Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF85 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,.0056,-.3675;-.3916,-.8835,.5412;-.8454,.5139,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6526,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.473,-.1277;-2.9224,2.4793,.0313;3.5269,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9788,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141275/Gau-3075.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141275/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF85 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3836 1.4185 1.366 1.5172 1.5941 1.1143 0.9645 0.9928 1.2858 0.9603 0.961 0.9621 0.9629 0.9977 1.0193 1.0419 1.5067 1.607 1.4495 0.9609 0.9606 0.9674 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 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 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.7443 111.5368 107.5705 110.8277 105.3419 110.594 121.4517 117.6705 114.8842 111.7418 112.4026 115.4608 108.0774 110.7899 107.4809 113.2777 121.5353 107.7323 124.2971 121.5184 106.7107 119.1794 117.2442 107.2009 108.4937 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 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 4 4 2 1 22 4 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.8976 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 179.8881 181.0456 180.4245 172.9644 178.4124 179.8207 176.3461 181.7764 180.5709 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 52.8228 -71.5153 168.8405 -86.0597 139.1683 155.7672 20.9952 35.9683 -98.8037 93.5978 -27.2583 -31.6664 92.874 104.4676 -130.992 -6.4845 131.0025 119.9946 -102.5184 127.8619 -82.5446 -110.3577 39.2358 -114.8309 5.3814 124.2376 -115.5501 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 308 A 298 A 464 308 643.1626199101 23 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= 298 RedAO= T EigKep= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00054 0.00106 0.00176 0.00188 0.00237 0.00253 0.00407 0.00696 0.00902 0.01093 0.01266 0.01581 0.01761 0.01978 0.02208 0.02348 0.02656 0.03132 0.03765 0.03974 0.04148 0.04532 0.05391 0.06715 0.08024 0.09577 0.10838 0.11199 0.11403 0.12125 0.12382 0.13321 0.14430 0.14833 0.15141 0.15453 0.15521 0.16031 0.16140 0.16298 0.16801 0.17496 0.20816 0.24539 0.28418 0.29568 0.38321 0.40364 0.44029 0.45082 0.47700 0.49002 0.51187 0.54518 0.54697 0.54915 0.55205 0.55276 0.55374 0.55773 0.60527 1.17370 -3.51002249e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A34 A35 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 2.63500 2.70098 2.59191 2.86836 3.09870 2.06450 1.82360 1.87215 2.52776 1.81993 1.82136 1.82107 1.82276 1.87000 1.91074 1.97378 2.93508 3.15796 2.74799 1.82085 1.82048 1.83930 1.89959 1.96613 1.90599 1.94960 1.86126 1.87788 2.11914 2.00902 2.00816 1.97482 1.96578 2.09589 1.89896 1.94708 1.88075 1.97218 2.17902 1.88297 2.21980 2.24224 1.86854 2.17221 2.15812 1.89739 1.90323 2.86734 3.08533 3.18250 3.17421 2.98323 3.13043 3.15575 3.12629 3.09959 3.12390 0.83377 -1.34811 2.88792 -2.18632 1.75296 2.04695 -0.29695 -0.04712 -2.39102 1.65628 -0.44903 0.01033 2.27517 2.35453 -1.66380 -0.97196 2.18523 1.35358 -1.77242 2.00524 -1.20383 -2.13649 0.93762 -2.25621 -0.01432 1.91396 -2.12733 -0.00000 0.00002 -0.00001 -0.00000 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00000 0.00001 0.00007 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00014 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00013 0.00001 0.00001 0.00001 0.00004 -0.00000 0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00007 -0.00004 0.00000 0.00005 0.00010 -0.00001 0.00001 -0.00005 -0.00000 0.00002 -0.00000 0.00007 -0.00018 -0.00001 -0.00034 -0.00035 -0.00034 0.00005 0.00003 0.00004 0.00003 0.00006 0.00005 0.00041 0.00034 0.00011 0.00028 0.00010 0.00027 -0.00066 -0.00009 -0.00041 0.00015 -0.00068 0.00002 -0.00063 0.00006 -0.00025 -0.00022 -0.00029 -0.00026 -0.00001 0.00004 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00003 0.00012 0.00003 -0.00001 0.00011 0.00002 -0.00015 -0.00000 -0.00006 0.00028 0.00003 -0.00025 -0.00024 -0.00025 0.00017 0.00027 0.00019 0.00029 0.00020 0.00030 0.00020 0.00022 -0.00016 -0.00014 -0.00024 -0.00023 0.00029 0.00011 0.00025 0.00007 0.00005 -0.00008 0.00003 -0.00010 -0.00012 -0.00003 -0.00009 -0.00000 -0.00003 0.00006 -0.00000 -0.00000 -0.00011 -0.00005 0.00000 0.00001 0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00018 -0.00006 0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00002 -0.00004 -0.00006 -0.00002 0.00000 0.00010 0.00003 0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00001 0.00001 0.00006 0.00003 -0.00009 -0.00000 0.00001 0.00008 0.00022 0.00003 -0.00000 0.00006 0.00001 -0.00014 -0.00001 0.00001 0.00009 0.00002 -0.00058 -0.00059 -0.00059 0.00022 0.00031 0.00023 0.00032 0.00026 0.00035 0.00061 0.00057 -0.00005 0.00014 -0.00014 0.00005 -0.00037 0.00002 -0.00016 0.00023 -0.00063 -0.00006 -0.00060 -0.00004 -0.00037 -0.00025 -0.00038 -0.00027 2.63496 2.70104 2.59191 2.86836 3.09859 2.06445 1.82360 1.87216 2.52784 1.81993 1.82137 1.82107 1.82276 1.86998 1.91074 1.97379 2.93506 3.15814 2.74793 1.82086 1.82048 1.83929 1.89959 1.96615 1.90600 1.94959 1.86122 1.87791 2.11910 2.00897 2.00813 1.97482 1.96588 2.09591 1.89898 1.94707 1.88077 1.97218 2.17904 1.88296 2.21981 2.24230 1.86857 2.17212 2.15812 1.89740 1.90331 2.86755 3.08535 3.18250 3.17427 2.98325 3.13029 3.15574 3.12630 3.09968 3.12391 0.83319 -1.34870 2.88733 -2.18610 1.75327 2.04718 -0.29663 -0.04686 -2.39067 1.65689 -0.44847 0.01028 2.27531 2.35439 -1.66376 -0.97232 2.18525 1.35342 -1.77219 2.00462 -1.20390 -2.13709 0.93758 -2.25658 -0.01457 1.91357 -2.12760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001618 0.000565 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.739927e-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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3944 1.4293 1.3716 1.5179 1.6398 1.0925 0.965 0.9907 1.3376 0.9631 0.9638 0.9637 0.9646 0.9896 1.0111 1.0445 1.5532 1.6711 1.4542 0.9636 0.9634 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.8383 112.6511 109.2051 111.7041 106.6421 107.5946 121.418 115.1086 115.0589 113.1486 112.6307 120.0854 108.8024 111.5595 107.7589 112.9976 124.8484 107.8863 127.1852 128.4708 107.0596 124.4585 123.6513 108.7125 109.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 4 4 2 1 22 4 4 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.2862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7763 182.344 181.8691 170.9266 179.3602 180.8112 179.123 177.5933 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 47.7718 -77.2412 165.4655 -125.2671 100.4374 117.2813 -17.0142 -2.6997 -136.9952 94.8979 -25.7277 0.5916 130.3579 134.9049 -95.3288 -55.6889 125.2046 77.5543 -101.5521 114.8919 -68.9746 -122.4118 53.7217 -129.2714 -0.8203 109.6617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187069011 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1544,.0057,-.3675;-.3916,-.8835,.5412;-.8454,.5138,-1.236;.8145,1.023,.2612;1.1019,-.7747,-1.2592;-2.1811,1.1748,-.6701;2.1493,-.9135,-.9052;3.1196,-3.837,1.1384;-3.6525,4.5214,-.0387;-3.4932,-.5615,2.106;3.3565,-1.0742,-.4926;3.664,-.3332,.0398;-2.9573,1.4731,-.1277;-2.9224,2.4793,.0313;3.527,-1.9142,.0181;-2.9558,.9167,.7533;-2.8883,3.9789,.1738;-2.3701,4.4485,.8326;3.8248,-3.2409,.8747;4.5777,-3.7898,.6413;-2.7969,.0771,1.9242;-1.9703,-.4178,1.837;1.0691,-.5363,-2.1932; 0.000000 1.383602 0.000000 1.418519 2.305840 0.000000 1.366026 2.273333 2.292635 0.000000 1.517215 2.341734 2.335163 2.371916 0.000000 2.629293 2.984387 1.594115 3.140729 3.863419 0.000000 2.261373 2.923861 3.333969 2.625351 1.114298 4.813450 