3.8029 0.4703 0.4962 4.3669 0.6600 0.8006 1.2881 2.1473 1.1905 1.3306 1.6846 1.7001 1.7343 1.7586 1.8341 1.9270 4.7181 5.3992 6.3143 7.3160 7.8958 8.4453 8.5158 9.0850 9.4220 9.4570 9.5597 9.5865 1.8067 0.3966 8.2857 0.6101 1.8338 0.6003 1.3478 2.6251 5.7400 21.4675 113.9934 96.6067 36.3793 25.3192 45.3234 16.9683 51.5497 14.2264 243.5937 24.9292 34.3950 12.5777 61.5270 27.6515 41.2527 2.8794 1.0541 42.6747 66.3242 255.4207 158.2859 181.6514 2.7472 240.7099 204.9499 352.5309 15.6640 11.4433 261.0168 360.2447 366.0297 106.5645 90.0433 77.4623 25.9739 65.7891 66.5242 57.2797 2804.3217 1251.7724 1186.9303 759.2696 493.0106 440.5443 276.7823 155.6040 85.9380 77.5289 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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:-.5085,.5808,.3539;-1.3239,-.0499,1.2802;-.825,1.9323,.1897;.854,.4511,.7003;-.7289,-.1003,-.9863;-.7712,-1.1234,-.9599;-.1032,.2233,-1.7135;.0208,3.0948,-.9616;-1.0767,-2.0059,2.0067;1.6806,-.833,1.7277;.8371,.9104,-2.7718;.7991,1.8731,-2.5614;-.7551,-2.6357,-.8321;-1.4865,-3.1521,-1.1831;1.7654,.6584,-2.7368;-.6824,-2.8427,.1429;-.5826,-2.809,1.7923;.3369,-2.5897,2.048;.4981,3.3825,-1.7587;-.0096,4.1073,-2.1351;1.8931,-1.6594,2.192;2.3287,-1.4068,3.011; 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 CONF59 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 46 673.2833969348 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) -0.0210002089 0.000000 1.385857 0.000000 1.397729 2.316660 0.000000 1.411829 2.308793 2.296388 0.000000 1.519410 2.343845 2.350257 2.377914 0.000000 2.167752 2.544766 3.265201 2.806545 1.024288 0.000000 2.136841 3.244517 2.657767 2.606624 1.012456 1.681608 0.000000 2.886383 4.089376 1.841855 3.231939 3.282011 4.291923 2.970900 0.000000 3.121782 2.101149 4.344401 3.386984 3.565168 3.110123 4.444900 6.002740 0.000000 2.945870 3.136906 4.036069 1.840603 3.702476 3.649454 4.017381 5.041384 3.009369 0.000000 3.418904 4.691508 3.546404 3.502338 2.581038 3.163208 1.573576 2.952051 5.916205 4.898589 0.000000 3.446527 4.791903 3.195248 3.558563 2.951245 3.742906 2.062684 2.158167 6.279532 5.147436 0.986100 0.000000 3.436990 3.386982 4.681360 3.803422 2.540184 1.517763 3.061984 5.784248 2.925572 3.966686 4.344220 5.072944 0.000000 4.153698 3.964599 5.307842 4.691351 3.150582 2.162693 3.686268 6.430031 3.414166 4.886847 4.942405 5.690014 0.961704 0.000000 3.837859 5.116817 4.110649 3.561928 3.140328 3.573069 2.174438 3.482992 6.138215 4.707814 0.962566 1.562033 4.564231 5.244960 0.000000 3.434314 3.082912 4.777272 3.676992 2.966118 2.044513 3.630719 6.080154 2.080685 3.483316 4.988995 5.634387 0.999444 1.581398 5.151947 0.000000 3.683103 2.902519 5.010671 3.726273 3.883206 3.232878 4.660000 6.542459 0.967061 3.005107 6.056449 6.541075 2.635778 3.128535 6.168426 1.652696 0.000000 3.692763 3.130217 5.025047 3.366059 4.066961 3.524977 4.717591 6.439844 1.530026 2.234682 5.977565 6.432444 3.080555 3.752522 5.956983 2.175376 0.979295 0.000000 3.650480 4.933123 2.765865 3.842686 3.772581 4.748955 3.216249 0.972568 6.759683 5.596781 2.693073 1.735928 6.216754 6.853596 3.159700 6.615344 7.218920 7.084081 0.000000 4.345166 5.538394 3.286416 4.706688 4.420537 5.414912 3.907913 1.550193 7.460870 6.494989 3.367809 2.414002 6.908063 7.469049 3.925227 7.344665 7.974244 7.903684 0.961640 0.000000 3.763601 3.710886 4.929196 2.785556 4.405412 4.161782 4.773152 6.004494 2.995720 0.971421 5.688465 6.022481 4.136621 5.004163 5.448164 3.497422 2.758706 1.818741 6.555549 7.456498 0.000000 4.365780 4.263543 5.390183 3.311461 5.199441 5.045530 5.558045 6.432161 3.600621 