Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-BF3 CONF67 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.89,.3291,.3338;-.2941,.2107,1.1062;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5732,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212279/Gau-23321.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212279/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF67/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF67 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.4187 1.3733 1.3773 1.5147 1.016 1.0336 1.5428 1.4687 1.7 0.9863 0.9608 0.9627 0.9984 0.9602 1.6107 0.9593 0.9849 1.7369 0.9669 0.9583 0.9622 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 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 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 110.1825 109.1522 108.5528 113.2395 107.3196 108.2649 116.4094 115.8985 110.8511 112.539 110.1361 105.8271 114.9466 103.8979 106.5817 106.9331 103.255 103.5876 111.7387 106.1798 116.4028 101.7572 103.1237 104.5028 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 16 6 7 8 12 16 13 11 19 19 21 13 11 19 19 21 10 9 5 1 1 10 9 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6997 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 180.7632 174.4708 178.3494 165.1902 177.5091 180.2348 178.1523 176.709 179.1677 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 -61.4027 71.6687 179.5278 -47.4008 56.9691 -169.9595 -21.2347 96.7867 114.3515 -127.627 109.8354 -5.2153 -24.2854 -139.3362 9.698 -113.0041 -109.3419 127.956 -54.5045 50.8379 -173.2537 -67.9113 77.5745 -156.1163 -30.6145 95.6947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 672.1568428514 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00151 0.00230 0.00334 0.00499 0.00708 0.00940 0.01082 0.01300 0.01712 0.02048 0.02507 0.02672 0.02717 0.03302 0.03458 0.03976 0.04384 0.04609 0.05005 0.06058 0.06611 0.07162 0.07529 0.07907 0.08570 0.09463 0.09618 0.10566 0.11545 0.12079 0.12640 0.12974 0.14115 0.15615 0.16085 0.17410 0.20804 0.22824 0.24982 0.25388 0.29095 0.33818 0.37320 0.41668 0.43465 0.47100 0.48241 0.50040 0.50336 0.50810 0.54701 0.55097 0.55401 0.55445 0.55664 0.55777 0.57658 1.06587 5.70336 -3.08421520e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.73176 2.60969 2.59709 2.86748 1.90904 1.92742 2.99190 2.89107 3.25405 1.86661 1.82357 1.82087 1.87672 1.81848 3.14369 1.81723 1.86643 3.28246 1.83416 1.81585 1.83537 1.90639 1.90052 1.87707 2.01000 1.87788 1.88759 1.99567 2.02715 1.93735 2.00548 2.00374 1.85714 2.12732 1.83814 1.87508 1.89403 1.85806 1.79446 1.93016 1.87419 2.19569 1.94522 1.82414 1.75720 3.00514 3.19014 2.95769 3.04976 2.84903 3.11880 3.15678 3.18035 3.07120 3.12001 -1.03248 1.25957 -3.08424 -0.79220 1.01748 -2.97365 -0.43691 1.74134 1.88272 -2.22220 2.25839 0.14680 -0.04965 -2.16124 0.23003 -2.06578 -1.96599 2.02138 -1.49616 0.38342 2.55059 -1.85302 1.14606 -2.70536 -0.74197 1.68979 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00003 0.00002 -0.00005 -0.00016 0.00021 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00000 0.00001 -0.00013 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00000 -0.00004 0.00006 -0.00001 -0.00005 0.00002 -0.00001 -0.00008 0.00024 0.00005 0.00023 0.00017 0.00005 -0.00026 -0.00002 -0.00029 -0.00001 -0.00002 0.00010 -0.00003 0.00003 0.00010 0.00007 -0.00023 -0.00000 0.00001 0.00003 0.00001 -0.00005 0.00020 0.00020 0.00021 0.00021 0.00016 0.00016 -0.00045 -0.00048 -0.00046 -0.00049 -0.00011 -0.00035 -0.00016 -0.00040 0.00024 0.00095 0.00024 0.00095 0.00022 0.00020 0.00020 0.00018 0.00032 -0.00036 0.00010 -0.00059 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00006 -0.00007 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00006 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00000 -0.00005 -0.00003 -0.00012 -0.00004 -0.00003 -0.00005 -0.00010 0.00006 0.00011 -0.00001 0.00007 0.00008 -0.00004 0.00004 0.00000 0.00015 -0.00019 -0.00015 -0.00018 -0.00014 -0.00019 -0.00015 0.00007 -0.00001 0.00010 0.00003 0.00018 0.00026 0.00016 0.00024 -0.00010 0.00016 -0.00001 0.00025 0.00010 0.00004 0.00011 0.00005 0.00022 0.00001 0.00022 0.00001 0.00008 -0.00004 -0.00000 0.00004 0.00004 -0.00003 -0.00010 0.00013 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00007 0.00000 0.00003 -0.00023 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00007 0.00006 0.00004 -0.00008 -0.00003 -0.00001 -0.00010 0.00020 0.00003 0.00021 0.00016 0.00005 -0.00030 -0.00005 -0.00041 -0.00005 -0.00006 0.00005 -0.00014 0.00009 0.00022 0.00006 -0.00017 0.00008 -0.00003 0.00006 0.00001 0.00010 0.00001 0.00005 0.00003 0.00007 -0.00003 0.00001 -0.00039 -0.00049 -0.00036 -0.00046 0.00008 -0.00008 -0.00000 -0.00016 0.00014 0.00111 0.00023 0.00120 0.00032 0.00024 0.00031 0.00023 0.00054 -0.00035 0.00032 -0.00058 2.73184 2.60965 2.59709 2.86751 1.90907 1.92739 2.99180 2.89121 3.25408 1.86662 1.82355 1.82088 1.87675 1.81849 3.14377 1.81723 1.86646 3.28224 1.83417 1.81586 1.83537 1.90636 1.90050 1.87705 2.01003 1.87792 1.88758 1.99560 2.02721 1.93739 2.00540 2.00370 1.85712 2.12721 1.83834 1.87511 1.89425 1.85822 1.79451 1.92986 1.87414 2.19527 1.94516 1.82408 1.75725 3.00500 3.19023 2.95790 3.04982 2.84886 3.11888 3.15675 3.18041 3.07121 3.12011 -1.03248 1.25962 -3.08422 -0.79212 1.01745 -2.97364 -0.43730 1.74086 1.88237 -2.22266 2.25847 0.14672 -0.04965 -2.16140 0.23017 -2.06467 -1.96576 2.02258 -1.49584 0.38366 2.55090 -1.85279 1.14660 -2.70572 -0.74165 1.68921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.001464 