0.000000 5.081927 4.626844 6.347345 5.450022 4.381485 7.515751 3.696538 0.000000 5.915512 6.339111 5.037274 5.681871 7.221042 3.709920 7.996972 10.821792 0.000000 4.443461 3.488898 4.397205 4.946741 5.699551 3.527421 6.405386 7.442705 5.519182 0.000000 3.381577 3.892644 4.553083 3.380541 2.400108 5.979520 1.285813 3.217017 8.980188 7.343911 0.000000 3.549354 4.123299 4.762347 3.163501 2.906313 6.078103 1.877267 3.712133 8.780966 7.452919 0.962872 0.000000 3.448726 3.547418 2.570720 3.818475 4.776016 0.992810 5.690207 8.168762 3.127925 3.068479 6.818067 6.865318 0.000000 3.967983 4.239593 3.127767 4.017277 5.333785 1.656234 6.173426 8.810651 2.169859 3.725117 7.233718 7.161787 1.019330 0.000000 3.899812 4.085391 5.156136 4.005425 2.968317 6.526686 1.936933 2.262353 9.641867 7.447886 0.997702 1.587048 7.317146 7.803681 0.000000 3.429205 3.140267 2.927996 3.803778 4.834887 1.640966 5.671218 7.723753 3.755903 2.074505 6.735034 6.774413 1.041935 1.721657 7.111984 0.000000 5.033642 5.478314 4.262290 4.738761 6.369593 3.012434 7.104775 9.905226 0.961021 4.971315 8.060726 7.845048 2.524808 1.506685 8.712520 3.117218 0.000000 5.248997 5.694739 4.699466 4.711908 6.611508 3.607014 7.224711 9.943812 1.552185 5.289847 8.065349 7.739704 3.181220 2.196554 8.713312 3.580859 0.960852 0.000000 5.055140 4.842056 6.353221 5.255352 4.248482 7.612838 3.375150 0.960310 10.816564 7.889698 2.604440 3.029426 8.320020 8.885745 1.607022 7.954629 9.883399 9.874416 0.000000 5.915172 5.757633 7.173317 6.121266 4.978402 8.488210 4.069642 1.541270 11.716546 8.815161 3.186185 3.625620 9.223161 9.794226 2.238442 8.883589 10.784877 10.778628 0.960628 0.000000 3.737278 2.936257 3.739750 4.086929 5.104987 2.883468 5.783818 7.137463 4.933249 0.962108 6.710507 6.742606 2.486847 3.060922 6.898552 1.449511 4.277348 4.525730 7.480482 8.425271 0.000000 3.090877 2.094900 3.402445 3.509233 4.376378 2.977677 4.973628 6.171373 5.544813 1.553087 5.850855 5.914590 2.899946 3.544109 5.980574 1.981573 4.789592 4.984950 6.517549 7.461702 0.967433 0.000000 2.112730 3.119432 2.384212 2.918928 0.964472 3.976396 1.722808 5.118475 7.246800 6.268803 2.900609 3.429430 4.951373 5.474888 3.581842 5.195468 6.453694 6.769880 4.931574 5.561522 5.681156 5.049231 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2677,-.3145,.2966;.322,1.0677,.2672;-.8081,-.758,1.1078;.1761,-.8395,-.9612;1.5236,-.8076,.9905;-2.2948,-.2301,.8793;2.4373,-.9483,.3684;4.8765,1.7864,-.1168;-5.4812,-1.295,-.6944;-2.4218,3.2197,.154;3.4905,-1.1071,-.3519;3.2815,-1.3663,-1.2554;-3.1154,.2681,.6262;-3.6878,-.2796,-.0152;4.1067,-.3234,-.3893;-2.8159,1.1844,.2307;-4.552,-1.1488,-.8915;-4.4351,-1.2472,-1.8401;5.1014,.9341,-.498;6.0408,.8028,-.346;-2.2322,2.3971,-.3075;-1.2705,2.2936,-.3243;1.3887,-1.5438,1.5988; 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0.000000 1.394379 0.000000 1.429295 2.296570 0.000000 1.371580 2.301870 2.318204 0.000000 1.517873 2.375010 2.364206 2.333194 0.000000 2.678644 2.948542 1.639760 3.253582 3.924887 0.000000 2.214674 3.189205 3.132367 2.417681 1.092487 4.697412 0.000000 5.913353 6.304364 7.115706 5.720303 4.872094 8.579649 4.064726 0.000000 6.045163 6.342765 5.153727 5.908500 7.386054 3.767134 7.889691 11.612121 0.000000 4.447895 3.376185 4.490593 4.994152 5.679311 3.642527 6.534737 9.465377 5.608226 0.000000 3.335283 4.332433 4.237622 3.039310 2.429111 5.745123 1.337632 3.354770 8.595944 7.633101 0.000000 3.414507 4.437609 4.334547 2.726768 2.919544 5.692623 1.926806 3.743926 8.218026 7.577440 0.964564 0.000000 3.479116 3.464228 2.607239 3.942306 4.812263 0.990700 5.594527 9.376086 3.202546 3.163922 6.629141 6.518121 0.000000 4.028153 4.167033 3.187337 4.183591 5.414054 1.655309 6.067815 9.824753 2.247688 3.752538 6.967327 6.731173 1.011120 0.000000 4.091825 4.904052 5.103404 3.832093 3.061910 6.619892 2.023753 2.392196 9.534651 8.227945 0.989561 1.588991 7.487475 7.861896 0.000000 3.425778 3.015510 2.939918 3.908061 4.819414 1.644280 5.635836 9.177065 3.842863 2.143909 6.701833 6.589890 1.044479 1.714211 7.482290 0.000000 5.187975 5.471920 4.416618 4.999055 6.572124 3.079884 7.060231 10.714945 0.963825 4.941613 7.765626 7.374313 2.563723 1.553177 8.685771 3.132557 0.000000 5.383837 5.710290 4.810110 4.948539 6.780975 3.662795 7.146923 10.605938 1.558157 5.324009 7.716966 7.217011 3.248518 2.269325 8.615483 3.665268 0.963555 0.000000 5.560221 6.149405 6.654769 5.350030 4.446895 8.173160 3.532673 0.963064 11.157866 9.425151 2.660041 3.119778 9.019050 9.436816 1.671122 8.923499 10.289836 10.195108 0.000000 6.366864 7.028620 7.373694 6.162494 5.182276 8.929079 4.246216 1.549163 11.878344 10.336950 3.291852 3.759147 9.805329 10.210422 2.354248 9.765319 11.033917 10.939169 0.963358 0.000000 3.644296 2.724079 3.694268 4.095859 4.980026 2.875343 5.784054 8.863745 5.027330 0.963671 6.841202 6.735243 2.490939 3.051933 7.486445 1.454172 4.269603 4.604131 8.762125 9.664408 0.000000 2.974285 1.860736 3.326181 3.516130 4.207146 2.966622 5.003629 7.943103 5.664404 1.574115 6.073417 6.025673 2.905126 3.560640 6.658065 1.996440 4.839294 5.116016 7.871890 8.781813 0.973318 0.000000 2.115649 2.933381 2.409706 3.102637 0.965006 3.997839 1.718621 5.389325 7.540829 6.028278 2.957812 3.572826 4.928136 5.589627 3.573101 5.059216 6.802101 7.118227 4.895900 5.520265 5.378468 4.673085 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.255,.2673;-.1808,1.5316,-.0928;-.6767,-.296,1.2065;.4237,-.5685,-.8156;1.5834,.3608,.9831;-2.2943,-.2442,.9431;2.3872,-.2443,.5573;5.9948,.7071,-1.0559;-5.1659,-2.3879,-.2188;-3.2208,2.8454,-.7493;3.3181,-1.0219,-.0067;2.9853,-1.5022,-.7742;-3.2017,-.0038,.6263;-3.6432,-.7748,.1436;4.2091,-.6505,-.2247;-3.1161,.8527,.0347;-4.3717,-1.9563,-.5533;-4.1535,-2.3554,-1.4027;5.7422,-.0618,-.5338;6.5562,-.4681,-.217;-2.7712,1.9944,-.7973;-1.8109,2.1453,-.7473;1.5365,.3062,1.9454; 1.5871032 0.3075741 0.2845013 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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 -3.92372572e-01 5.62901369e-01 -2.98169058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003739449 -0.003019128 -0.002513120 -0.005938506 -0.003101921 0.005713782 -0.004097379 0.001236149 -0.004561495 0.004309342 0.004741140 0.002340336 0.000965345 -0.000596451 -0.001880237 -0.000588244 0.000368816 -0.000500466 -0.002988922 0.000748517 -0.000302645 -0.002450369 -0.002308701 0.001829568 -0.002475875 0.002331037 -0.001112910 -0.002068388 -0.001800587 0.001828886 0.002011320 -0.000793920 0.000910770 0.001471059 0.001887877 0.001058192 0.000085052 0.000692907 0.000057159 -0.000090713 -0.002191315 -0.000517320 0.000408706 0.000894990 -0.000442999 -0.000282555 0.001173924 -0.001537425 0.000036272 -0.001195152 -0.000265640 0.002177647 0.001875451 0.001994865 -0.000260790 0.002055162 -0.000755018 0.003236692 -0.002222724 -0.000261881 -0.000211228 0.001142166 -0.000245082 0.004451679 -0.002536955 -0.000647388 -0.001439595 0.000618719 -0.000189935 0.005938506 0.002198999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.900360105746 -783.900360387299 -0.000000281553 -783.900360388525 -0.000000001226 -783.900360390295 -0.000000001769 -783.900360390416 -0.000000000121 -783.900360390 5 7.815378114585e+02 -3.121171385032e+03 9.188458432018e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT9465.200S Wed Jun 28 09:04:48 2023 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 23 B F F F O H H H H H O H O H H H O H O H O H H 0.942972 -0.370486 -0.444424 -0.323452 -0.791645 0.377337 0.604263 0.306670 0.328448 0.315749 -0.673752 0.306867 -0.643250 0.564618 0.487093 0.494835 -0.617264 0.319316 -0.600213 0.315057 -0.573214 0.334563 0.339911 1.00000 -24.79076 -24.77649 -24.76909 -19.33601 -19.31082 -19.30027 -19.29142 -19.28225 -19.27401 -7.00223 -1.34010 -1.29811 -1.29056 -1.24027 -1.20853 -1.18802 -1.17873 -1.17261 -1.15817 -0.75360 -0.74261 -0.73698 -0.72503 -0.71079 -0.70167 -0.69795 -0.68407 -0.66621 -0.64450 -0.63080 -0.59580 -0.58244 -0.56353 -0.55741 -0.55271 -0.54286 -0.53721 -0.52896 -0.52134 -0.52057 -0.50317 -0.49415 -0.49234 -0.48674 -0.48129 -0.46560 -0.13045 -0.11960 -0.10211 -0.09371 -0.07405 -0.05833 -0.04298 -0.03544 -0.02218 -0.01981 -0.01380 -0.00255 0.01031 0.01149 0.01284 0.02491 0.02949 0.03722 0.04235 0.04483 0.05075 0.06109 0.07248 0.07333 0.07824 0.07939 0.08147 0.09016 0.09614 0.10456 0.11586 0.12190 0.13107 0.13774 0.14015 0.14408 0.15389 0.15749 0.16479 0.16691 0.17836 0.18393 0.19497 0.19802 0.21286 0.22445 0.23171 0.24259 0.25489 0.25737 0.27372 0.29484 0.30400 0.32351 0.34638 0.35404 0.36113 0.37018 0.37334 0.37616 0.38638 0.39316 0.41101 0.41497 0.42102 0.44211 0.44498 0.47337 0.47684 0.48993 0.49149 0.50689 0.52446 0.63066 0.74137 0.76903 0.79418 0.79851 0.80715 0.81539 0.82896 0.83179 0.84431 0.84991 0.86293 0.86948 0.88806 0.89235 0.90255 0.91127 0.92482 0.95731 0.96614 1.00734 1.05851 1.08048 1.09625 1.11901 1.13367 1.14484 1.15618 1.16631 1.18466 1.19270 1.21626 1.22552 1.23189 1.24673 1.25237 1.25471 1.26781 1.28450 1.28748 1.30270 1.31556 1.32295 1.32594 1.33393 1.34475 1.35005 1.36541 1.38014 1.39825 1.42284 1.44313 1.45430 1.48634 1.49930 1.51182 1.54471 1.60452 1.61039 1.63540 1.72451 1.72967 1.75443 1.81286 1.83257 1.84666 1.85030 1.87751 1.88391 1.90520 1.91219 1.92270 1.93135 1.94665 1.97058 2.08111 2.09527 2.10250 2.12351 2.16594 2.18957 2.20568 2.21862 2.26682 2.27249 2.30380 2.36880 2.37994 2.43450 2.43980 2.44505 2.51915 2.55140 2.58913 2.59441 2.63786 2.68268 2.89506 2.92762 2.97490 2.98315 2.99381 2.99914 3.04772 3.04917 3.07131 3.09016 3.13913 3.14438 3.14853 3.17150 3.18515 3.20010 3.32154 3.48570 3.52969 3.53309 3.55438 3.56429 3.63775 3.64416 3.65201 3.66771 3.67596 3.68769 3.69564 3.69936 3.71129 3.72186 3.72916 3.74558 3.74996 3.76543 3.78273 3.85768 3.86599 3.95845 4.11220 4.12812 4.23521 4.51039 4.52225 4.77156 4.79456 4.80393 4.83988 4.89047 4.89160 5.14875 5.15494 5.20787 5.21906 5.33510 5.46684 5.48284 5.48596 5.53905 5.57796 5.67267 5.75697 6.16176 6.17964 6.22435 6.27135 6.28932 6.34468 6.41390 6.47035 6.50470 14.40755 49.68592 49.70981 49.72625 49.74408 49.75610 49.77732 66.69411 66.70467 66.70793 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 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955446 -0.370416 -0.443166 -0.364516 -0.709399 0.386832 0.575988 0.314247 0.331949 0.324497 -0.695268 0.313627 -0.623041 0.567974 0.505619 0.486377 -0.637724 0.321320 -0.627002 0.314181 -0.596693 0.341217 0.327951 1.00000 -1.48974453e-01 -4.57886110e-01 -3.73527598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3787 -1.1638 -0.9494 1.5490 52.6128 -38.4222 -52.4262 8.8264 1.7087 2.6325 65.3580 -25.6770 -39.6810 8.8264 1.7087 2.6325 174.4134 6.1996 6.7284 -77.4864 -64.2204 -65.8908 8.9926 -4.7069 -24.8570 -12.9281 348.7421 -333.1183 -195.7985 417.8440 -145.1958 15.9164 6.4334 27.6641 19.7706 -226.6185 -525.3891 -97.6650 8.5304 47.8020 44.5243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9003604 8.399E-9 5.454E-6 20.3734851,9.2961542,-29.6696393,-33.8652473,-2.7543529,1.0796828 C01 [X(B1F3H13O6)] 0.1939838 0.5229905 0.2454122 0.000010510 -0.000012647 0.000021329 0.000002751 0.000002617 -0.000003049 -0.000004926 0.000016158 -0.000011031 -0.000003508 -0.000001716 -0.000006326 -0.000004676 0.000000674 0.000004423 0.000002506 -0.000006198 -0.000000312 -0.000013532 0.000000857 -0.000004088 0.000003709 -0.000004344 -0.000000158 -0.000000389 -0.000001315 0.000000399 0.000001242 0.000001167 0.000000395 0.000012613 -0.000004223 0.000003558 -0.000002379 0.000001208 -0.000000265 -0.000003080 0.000003453 -0.000003582 0.000001715 0.000001415 0.000000793 -0.000002278 0.000005190 -0.000004646 -0.000000803 -0.000005758 0.000007245 0.000000319 0.000002089 -0.000000214 -0.000000390 -0.000001886 0.000000857 -0.000005183 0.000003327 0.000002581 0.000002583 -0.000001723 0.000000020 -0.000000672 -0.000000938 -0.000006625 -0.000000737 0.000001260 0.000000972 0.000004606 0.000001333 -0.000002277 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.3522,-.0758;-1.1097,-1.0582,.6268;-.7703,.4332,-1.0863;.6543,.4161,.7425;.7722,-1.3347,-.7953;-2.0778,1.3635,-.7488;1.8377,-1.2261,-.5796;4.5845,-3.7274,1.0699;-3.0633,4.9357,-.0713;-4.194,-.2509,1.7378;3.1262,-1.0254,-.2818;3.2542,-.3037,.3451;-2.8941,1.749,-.3409;-2.751,2.7099,-.0603;3.6976,-1.7871,-.0123;-3.1769,1.1303,.4517;-2.5824,4.2035,.3306;-2.0306,4.5626,1.0342;4.6957,-3.0703,.3747;5.525,-3.2701,-.073;-3.3564,.1826,1.5399;-2.6586,-.4942,1.49;.5853,-1.4505,-1.7349; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF85 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.3522,-.0758;-1.1097,-1.0582,.6268;-.7703,.4332,-1.0863;.6543,.4161,.7425;.7722,-1.3347,-.7953;-2.0778,1.3635,-.7488;1.8377,-1.2261,-.5796;4.5845,-3.7274,1.0699;-3.0633,4.9357,-.0713;-4.194,-.2509,1.7378;3.1262,-1.0254,-.2818;3.2542,-.3037,.3451;-2.8941,1.749,-.3409;-2.751,2.7099,-.0603;3.6976,-1.7871,-.0123;-3.1769,1.1303,.4517;-2.5824,4.2035,.3306;-2.0306,4.5626,1.0342;4.6957,-3.0703,.3747;5.525,-3.2701,-.073;-3.3564,.1826,1.5399;-2.6586,-.4942,1.49;.5853,-1.4505,-1.7349; Optimization basicity/ CONF85 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/gas/CONF85/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 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3944 1.4293 1.3716 1.5179 1.6398 1.0925 0.965 0.9907 1.3376 0.9631 0.9638 0.9637 0.9646 0.9896 1.0111 1.0445 1.5532 1.6711 1.4542 0.9636 0.9634 0.9733 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 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 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.8383 112.6511 109.2051 111.7041 106.6421 107.5946 121.418 115.1086 115.0589 113.1486 112.6307 120.0854 108.8024 111.5595 107.7589 112.9976 124.8484 107.8863 127.1852 128.4708 107.0596 124.4585 123.6513 108.7125 109.0473 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 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 4 4 2 1 22 4 4 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.2862 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 176.7763 182.344 181.8691 170.9266 179.3602 180.8112 179.123 177.5933 178.986 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 47.7718 -77.2412 165.4655 -125.2671 100.4374 117.2813 -17.0142 -2.6997 -136.9952 94.8979 -25.7277 0.5916 130.3579 134.9049 -95.3288 -55.6889 125.2046 77.5543 -101.5521 114.8919 -68.9746 -122.4118 53.7217 -129.2714 -0.8203 109.6617 -121.8872 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. 0.00031 0.00045 0.00047 0.00056 0.00098 0.00115 0.00147 0.00186 0.00423 0.00542 0.00593 0.00974 0.01078 0.01139 0.01429 0.01486 0.01612 0.01919 0.02124 0.02142 0.02294 0.02320 0.02610 0.02776 0.02879 0.03100 0.03681 0.03968 0.04232 0.04612 0.05050 0.05227 0.07415 0.07723 0.08036 0.08362 0.08881 0.09101 0.10350 0.10374 0.10388 0.10651 0.12782 0.15580 0.18925 0.25799 0.27928 0.29057 0.30703 0.33737 0.39604 0.41423 0.43435 0.45004 0.49184 0.52922 0.53207 0.53391 0.53493 0.53554 0.53807 0.53988 1.03594 Angle between quadratic step and forces= 74.25 degrees. 