1.547931 6.405820 6.644423 5.078318 5.932309 6.133492 4.399298 3.453551 2.508711 7.002726 7.896523 0.961353 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:-.2845,-.4826,-.6601;.7919,-.6605,-1.5147;-1.4794,-.9796,-1.1883;-.0405,-1.073,.5989;-.4667,1.0126,-.4609;.3947,1.5461,-.3109;-1.1695,1.2472,.2291;-3.1229,-.9125,-.3596;2.8051,-.2732,-1.0547;1.5627,-1.4452,1.423;-2.372,1.4656,1.2202;-3.047,.7972,.9553;1.7146,2.2417,-.0324;1.9747,3.0015,-.5614;-2.1837,1.3111,2.1514;2.4309,1.5511,-.1267;3.3267,.1859,-.3821;3.2504,-.3928,.4042;-3.829,-.5614,.2096;-4.6177,-.5024,-.3375;2.4972,-1.4379,1.6881;2.7308,-2.3491,1.8863; 1.2086310 0.5253376 0.4862150 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= 2.35D-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 -783.549530530789 -783.549530531 1 7.811812997297e+02 -3.206020259250e+03 9.680270322640e+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. PT102.100S Fri Sep 30 02:53:32 2022 -24.65741 -24.65674 -24.65424 -19.17954 -19.15507 -19.15216 -19.14857 -19.13991 -19.12830 -6.87893 -1.21514 -1.17272 -1.16993 -1.08019 -1.04933 -1.03976 -1.03434 -1.03022 -1.01307 -0.60795 -0.60387 -0.57393 -0.56242 -0.56166 -0.55934 -0.54325 -0.52997 -0.51756 -0.50939 -0.45536 -0.44304 -0.43497 -0.42668 -0.42123 -0.41654 -0.40824 -0.40706 -0.39482 -0.38424 -0.38158 -0.37389 -0.35435 -0.34827 -0.34573 -0.33245 -0.32546 -0.01545 0.00256 0.01784 0.02503 0.05136 0.06582 0.07024 0.09405 0.10316 0.10710 0.11799 0.12927 0.13265 0.14115 0.14376 0.15252 0.15911 0.16345 0.17149 0.17671 0.17903 0.18512 0.18863 0.20086 0.20892 0.21201 0.22579 0.23016 0.23300 0.24430 0.25200 0.25629 0.25846 0.26750 0.27729 0.28298 0.28790 0.28904 0.29600 0.30676 0.31137 0.32197 0.34349 0.34810 0.35422 0.36102 0.36659 0.37547 0.38062 0.39841 0.41982 0.45118 0.46931 0.47535 0.48122 0.48796 0.49828 0.49952 0.51436 0.53729 0.54647 0.55354 0.56475 0.57185 0.58102 0.58409 0.61103 0.61930 0.64704 0.65339 0.67068 0.75648 0.91741 0.92455 0.94307 0.95076 0.95474 0.97168 0.97975 0.98790 0.99268 0.99608 1.00941 1.01633 1.03363 1.04700 1.06551 1.06880 1.08113 1.09659 1.10809 1.15570 1.21710 1.23098 1.24683 1.25349 1.27443 1.28551 1.30085 1.31656 1.32227 1.32623 1.34502 1.35148 1.35906 1.36859 1.37768 1.39343 1.40202 1.40830 1.41238 1.43529 1.44028 1.45348 1.45839 1.46245 1.49933 1.51601 1.54231 1.55352 1.56600 1.58024 1.58909 1.59522 1.62504 1.67958 1.70818 1.72355 1.73934 1.76696 1.78281 1.80262 1.86858 1.95248 1.95755 1.99847 2.00338 2.01562 2.02827 2.05776 2.07516 2.10646 2.21194 2.24032 2.24871 2.26726 2.27842 2.29462 2.31957 2.35937 2.38837 2.41107 2.46701 2.47544 2.51713 2.56842 2.64279 2.66089 2.67433 2.68365 2.69696 2.76960 2.79051 2.84334 3.07273 3.07807 3.09754 3.10429 3.11656 3.13621 3.15049 3.17033 3.17717 3.19680 3.24330 3.25183 3.28103 3.28457 3.29473 3.30737 3.34035 3.43881 3.62039 3.65610 3.68490 3.70150 3.71982 3.76819 3.78322 3.79078 3.79745 3.81342 3.83054 3.83230 3.86262 3.87228 3.87469 3.88743 3.89542 3.90793 3.91658 3.95437 3.97198 4.07658 4.24272 4.25538 4.37982 4.64529 4.65979 4.94787 4.96087 4.96770 4.97550 5.00639 5.05230 5.32267 5.35212 5.35538 5.36929 5.41004 5.50697 5.61133 5.62163 5.63667 5.64429 5.65326 5.77483 6.29266 6.32721 6.35948 6.39273 6.42606 6.44899 6.51033 6.63623 6.68459 14.53228 49.84567 49.85846 49.87114 49.89024 49.92516 49.93997 66.82145 66.83159 66.84485 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 0.877738 -0.357160 -0.360402 -0.378572 -0.847520 0.543027 0.531147 0.306059 0.270915 0.300684 -0.654680 0.396063 -0.712050 0.289959 0.271905 0.414601 -0.606434 0.373655 -0.604921 0.281745 -0.615935 0.280176 -0.00000 -1.7821 0.6716 0.8436 2.0829 -54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893 1.5499 2.7353 -4.2851 -1.8474 0.4838 -4.9893 -89.7154 -5.0963 11.7244 38.7477 -16.7580 -16.6413 -9.3284 1.6707 -0.9421 -20.2602 -1613.8288 -472.1029 -380.1388 -12.6109 121.2813 19.1116 -73.6837 -42.2689 5.4307 -350.6455 -348.1960 -138.4260 -13.2578 18.1588 -25.1915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495305 RMSD=3.239e-09 Dipole=0.2739429,0.3751193,-0.6751138 Quadrupole=-0.8353961,-0.6028957,1.4382918,1.9855419,4.0624029,-1.2536781 PG=C01 [X(B1F3H12O6)] 0 -0.5084794935 0.5807575762 0.3538586236 0 -1.3238506451 -0.0498936881 1.2801684229 0 -0.8249528113 1.9322553795 0.1897099945 0 0.8540403201 0.4511385061 0.7002697238 0 -0.7288952681 -0.100322049 -0.986347901 0 -0.7711736882 -1.1233958097 -0.9599152488 0 -0.1031555568 0.2233189897 -1.7135165516 0 0.0207589365 3.0948313366 -0.9616445351 0 -1.0767450973 -2.0058969742 2.0066789351 0 1.6805812882 -0.8330353661 1.7276681908 0 0.8371061145 0.9104340321 -2.7717801338 0 0.7990999903 1.8730788905 -2.5613920499 0 -0.7550816595 -2.6356851082 -0.832135681 0 -1.4865065026 -3.152120059 -1.1831173841 0 1.7654440556 0.6584411724 -2.7368369464 0 -0.6823660469 -2.8426595661 0.1429342259 0 -0.5825806587 -2.8090395182 1.7922724142 0 0.3369290105 -2.5896760798 2.048006019 0 0.498100757 3.3825446238 -1.7586733313 0 -0.0096006614 4.1072943337 -2.1351422257 0 1.8930880985 -1.6593846562 2.1920453869 0 2.3286786338 -1.4067765127 3.010977135 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:-.5085,.5808,.3539;-1.3239,-.0499,1.2802;-.825,1.9323,.1897;.854,.4511,.7003;-.7289,-.1003,-.9863;-.7712,-1.1234,-.9599;-.1032,.2233,-1.7135;.0208,3.0948,-.9616;-1.0767,-2.0059,2.0067;1.6806,-.833,1.7277;.8371,.9104,-2.7718;.7991,1.8731,-2.5614;-.7551,-2.6357,-.8321;-1.4865,-3.1521,-1.1831;1.7654,.6584,-2.7368;-.6824,-2.8427,.1429;-.5826,-2.809,1.7923;.3369,-2.5897,2.048;.4981,3.3825,-1.7587;-.0096,4.1073,-2.1351;1.8931,-1.6594,2.192;2.3287,-1.4068,3.011; 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 CONF59 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 46 673.2833969348 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) -0.0210002089 0.000000 1.385857 0.000000 1.397729 2.316660 0.000000 1.411829 2.308793 2.296388 0.000000 1.519410 2.343845 2.350257 2.377914 0.000000 2.167752 2.544766 3.265201 2.806545 1.024288 0.000000 2.136841 3.244517 2.657767 2.606624 1.012456 1.681608 0.000000 2.886383 4.089376 1.841855 3.231939 3.282011 4.291923 2.970900 0.000000 3.121782 2.101149 4.344401 3.386984 3.565168 3.110123 4.444900 6.002740 0.000000 2.945870 3.136906 4.036069 1.840603 3.702476 3.649454 4.017381 5.041384 3.009369 0.000000 3.418904 4.691508 3.546404 3.502338 2.581038 3.163208 1.573576 2.952051 5.916205 4.898589 0.000000 3.446527 4.791903 3.195248 3.558563 2.951245 3.742906 2.062684 2.158167 6.279532 5.147436 0.986100 0.000000 3.436990 3.386982 4.681360 3.803422 2.540184 1.517763 3.061984 5.784248 2.925572 3.966686 4.344220 5.072944 0.000000 4.153698 3.964599 5.307842 4.691351 3.150582 2.162693 3.686268 6.430031 3.414166 4.886847 4.942405 5.690014 0.961704 0.000000 3.837859 5.116817 4.110649 3.561928 3.140328 3.573069 2.174438 3.482992 6.138215 4.707814 0.962566 1.562033 4.564231 5.244960 0.000000 3.434314 3.082912 4.777272 3.676992 2.966118 2.044513 3.630719 6.080154 2.080685 3.483316 4.988995 5.634387 0.999444 1.581398 5.151947 0.000000 3.683103 2.902519 5.010671 3.726273 3.883206 3.232878 4.660000 6.542459 0.967061 3.005107 6.056449 6.541075 2.635778 3.128535 6.168426 