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.541409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.4456 1.381 1.3743 1.5174 1.0102 1.0199 1.5832 1.5299 1.722 0.9878 0.965 0.9636 0.9931 0.9623 1.6636 0.9616 0.9877 1.737 0.9706 0.9609 0.9712 -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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 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 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 109.2279 108.8919 107.5484 115.1644 107.5947 108.1511 114.3434 116.1471 111.0021 114.9054 114.8056 106.4062 121.8864 105.3179 107.4342 108.5201 106.4591 102.8152 110.5902 107.3834 125.8036 111.4527 104.5154 100.6803 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 8 12 16 6 7 8 12 13 11 19 19 21 13 11 19 19 10 9 5 1 1 10 9 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.7817 169.4629 174.7381 163.2373 178.694 180.8701 182.2207 175.9668 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 -59.1569 72.1678 -176.7141 -45.3894 58.2976 -170.3778 -25.0334 99.7716 107.8722 -127.3229 129.3962 8.4113 -2.8448 -123.8297 13.1797 -118.3608 -112.6432 115.8164 -85.7236 21.9683 146.1379 -106.1701 65.6642 -155.0059 -42.5118 -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) -0.0209476763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.89,.3291,.3338;-.2941,.2107,1.1063;1.0009,1.6013,-.1713;1.9698,-.0468,1.1016;.7932,-.6172,-.8449;.7129,-1.6059,-.6252;.1234,-.3493,-1.5851;-2.3601,2.085,-.9187;-1.132,3.1612,.5297;1.689,-2.0225,2.4224;-.8274,.0124,-2.6445;-1.5319,.6445,-2.3269;.5731,-3.0721,-.1659;-.284,-3.4688,-.3339;-.3711,.4657,-3.3575;.6737,-3.024,.8127;-1.8587,2.5425,.6399;-1.4288,1.745,.9775;-2.5982,1.7352,-1.8097;-3.5093,1.4445,-1.7477;.8527,-2.4981,2.4583;.2049,-1.7936,2.5579; 0.000000 1.418734 0.000000 1.373266 2.289768 0.000000 1.377268 2.278549 2.296800 0.000000 1.514704 2.382151 2.327806 2.344960 0.000000 2.166895 2.704091 3.251927 2.644361 1.015959 0.000000 2.174890 2.780543 2.563891 3.274011 1.033556 1.687579 0.000000 3.900635 3.446985 3.476921 5.232058 4.153365 4.811656 3.540867 0.000000 3.485366 3.120950 2.733893 4.498893 4.457869 5.240531 4.286295 2.182748 0.000000 3.245126 3.263775 4.509193 2.393093 3.667787 3.227133 4.616373 6.665565 6.197744 0.000000 3.452525 3.793654 3.461737 4.675582 2.502222 3.011459 1.468725 3.102107 4.481418 6.012206 0.000000 3.611718 3.675171 3.460819 4.949218 3.032197 3.605425 2.068338 2.178059 3.828061 6.327959 0.998370 0.000000 3.452260 3.625870 4.692879 3.565036 2.556488 1.542765 3.103205 5.980439 6.499651 3.007642 4.197503 4.786842 0.000000 4.030889 3.951269 5.232862 4.341706 3.090739 2.132829 3.385652 5.957857 6.739577 3.685330 4.213408 4.737928 0.959347 0.000000 3.903172 4.471686 3.650172 5.062227 2.973432 3.596076 2.012474 3.539200 4.791143 6.621354 0.960179 1.562555 4.857308 4.962802 0.000000 3.394029 3.389087 4.740091 3.259936 2.924782 2.019923 3.634033 6.188936 6.449627 2.150583 4.839947 5.308409 0.984903 1.558741 5.537115 0.000000 3.542350 2.846568 3.117923 4.644953 4.384182 5.042132 4.152359 1.699962 0.960783 6.050074 4.272243 3.537100 6.171444 6.289946 4.743960 6.117912 0.000000 2.792098 1.912621 2.691465 3.844031 3.719991 4.287659 3.655471 2.139754 1.514767 5.099259 4.059847 3.484373 5.340315 5.496668 4.641937 5.214452 0.966911 0.000000 4.328904 4.016954 3.956755 5.702488 4.238680 4.850745 3.435569 0.986338 3.107384 7.100120 2.607853 1.610676 5.989144 5.883468 2.994579 6.342904 2.683071 3.022601 0.000000 4.993032 4.472668 4.780298 6.353203 4.855591 5.328393 4.054715 1.554989 3.712814 7.512150 3.169802 2.210289 6.290299 6.044960 3.660253 6.634779 3.103298 3.441727 0.958307 0.000000 3.536612 3.237326 4.872501 3.016174 3.801589 3.213024 4.636596 6.536809 6.299684 0.962746 5.929874 6.201581 2.700735 3.167129 6.641122 1.736858 6.005451 5.039929 6.931444 7.229162 0.000000 3.149862 2.524519 4.427992 2.878713 3.648135 3.228875 4.388294 5.805924 5.518235 1.507784 5.602864 5.729021 3.031393 3.377575 6.358279 2.186225 5.170946 4.205661 6.275794 6.543580 0.962217 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.4186,-.6162,.736;.2221,-.982,-.6206;-.6602,-1.0036,1.4923;1.6107,-1.1454,1.1786;.5092,.8935,.8198;1.2724,1.3294,.3102;-.3746,1.4078,.6694;-3.1359,-.2306,-.8234;-2.5942,-2.1913,-.0318;3.4712,-.9489,-.3136;-1.6198,2.1559,.453;-2.3031,1.6256,-.0457;2.4537,1.8739,-.5193;2.2042,2.3672,-1.3034;-2.0236,2.3767,1.2957;2.9163,1.0629,-.8329;-2.4895,-1.8008,-.9034;-1.5375,-1.6455,-.9699;-3.4166,.7133,-.7683;-3.6664,.9699,-1.6572;3.3815,-.571,-1.1945;2.5779,-.9821,-1.5279; 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0.000000 1.445585 0.000000 1.380989 2.304722 0.000000 1.374320 2.294557 2.325928 0.000000 1.517404 2.390604 2.340197 2.343198 0.000000 2.141681 2.657344 3.244640 2.620710 1.010218 0.000000 2.169529 2.781770 2.561888 3.261516 1.019948 1.673142 0.000000 4.028777 3.559745 3.601251 5.366691 4.217438 4.822061 3.581668 0.000000 3.262536 3.017608 2.420733 4.331467 4.171198 4.950259 3.973219 2.225310 0.000000 3.571711 3.226855 4.841436 2.897399 4.101139 3.625901 4.956257 6.723873 6.102111 0.000000 3.522659 3.859021 3.528809 4.736201 2.549046 3.038916 1.529889 3.110552 4.225921 6.329318 0.000000 3.745810 3.796352 3.601565 5.072179 3.111919 3.637990 2.146280 2.213354 3.687330 6.576514 0.993120 0.000000 3.409038 3.511594 4.682653 3.494424 2.587592 1.583244 3.146818 5.968662 6.227109 3.175029 4.277569 4.835999 0.000000 4.160532 4.081367 5.380461 4.401815 3.223524 2.244970 3.544308 6.148275 6.710453 3.836965 4.393468 4.918512 0.961636 0.000000 4.047216 4.597493 3.812065 5.203307 3.081502 3.676162 2.121764 3.581944 