1 2 3 0.00274949 0.00000408 0.00000000 0.00000117 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 R22 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 A34 A35 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 2.63500 2.70098 2.59191 2.86836 3.09870 2.06450 1.82360 1.87215 2.52776 1.81993 1.82136 1.82107 1.82276 1.87000 1.91074 1.97378 2.93508 3.15796 2.74799 1.82085 1.82048 1.83930 1.89959 1.96613 1.90599 1.94960 1.86126 1.87788 2.11914 2.00902 2.00816 1.97482 1.96578 2.09589 1.89896 1.94708 1.88075 1.97218 2.17902 1.88297 2.21980 2.24224 1.86854 2.17221 2.15812 1.89739 1.90323 2.86734 3.08533 3.18250 3.17421 2.98323 3.13043 3.15575 3.12629 3.09959 3.12390 0.83377 -1.34811 2.88792 -2.18632 1.75296 2.04695 -0.29695 -0.04712 -2.39102 1.65628 -0.44903 0.01033 2.27517 2.35453 -1.66380 -0.97196 2.18523 1.35358 -1.77242 2.00524 -1.20383 -2.13649 0.93762 -2.25621 -0.01432 1.91396 -2.12733 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00012 -0.00012 0.00014 -0.00047 -0.00029 0.00001 0.00004 0.00057 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00000 -0.00001 0.00001 0.00036 -0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00008 -0.00004 0.00006 -0.00016 0.00005 0.00025 -0.00016 -0.00009 -0.00027 -0.00003 0.00025 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00022 -0.00005 -0.00016 0.00019 0.00003 -0.00002 0.00081 0.00000 0.00000 0.00013 -0.00001 -0.00021 0.00013 -0.00006 0.00026 -0.00005 -0.00298 -0.00312 -0.00312 0.00070 0.00141 0.00082 0.00153 0.00081 0.00152 0.00255 0.00232 -0.00060 -0.00036 -0.00127 -0.00104 0.00074 0.00027 0.00091 0.00043 -0.00022 -0.00003 -0.00016 0.00004 -0.00110 -0.00086 -0.00111 -0.00087 -0.00005 0.00012 -0.00012 0.00014 -0.00047 -0.00029 0.00001 0.00004 0.00057 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 -0.00000 -0.00001 0.00001 0.00036 -0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00008 -0.00004 0.00006 -0.00016 0.00005 0.00025 -0.00016 -0.00009 -0.00027 -0.00003 0.00025 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00022 -0.00005 -0.00016 0.00019 0.00003 -0.00002 0.00081 0.00000 0.00000 0.00013 -0.00001 -0.00021 0.00013 -0.00006 0.00026 -0.00005 -0.00298 -0.00312 -0.00312 0.00070 0.00141 0.00082 0.00153 0.00081 0.00152 0.00255 0.00232 -0.00060 -0.00036 -0.00127 -0.00104 0.00074 0.00027 0.00091 0.00043 -0.00022 -0.00003 -0.00016 0.00004 -0.00110 -0.00086 -0.00111 -0.00087 2.63494 2.70109 2.59179 2.86850 3.09822 2.06421 1.82361 1.87219 2.52833 1.81993 1.82136 1.82107 1.82276 1.86995 1.91074 1.97377 2.93509 3.15832 2.74798 1.82085 1.82049 1.83927 1.89959 1.96621 1.90594 1.94966 1.86109 1.87793 2.11940 2.00886 2.00806 1.97454 1.96575 2.09614 1.89894 1.94704 1.88081 1.97219 2.17900 1.88298 2.21982 2.24246 1.86849 2.17205 2.15831 1.89742 1.90322 2.86815 3.08533 3.18251 3.17434 2.98322 3.13021 3.15588 3.12622 3.09984 3.12385 0.83080 -1.35123 2.88480 -2.18562 1.75438 2.04776 -0.29543 -0.04631 -2.38950 1.65883 -0.44671 0.00973 2.27481 2.35326 -1.66484 -0.97121 2.18550 1.35449 -1.77199 2.00502 -1.20386 -2.13665 0.93766 -2.25732 -0.01518 1.91285 -2.12820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008907 0.002749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.776800e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 636.9059227044 23 23 23 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) -0.0185527231 0.000000 1.394379 0.000000 1.429295 2.296570 0.000000 1.371580 2.301870 2.318204 0.000000 1.517873 2.375010 2.364206 2.333194 0.000000 2.678644 2.948542 1.639760 3.253582 3.924887 0.000000 2.214674 3.189205 3.132367 2.417681 1.092487 4.697412 0.000000 5.913353 6.304364 7.115706 5.720303 4.872094 8.579649 4.064726 0.000000 6.045163 6.342765 5.153727 5.908500 7.386054 3.767134 7.889691 11.612121 0.000000 4.447895 3.376185 4.490593 4.994152 5.679311 3.642527 6.534737 9.465377 5.608226 0.000000 3.335283 4.332433 4.237622 3.039310 2.429111 5.745123 1.337632 3.354770 8.595944 7.633101 0.000000 3.414507 4.437609 4.334547 2.726768 2.919544 5.692623 1.926806 3.743926 8.218026 7.577440 0.964564 0.000000 3.479116 3.464228 2.607239 3.942306 4.812263 0.990700 5.594527 9.376086 3.202546 3.163922 6.629141 6.518121 0.000000 4.028153 4.167033 3.187337 4.183591 5.414054 1.655309 6.067815 9.824753 2.247688 3.752538 6.967327 6.731173 1.011120 0.000000 4.091825 4.904052 5.103404 3.832093 3.061910 6.619892 2.023753 2.392196 9.534651 8.227945 0.989561 1.588991 7.487475 7.861896 0.000000 3.425778 3.015510 2.939918 3.908061 4.819414 1.644280 5.635836 9.177065 3.842863 2.143909 6.701833 6.589890 1.044479 1.714211 7.482290 0.000000 5.187975 5.471920 4.416618 4.999055 6.572124 3.079884 7.060231 10.714945 0.963825 4.941613 7.765626 7.374313 2.563723 1.553177 8.685771 3.132557 0.000000 5.383837 5.710290 4.810110 4.948539 6.780975 3.662795 7.146923 10.605938 1.558157 5.324009 7.716966 7.217011 3.248518 2.269325 8.615483 3.665268 0.963555 0.000000 5.560221 6.149405 6.654769 5.350030 4.446895 8.173160 3.532673 0.963064 11.157866 9.425151 2.660041 3.119778 9.019050 9.436816 1.671122 8.923499 10.289836 10.195108 0.000000 6.366864 7.028620 7.373694 6.162494 5.182276 8.929079 4.246216 1.549163 11.878344 10.336950 3.291852 3.759147 9.805329 10.210422 2.354248 9.765319 11.033917 10.939169 0.963358 0.000000 3.644296 2.724079 3.694268 4.095859 4.980026 2.875343 5.784054 8.863745 5.027330 0.963671 6.841202 6.735243 2.490939 3.051933 7.486445 1.454172 4.269603 4.604131 8.762125 9.664408 0.000000 2.974285 1.860736 3.326181 3.516130 4.207146 2.966622 5.003629 7.943103 5.664404 1.574115 6.073417 6.025673 2.905126 3.560640 6.658065 1.996440 4.839294 5.116016 7.871890 8.781813 0.973318 0.000000 2.115649 2.933381 2.409706 3.102637 0.965006 3.997839 1.718621 5.389325 7.540829 6.028278 2.957812 3.572826 4.928136 5.589627 3.573101 5.059216 6.802101 7.118227 4.895900 5.520265 5.378468 4.673085 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.255,.2673;-.1808,1.5316,-.0928;-.6767,-.296,1.2065;.4237,-.5685,-.8156;1.5834,.3608,.9831;-2.2943,-.2442,.9431;2.3872,-.2443,.5573;5.9948,.7071,-1.0559;-5.1659,-2.3879,-.2188;-3.2208,2.8454,-.7493;3.3181,-1.0219,-.0067;2.9853,-1.5022,-.7742;-3.2017,-.0038,.6263;-3.6432,-.7748,.1436;4.2091,-.6505,-.2247;-3.1161,.8527,.0347;-4.3717,-1.9563,-.5533;-4.1535,-2.3554,-1.4027;5.7422,-.0618,-.5338;6.5562,-.4681,-.217;-2.7712,1.9944,-.7973;-1.8109,2.1453,-.7473;1.5365,.3062,1.9454; 1.5871032 0.3075741 0.2845013 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= 298 RedAO= T EigKep= 2.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360390425 -783.900360390 1 7.815378380536e+02 -3.121171383923e+03 9.188458154980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.80D+01 1.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.81D+00 2.04D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.01D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 8.14D-05 8.59D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.31D-07 4.30D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.29D-10 1.18D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.31D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.746 0.160 60.941 -0.722 0.080 55.340 75.966 0.265 72.011 -1.314 0.262 68.