1.652696 0.000000 3.692763 3.130217 5.025047 3.366059 4.066961 3.524977 4.717591 6.439844 1.530026 2.234682 5.977565 6.432444 3.080555 3.752522 5.956983 2.175376 0.979295 0.000000 3.650480 4.933123 2.765865 3.842686 3.772581 4.748955 3.216249 0.972568 6.759683 5.596781 2.693073 1.735928 6.216754 6.853596 3.159700 6.615344 7.218920 7.084081 0.000000 4.345166 5.538394 3.286416 4.706688 4.420537 5.414912 3.907913 1.550193 7.460870 6.494989 3.367809 2.414002 6.908063 7.469049 3.925227 7.344665 7.974244 7.903684 0.961640 0.000000 3.763601 3.710886 4.929196 2.785556 4.405412 4.161782 4.773152 6.004494 2.995720 0.971421 5.688465 6.022481 4.136621 5.004163 5.448164 3.497422 2.758706 1.818741 6.555549 7.456498 0.000000 4.365780 4.263543 5.390183 3.311461 5.199441 5.045530 5.558045 6.432161 3.600621 1.547931 6.405820 6.644423 5.078318 5.932309 6.133492 4.399298 3.453551 2.508711 7.002726 7.896523 0.961353 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:-.2845,-.4826,-.6601;.7919,-.6605,-1.5147;-1.4794,-.9796,-1.1883;-.0405,-1.073,.5989;-.4667,1.0126,-.4609;.3947,1.5461,-.3109;-1.1695,1.2472,.2291;-3.1229,-.9125,-.3596;2.8051,-.2732,-1.0547;1.5627,-1.4452,1.423;-2.372,1.4656,1.2202;-3.047,.7972,.9553;1.7146,2.2417,-.0324;1.9747,3.0015,-.5614;-2.1837,1.3111,2.1514;2.4309,1.5511,-.1267;3.3267,.1859,-.3821;3.2504,-.3928,.4042;-3.829,-.5614,.2096;-4.6177,-.5024,-.3375;2.4972,-1.4379,1.6881;2.7308,-2.3491,1.8863; 1.2086310 0.5253376 0.4862150 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= 2.35D-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 -783.549530530790 -783.549530531 1 7.811812997297e+02 -3.206020259250e+03 9.680270322640e+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 7.7043 160.93 0.0469 0.000 46 47 0.63576 46 48 -0.28993 -783.266402852 2 Singlet-A 7.7712 159.54 0.0368 0.000 45 47 0.59126 45 48 -0.30155 45 49 0.21387 3 Singlet-A 8.0109 154.77 0.0585 0.000 43 47 0.15423 43 48 0.15047 44 47 0.59412 44 48 0.28272 4 Singlet-A 8.1041 152.99 0.0625 0.000 42 47 0.26195 42 48 0.16129 43 47 0.56046 44 47 -0.18936 44 48 0.10522 5 Singlet-A 8.2544 150.20 0.0427 0.000 42 47 0.55964 43 47 -0.20755 43 48 0.24629 43 49 0.13720 6 Singlet-A 8.2830 149.69 0.0119 0.000 46 47 0.30382 46 48 0.61661 46 50 0.10331 7 Singlet-A 8.3853 147.86 0.0090 0.000 45 47 0.38017 45 48 0.49067 45 49 -0.28417 46 49 0.10862 8 Singlet-A 8.5702 144.67 0.0082 0.000 42 47 0.10011 46 49 0.67026 9 Singlet-A 8.7317 141.99 0.0021 0.000 41 47 0.10027 42 47 -0.11719 43 47 -0.12072 43 48 0.21409 44 47 -0.24108 44 48 0.35467 44 50 -0.16287 45 48 -0.23613 45 49 -0.33960 10 Singlet-A 8.7342 141.95 0.0076 0.000 43 47 -0.19655 44 47 -0.15452 44 48 0.35911 44 50 -0.11565 45 48 0.28094 45 49 0.41269 11 Singlet-A 8.8083 140.76 0.0011 0.000 41 47 0.33271 42 47 -0.23974 43 47 0.12164 43 48 0.40456 43 49 0.15533 44 48 -0.20148 45 48 0.10419 45 49 0.18279 12 Singlet-A 8.9149 139.07 0.0195 0.000 41 47 0.55023 42 48 0.23146 42 50 0.10082 43 47 -0.13802 43 48 -0.23827 43 49 -0.13048 13 Singlet-A 8.9694 138.23 0.0024 0.000 46 48 -0.13111 46 50 0.66538 46 51 -0.14522 14 Singlet-A 9.0131 137.56 0.0011 0.000 41 47 -0.21291 42 48 0.54416 42 49 0.12732 43 47 -0.10824 43 48 0.21708 43 49 -0.11393 43 50 -0.10299 44 48 -0.18788 15 Singlet-A 9.1610 135.34 0.0060 0.000 39 47 0.10021 40 47 0.67241 16 Singlet-A 9.1750 135.13 0.0023 0.000 39 47 0.15396 42 48 0.25272 42 49 -0.13687 43 48 -0.22064 43 49 0.42133 44 49 -0.26122 45 50 0.23603 17 Singlet-A 9.1885 134.93 0.0035 0.000 39 47 0.15516 42 48 -0.13819 43 49 -0.18435 44 49 0.13444 45 50 0.59969 18 Singlet-A 9.2311 134.31 0.0014 0.000 