4.577315 7.070680 0.962299 1.565937 4.984613 5.139395 0.000000 3.341348 3.175681 4.702513 3.263464 2.959221 2.075657 3.624772 6.038285 6.106703 2.273742 4.833873 5.251859 0.987672 1.571423 5.604690 0.000000 3.448684 2.819610 2.950402 4.585074 4.247357 4.888843 3.992265 1.721968 0.964989 5.937433 4.149301 3.491130 6.017289 6.394656 4.655241 5.851481 0.000000 2.755706 1.897906 2.615425 3.835063 3.646190 4.178476 3.562797 2.203252 1.512865 4.976957 4.015650 3.510280 5.200242 5.612526 4.650452 4.955725 0.970597 0.000000 4.480939 4.139527 4.119062 5.852507 4.335323 4.888774 3.523865 0.987769 3.115103 7.205833 2.652675 1.663571 6.010298 6.078748 3.059229 6.219723 2.698666 3.078615 0.000000 5.234266 4.698037 4.986405 6.590040 5.067975 5.500133 4.264624 1.570407 3.787368 7.655154 3.332782 2.358205 6.453508 6.402872 3.788309 6.629180 3.198944 3.577793 0.960908 0.000000 3.423092 2.820176 4.733217 3.122663 3.787741 3.235296 4.516537 6.132202 5.795186 0.963562 5.772204 5.964984 2.697645 3.214906 6.583950 1.737005 5.504187 4.535790 6.559034 6.933393 0.000000 2.728995 1.909512 3.952275 2.674898 3.336829 3.010109 3.997852 5.269228 4.840732 1.529990 5.216975 5.305913 2.946394 3.504203 6.028543 2.141448 4.548428 3.578555 5.769944 6.174009 0.971235 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5029,-.6154,.8125;.3777,-.9466,-.589;-.5938,-1.1039,1.495;1.7206,-1.0607,1.268;.4791,.8974,.9289;1.2139,1.366,.418;-.4223,1.3465,.7673;-3.1012,-.2889,-.9582;-2.3293,-2.0779,.1168;3.5836,-1.0128,-.9505;-1.7366,2.0873,.5138;-2.3842,1.6045,-.064;2.4276,1.901,-.4464;2.3204,2.6076,-1.0899;-2.2173,2.3402,1.3083;2.7725,1.1112,-.9289;-2.299,-1.8053,-.8084;-1.3547,-1.6321,-.9509;-3.4296,.6422,-.9292;-3.7946,.845,-1.7946;3.001,-.5042,-1.5252;2.1186,-.8795,-1.3709; 1.0538561 0.5697460 0.5033990 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -5.48873628e-01 9.16441239e-01 -9.19850906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002332539 -0.001948037 -0.002733914 -0.007485338 -0.001738839 0.003758011 -0.001774817 0.007744519 -0.003382757 0.005693230 -0.005521969 0.004401306 -0.000211954 -0.002028069 -0.001846805 0.000246485 0.004058899 -0.000199321 0.002312485 -0.000365428 0.003208555 -0.000606199 0.001330219 0.002309289 0.002790876 0.002651693 0.000301557 0.003784936 0.002812384 0.000335086 -0.000815255 -0.000777740 -0.000481398 -0.000060620 0.000312105 -0.000724913 0.001643360 -0.000427612 -0.000953200 -0.002341132 -0.002531717 -0.000797675 0.000862600 0.000881505 -0.003016004 -0.000483120 -0.001068089 0.002164536 -0.002802179 0.000575539 -0.001722438 0.002906087 -0.004084841 0.002153123 0.001191410 -0.000564229 -0.001788618 -0.003985667 -0.000090640 -0.000302742 -0.000229853 -0.002875539 -0.001355840 -0.002967875 0.003655886 0.000674161 0.007744519 0.002643269 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549224357355 -783.549224831267 -0.000000473912 -783.549224828885 0.000000002382 -783.549224838872 -0.000000009987 -783.549224839070 -0.000000000197 -783.549224839077 -0.000000000008 -783.549224839 6 7.811814986128e+02 -3.207137260945e+03 9.685453131177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14583.300S Fri Sep 30 02:02:13 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.848009 -0.422025 -0.324728 -0.368010 -0.865472 0.527698 0.560577 0.438206 0.258996 0.265961 -0.708066 0.457873 -0.673370 0.272706 0.272472 0.398477 -0.560430 0.297476 -0.713994 0.276613 -0.505884 0.266914 -0.00000 -24.66371 -24.65116 -24.64633 -19.18107 -19.15395 -19.15378 -19.14906 -19.14134 -19.14085 -6.87620 -1.21339 -1.17011 -1.16705 -1.08165 -1.04863 -1.04450 -1.03520 -1.03193 -1.02109 -0.60820 -0.60198 -0.56948 -0.56800 -0.55901 -0.55515 -0.55016 -0.53842 -0.51398 -0.50433 -0.46283 -0.44828 -0.44055 -0.43455 -0.41674 -0.41290 -0.40601 -0.40000 -0.39251 -0.38551 -0.38105 -0.37711 -0.35360 -0.35097 -0.34169 -0.34156 -0.33371 -0.01853 0.00236 0.01670 0.03289 0.04092 0.05536 0.07920 0.08350 0.10297 0.10905 0.11323 0.12583 0.13060 0.13555 0.14112 0.15287 0.15550 0.16801 0.16991 0.17751 0.18058 0.18165 0.19411 0.19692 0.20693 0.21429 0.22053 0.22682 0.22976 0.24398 0.24646 0.25704 0.25803 0.26841 0.27616 0.27750 0.28299 0.28733 0.29432 0.30499 0.31409 0.32298 0.33567 0.34313 0.35272 0.35722 0.36462 0.37263 0.37837 0.39487 0.41522 0.43039 0.45220 0.46333 0.48550 0.48779 0.48856 0.50639 0.51711 0.53302 0.54194 0.55331 0.56174 0.56621 0.57641 0.58153 0.61288 0.62483 0.63856 0.64908 0.67874 0.75454 0.91758 0.92240 0.93320 0.94048 0.94922 0.95564 0.96596 0.97881 0.98662 1.00556 1.01385 1.02079 1.04487 1.05500 1.06415 1.06742 1.07963 1.08824 1.11223 1.15343 1.22011 1.23342 1.24794 1.26109 1.27583 1.27965 1.29373 1.31046 1.31875 1.32504 1.34515 1.34959 1.35403 1.37256 1.39577 1.40524 1.41011 1.41676 1.43182 1.44329 1.44968 1.45103 1.45859 1.48099 1.49352 1.50630 1.51869 1.52908 1.57337 1.59436 1.60072 1.62167 1.64432 1.65142 1.70156 1.70963 1.73399 1.76116 1.78397 1.80526 1.84659 1.91150 1.95945 1.99460 2.00143 2.01382 2.02175 2.03065 2.03886 2.11908 2.15187 2.24598 2.25833 2.26640 2.29377 2.30826 2.33212 2.33547 2.37268 2.41967 2.45607 2.48363 2.52323 2.57714 2.59232 2.67433 2.68760 2.70644 2.71752 2.73736 2.78356 2.84542 3.07544 3.08850 3.09356 3.09941 3.10423 3.12881 3.14893 3.16582 3.18503 3.19305 3.22545 3.25046 3.27791 3.27847 3.29139 3.30630 3.33298 3.44208 3.63656 3.65188 3.66305 3.70832 3.72561 3.74972 3.77228 3.79177 3.80736 3.81339 3.82179 3.84617 3.86384 3.86520 3.87433 3.88536 3.89449 3.90059 3.90635 3.94475 3.98392 4.07504 4.24165 4.26561 4.38049 4.62529 4.65569 4.94894 4.95895 4.96732 4.98958 