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2826.400S Wed Jun 28 09:10:53 2023 -24.79076 -24.77649 -24.76909 -19.33601 -19.31082 -19.30027 -19.29142 -19.28225 -19.27401 -7.00223 -1.34010 -1.29811 -1.29056 -1.24027 -1.20853 -1.18802 -1.17873 -1.17261 -1.15817 -0.75360 -0.74261 -0.73698 -0.72503 -0.71079 -0.70167 -0.69795 -0.68407 -0.66621 -0.64450 -0.63080 -0.59580 -0.58244 -0.56353 -0.55741 -0.55271 -0.54286 -0.53721 -0.52896 -0.52134 -0.52057 -0.50317 -0.49415 -0.49234 -0.48674 -0.48129 -0.46560 -0.13045 -0.11960 -0.10211 -0.09371 -0.07405 -0.05833 -0.04298 -0.03544 -0.02218 -0.01981 -0.01380 -0.00255 0.01031 0.01149 0.01284 0.02491 0.02949 0.03722 0.04235 0.04483 0.05075 0.06109 0.07248 0.07333 0.07824 0.07939 0.08147 0.09016 0.09614 0.10456 0.11586 0.12190 0.13107 0.13774 0.14015 0.14408 0.15389 0.15749 0.16479 0.16691 0.17836 0.18393 0.19497 0.19802 0.21286 0.22445 0.23171 0.24259 0.25489 0.25737 0.27372 0.29484 0.30400 0.32351 0.34638 0.35404 0.36113 0.37018 0.37334 0.37616 0.38638 0.39316 0.41101 0.41497 0.42102 0.44211 0.44498 0.47337 0.47684 0.48993 0.49149 0.50689 0.52446 0.63066 0.74137 0.76903 0.79418 0.79851 0.80715 0.81539 0.82896 0.83179 0.84431 0.84991 0.86293 0.86948 0.88806 0.89235 0.90255 0.91127 0.92482 0.95731 0.96614 1.00734 1.05851 1.08048 1.09625 1.11901 1.13367 1.14484 1.15618 1.16631 1.18466 1.19270 1.21626 1.22552 1.23188 1.24673 1.25237 1.25471 1.26781 1.28450 1.28748 1.30270 1.31556 1.32295 1.32594 1.33393 1.34475 1.35005 1.36541 1.38014 1.39825 1.42284 1.44313 1.45430 1.48634 1.49930 1.51182 1.54471 1.60452 1.61039 1.63540 1.72451 1.72967 1.75443 1.81286 1.83257 1.84666 1.85030 1.87751 1.88391 1.90520 1.91219 1.92270 1.93135 1.94665 1.97058 2.08111 2.09527 2.10250 2.12351 2.16594 2.18957 2.20568 2.21862 2.26682 2.27249 2.30380 2.36880 2.37994 2.43450 2.43980 2.44505 2.51915 2.55140 2.58913 2.59441 2.63786 2.68268 2.89506 2.92762 2.97490 2.98315 2.99381 2.99914 3.04772 3.04917 3.07131 3.09016 3.13913 3.14438 3.14853 3.17150 3.18515 3.20010 3.32154 3.48570 3.52969 3.53309 3.55438 3.56429 3.63775 3.64416 3.65201 3.66771 3.67596 3.68769 3.69564 3.69936 3.71129 3.72186 3.72916 3.74558 3.74996 3.76543 3.78273 3.85768 3.86599 3.95845 4.11220 4.12812 4.23521 4.51039 4.52225 4.77156 4.79456 4.80393 4.83988 4.89047 4.89160 5.14875 5.15494 5.20787 5.21906 5.33510 5.46684 5.48284 5.48596 5.53905 5.57796 5.67267 5.75697 6.16176 6.17964 6.22435 6.27135 6.28932 6.34468 6.41390 6.47035 6.50470 14.40755 49.68592 49.70981 49.72625 49.74408 49.75609 49.77732 66.69411 66.70467 66.70793 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 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955446 -0.370416 -0.443166 -0.364516 -0.709401 0.386832 0.575988 0.314248 0.331949 0.324497 -0.695269 0.313627 -0.623040 0.567974 0.505619 0.486377 -0.637724 0.321320 -0.627003 0.314182 -0.596693 0.341217 0.327952 1.00000 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 0.955446 -0.370416 -0.443166 -0.364516 0.194539 0.123978 0.818143 0.015545 0.001427 0.069020 1.00000 -1.48974490e-01 -4.57886072e-01 -3.73528093e-01 7.27456571e+01 1.60175911e-01 6.09408265e+01 -7.22264990e-01 7.95333619e-02 5.53397357e+01 -2.3828 -1.5009 -0.0011 -0.0006 -0.0001 1.5892 11.8728 14.1812 26.4952 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 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9003604 7.039E-9 5.426E-6 0.1715656 0.1919237 -783.7084367 -783.7074925 -783.7824645 20.3734972,9.2961463,-29.6696435,-33.8652499,-2.7543444,1.0796806 C01 [X(B1F3H13O6)] 0.1939838 0.5229906 0.2454127 2.2260791 -0.197951 -0.1198983 -0.1904301 1.808132 0.0203327 -0.1189367 -0.0224178 1.7582987 -0.9980791 -0.0849856 0.2935762 -0.1532497 -0.5799847 0.1299989 0.3551878 0.100625 -0.6237987 -0.8938932 0.3857027 -0.087735 0.4214255 -0.7870749 0.1538136 -0.1713613 0.2182269 -0.6893748 -0.7348129 -0.0946938 -0.1520578 -0.1279065 -0.6135249 -0.1923377 -0.1613796 -0.1817294 -0.6234902 -1.528756 0.2754529 -0.0055992 0.2360893 -0.7431484 -0.2041902 0.0119226 -0.1640786 -0.5885388 0.7893504 -0.3667385 -0.1186374 -0.3360754 0.5042908 0.0895792 -0.1788895 0.13597 0.3990013 1.8323132 -0.0921461 0.3190191 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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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.3522,-.0758;-1.1097,-1.0582,.6268;-.7703,.4332,-1.0863;.6543,.4161,.7425;.7722,-1.3347,-.7953;-2.0778,1.3635,-.7488;1.8377,-1.2261,-.5796;4.5845,-3.7274,1.0699;-3.0633,4.9357,-.0713;-4.194,-.2509,1.7378;3.1262,-1.0254,-.2818;3.2542,-.3037,.3451;-2.8941,1.749,-.3409;-2.751,2.7099,-.0603;3.6976,-1.7871,-.0123;-3.1769,1.1303,.4517;-2.5824,4.2035,.3306;-2.0306,4.5626,1.0342;4.6957,-3.0703,.3747;5.525,-3.2701,-.073;-3.3564,.1826,1.5399;-2.6586,-.4942,1.49;.5853,-1.4505,-1.7349; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF85 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 636.9059227044 23 23 23 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) -0.0185527231 0.000000 1.394379 0.000000 1.429295 2.296570 0.000000 1.371580 2.301870 2.318204 0.000000 1.517873 2.375010 2.364206 2.333194 0.000000 2.678644 2.948542 1.639760 3.253582 3.924887 0.000000 2.214674 3.189205 3.132367 2.417681 1.092487 4.697412 0.000000 5.913353 6.304364 7.115706 5.720303 4.872094 8.579649 4.064726 0.000000 6.045163 6.342765 5.153727 5.908500 7.386054 3.767134 7.889691 11.612121 0.000000 4.447895 3.376185 4.490593 4.994152 5.679311 3.642527 6.534737 9.465377 5.608226 0.000000 3.335283 4.332433 4.237622 3.039310 2.429111 5.745123 1.337632 3.354770 8.595944 7.633101 0.000000 3.414507 4.437609 4.334547 2.726768 2.919544 5.692623 1.926806 3.743926 8.218026 7.577440 0.964564 0.000000 3.479116 3.464228 2.607239 3.942306 4.812263 0.990700 5.594527 9.376086 3.202546 3.163922 6.629141 6.518121 0.000000 4.028153 4.167033 3.187337 4.183591 5.414054 1.655309 6.067815 9.824753 2.247688 3.752538 6.967327 6.731173 1.011120 0.000000 4.091825 4.904052 5.103404 3.832093 3.061910 6.619892 2.023753 2.392196 9.534651 8.227945 0.989561 1.588991 7.487475 7.861896 0.000000 3.425778 3.015510 2.939918 3.908061 4.819414 1.644280 5.635836 9.177065 3.842863 2.143909 6.701833 6.589890 1.044479 1.714211 7.482290 0.000000 5.187975 5.471920 4.416618 4.999055 6.572124 3.079884 7.060231 10.714945 0.963825 4.941613 7.765626 7.374313 2.563723 1.553177 8.685771 3.132557 0.000000 5.383837 5.710290 4.810110 4.948539 6.780975 3.662795 7.146923 10.605938 1.558157 5.324009 7.716966 7.217011 3.248518 2.269325 8.615483 3.665268 0.963555 0.000000 5.560221 6.149405 6.654769 5.350030 4.446895 8.173160 3.532673 0.963064 11.157866 9.425151 2.660041 3.119778 9.019050 9.436816 1.671122 8.923499 10.289836 10.195108 0.000000 6.366864 7.028620 7.373694 6.162494 5.182276 8.929079 4.246216 1.549163 11.878344 10.336950 3.291852 3.759147 9.805329 10.210422 2.354248 9.765319 11.033917 10.939169 0.963358 0.000000 3.644296 2.724079 3.694268 4.095859 4.980026 2.875343 5.784054 8.863745 5.027330 0.963671 6.841202 6.735243 2.490939 3.051933 7.486445 1.454172 4.269603 4.604131 8.762125 9.664408 0.000000 2.974285 1.860736 3.326181 3.516130 4.207146 2.966622 5.003629 7.943103 5.664404 1.574115 6.073417 6.025673 2.905126 3.560640 6.658065 1.996440 4.839294 5.116016 7.871890 8.781813 0.973318 0.000000 2.115649 2.933381 2.409706 3.102637 0.965006 3.997839 1.718621 5.389325 7.540829 6.028278 2.957812 3.572826 4.928136 5.589627 3.573101 5.059216 6.802101 7.118227 4.895900 5.520265 5.378468 4.673085 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.255,.2673;-.1808,1.5316,-.0928;-.6767,-.296,1.2065;.4237,-.5685,-.8156;1.5834,.3608,.9831;-2.2943,-.2442,.9431;2.3872,-.2443,.5573;5.9948,.7071,-1.0559;-5.1659,-2.3879,-.2188;-3.2208,2.8454,-.7493;3.3181,-1.0219,-.0067;2.9853,-1.5022,-.7742;-3.2017,-.0038,.6263;-3.6432,-.7748,.1436;4.2091,-.6505,-.2247;-3.1161,.8527,.0347;-4.3717,-1.9563,-.5533;-4.1535,-2.3554,-1.4027;5.7422,-.0618,-.5338;6.5562,-.4681,-.217;-2.7712,1.9944,-.7973;-1.8109,2.1453,-.7473;1.5365,.3062,1.9454; 1.5871032 0.3075741 0.2845013 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= 298 RedAO= T EigKep= 2.