39 47 -0.20988 42 50 -0.18516 43 48 0.12730 44 48 0.14645 44 49 -0.12224 44 50 0.52928 45 50 0.12639 19 Singlet-A 9.2633 133.84 0.0117 0.000 39 47 0.55695 39 48 -0.18127 42 50 -0.11148 44 50 0.20135 45 50 -0.21485 20 Singlet-A 9.3326 132.85 0.0041 0.000 42 50 0.35403 43 49 -0.15817 43 50 0.46956 44 48 0.15622 44 49 -0.17408 PT4797.100S Fri Sep 30 03:07:34 2022 -24.65741 -24.65674 -24.65424 -19.17954 -19.15507 -19.15216 -19.14857 -19.13991 -19.12830 -6.87893 -1.21514 -1.17272 -1.16993 -1.08019 -1.04933 -1.03976 -1.03434 -1.03022 -1.01307 -0.60795 -0.60387 -0.57393 -0.56242 -0.56166 -0.55934 -0.54325 -0.52997 -0.51756 -0.50939 -0.45536 -0.44304 -0.43497 -0.42668 -0.42123 -0.41654 -0.40824 -0.40706 -0.39482 -0.38424 -0.38158 -0.37389 -0.35435 -0.34827 -0.34573 -0.33245 -0.32546 -0.01545 0.00256 0.01784 0.02503 0.05136 0.06582 0.07024 0.09405 0.10316 0.10710 0.11799 0.12927 0.13265 0.14115 0.14376 0.15252 0.15911 0.16345 0.17149 0.17671 0.17903 0.18512 0.18863 0.20086 0.20892 0.21201 0.22579 0.23016 0.23300 0.24430 0.25200 0.25629 0.25846 0.26750 0.27729 0.28298 0.28790 0.28904 0.29600 0.30676 0.31137 0.32197 0.34349 0.34810 0.35422 0.36102 0.36659 0.37547 0.38062 0.39841 0.41982 0.45118 0.46931 0.47535 0.48122 0.48796 0.49828 0.49952 0.51436 0.53729 0.54647 0.55354 0.56475 0.57185 0.58102 0.58409 0.61103 0.61930 0.64704 0.65339 0.67068 0.75648 0.91741 0.92455 0.94307 0.95076 0.95474 0.97168 0.97975 0.98790 0.99268 0.99608 1.00941 1.01633 1.03363 1.04700 1.06551 1.06880 1.08113 1.09659 1.10809 1.15570 1.21710 1.23098 1.24683 1.25349 1.27443 1.28551 1.30085 1.31656 1.32227 1.32623 1.34502 1.35148 1.35906 1.36859 1.37768 1.39343 1.40202 1.40830 1.41238 1.43529 1.44028 1.45348 1.45839 1.46245 1.49933 1.51601 1.54231 1.55352 1.56600 1.58024 1.58909 1.59522 1.62504 1.67958 1.70818 1.72355 1.73934 1.76696 1.78281 1.80262 1.86858 1.95248 1.95755 1.99847 2.00338 2.01562 2.02827 2.05776 2.07516 2.10646 2.21194 2.24032 2.24871 2.26726 2.27842 2.29462 2.31957 2.35937 2.38837 2.41107 2.46701 2.47544 2.51713 2.56842 2.64279 2.66089 2.67433 2.68365 2.69696 2.76960 2.79051 2.84334 3.07273 3.07807 3.09754 3.10429 3.11656 3.13621 3.15049 3.17033 3.17717 3.19680 3.24330 3.25183 3.28103 3.28457 3.29473 3.30737 3.34035 3.43881 3.62039 3.65610 3.68490 3.70150 3.71982 3.76819 3.78322 3.79078 3.79745 3.81342 3.83054 3.83230 3.86262 3.87228 3.87469 3.88743 3.89542 3.90793 3.91658 3.95437 3.97198 4.07658 4.24272 4.25538 4.37982 4.64529 4.65979 4.94787 4.96087 4.96770 4.97550 5.00639 5.05230 5.32267 5.35212 5.35538 5.36929 5.41004 5.50697 5.61133 5.62163 5.63667 5.64429 5.65326 5.77483 6.29266 6.32721 6.35948 6.39273 6.42606 6.44899 6.51033 6.63623 6.68459 14.53228 49.84567 49.85846 49.87114 49.89024 49.92516 49.93997 66.82145 66.83159 66.84485 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 0.877738 -0.357160 -0.360402 -0.378572 -0.847520 0.543027 0.531147 0.306059 0.270915 0.300684 -0.654680 0.396063 -0.712050 0.289959 0.271905 0.414601 -0.606434 0.373655 -0.604921 0.281745 -0.615935 0.280176 -0.00000 -1.7821 0.6716 0.8436 2.0829 -54.8221 -53.6366 -60.6571 -1.8474 0.4838 -4.9893 1.5499 2.7353 -4.2851 -1.8474 0.4838 -4.9893 -89.7154 -5.0963 11.7244 38.7477 -16.7580 -16.6413 -9.3284 1.6707 -0.9421 -20.2602 -1613.8288 -472.1029 -380.1388 -12.6109 121.2813 19.1116 -73.6837 -42.2689 5.4307 -350.6455 -348.1960 -138.4260 -13.2578 18.1588 -25.1915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5495305 RMSD=3.239e-09 PG=C01 [X(B1F3H12O6)] 0 -0.5084794935 0.5807575762 0.3538586236 0 -1.3238506451 -0.0498936881 1.2801684229 0 -0.8249528113 1.9322553795 