5.00525 5.05038 5.30513 5.35990 5.37240 5.38551 5.41114 5.50674 5.59436 5.60768 5.63373 5.64264 5.65619 5.77251 6.29397 6.33775 6.36092 6.38101 6.41630 6.45785 6.56252 6.57549 6.68548 14.53856 49.84476 49.86201 49.87993 49.89073 49.90775 49.93633 66.81748 66.83163 66.85119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.820460 -0.439728 -0.334383 -0.320099 -0.807747 0.505076 0.561095 0.431033 0.266507 0.259383 -0.709542 0.444586 -0.667895 0.276149 0.277309 0.396217 -0.567362 0.300813 -0.718374 0.286583 -0.546558 0.286477 -0.00000 -4.47121095e-01 1.09837822e+00 -7.18917144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1365 2.7918 -1.8273 3.5249 -55.7363 -56.8495 -61.8622 -3.8987 -2.4076 -1.4682 2.4130 1.2998 -3.7129 -3.8987 -2.4076 -1.4682 3.5417 9.9558 -3.1940 7.1459 5.0687 -9.3776 -27.9662 20.6224 -0.2380 -2.2312 -1513.6447 -657.4448 -422.2015 -99.5852 48.5676 1.1258 -29.0692 45.8119 -9.5643 -343.2731 -307.0295 -164.1562 -40.0467 -66.6223 -17.7281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5492248 6.282E-9 7.893E-6 -2.2034411,-0.2629361,2.4663772,0.6033121,3.3625856,-1.2284221 C01 [X(B1F3H12O6)] -0.9960207 -0.6336632 -0.7277413 0.000013750 0.000002374 -0.000004674 -0.000015764 0.000015710 0.000005328 -0.000003470 0.000003097 0.000004333 0.000000391 -0.000004628 0.000001566 -0.000004440 -0.000001403 -0.000013529 0.000001133 -0.000010100 0.000005947 -0.000004383 0.000011754 -0.000004345 0.000006595 -0.000006005 0.000001886 -0.000000812 -0.000001116 0.000000251 0.000004741 0.000003807 0.000007013 0.000000413 -0.000016484 -0.000001793 -0.000006693 0.000006113 0.000007199 0.000013142 -0.000002248 -0.000017533 -0.000004752 -0.000004020 0.000001941 0.000006865 0.000003480 0.000000217 -0.000014890 0.000008224 0.000019769 0.000009756 -0.000007236 0.000003002 0.000002289 -0.000001129 0.000002392 -0.000003260 0.000016144 -0.000010304 -0.000004064 -0.000007642 0.000002574 0.000004093 -0.000013957 -0.000003454 -0.000000639 0.000005265 -0.000007785 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0177,.3255,.3166;-.156,.1247,1.1364;1.0462,1.634,-.124;2.1266,-.0783,1.0208;.8817,-.5665,-.9033;.798,-1.5509,-.6922;.1879,-.2806,-1.5941;-2.4686,1.9938,-.8207;-.9012,2.9617,.4277;1.32,-2.1846,2.8395;-.8507,.0762,-2.6593;-1.6124,.624,-2.3338;.6774,-3.0341,-.1515;-.0128,-3.6308,-.4551;-.4983,.5316,-3.4303;.5845,-2.948,.828;-1.6849,2.4424,.6455;-1.3077,1.6284,1.0159;-2.76,1.6472,-1.6986;-3.7019,1.4671,-1.6378;.4533,-2.3031,2.4355;.149,-1.401,2.2433; Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-BF3 CONF67 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0177,.3255,.3166;-.156,.1247,1.1364;1.0462,1.634,-.124;2.1266,-.0783,1.0208;.8817,-.5665,-.9033;.798,-1.5509,-.6922;.1879,-.2806,-1.5941;-2.4686,1.9938,-.8207;-.9012,2.9617,.4277;1.32,-2.1846,2.8395;-.8507,.0762,-2.6593;-1.6124,.624,-2.3338;.6774,-3.0341,-.1515;-.0128,-3.6308,-.4551;-.4983,.5316,-3.4303;.5845,-2.948,.828;-1.6849,2.4424,.6455;-1.3077,1.6284,1.0159;-2.76,1.6472,-1.6986;-3.7019,1.4671,-1.6378;.4533,-2.3031,2.4355;.149,-1.401,2.2433; Optimization 6Agua-BF3 CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF67/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.4456 1.381 1.3743 1.5174 1.0102 1.0199 1.5832 1.5299 1.722 0.9878 0.965 0.9636 0.9931 0.9623 1.6636 0.9616 0.9877 1.737 0.9706 0.9609 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 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 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 109.2279 108.8919 107.5484 115.1644 107.5947 108.1511 114.3434 116.1471 111.0021 114.9054 114.8056 106.4062 121.8864 105.3179 107.4342 108.5201 106.4591 102.8152 110.5902 107.3834 125.8036 111.4527 104.5154 100.6803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 16 6 7 8 12 16 13 11 19 19 21 13 11 19 19 21 10 9 5 1 1 10 9 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.1819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.7817 169.4629 174.7381 163.2373 178.694 180.8701 182.2207 175.9668 178.7635 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 -59.1569 72.1678 -176.7141 -45.3894 58.2976 -170.3778 -25.0334 99.7716 107.8722 -127.3229 129.3962 8.4113 -2.8448 -123.8297 13.1797 -118.3608 -112.6432 115.8164 -85.7236 21.9683 146.1379 -106.1701 65.6642 -155.0059 -42.5118 96.818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00067 0.00088 0.00158 0.00243 0.00375 0.00580 0.00635 0.00853 0.01096 0.01434 0.01504 0.01647 0.01810 0.01889 0.01999 0.02103 0.02363 0.02652 0.02683 0.02864 0.02885 0.03171 0.03338 0.03626 0.04282 0.04714 0.05150 0.06128 0.06831 0.07188 0.07611 0.08120 0.08428 0.09360 0.10294 0.11401 0.13643 0.14171 0.18046 0.19910 0.24138 0.26896 0.32544 0.34985 0.37217 0.38292 0.41376 0.43686 0.45315 0.45619 0.49753 0.50294 0.53071 0.53552 0.53944 0.54155 0.54422 0.86740 2.13206 Angle between quadratic step and forces= 83.53 degrees. 