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360390416 -783.900360390398 0.000000000018 -783.900360390 2 7.815378212983e+02 -3.121171354214e+03 9.188458025437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT58.600S Wed Jun 28 09:11:01 2023 -24.79076 -24.77649 -24.76909 -19.33601 -19.31082 -19.30027 -19.29142 -19.28225 -19.27401 -7.00223 -1.34010 -1.29811 -1.29056 -1.24027 -1.20853 -1.18802 -1.17873 -1.17261 -1.15817 -0.75360 -0.74261 -0.73698 -0.72503 -0.71079 -0.70167 -0.69795 -0.68407 -0.66621 -0.64450 -0.63080 -0.59580 -0.58244 -0.56353 -0.55741 -0.55271 -0.54286 -0.53721 -0.52896 -0.52134 -0.52057 -0.50317 -0.49415 -0.49234 -0.48674 -0.48129 -0.46560 -0.13045 -0.11960 -0.10211 -0.09371 -0.07405 -0.05833 -0.04298 -0.03544 -0.02218 -0.01981 -0.01380 -0.00255 0.01031 0.01149 0.01284 0.02491 0.02949 0.03722 0.04235 0.04483 0.05075 0.06109 0.07248 0.07333 0.07824 0.07939 0.08147 0.09016 0.09614 0.10456 0.11586 0.12190 0.13107 0.13774 0.14015 0.14408 0.15389 0.15749 0.16479 0.16691 0.17836 0.18393 0.19497 0.19802 0.21286 0.22445 0.23171 0.24259 0.25489 0.25737 0.27372 0.29484 0.30400 0.32351 0.34638 0.35404 0.36113 0.37018 0.37334 0.37616 0.38638 0.39316 0.41101 0.41497 0.42102 0.44211 0.44498 0.47337 0.47684 0.48993 0.49149 0.50689 0.52446 0.63066 0.74137 0.76903 0.79418 0.79851 0.80715 0.81539 0.82896 0.83179 0.84431 0.84991 0.86293 0.86948 0.88806 0.89235 0.90255 0.91127 0.92482 0.95731 0.96614 1.00734 1.05851 1.08048 1.09625 1.11901 1.13367 1.14484 1.15618 1.16631 1.18466 1.19270 1.21626 1.22552 1.23188 1.24673 1.25237 1.25471 1.26781 1.28450 1.28748 1.30270 1.31556 1.32295 1.32594 1.33393 1.34475 1.35005 1.36541 1.38014 1.39825 1.42284 1.44313 1.45430 1.48634 1.49930 1.51182 1.54471 1.60452 1.61039 1.63540 1.72451 1.72967 1.75443 1.81286 1.83257 1.84666 1.85030 1.87751 1.88391 1.90520 1.91219 1.92270 1.93135 1.94665 1.97058 2.08111 2.09527 2.10250 2.12351 2.16594 2.18957 2.20568 2.21862 2.26682 2.27249 2.30380 2.36880 2.37994 2.43450 2.43980 2.44505 2.51915 2.55140 2.58913 2.59441 2.63786 2.68268 2.89506 2.92762 2.97490 2.98315 2.99381 2.99914 3.04772 3.04917 3.07131 3.09016 3.13913 3.14438 3.14853 3.17150 3.18515 3.20010 3.32154 3.48570 3.52969 3.53309 3.55438 3.56429 3.63775 3.64416 3.65201 3.66771 3.67596 3.68769 3.69564 3.69936 3.71129 3.72186 3.72916 3.74558 3.74996 3.76543 3.78273 3.85768 3.86599 3.95845 4.11220 4.12812 4.23521 4.51039 4.52225 4.77156 4.79456 4.80393 4.83988 4.89047 4.89160 5.14875 5.15494 5.20787 5.21906 5.33510 5.46684 5.48284 5.48596 5.53905 5.57796 5.67267 5.75697 6.16176 6.17964 6.22435 6.27135 6.28932 6.34468 6.41390 6.47035 6.50470 14.40755 49.68592 49.70981 49.72625 49.74408 49.75610 49.77732 66.69411 66.70467 66.70793 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 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955446 -0.370416 -0.443166 -0.364516 -0.709400 0.386832 0.575988 0.314248 0.331949 0.324497 -0.695268 0.313627 -0.623041 0.567974 0.505619 0.486377 -0.637724 0.321320 -0.627003 0.314182 -0.596693 0.341217 0.327951 1.00000 -0.3787 -1.1638 -0.9494 1.5490 52.6128 -38.4222 -52.4261 8.8264 1.7087 2.6325 65.3580 -25.6770 -39.6810 8.8264 1.7087 2.6325 174.4135 6.1996 6.7284 -77.4864 -64.2203 -65.8908 8.9926 -4.7069 -24.8570 -12.9281 348.7432 -333.1183 -195.7984 417.8440 -145.1959 15.9163 6.4334 27.6641 19.7706 -226.6184 -525.3889 -97.6649 8.5304 47.8020 44.5243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9003604 RMSD=6.376e-09 Dipole=0.1939838,0.5229905,0.2454125 Quadrupole=20.3734898,9.2961508,-29.6696405,-33.8652473,-2.7543492,1.0796824 PG=C01 [X(B1F3H13O6)] 0 -0.1339064803 -0.3522252375 -0.0758426663 0 -1.1097123392 -1.0581596431 0.6268332151 0 -0.7702647595 0.4332233136 -1.0862888717 0 0.6543265474 0.4160862346 0.7424584856 0 0.7722384646 -1.3346798093 -0.7953027951 0 -2.0777627182 1.3634814855 -0.7488243655 0 1.837708521 -1.2261388592 -0.5796180334 0 4.5844772353 -3.7274111011 1.0698964633 0 -3.063345494 4.9357200768 -0.0712995795 0 -4.1939624839 -0.2508891548 1.7378411842 0 3.1262320831 -1.025408353 -0.2818367412 0 3.2542026423 -0.3036612101 0.345131206 0 -2.8941095304 1.7490314203 -0.3408844909 0 -2.751042118 2.7098613782 -0.0603457615 0 3.697562521 -1.7870922667 -0.0122992145 0 -3.176897413 1.1303025777 0.4516701508 0 -2.5823573702 4.2035384854 0.3305941121 0 -2.0306388628 4.5626359209 1.0342228837 0 4.6957143083 -3.0702809662 0.3746994224 0 5.5249554347 -3.2701401841 -0.073043404 0 -3.3563618607 0.1825945392 1.5399063536 0 -2.6586328207 -0.4941885486 1.4900363558 0 0.5852655214 -1.4505262594 -1.7349079651 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.3522,-.0758;-1.1097,-1.0582,.6268;-.7703,.4332,-1.0863;.6543,.4161,.7425;.7722,-1.3347,-.7953;-2.0778,1.3635,-.7488;1.8377,-1.2261,-.5796;4.5845,-3.7274,1.0699;-3.0633,4.9357,-.0713;-4.194,-.2509,1.7378;3.1262,-1.0254,-.2818;3.2542,-.3037,.3451;-2.8941,1.749,-.3409;-2.751,2.7099,-.0603;3.6976,-1.7871,-.0123;-3.1769,1.1303,.4517;-2.5824,4.2035,.3306;-2.0306,4.5626,1.0342;4.6957,-3.0703,.3747;5.525,-3.2701,-.073;-3.3564,.1826,1.5399;-2.6586,-.4942,1.49;.5853,-1.4505,-1.7349; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF85 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 636.9059227044 23 23 23 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) -0.0185527231 0.000000 1.394379 0.000000 1.429295 2.296570 0.000000 1.371580 2.301870 2.318204 0.000000 1.517873 2.375010 2.364206 2.333194 0.000000 2.678644 2.948542 1.639760 3.253582 3.924887 0.000000 2.214674 3.189205 3.132367 2.417681 1.092487 4.697412 0.000000 5.913353 6.304364 7.115706 5.720303 4.872094 8.579649 4.064726 0.000000 6.045163 6.342765 5.153727 5.908500 7.386054 3.767134 7.889691 11.612121 0.000000 4.447895 3.376185 4.490593 4.994152 5.679311 3.642527 6.534737 9.465377 5.608226 0.000000 3.335283 4.332433 4.237622 3.039310 2.429111 5.745123 1.337632 3.354770 8.595944 7.633101 0.000000 3.414507 4.437609 4.334547 2.726768 2.919544 5.692623 1.926806 3.743926 8.218026 7.577440 0.964564 0.000000 3.479116 3.464228 2.607239 3.942306 4.812263 0.990700 5.594527 9.376086 3.202546 3.163922 6.629141 6.518121 0.000000 4.028153 4.167033 3.187337 4.183591 5.414054 1.655309 6.067815 9.824753 2.247688 3.752538 6.967327 6.731173 1.011120 0.000000 4.091825 4.904052 5.103404 3.832093 3.061910 6.619892 2.023753 2.392196 9.534651 8.227945 0.989561 1.588991 7.487475 7.861896 0.000000 3.425778 3.015510 2.939918 3.908061 4.819414 1.644280 5.635836 9.177065 3.842863 2.143909 6.701833 6.589890 1.044479 1.714211 7.482290 0.000000 5.187975 5.471920 4.416618 4.999055 6.572124 3.079884 7.060231 10.714945 0.963825 4.941613 7.765626 7.374313 2.563723 1.553177 8.685771 3.132557 0.000000 5.383837 5.710290 4.810110 4.948539 6.780975 3.662795 7.146923 10.605938 1.558157 5.324009 7.716966 7.217011 3.248518 2.269325 8.615483 3.665268 0.963555 0.000000 5.560221 6.149405 6.654769 5.350030 4.446895 8.173160 3.532673 0.963064 11.157866 9.425151 2.660041 3.119778 9.019050 9.436816 1.671122 8.923499 10.289836 10.195108 0.000000 6.366864 7.028620 7.373694 6.162494 5.182276 8.929079 4.246216 1.549163 11.878344 10.336950 3.291852 3.759147 9.805329 10.210422 2.354248 9.765319 11.033917 10.939169 0.963358 0.000000 3.644296 2.724079 3.694268 4.095859 4.980026 2.875343 5.784054 8.863745 5.027330 0.963671 6.841202 6.735243 2.490939 3.051933 7.486445 1.454172 4.269603 4.604131 8.762125 9.664408 0.000000 2.974285 1.860736 3.326181 3.516130 4.207146 2.966622 5.003629 7.943103 5.664404 1.574115 6.073417 6.025673 2.905126 3.560640 6.658065 1.996440 4.839294 5.116016 7.871890 8.781813 0.973318 0.000000 2.115649 2.933381 2.409706 3.102637 0.965006 3.997839 1.718621 5.389325 7.540829 6.028278 2.957812 3.572826 4.928136 5.589627 3.573101 5.059216 6.802101 7.118227 4.895900 5.520265 5.378468 4.673085 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.255,.2673;-.1808,1.5316,-.0928;-.6767,-.296,1.2065;.4237,-.5685,-.8156;1.5834,.3608,.9831;-2.2943,-.2442,.9431;2.3872,-.2443,.5573;5.9948,.7071,-1.0559;-5.1659,-2.3879,-.2188;-3.2208,2.8454,-.7493;3.3181,-1.0219,-.0067;2.9853,-1.5022,-.7742;-3.2017,-.0038,.6263;-3.6432,-.7748,.1436;4.2091,-.6505,-.2247;-3.1161,.8527,.0347;-4.3717,-1.9563,-.5533;-4.1535,-2.3554,-1.4027;5.7422,-.0618,-.5338;6.5562,-.4681,-.217;-2.7712,1.9944,-.7973;-1.8109,2.1453,-.7473;1.5365,.3062,1.9454; 1.5871032 0.3075741 0.2845013 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= 298 RedAO= T EigKep= 2.