0.1897099945 0 0.8540403201 0.4511385061 0.7002697238 0 -0.7288952681 -0.100322049 -0.986347901 0 -0.7711736882 -1.1233958097 -0.9599152488 0 -0.1031555568 0.2233189897 -1.7135165516 0 0.0207589365 3.0948313366 -0.9616445351 0 -1.0767450973 -2.0058969742 2.0066789351 0 1.6805812882 -0.8330353661 1.7276681908 0 0.8371061145 0.9104340321 -2.7717801338 0 0.7990999903 1.8730788905 -2.5613920499 0 -0.7550816595 -2.6356851082 -0.832135681 0 -1.4865065026 -3.152120059 -1.1831173841 0 1.7654440556 0.6584411724 -2.7368369464 0 -0.6823660469 -2.8426595661 0.1429342259 0 -0.5825806587 -2.8090395182 1.7922724142 0 0.3369290105 -2.5896760798 2.048006019 0 0.498100757 3.3825446238 -1.7586733313 0 -0.0096006614 4.1072943337 -2.1351422257 0 1.8930880985 -1.6593846562 2.1920453869 0 2.3286786338 -1.4067765127 3.010977135 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:-.5085,.5808,.3539;-1.3239,-.0499,1.2802;-.825,1.9323,.1897;.854,.4511,.7003;-.7289,-.1003,-.9863;-.7712,-1.1234,-.9599;-.1032,.2233,-1.7135;.0208,3.0948,-.9616;-1.0767,-2.0059,2.0067;1.6806,-.833,1.7277;.8371,.9104,-2.7718;.7991,1.8731,-2.5614;-.7551,-2.6357,-.8321;-1.4865,-3.1521,-1.1831;1.7654,.6584,-2.7368;-.6824,-2.8427,.1429;-.5826,-2.809,1.7923;.3369,-2.5897,2.048;.4981,3.3825,-1.7587;-.0096,4.1073,-2.1351;1.8931,-1.6594,2.192;2.3287,-1.4068,3.011; 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 CONF59 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 46 673.2833969348 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) -0.0210002089 0.000000 1.385857 0.000000 1.397729 2.316660 0.000000 1.411829 2.308793 2.296388 0.000000 1.519410 2.343845 2.350257 2.377914 0.000000 2.167752 2.544766 3.265201 2.806545 1.024288 0.000000 2.136841 3.244517 2.657767 2.606624 1.012456 1.681608 0.000000 2.886383 4.089376 1.841855 3.231939 3.282011 4.291923 2.970900 0.000000 3.121782 2.101149 4.344401 3.386984 3.565168 3.110123 4.444900 6.002740 0.000000 2.945870 3.136906 4.036069 1.840603 3.702476 3.649454 4.017381 5.041384 3.009369 0.000000 3.418904 4.691508 3.546404 3.502338 2.581038 3.163208 1.573576 2.952051 5.916205 4.898589 0.000000 3.446527 4.791903 3.195248 3.558563 2.951245 3.742906 2.062684 2.158167 6.279532 5.147436 0.986100 0.000000 3.436990 3.386982 4.681360 3.803422 2.540184 1.517763 3.061984 5.784248 2.925572 3.966686 4.344220 5.072944 0.000000 4.153698 3.964599 5.307842 4.691351 3.150582 2.162693 3.686268 6.430031 3.414166 4.886847 4.942405 5.690014 0.961704 0.000000 3.837859 5.116817 4.110649 3.561928 3.140328 3.573069 2.174438 3.482992 6.138215 4.707814 0.962566 1.562033 4.564231 5.244960 0.000000 3.434314 3.082912 4.777272 3.676992 2.966118 2.044513 3.630719 6.080154 2.080685 3.483316 4.988995 5.634387 0.999444 1.581398 5.151947 0.000000 3.683103 2.902519 5.010671 3.726273 3.883206 3.232878 4.660000 6.542459 0.967061 3.005107 6.056449 6.541075 2.635778 3.128535 6.168426 1.652696 0.000000 3.692763 3.130217 5.025047 3.366059 4.066961 3.524977 4.717591 6.439844 1.530026 2.234682 5.977565 6.432444 3.080555 3.752522 5.956983 2.175376 0.979295 0.000000 3.650480 4.933123 2.765865 3.842686 3.772581 4.748955 3.216249 0.972568 6.759683 5.596781 2.693073 1.735928 6.216754 6.853596 3.159700 6.615344 7.218920 7.084081 0.000000 4.345166 5.538394 3.286416 4.706688 4.420537 5.414912 3.907913 1.550193 7.460870 6.494989 3.367809 2.414002 6.908063 7.469049 3.925227 7.344665 7.974244 7.903684 0.961640 0.000000 3.763601 3.710886 4.929196 2.785556 4.405412 4.161782 4.773152 6.004494 2.995720 0.971421 5.688465 6.022481 4.136621 5.004163 5.448164 3.497422 2.758706 1.818741 6.555549 7.456498 