1 2 3 0.00072388 0.00000211 0.00000000 0.00000087 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.73176 2.60969 2.59709 2.86748 1.90904 1.92742 2.99190 2.89107 3.25405 1.86661 1.82357 1.82087 1.87672 1.81848 3.14369 1.81723 1.86643 3.28246 1.83416 1.81585 1.83537 1.90639 1.90052 1.87707 2.01000 1.87788 1.88759 1.99567 2.02715 1.93735 2.00548 2.00374 1.85714 2.12732 1.83814 1.87508 1.89403 1.85806 1.79446 1.93016 1.87419 2.19569 1.94522 1.82414 1.75720 3.00514 3.19014 2.95769 3.04976 2.84903 3.11880 3.15678 3.18035 3.07120 3.12001 -1.03248 1.25957 -3.08424 -0.79220 1.01748 -2.97365 -0.43691 1.74134 1.88272 -2.22220 2.25839 0.14680 -0.04965 -2.16124 0.23003 -2.06578 -1.96599 2.02138 -1.49616 0.38342 2.55059 -1.85302 1.14606 -2.70536 -0.74197 1.68979 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00007 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00005 -0.00001 -0.00004 0.00003 0.00009 0.00001 -0.00035 0.00001 0.00002 -0.00002 0.00001 0.00008 0.00002 -0.00012 0.00001 0.00007 -0.00040 0.00002 0.00003 0.00002 -0.00009 -0.00006 -0.00002 0.00007 0.00008 0.00002 -0.00001 0.00011 0.00024 -0.00005 -0.00052 -0.00001 0.00022 -0.00002 -0.00001 0.00021 0.00042 0.00010 -0.00074 -0.00014 -0.00136 0.00020 -0.00003 -0.00019 -0.00026 0.00011 0.00049 0.00017 0.00019 0.00015 -0.00025 0.00012 0.00025 0.00028 -0.00035 0.00011 -0.00027 0.00019 -0.00041 0.00004 -0.00054 -0.00108 -0.00007 -0.00061 0.00068 0.00056 0.00030 0.00018 -0.00008 0.00277 0.00053 0.00338 -0.00016 -0.00020 -0.00055 -0.00060 0.00140 -0.00134 0.00097 -0.00177 0.00016 -0.00005 -0.00001 -0.00004 0.00003 0.00009 0.00001 -0.00035 0.00001 0.00002 -0.00002 0.00001 0.00008 0.00002 -0.00012 0.00001 0.00007 -0.00040 0.00002 0.00003 0.00002 -0.00009 -0.00006 -0.00002 0.00007 0.00008 0.00002 -0.00001 0.00011 0.00024 -0.00005 -0.00052 -0.00001 0.00022 -0.00002 -0.00001 0.00021 0.00042 0.00010 -0.00074 -0.00014 -0.00136 0.00020 -0.00003 -0.00019 -0.00026 0.00011 0.00049 0.00017 0.00019 0.00015 -0.00025 0.00012 0.00025 0.00028 -0.00035 0.00011 -0.00027 0.00019 -0.00041 0.00004 -0.00054 -0.00108 -0.00007 -0.00061 0.00068 0.00056 0.00030 0.00018 -0.00008 0.00277 0.00053 0.00338 -0.00016 -0.00020 -0.00055 -0.00060 0.00140 -0.00134 0.00097 -0.00177 2.73192 2.60964 2.59708 2.86744 1.90906 1.92751 2.99191 2.89072 3.25405 1.86664 1.82354 1.82088 1.87680 1.81850 3.14357 1.81724 1.86650 3.28207 1.83418 1.81588 1.83539 1.90629 1.90046 1.87706 2.01006 1.87797 1.88761 1.99566 2.02726 1.93759 2.00543 2.00322 1.85713 2.12754 1.83812 1.87507 1.89425 1.85848 1.79456 1.92942 1.87405 2.19432 1.94542 1.82411 1.75701 3.00488 3.19025 2.95817 3.04992 2.84922 3.11895 3.15653 3.18047 3.07145 3.12029 -1.03283 1.25968 -3.08451 -0.79201 1.01707 -2.97361 -0.43746 1.74026 1.88266 -2.22281 2.25907 0.14736 -0.04935 -2.16105 0.22995 -2.06301 -1.96546 2.02476 -1.49632 0.38322 2.55004 -1.85362 1.14746 -2.70670 -0.74100 1.68803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.003043 0.000724 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.270136e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 673.8822106306 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0209862556 0.000000 1.445585 0.000000 1.380989 2.304722 0.000000 1.374320 2.294557 2.325928 0.000000 1.517404 2.390604 2.340197 2.343198 0.000000 2.141681 2.657344 3.244640 2.620710 1.010218 0.000000 2.169529 2.781770 2.561888 3.261516 1.019948 1.673142 0.000000 4.028777 3.559745 3.601251 5.366691 4.217438 4.822061 3.581668 0.000000 3.262536 3.017608 2.420733 4.331467 4.171198 4.950259 3.973219 2.225310 0.000000 3.571711 3.226855 4.841436 2.897399 4.101139 3.625901 4.956257 6.723873 6.102111 0.000000 3.522659 3.859021 3.528809 4.736201 2.549046 3.038916 1.529889 3.110552 4.225921 6.329318 0.000000 3.745810 3.796352 3.601565 5.072179 3.111919 3.637990 2.146280 2.213354 3.687330 6.576514 0.993120 0.000000 3.409038 3.511594 4.682653 3.494424 2.587592 1.583244 3.146818 5.968662 6.227109 3.175029 4.277569 4.835999 0.000000 4.160532 4.081367 5.380461 4.401815 3.223524 2.244970 3.544308 6.148275 6.710453 3.836965 4.393468 4.918512 0.961636 0.000000 4.047216 4.597493 3.812065 5.203307 3.081502 3.676162 2.121764 3.581944 4.577315 7.070680 0.962299 1.565937 4.984613 5.139395 0.000000 3.341348 3.175681 4.702513 3.263464 2.959221 2.075657 3.624772 6.038285 6.106703 2.273742 4.833873 5.251859 0.987672 1.571423 5.604690 0.000000 3.448684 2.819610 2.950402 4.585074 4.247357 4.888843 3.992265 1.721968 0.964989 5.937433 4.149301 3.491130 6.017289 6.394656 4.655241 5.851481 0.000000 2.755706 1.897906 2.615425 3.835063 3.646190 4.178476 3.562797 2.203252 1.512865 4.976957 4.015650 3.510280 5.200242 5.612526 4.650452 4.955725 0.970597 0.000000 4.480939 4.139527 4.119062 5.852507 4.335323 4.888774 3.523865 0.987769 3.115103 7.205833 2.652675 1.663571 6.010298 6.078748 3.059229 6.219723 2.698666 3.078615 0.000000 5.234266 4.698037 4.986405 6.590040 5.067975 5.500133 4.264624 1.570407 3.787368 7.655154 3.332782 2.358205 6.453508 6.402872 3.788309 6.629180 3.198944 3.577793 0.960908 0.000000 3.423092 2.820176 4.733217 3.122663 3.787741 3.235296 4.516537 6.132202 5.795186 0.963562 5.772204 5.964984 2.697645 3.214906 6.583950 1.737005 5.504187 4.535790 6.559034 6.933393 0.000000 2.728995 1.909512 3.952275 2.674898 3.336829 3.010109 3.997852 5.269228 4.840732 1.529990 5.216975 5.305913 2.946394 3.504203 6.028543 2.141448 4.548428 3.578555 5.769944 6.174009 0.971235 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5029,-.6154,.8125;.3777,-.9466,-.589;-.5938,-1.1039,1.495;1.7206,-1.0607,1.268;.4791,.8974,.9289;1.2139,1.366,.418;-.4223,1.3465,.7673;-3.1012,-.2889,-.9582;-2.3293,-2.0779,.1168;3.5836,-1.0128,-.9505;-1.7366,2.0873,.5138;-2.3842,1.6045,-.064;2.4276,1.901,-.4464;2.3204,2.6076,-1.0899;-2.2173,2.3402,1.3083;2.7725,1.1112,-.9289;-2.299,-1.8053,-.8084;-1.3547,-1.6321,-.9509;-3.4296,.6422,-.9292;-3.7946,.845,-1.7946;3.001,-.5042,-1.5252;2.1186,-.8795,-1.3709; 1.0538561 0.5697460 0.5033990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549224839085 -783.549224839 1 7.811815026708e+02 -3.207137281606e+03 9.685453297207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.11D+01 9.