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 298 298 298 298 298 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.900360390415 -783.900360390387 0.000000000028 -783.900360390 2 7.815378212983e+02 -3.121171354214e+03 9.188458025437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT708.800S Wed Jun 28 09:12:42 2023 -24.79076 -24.77649 -24.76909 -19.33601 -19.31082 -19.30027 -19.29142 -19.28225 -19.27401 -7.00223 -1.34010 -1.29811 -1.29056 -1.24027 -1.20853 -1.18802 -1.17873 -1.17261 -1.15817 -0.75360 -0.74261 -0.73698 -0.72503 -0.71079 -0.70167 -0.69795 -0.68407 -0.66621 -0.64450 -0.63080 -0.59580 -0.58244 -0.56353 -0.55741 -0.55271 -0.54286 -0.53721 -0.52896 -0.52134 -0.52057 -0.50317 -0.49415 -0.49234 -0.48674 -0.48129 -0.46560 -0.13045 -0.11960 -0.10211 -0.09371 -0.07405 -0.05833 -0.04298 -0.03544 -0.02218 -0.01981 -0.01380 -0.00255 0.01031 0.01149 0.01284 0.02491 0.02949 0.03722 0.04235 0.04483 0.05075 0.06109 0.07248 0.07333 0.07824 0.07939 0.08147 0.09016 0.09614 0.10456 0.11586 0.12190 0.13107 0.13774 0.14015 0.14408 0.15389 0.15749 0.16479 0.16691 0.17836 0.18393 0.19497 0.19802 0.21286 0.22445 0.23171 0.24259 0.25489 0.25737 0.27372 0.29484 0.30400 0.32351 0.34638 0.35404 0.36113 0.37018 0.37334 0.37616 0.38638 0.39316 0.41101 0.41497 0.42102 0.44211 0.44498 0.47337 0.47684 0.48993 0.49149 0.50689 0.52446 0.63066 0.74137 0.76903 0.79418 0.79851 0.80715 0.81539 0.82896 0.83179 0.84431 0.84991 0.86293 0.86948 0.88806 0.89235 0.90255 0.91127 0.92482 0.95731 0.96614 1.00734 1.05851 1.08048 1.09625 1.11901 1.13367 1.14484 1.15618 1.16631 1.18466 1.19270 1.21626 1.22552 1.23188 1.24673 1.25237 1.25471 1.26781 1.28450 1.28748 1.30270 1.31556 1.32295 1.32594 1.33393 1.34475 1.35005 1.36541 1.38014 1.39825 1.42284 1.44313 1.45430 1.48634 1.49930 1.51182 1.54471 1.60452 1.61039 1.63540 1.72451 1.72967 1.75443 1.81286 1.83257 1.84666 1.85030 1.87751 1.88391 1.90520 1.91219 1.92270 1.93135 1.94665 1.97058 2.08111 2.09527 2.10250 2.12351 2.16594 2.18957 2.20568 2.21862 2.26682 2.27249 2.30380 2.36880 2.37994 2.43450 2.43980 2.44505 2.51915 2.55140 2.58913 2.59441 2.63786 2.68268 2.89506 2.92762 2.97490 2.98315 2.99381 2.99914 3.04772 3.04917 3.07131 3.09016 3.13913 3.14438 3.14853 3.17150 3.18515 3.20010 3.32154 3.48570 3.52969 3.53309 3.55438 3.56429 3.63775 3.64416 3.65201 3.66771 3.67596 3.68769 3.69564 3.69936 3.71129 3.72186 3.72916 3.74558 3.74996 3.76543 3.78273 3.85768 3.86599 3.95845 4.11220 4.12812 4.23521 4.51039 4.52225 4.77156 4.79456 4.80393 4.83988 4.89047 4.89160 5.14875 5.15494 5.20787 5.21906 5.33510 5.46684 5.48284 5.48596 5.53905 5.57796 5.67267 5.75697 6.16176 6.17964 6.22435 6.27135 6.28932 6.34468 6.41390 6.47035 6.50470 14.40755 49.68592 49.70981 49.72625 49.74408 49.75610 49.77732 66.69411 66.70467 66.70793 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 23 B F F F O H H H H H O H O H H H O H O H O H H 0.955446 -0.370416 -0.443166 -0.364516 -0.709400 0.386832 0.575988 0.314248 0.331949 0.324497 -0.695268 0.313627 -0.623041 0.567974 0.505619 0.486377 -0.637724 0.321320 -0.627003 0.314182 -0.596693 0.341217 0.327951 1.00000 -0.3787 -1.1638 -0.9494 1.5490 52.6128 -38.4222 -52.4261 8.8264 1.7087 2.6325 65.3580 -25.6770 -39.6810 8.8264 1.7087 2.6325 174.4135 6.1996 6.7284 -77.4864 -64.2203 -65.8908 8.9926 -4.7069 -24.8570 -12.9281 348.7432 -333.1183 -195.7984 417.8440 -145.1959 15.9163 6.4334 27.6641 19.7706 -226.6184 -525.3889 -97.6649 8.5304 47.8020 44.5243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9003604 RMSD=6.376e-09 Dipole=0.1939838,0.5229905,0.2454125 Quadrupole=20.3734898,9.2961508,-29.6696405,-33.8652473,-2.7543492,1.0796824 PG=C01 [X(B1F3H13O6)] 0 -0.1339064803 -0.3522252375 -0.0758426663 0 -1.1097123392 -1.0581596431 0.6268332151 0 -0.7702647595 0.4332233136 -1.0862888717 0 0.6543265474 0.4160862346 0.7424584856 0 0.7722384646 -1.3346798093 -0.7953027951 0 -2.0777627182 1.3634814855 -0.7488243655 0 1.837708521 -1.2261388592 -0.5796180334 0 4.5844772353 -3.7274111011 1.0698964633 0 -3.063345494 4.9357200768 -0.0712995795 0 -4.1939624839 -0.2508891548 1.7378411842 0 3.1262320831 -1.025408353 -0.2818367412 0 3.2542026423 -0.3036612101 0.345131206 0 -2.8941095304 1.7490314203 -0.3408844909 0 -2.751042118 2.7098613782 -0.0603457615 0 3.697562521 -1.7870922667 -0.0122992145 0 -3.176897413 1.1303025777 0.4516701508 0 -2.5823573702 4.2035384854 0.3305941121 0 -2.0306388628 4.5626359209 1.0342228837 0 4.6957143083 -3.0702809662 0.3746994224 0 5.5249554347 -3.2701401841 -0.073043404 0 -3.3563618607 0.1825945392 1.5399063536 0 -2.6586328207 -0.4941885486 1.4900363558 0 0.5852655214 -1.4505262594 -1.7349079651 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1339,-.3522,-.0758;-1.1097,-1.0582,.6268;-.7703,.4332,-1.0863;.6543,.4161,.7425;.7722,-1.3347,-.7953;-2.0778,1.3635,-.7488;1.8377,-1.2261,-.5796;4.5845,-3.7274,1.0699;-3.0633,4.9357,-.0713;-4.194,-.2509,1.7378;3.1262,-1.0254,-.2818;3.2542,-.3037,.3451;-2.8941,1.749,-.3409;-2.751,2.7099,-.0603;3.6976,-1.7871,-.0123;-3.1769,1.1303,.4517;-2.5824,4.2035,.3306;-2.0306,4.5626,1.0342;4.6957,-3.0703,.3747;5.525,-3.2701,-.073;-3.3564,.1826,1.5399;-2.6586,-.4942,1.49;.5853,-1.4505,-1.7349; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF85 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 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 636.9059227044 23 23 23 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) -0.0185527231 0.000000 1.394379 0.000000 1.429295 2.296570 0.000000 1.371580 2.301870 2.318204 0.000000 1.517873 2.375010 2.364206 2.333194 0.000000 2.678644 2.948542 1.639760 3.253582 3.924887 0.000000 2.214674 3.189205 3.132367 2.417681 1.092487 4.697412 0.000000 5.913353 6.304364 7.115706 5.720303 4.872094 8.579649 4.064726 0.000000 6.045163 6.342765 5.153727 5.908500 7.386054 3.767134 7.889691 11.612121 0.000000 4.447895 3.376185 4.490593 4.994152 5.679311 3.642527 6.534737 9.465377 5.608226 0.000000 3.335283 4.332433 4.237622 3.039310 2.429111 5.745123 1.337632 3.354770 8.595944 7.633101 0.000000 3.414507 4.437609 4.334547 2.726768 2.919544 5.692623 1.926806 3.743926 8.218026 7.577440 0.964564 0.000000 3.479116 3.464228 2.607239 3.942306 4.812263 0.990700 5.594527 9.376086 3.202546 3.163922 6.629141 6.518121 0.000000 4.028153 4.167033 3.187337 4.183591 5.414054 1.655309 6.067815 9.824753 2.247688 3.752538 6.967327 6.731173 1.011120 0.000000 4.091825 4.904052 5.103404 3.832093 3.061910 6.619892 2.023753 2.392196 9.534651 8.227945 0.989561 1.588991 7.487475 7.861896 0.000000 3.425778 3.015510 2.939918 3.908061 4.819414 1.644280 5.635836 9.177065 3.842863 2.143909 6.701833 6.589890 1.044479 1.714211 7.482290 0.000000 5.187975 5.471920 4.416618 4.999055 6.572124 3.079884 7.060231 10.714945 0.963825 4.941613 7.765626 7.374313 2.563723 1.553177 8.685771 3.132557 0.000000 5.383837 5.710290 4.810110 4.948539 6.780975 3.662795 7.146923 10.605938 1.558157 5.324009 7.716966 7.217011 3.248518 2.269325 8.615483 3.665268 0.963555 0.000000 5.560221 6.149405 6.654769 5.350030 4.446895 8.173160 3.532673 0.963064 11.157866 9.425151 2.660041 3.119778 9.019050 9.436816 1.671122 8.923499 10.289836 10.195108 0.000000 6.366864 7.028620 7.373694 6.162494 5.182276 8.929079 4.246216 1.549163 11.878344 10.336950 3.291852 3.759147 9.805329 10.210422 2.354248 9.765319 11.033917 10.939169 0.963358 0.000000 3.644296 2.724079 3.694268 4.095859 4.980026 2.875343 5.784054 8.863745 5.027330 0.963671 6.841202 6.735243 2.490939 3.051933 7.486445 1.454172 4.269603 4.604131 8.762125 9.664408 0.000000 2.974285 