0.000000 4.365780 4.263543 5.390183 3.311461 5.199441 5.045530 5.558045 6.432161 3.600621 1.547931 6.405820 6.644423 5.078318 5.932309 6.133492 4.399298 3.453551 2.508711 7.002726 7.896523 0.961353 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:-.2845,-.4826,-.6601;.7919,-.6605,-1.5147;-1.4794,-.9796,-1.1883;-.0405,-1.073,.5989;-.4667,1.0126,-.4609;.3947,1.5461,-.3109;-1.1695,1.2472,.2291;-3.1229,-.9125,-.3596;2.8051,-.2732,-1.0547;1.5627,-1.4452,1.423;-2.372,1.4656,1.2202;-3.047,.7972,.9553;1.7146,2.2417,-.0324;1.9747,3.0015,-.5614;-2.1837,1.3111,2.1514;2.4309,1.5511,-.1267;3.3267,.1859,-.3821;3.2504,-.3928,.4042;-3.829,-.5614,.2096;-4.6177,-.5024,-.3375;2.4972,-1.4379,1.6881;2.7308,-2.3491,1.8863; 1.2086310 0.5253376 0.4862150 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= 4.12D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554351016522 -783.591923762073 -0.037572745551 -783.592123472568 -0.000199710494 -783.592383075900 -0.000259603332 -783.592400127821 -0.000017051921 -783.592401244753 -0.000001116932 -783.592401311664 -0.000000066912 -783.592401323399 -0.000000011735 -783.592401323490 -0.000000000091 -783.592401323583 -0.000000000093 -783.592401324 10 7.810552594129e+02 -3.206217529676e+03 9.683074722136e+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. PT2329.500S Fri Sep 30 03:12:27 2022 -24.65464 -24.65303 -24.65075 -19.17615 -19.15427 -19.15087 -19.14740 -19.13827 -19.12730 -6.86692 -1.20979 -1.16815 -1.16517 -1.07652 -1.04698 -1.03725 -1.03183 -1.02725 -1.01051 -0.60403 -0.59919 -0.57133 -0.55978 -0.55901 -0.55593 -0.53985 -0.52673 -0.51324 -0.50522 -0.45390 -0.44173 -0.43243 -0.42467 -0.41974 -0.41508 -0.40676 -0.40548 -0.39323 -0.38346 -0.37956 -0.37236 -0.35382 -0.34763 -0.34526 -0.33145 -0.32508 -0.01538 0.00260 0.01702 0.02467 0.05070 0.06517 0.06895 0.09318 0.10160 0.10495 0.11600 0.12626 0.13040 0.13971 0.14282 0.15118 0.15686 0.16311 0.16787 0.17401 0.17646 0.18172 0.18559 0.19693 0.20338 0.20896 0.21926 0.22242 0.22898 0.23771 0.24172 0.24848 0.25398 0.26134 0.27161 0.27316 0.27953 0.28347 0.28730 0.29800 0.29864 0.31355 0.32656 0.33004 0.34477 0.34584 0.36177 0.36503 0.37476 0.38444 0.38828 0.41672 0.42529 0.44167 0.45095 0.45379 0.46296 0.47044 0.48167 0.48581 0.50168 0.50952 0.51835 0.52322 0.53210 0.53886 0.56218 0.56347 0.56761 0.58420 0.59202 0.61612 0.63068 0.63496 0.64570 0.64701 0.67299 0.68153 0.68904 0.69918 0.71937 0.73077 0.73720 0.74954 0.77305 0.77702 0.79262 0.79848 0.80392 0.81785 0.82879 0.83278 0.84795 0.85603 0.86668 0.87419 0.88985 0.89769 0.91780 0.93359 0.93528 0.93907 0.94479 0.96491 0.98533 0.99419 1.00137 1.00868 1.02610 1.03303 1.03691 1.04500 1.05044 1.06416 1.07563 1.08220 1.09329 1.10053 1.10853 1.12330 1.12694 1.13218 1.15442 1.15907 1.16066 1.17200 1.17398 1.19175 1.20794 1.21471 1.22320 1.23055 1.24112 1.25763 1.26674 1.27597 1.28850 1.29979 1.30653 1.31539 1.33215 1.33598 1.34678 1.37196 1.37453 1.37862 1.39858 1.40329 1.40722 1.42188 1.43138 1.43901 1.45719 1.46834 1.47844 1.49341 1.49971 1.52282 1.53510 1.55490 1.56070 1.56742 1.57358 1.59354 1.60266 1.60974 1.62888 1.64122 1.64811 1.68065 1.68799 1.70476 1.72305 1.73347 1.74866 1.77302 1.78212 1.79280 1.81026 1.82639 1.84510 1.91024 1.92206 1.93710 1.97472 2.00432 2.01897 2.08743 2.10989 2.13741 2.15515 2.18794 2.20795 2.25302 2.26490 2.31413 2.34009 2.34286 2.39062 2.50287 2.58627 2.62095 2.63370 2.66670 2.70623 2.72721 2.73306 2.74514 2.75856 2.77465 2.79057 2.80293 2.81770 2.83614 2.88568 2.91189 2.97329 3.02322 3.08219 3.12427 3.13769 3.14253 3.15661 3.18752 3.21875 3.24445 3.26194 3.30526 