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D+00 2.09D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.74D-02 1.80D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.35D-05 1.01D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.61D-07 3.92D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.66D-10 1.08D-06. 4 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.43D-13 3.43D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.36D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.274 -1.197 66.355 -0.289 0.091 59.358 80.786 -1.510 76.087 -0.026 -1.315 74.369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3280.600S Fri Sep 30 02:09:36 2022 -24.66371 -24.65116 -24.64633 -19.18107 -19.15395 -19.15378 -19.14906 -19.14134 -19.14085 -6.87620 -1.21339 -1.17011 -1.16705 -1.08165 -1.04863 -1.04450 -1.03520 -1.03193 -1.02109 -0.60820 -0.60198 -0.56948 -0.56800 -0.55901 -0.55515 -0.55016 -0.53842 -0.51398 -0.50433 -0.46283 -0.44828 -0.44055 -0.43455 -0.41674 -0.41290 -0.40601 -0.40000 -0.39251 -0.38551 -0.38105 -0.37711 -0.35360 -0.35097 -0.34169 -0.34156 -0.33371 -0.01853 0.00236 0.01670 0.03289 0.04092 0.05536 0.07920 0.08350 0.10297 0.10905 0.11323 0.12583 0.13060 0.13555 0.14112 0.15287 0.15550 0.16801 0.16991 0.17751 0.18058 0.18165 0.19411 0.19692 0.20693 0.21429 0.22053 0.22682 0.22976 0.24398 0.24646 0.25704 0.25803 0.26841 0.27616 0.27750 0.28299 0.28733 0.29432 0.30499 0.31409 0.32298 0.33567 0.34313 0.35272 0.35722 0.36462 0.37263 0.37837 0.39487 0.41522 0.43039 0.45220 0.46333 0.48550 0.48779 0.48856 0.50639 0.51711 0.53302 0.54194 0.55331 0.56174 0.56621 0.57641 0.58153 0.61288 0.62483 0.63856 0.64908 0.67874 0.75454 0.91758 0.92240 0.93320 0.94048 0.94922 0.95564 0.96596 0.97881 0.98662 1.00556 1.01385 1.02079 1.04487 1.05500 1.06415 1.06742 1.07963 1.08824 1.11223 1.15343 1.22011 1.23342 1.24794 1.26109 1.27583 1.27965 1.29373 1.31046 1.31875 1.32504 1.34515 1.34959 1.35403 1.37256 1.39577 1.40524 1.41011 1.41676 1.43182 1.44329 1.44968 1.45103 1.45859 1.48099 1.49352 1.50630 1.51869 1.52908 1.57337 1.59436 1.60072 1.62167 1.64432 1.65142 1.70156 1.70963 1.73399 1.76116 1.78397 1.80526 1.84659 1.91150 1.95945 1.99460 2.00143 2.01382 2.02175 2.03065 2.03886 2.11908 2.15187 2.24598 2.25833 2.26640 2.29377 2.30826 2.33212 2.33547 2.37268 2.41967 2.45607 2.48363 2.52323 2.57714 2.59232 2.67433 2.68760 2.70644 2.71752 2.73736 2.78356 2.84542 3.07544 3.08850 3.09356 3.09941 3.10423 3.12881 3.14893 3.16582 3.18503 3.19305 3.22545 3.25046 3.27791 3.27847 3.29139 3.30630 3.33298 3.44208 3.63656 3.65188 3.66305 3.70832 3.72561 3.74972 3.77228 3.79177 3.80736 3.81339 3.82179 3.84617 3.86384 3.86520 3.87433 3.88536 3.89449 3.90059 3.90635 3.94475 3.98392 4.07504 4.24165 4.26561 4.38049 4.62529 4.65569 4.94894 4.95895 4.96732 4.98958 5.00525 5.05038 5.30513 5.35990 5.37240 5.38551 5.41114 5.50674 5.59436 5.60768 5.63373 5.64264 5.65619 5.77251 6.29397 6.33775 6.36092 6.38101 6.41630 6.45785 6.56252 6.57549 6.68548 14.53856 49.84476 49.86201 49.87993 49.89073 49.90775 49.93633 66.81748 66.83163 66.85119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.820461 -0.439728 -0.334383 -0.320100 -0.807747 0.505076 0.561094 0.431033 0.266507 0.259383 -0.709542 0.444586 -0.667895 0.276149 0.277309 0.396218 -0.567362 0.300813 -0.718374 0.286583 -0.546557 0.286477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.820461 -0.439728 -0.334383 -0.320100 0.258424 0.012353 0.004471 -0.000042 -0.000758 -0.000698 -0.00000 -4.47121202e-01 1.09837809e+00 -7.18917095e-01 7.22735800e+01 -1.19744513e+00 6.63551581e+01 -2.88762066e-01 9.09290127e-02 5.93582179e+01 -3.4939 -1.2825 -0.0010 -0.0006 0.0008 3.7863 25.7498 34.2984 45.7467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7493 34.2979 45.7455 51.4077 65.8683 68.8305 90.7180 101.5862 140.4768 172.8341 202.2281 217.1879 218.9877 234.4338 241.2972 267.5842 277.1841 295.4326 316.6304 327.3837 349.1360 373.4199 385.8156 408.1664 483.2631 495.3586 510.1672 518.3460 530.7779 566.9753 627.7078 656.8987 731.3234 867.8894 888.7919 900.5485 937.4576 984.1587 1032.0617 1131.4962 1182.2369 1340.5251 1642.7013 1646.1754 1654.0798 1673.4513 1685.9201 1750.8844 2775.3951 2973.2387 3269.9601 3382.0335 3385.7042 3708.4983 3729.1384 3846.3108 3866.5152 3873.3469 3883.3015 3891.9609 5.1550 5.3392 6.5388 5.0986 6.0500 4.1659 5.8886 7.7318 3.1234 6.7752 1.4576 2.6340 1.3950 3.7985 1.5125 4.1597 3.8363 1.2317 5.0377 1.4411 3.1933 1.3106 1.0788 5.0460 4.4760 2.9485 6.2620 1.2027 1.1313 1.4620 1.1374 1.1171 12.3873 1.0968 1.2801 3.0539 1.1193 1.0717 4.9633 2.6555 1.2352 1.4013 1.0828 1.0814 1.0724 1.0815 1.0713 1.0653 1.0982 1.0632 1.0668 1.0640 1.0639 1.0553 1.0544 1.0713 1.0721 1.0661 1.0673 1.0672 0.0020 0.0037 0.0081 0.0079 0.0155 0.0116 0.0286 0.0470 0.0363 0.1192 0.0351 0.0732 0.0394 0.1230 0.0519 0.1755 0.1737 0.0633 0.2976 0.0910 0.2293 0.1077 0.0946 0.4953 0.6159 0.4263 0.9603 0.1904 0.1878 0.2769 0.2640 0.2840 3.9034 0.4868 0.5958 1.4592 0.5796 0.6116 3.1148 2.0031 1.0172 1.4836 1.7216 1.7265 1.7287 1.7845 1.7940 1.9241 4.9839 5.5379 6.7206 7.1703 7.1854 8.5511 8.6392 9.3381 9.4437 9.4240 9.4826 9.5242 2.0938 2.3708 2.2398 7.0422 1.2098 10.0008 1.9122 0.6433 9.3629 24.3711 9.1812 38.3141 89.3517 5.1287 146.1996 29.1459 10.2104 81.4093 55.3806 132.2068 46.0611 47.9744 29.0272 122.4276 15.8012 6.6225 28.9257 16.9071 36.9023 198.5680 42.0750 334.3134 9.6376 29.3925 244.8556 202.7418 145.8370 84.6988 340.1434 334.0237 270.4257 127.7901 17.2076 131.6792 16.1019 115.9343 17.2813 77.1995 2667.3164 1233.5185 1116.4036 412.7992 1305.8180 436.3061 115.7785 88.5498 103.5102 82.2273 