1.860736 3.326181 3.516130 4.207146 2.966622 5.003629 7.943103 5.664404 1.574115 6.073417 6.025673 2.905126 3.560640 6.658065 1.996440 4.839294 5.116016 7.871890 8.781813 0.973318 0.000000 2.115649 2.933381 2.409706 3.102637 0.965006 3.997839 1.718621 5.389325 7.540829 6.028278 2.957812 3.572826 4.928136 5.589627 3.573101 5.059216 6.802101 7.118227 4.895900 5.520265 5.378468 4.673085 0.000000 BF3H13O6(1+) 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 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2491,.255,.2673;-.1808,1.5316,-.0928;-.6767,-.296,1.2065;.4237,-.5685,-.8156;1.5834,.3608,.9831;-2.2943,-.2442,.9431;2.3872,-.2443,.5573;5.9948,.7071,-1.0559;-5.1659,-2.3879,-.2188;-3.2208,2.8454,-.7493;3.3181,-1.0219,-.0067;2.9853,-1.5022,-.7742;-3.2017,-.0038,.6263;-3.6432,-.7748,.1436;4.2091,-.6505,-.2247;-3.1161,.8527,.0347;-4.3717,-1.9563,-.5533;-4.1535,-2.3554,-1.4027;5.7422,-.0618,-.5338;6.5562,-.4681,-.217;-2.7712,1.9944,-.7973;-1.8109,2.1453,-.7473;1.5365,.3062,1.9454; 1.5871032 0.3075741 0.2845013 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= 507 RedAO= T EigKep= 5.71D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 534 534 534 534 534 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.905779564155 -783.942525751969 -0.036746187814 -783.942694169597 -0.000168417628 -783.942918101348 -0.000223931751 -783.942930449145 -0.000012347797 -783.942931431012 -0.000000981867 -783.942931483020 -0.000000052007 -783.942931492026 -0.000000009007 -783.942931492088 -0.000000000062 -783.942931492 9 7.814123789035e+02 -3.121285162480e+03 9.190424821035e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT852.600S Wed Jun 28 09:14:29 2023 -24.78873 -24.77449 -24.76667 -19.33514 -19.30921 -19.29972 -19.29067 -19.28200 -19.27325 -6.99139 -1.33587 -1.29472 -1.28673 -1.23854 -1.20635 -1.18665 -1.17686 -1.17119 -1.15653 -0.75156 -0.74048 -0.73436 -0.72226 -0.70928 -0.69945 -0.69666 -0.68229 -0.66300 -0.64127 -0.62754 -0.59495 -0.58152 -0.56267 -0.55649 -0.55124 -0.54141 -0.53728 -0.52820 -0.52062 -0.51934 -0.50240 -0.49387 -0.49287 -0.48686 -0.48178 -0.46599 -0.13060 -0.11985 -0.10226 -0.09398 -0.07429 -0.05904 -0.04430 -0.03702 -0.02336 -0.02102 -0.01509 -0.00420 0.00830 0.00968 0.01168 0.02277 0.02747 0.03502 0.03999 0.04242 0.04909 0.05824 0.06812 0.07139 0.07545 0.07670 0.07806 0.08693 0.09061 0.10115 0.10952 0.11802 0.12633 0.13084 0.13567 0.13869 0.14928 0.15139 0.15387 0.16460 0.17351 0.17559 0.18569 0.19461 0.20793 0.21710 0.22226 0.23249 0.24180 0.24765 0.25325 0.27304 0.28817 0.29339 0.30385 0.31501 0.32468 0.33713 0.34465 0.34995 0.35504 0.35737 0.36110 0.37608 0.38126 0.38354 0.39625 0.40081 0.40330 0.43929 0.44621 0.45802 0.47063 0.47652 0.48620 0.49080 0.50103 0.50536 0.50908 0.52547 0.53741 0.55511 0.55637 0.56476 0.59470 0.60265 0.60718 0.61457 0.62552 0.62698 0.65617 0.67637 0.68393 0.69078 0.70254 0.70663 0.71364 0.74341 0.75115 0.76891 0.77111 0.78108 0.79945 0.81229 0.82524 0.83167 0.84397 0.85297 0.85489 0.86455 0.86685 0.88700 0.89687 0.90268 0.91236 0.92510 0.93590 0.93816 0.95342 0.96467 0.97061 0.98138 0.99906 1.00176 1.00800 1.01046 1.01638 1.02709 1.03486 1.04507 1.04942 1.05310 1.06507 1.07455 1.08178 1.09272 1.09992 1.11523 1.12678 1.13058 1.14566 1.15405 1.16287 1.17050 1.18847 1.19287 1.21964 1.22618 1.23036 1.23892 1.26414 1.26920 1.27197 1.27694 1.28621 1.29890 1.32244 1.32771 1.33177 1.34660 1.35554 1.36225 1.37391 1.38282 1.39331 1.39809 1.40464 1.41145 1.42498 1.43165 1.45603 1.46829 1.47907 1.48667 1.51901 1.52435 1.53620 1.54360 1.56089 1.58680 1.60254 1.62212 1.63303 1.65611 1.66911 1.69916 1.70767 1.73956 1.79128 1.81003 1.83080 1.84354 1.90442 1.93459 1.96986 2.02628 2.06765 2.09443 2.11665 2.12846 2.15546 2.17737 2.23680 2.33592 2.36441 2.42388 2.45104 2.51771 2.52946 2.54890 2.56503 2.57160 2.59698 2.61891 2.62332 2.64630 2.65981 2.68585 2.73055 2.73967 2.77356 2.79869 2.82656 2.89561 2.90137 2.91373 2.98018 3.02195 3.02794 3.05660 3.07598 3.08930 3.10660 3.12829 3.13621 3.14320 3.15954 3.17114 3.17948 3.19529 3.20310 3.22375 3.24097 3.24275 3.25002 3.27610 3.28495 3.29346 3.29818 3.32147 3.35927 3.37339 3.39199 3.39805 3.43551 3.48376 3.54667 3.56209 3.61737 3.62928 3.66056 3.66827 3.77862 3.78948 3.81050 3.82944 3.83191 3.85506 3.86644 3.88307 3.92957 3.94385 3.95871 3.97702 4.03205 4.06528 4.08554 4.11896 4.14680 4.17282 4.17756 4.19591 4.22973 4.38929 4.41673 4.44846 4.45341 4.48649 4.50739 4.52124 4.53554 4.54863 4.55715 4.59438 4.59967 4.61296 4.62095 4.62872 4.63847 4.65189 4.67693 4.69267 4.72637 4.77034 4.78458 4.79273 4.80993 4.81592 4.81932 4.82807 4.84431 4.86822 4.87443 4.89972 4.94730 4.96066 4.98178 4.98845 4.99203 5.02519 5.03684 5.06012 5.06490 5.07575 5.07735 5.09327 5.09929 5.10244 5.11036 5.12812 5.14203 5.15786 5.17222 5.21250 5.24619 5.25782 5.28885 5.29995 5.30873 5.31470 5.32827 5.33376 5.39010 5.39332 5.41098 5.43481 5.43708 5.44286 5.46073 5.47789 5.51457 5.54623 5.56339 5.59764 5.61211 5.64621 5.65105 5.65281 5.67012 5.70004 5.73991 5.79113 6.02329 6.24724 6.28488 6.33404 6.37833 6.41365 6.44280 6.51976 6.52139 6.52602 6.52984 6.53587 6.54595 6.56638 6.58885 6.60926 6.62324 6.65549 6.70436 6.74812 6.77940 6.78459 6.81183 6.84070 6.85210 6.86519 6.86961 6.87271 6.88198 6.90446 6.91846 6.95718 6.96669 7.03672 7.05404 7.11022 7.20836 7.23964 7.29267 7.33188 7.34921 7.57156 7.87608 7.91057 14.16661 14.17787 14.19111 14.20667 14.21129 14.23611 14.24080 14.24890 14.27628 14.27982 14.30075 14.30503 14.31427 14.32085 14.33025 14.35971 14.38192 14.44912 14.52594 14.53140 14.53367 14.54225 14.62540 14.67211 14.76446 14.79868 14.88645 14.89991 14.92665 14.95582 15.87359 19.21207 19.21744 19.22450 19.22491 19.25292 19.26293 19.27055 19.28490 19.32726 19.36706 19.42132 19.44507 19.47496 19.48619 19.51705 49.80056 49.83227 49.85243 49.87487 49.89633 49.99210 66.85490 66.93592 66.96676 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 23 B F F F O H H H H H O H O H H H O H O H O H H 1.193773 -0.461241 -0.490487 -0.327601 -0.814349 0.398134 0.644881 0.252615 0.259991 0.267811 -0.687664 0.266340 -0.685361 0.571351 0.492391 0.583119 -0.497899 0.249506 -0.501588 0.253624 -0.601520 0.368721 0.265454 1.00000 -0.4672 -1.1710 -0.8628 1.5277 51.7879 -38.4278 -51.9913 8.4651 1.8316 2.4166 64.6650 -25.5507 -39.1143 8.4651 1.8316 2.4166 166.5886 6.0882 6.7865 -75.5077 -63.3902 -63.3541 8.2020 -4.5944 -24.2739 -12.4492 284.8006 -336.6236 -194.5095 401.7111 -139.5469 14.6624 5.9563 27.3620 19.1671 -231.6952 -523.6195 -97.6366 5.2383 46.8381 42.9685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9429315 RMSD=7.805e-09 Dipole=0.1605986,0.5384606,0.213325 Quadrupole=20.2463072,8.9311179,-29.177425,-33.5205591,-2.8862283,1.0922814 PG=C01 [X(B1F3H13O6)] 0 -0.1339064803 -0.3522252375 -0.0758426663 0 -1.1097123392 -1.0581596431 0.6268332151 0 -0.7702647595 0.4332233136 -1.0862888717 0 0.6543265474 0.4160862346 0.7424584856 0 0.7722384646 -1.3346798093 -0.7953027951 0 -2.0777627182 1.3634814855 -0.7488243655 0 1.837708521 -1.2261388592 -0.5796180334 0 4.5844772353 -3.7274111011 1.0698964633 0 -3.063345494 4.9357200768 -0.0712995795 0 -4.1939624839 -0.2508891548 1.7378411842 0 3.1262320831 -1.025408353 -0.2818367412 0 3.2542026423 -0.3036612101 0.345131206 0 -2.8941095304 1.7490314203 -0.3408844909 0 -2.751042118 2.7098613782 -0.0603457615 0 3.697562521 -1.7870922667 -0.0122992145 0 -3.176897413 1.1303025777 0.4516701508 0 -2.5823573702 4.2035384854 0.3305941121 0 -2.0306388628 4.5626359209 1.0342228837 0 4.6957143083 -3.0702809662 0.3746994224 0 5.5249554347 -3.2701401841 -0.073043404 0 -3.3563618607 0.1825945392 1.5399063536 0 -2.6586328207 -0.4941885486 1.4900363558 0 0.5852655214 -1.4505262594 -1.7349079651