3.30845 3.31924 3.34020 3.35150 3.36036 3.36487 3.37734 3.39065 3.41075 3.42092 3.43175 3.43786 3.45863 3.46020 3.47718 3.49090 3.50217 3.51183 3.57202 3.61382 3.63479 3.67076 3.72585 3.73486 3.74201 3.80041 3.80538 3.85224 3.96046 3.98368 3.99470 4.01086 4.04429 4.08290 4.10756 4.11803 4.15108 4.18059 4.19317 4.22946 4.24308 4.27589 4.29590 4.31136 4.32564 4.33364 4.41343 4.60572 4.61383 4.62047 4.62326 4.63471 4.65728 4.67189 4.69384 4.70194 4.71141 4.72899 4.74147 4.74987 4.76442 4.78870 4.80669 4.82192 4.83092 4.85453 4.86074 4.90040 4.91488 4.95001 4.95567 4.98019 5.02312 5.04216 5.04440 5.06650 5.08075 5.08864 5.09558 5.11107 5.12199 5.13221 5.13894 5.14721 5.16270 5.18360 5.19536 5.21871 5.23423 5.25499 5.27241 5.27629 5.28489 5.28792 5.33150 5.34529 5.36825 5.38585 5.39698 5.41619 5.43122 5.44821 5.45930 5.46847 5.48128 5.50409 5.51827 5.53692 5.56443 5.57297 5.57599 5.59065 5.59895 5.62577 5.64681 5.67508 5.70553 5.72620 5.75020 5.75473 5.77055 5.78000 5.79426 5.82189 5.87353 5.92564 6.08584 6.42799 6.45241 6.48499 6.53251 6.56087 6.58923 6.64078 6.64465 6.64803 6.64917 6.67426 6.71296 6.73428 6.76320 6.76824 6.79305 6.86512 6.89917 6.91362 6.91904 6.94685 6.95457 6.98395 6.98450 7.00946 7.01140 7.02407 7.04540 7.05237 7.07385 7.10990 7.14027 7.18898 7.23751 7.33870 7.35789 7.44100 7.44770 7.47916 7.64400 8.03583 8.04489 14.34022 14.34680 14.36598 14.37931 14.38168 14.39004 14.39166 14.41024 14.41204 14.42266 14.42977 14.43474 14.44235 14.44933 14.45230 14.46742 14.47976 14.58885 14.64853 14.65320 14.66035 14.66340 14.68109 14.78990 14.93355 15.01558 15.02913 15.05697 15.07268 15.08558 16.00798 19.32836 19.34413 19.35951 19.36809 19.37856 19.39230 19.41516 19.42989 19.45168 19.47627 19.52256 19.58045 19.59063 19.63281 19.64384 49.97579 49.99787 50.00442 50.01324 50.04209 50.09124 66.98875 67.06780 67.07687 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 1.144405 -0.372635 -0.437936 -0.408932 -1.089241 0.611411 0.599894 0.365564 0.282312 0.367995 -0.672846 0.433621 -0.735574 0.241379 0.230383 0.477382 -0.639309 0.373460 -0.618810 0.238423 -0.630755 0.239809 -0.00000 -1.7068 0.8298 0.9249 2.1112 -53.9425 -53.4010 -60.1468 -1.6894 0.4418 -4.7169 1.8876 2.4291 -4.3167 -1.6894 0.4418 -4.7169 -85.5424 -3.8040 11.4180 37.0639 -15.5781 -14.6801 -8.5837 1.6640 -0.7493 -19.5477 -1593.7794 -471.2891 -378.2698 -10.8412 116.1550 17.8980 -70.4650 -40.0673 5.8901 -350.1237 -345.1093 -138.3817 -14.6828 17.1671 -24.3765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5924013 RMSD=2.246e-09 Dipole=0.2859303,0.3115204,-0.714932 Quadrupole=-0.9779723,-0.3624121,1.3403844,1.9269907,3.8348829,-1.3738617 PG=C01 [X(B1F3H12O6)] 0 -0.5084794935 0.5807575762 0.3538586236 0 -1.3238506451 -0.0498936881 1.2801684229 0 -0.8249528113 1.9322553795 0.1897099945 0 0.8540403201 0.4511385061 0.7002697238 0 -0.7288952681 -0.100322049 -0.986347901 0 -0.7711736882 -1.1233958097 -0.9599152488 0 -0.1031555568 0.2233189897 -1.7135165516 0 0.0207589365 3.0948313366 -0.9616445351 0 -1.0767450973 -2.0058969742 2.0066789351 0 1.6805812882 -0.8330353661 1.7276681908 0 0.8371061145 0.9104340321 -2.7717801338 0 0.7990999903 1.8730788905 -2.5613920499 0 -0.7550816595 -2.6356851082 -0.832135681 0 -1.4865065026 -3.152120059 -1.1831173841 0 1.7654440556 0.6584411724 -2.7368369464 0 -0.6823660469 -2.8426595661 0.1429342259 0 -0.5825806587 -2.8090395182 1.7922724142 0 0.3369290105 -2.5896760798 2.048006019 0 0.498100757 3.3825446238 -1.7586733313 0 -0.0096006614 4.1072943337 -2.1351422257 0 1.8930880985 -1.6593846562 2.1920453869 0 2.3286786338 -1.4067765127 3.010977135