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0177,.3255,.3166;-.156,.1247,1.1364;1.0462,1.634,-.124;2.1266,-.0783,1.0208;.8817,-.5665,-.9033;.798,-1.5509,-.6922;.1879,-.2806,-1.5941;-2.4686,1.9938,-.8207;-.9012,2.9617,.4277;1.32,-2.1846,2.8395;-.8507,.0762,-2.6593;-1.6124,.624,-2.3338;.6774,-3.0341,-.1515;-.0128,-3.6308,-.4551;-.4983,.5316,-3.4303;.5845,-2.948,.828;-1.6849,2.4424,.6455;-1.3077,1.6284,1.0159;-2.76,1.6472,-1.6986;-3.7019,1.4671,-1.6378;.4533,-2.3031,2.4355;.149,-1.401,2.2433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 673.8822106306 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0209862556 0.000000 1.445585 0.000000 1.380989 2.304722 0.000000 1.374320 2.294557 2.325928 0.000000 1.517404 2.390604 2.340197 2.343198 0.000000 2.141681 2.657344 3.244640 2.620710 1.010218 0.000000 2.169529 2.781770 2.561888 3.261516 1.019948 1.673142 0.000000 4.028777 3.559745 3.601251 5.366691 4.217438 4.822061 3.581668 0.000000 3.262536 3.017608 2.420733 4.331467 4.171198 4.950259 3.973219 2.225310 0.000000 3.571711 3.226855 4.841436 2.897399 4.101139 3.625901 4.956257 6.723873 6.102111 0.000000 3.522659 3.859021 3.528809 4.736201 2.549046 3.038916 1.529889 3.110552 4.225921 6.329318 0.000000 3.745810 3.796352 3.601565 5.072179 3.111919 3.637990 2.146280 2.213354 3.687330 6.576514 0.993120 0.000000 3.409038 3.511594 4.682653 3.494424 2.587592 1.583244 3.146818 5.968662 6.227109 3.175029 4.277569 4.835999 0.000000 4.160532 4.081367 5.380461 4.401815 3.223524 2.244970 3.544308 6.148275 6.710453 3.836965 4.393468 4.918512 0.961636 0.000000 4.047216 4.597493 3.812065 5.203307 3.081502 3.676162 2.121764 3.581944 4.577315 7.070680 0.962299 1.565937 4.984613 5.139395 0.000000 3.341348 3.175681 4.702513 3.263464 2.959221 2.075657 3.624772 6.038285 6.106703 2.273742 4.833873 5.251859 0.987672 1.571423 5.604690 0.000000 3.448684 2.819610 2.950402 4.585074 4.247357 4.888843 3.992265 1.721968 0.964989 5.937433 4.149301 3.491130 6.017289 6.394656 4.655241 5.851481 0.000000 2.755706 1.897906 2.615425 3.835063 3.646190 4.178476 3.562797 2.203252 1.512865 4.976957 4.015650 3.510280 5.200242 5.612526 4.650452 4.955725 0.970597 0.000000 4.480939 4.139527 4.119062 5.852507 4.335323 4.888774 3.523865 0.987769 3.115103 7.205833 2.652675 1.663571 6.010298 6.078748 3.059229 6.219723 2.698666 3.078615 0.000000 5.234266 4.698037 4.986405 6.590040 5.067975 5.500133 4.264624 1.570407 3.787368 7.655154 3.332782 2.358205 6.453508 6.402872 3.788309 6.629180 3.198944 3.577793 0.960908 0.000000 3.423092 2.820176 4.733217 3.122663 3.787741 3.235296 4.516537 6.132202 5.795186 0.963562 5.772204 5.964984 2.697645 3.214906 6.583950 1.737005 5.504187 4.535790 6.559034 6.933393 0.000000 2.728995 1.909512 3.952275 2.674898 3.336829 3.010109 3.997852 5.269228 4.840732 1.529990 5.216975 5.305913 2.946394 3.504203 6.028543 2.141448 4.548428 3.578555 5.769944 6.174009 0.971235 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5029,-.6154,.8125;.3777,-.9466,-.589;-.5938,-1.1039,1.495;1.7206,-1.0607,1.268;.4791,.8974,.9289;1.2139,1.366,.418;-.4223,1.3465,.7673;-3.1012,-.2889,-.9582;-2.3293,-2.0779,.1168;3.5836,-1.0128,-.9505;-1.7366,2.0873,.5138;-2.3842,1.6045,-.064;2.4276,1.901,-.4464;2.3204,2.6076,-1.0899;-2.2173,2.3402,1.3083;2.7725,1.1112,-.9289;-2.299,-1.8053,-.8084;-1.3547,-1.6321,-.9509;-3.4296,.6422,-.9292;-3.7946,.845,-1.7946;3.001,-.5042,-1.5252;2.1186,-.8795,-1.3709; 1.0538561 0.5697460 0.5033990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549224839084 -783.549224839 1 7.811814967508e+02 -3.207137278016e+03 9.685453320511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT45.700S Fri Sep 30 02:09:42 2022 -24.66371 -24.65116 -24.64633 -19.18107 -19.15395 -19.15378 -19.14906 -19.14134 -19.14085 -6.87620 -1.21339 -1.17011 -1.16705 -1.08165 -1.04863 -1.04450 -1.03520 -1.03193 -1.02109 -0.60820 -0.60198 -0.56948 -0.56800 -0.55901 -0.55515 -0.55016 -0.53842 -0.51398 -0.50433 -0.46283 -0.44828 -0.44055 -0.43455 -0.41674 -0.41290 -0.40601 -0.40000 -0.39251 -0.38551 -0.38105 -0.37711 -0.35360 -0.35097 -0.34169 -0.34156 -0.33371 -0.01853 0.00236 0.01670 0.03289 0.04092 0.05536 0.07920 0.08350 0.10297 0.10905 0.11323 0.12583 0.13060 0.13555 0.14112 0.15287 0.15550 0.16801 0.16991 0.17751 0.18058 0.18165 0.19411 0.19692 0.20693 0.21429 0.22053 0.22682 0.22976 0.24398 0.24646 0.25704 0.25803 0.26841 0.27616 0.27750 0.28299 0.28733 0.29432 0.30499 0.31409 0.32298 0.33567 0.34313 0.35272 0.35722 0.36462 0.37263 0.37837 0.39487 0.41522 0.43039 0.45220 0.46333 0.48550 0.48779 0.48856 0.50639 0.51711 0.53302 0.54194 0.55331 0.56174 0.56621 0.57641 0.58153 0.61288 0.62483 0.63856 0.64908 0.67874 0.75454 0.91758 0.92240 0.93320 0.94048 0.94922 0.95564 0.96596 0.97881 0.98662 1.00556 1.01385 1.02079 1.04487 1.05500 1.06415 1.06742 1.07963 1.08824 1.11223 1.15343 1.22011 1.23342 1.24794 1.26109 1.27583 1.27965 1.29373 1.31046 1.31875 1.32504 1.34515 1.34959 1.35403 1.37256 1.39577 1.40524 1.41011 1.41676 1.43182 1.44329 1.44968 1.45103 1.45859 1.48099 1.49352 1.50630 1.51869 1.52908 1.57337 1.59436 1.60072 1.62167 1.64432 1.65142 1.70156 1.70963 1.73399 1.76116 1.78397 1.80526 1.84659 1.91150 1.95945 1.99460 2.00143 2.01382 2.02175 2.03065 2.03886 2.11908 2.15187 2.24598 2.25833 2.26640 2.29377 2.30826 2.33212 2.33547 2.37268 2.41967 2.45607 2.48363 2.52323 2.57714 2.59232 2.67433 2.68760 2.70644 2.71752 2.73736 2.78356 2.84542 3.07544 3.08850 3.09356 3.09941 3.10423 3.12881 3.14893 3.16582 3.18503 3.19305 3.22545 3.25046 3.27791 3.27847 3.29139 3.30630 3.33298 3.44208 3.63656 3.65188 3.66305 3.70832 3.72561 3.74972 3.77228 3.79177 3.80736 3.81339 3.82179 3.84617 3.86384 3.86520 3.87433 3.88536 3.89449 3.90059 3.90635 3.94475 3.98392 4.07504 4.24165 4.26561 4.38049 4.62529 4.65569 4.94894 4.95895 4.96732 4.98958 5.00525 5.05038 5.30513 5.35990 5.37240 5.38551 5.41114 5.50674 5.59436 5.60768 5.63373 5.64264 5.65619 5.77251 6.29397 6.33775 6.36092 6.38101 6.41630 6.45785 6.56252 6.57549 6.68548 14.53856 49.84476 49.86201 49.87993 49.89073 49.90775 49.93633 66.81748 66.83163 66.85119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.820460 -0.439728 -0.334383 -0.320099 -0.807747 0.505076 0.561095 0.431033 0.266507 0.259383 -0.709542 0.444586 -0.667895 0.276149 0.277309 0.396218 -0.567362 0.300813 -0.718374 0.286583 -0.546558 0.286477 -0.00000 -1.1365 2.7918 -1.8273 3.5249 -55.7363 -56.8495 -61.8623 -3.8987 -2.4076 -1.4682 2.4131 1.2998 -3.7129 -3.8987 -2.4076 -1.4682 3.5417 9.9558 -3.1940 7.1459 5.0687 -9.3776 -27.9662 20.6224 -0.2380 -2.2312 -1513.6447 -657.4449 -422.2015 -99.5852 48.5676 1.1258 -29.0692 45.8119 -9.5643 -343.2731 -307.0295 -164.1562 -40.0467 -66.6223 -17.7281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5492248 RMSD=2.351e-09 Dipole=-0.9960208,-0.6336632,-0.7277412 Quadrupole=-2.2034407,-0.2629363,2.466377,0.6033122,3.3625866,-1.2284219 PG=C01 [X(B1F3H12O6)] 0 1.017664102 0.3254942099 0.3166417599 0 -0.1559878919 0.1247396514 1.1363706864 0 1.0462243206 1.6339695033 -0.1240476415 0 2.1266434662 -0.0783203901 1.0208104705 0 0.8816857022 -0.5665232117 -0.9033292324 0 0.7980036957 -1.550881712 -0.6921991615 0 0.1879300562 -0.2805607285 -1.594141779 0 -2.4686342884 1.9938104435 -0.8206751945 0 -0.9012440779 2.9617023379 0.4277144235 0 1.3200295955 -2.1846492797 2.8395119367 0 -0.8506987397 0.0761808675 -2.6592930972 0 -1.6124172153 0.6239977854 -2.3337653735 0 0.6774314176 -3.0340573026 -0.1515379979 0 -0.0128307131 -3.6308367605 -0.4550788633 0 -0.4982839992 0.5316060776 -3.4302735055 0 0.5845124863 -2.9479627412 0.8279773291 0 -1.6849038351 2.4424251014 0.6455052321 0 -1.3076916129 1.6284396359 1.0159068343 0 -2.7600118181 1.647226247 -1.6985509281 0 -3.7019217618 1.4670566697 -1.6378113728 0 0.4533144885 -2.3031006597 2.4354994559 0 0.1489968844 -1.4010233356 2.2432882388 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0177,.3255,.3166;-.156,.1247,1.1364;1.0462,1.634,-.124;2.1266,-.0783,1.0208;.8817,-.5665,-.9033;.798,-1.5509,-.6922;.1879,-.2806,-1.5941;-2.4686,1.9938,-.8207;-.9012,2.9617,.4277;1.32,-2.1846,2.8395;-.8507,.0762,-2.6593;-1.6124,.624,-2.3338;.6774,-3.0341,-.1515;-.0128,-3.6308,-.4551;-.4983,.5316,-3.4303;.5845,-2.948,.828;-1.6849,2.4424,.6455;-1.3077,1.6284,1.0159;-2.76,1.6472,-1.6986;-3.7019,1.4671,-1.6378;.4533,-2.3031,2.4355;.149,-1.401,2.2433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 673.8822106306 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0209862556 0.000000 1.445585 0.000000 1.380989 2.304722 0.000000 1.374320 2.294557 2.325928 0.000000 1.517404 2.390604 2.340197 2.343198 0.000000 2.141681 2.657344 3.244640 2.620710 1.010218 0.000000 2.169529 2.781770 2.561888 3.261516 1.019948 1.673142 0.000000 4.028777 3.559745 3.601251 5.366691 4.217438 4.822061 3.581668 0.000000 3.262536 3.017608 2.420733 4.331467 4.171198 4.950259 3.973219 2.225310 0.000000 3.571711 3.226855 4.841436 2.897399 4.101139 3.625901 4.956257 6.723873 6.102111 0.000000 3.522659 3.859021 3.528809 4.736201 2.549046 3.038916 1.529889 3.110552 4.225921 6.329318 0.000000 3.745810 3.796352 3.601565 5.072179 3.111919 3.637990 2.146280 2.213354 3.687330 6.576514 0.993120 0.000000 3.409038 3.511594 4.682653 3.494424 2.587592 1.583244 3.146818 5.968662 6.227109 3.175029 4.277569 4.835999 0.000000 4.160532 4.081367 5.380461 4.401815 3.223524 2.244970 3.544308 6.148275 6.710453 3.836965 4.393468 4.918512 0.961636 0.000000 4.047216 4.597493 3.812065 5.203307 3.081502 3.676162 2.121764 3.581944 4.577315 7.070680 0.962299 1.565937 4.984613 5.139395 0.000000 3.341348 3.175681 4.702513 3.263464 2.959221 2.075657 3.624772 6.038285 6.106703 2.273742 4.833873 5.251859 0.987672 1.571423 5.604690 0.000000 3.448684 2.819610 2.950402 4.585074 4.247357 4.888843 3.992265 1.721968 0.964989 5.937433 4.149301 3.491130 6.017289 6.394656 4.655241 5.851481 0.000000 2.755706 1.897906 2.615425 3.835063 3.646190 4.178476 3.562797 2.203252 1.512865 4.976957 4.015650 3.510280 5.200242 5.612526 4.650452 4.955725 0.970597 0.000000 4.480939 4.139527 4.119062 5.852507 4.335323 4.888774 3.523865 0.987769 3.115103 7.205833 2.652675 1.663571 6.010298 6.078748 3.059229 6.219723 2.698666 3.078615 0.000000 5.234266 4.698037 4.986405 6.590040 5.067975 5.500133 4.264624 1.570407 3.787368 7.655154 3.332782 2.358205 6.453508 6.402872 3.788309 6.629180 3.198944 3.577793 0.960908 0.000000 3.423092 2.820176 4.733217 3.122663 3.787741 3.235296 4.516537 6.132202 5.795186 0.963562 5.772204 5.964984 2.697645 3.214906 6.583950 1.737005 5.504187 4.535790 6.559034 6.933393 0.000000 2.728995 1.909512 3.952275 2.674898 3.336829 3.010109 3.997852 5.269228 4.840732 1.529990 5.216975 5.305913 2.946394 3.504203 6.028543 2.141448 4.548428 3.578555 5.769944 6.174009 0.971235 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5029,-.6154,.8125;.3777,-.9466,-.589;-.5938,-1.1039,1.495;1.7206,-1.0607,1.268;.4791,.8974,.9289;1.2139,1.366,.418;-.4223,1.3465,.7673;-3.1012,-.2889,-.9582;-2.3293,-2.0779,.1168;3.5836,-1.0128,-.9505;-1.7366,2.0873,.5138;-2.3842,1.6045,-.064;2.4276,1.901,-.4464;2.3204,2.6076,-1.0899;-2.2173,2.3402,1.3083;2.7725,1.1112,-.9289;-2.299,-1.8053,-.8084;-1.3547,-1.6321,-.9509;-3.4296,.6422,-.9292;-3.7946,.845,-1.7946;3.001,-.5042,-1.5252;2.1186,-.8795,-1.3709; 1.0538561 0.5697460 0.5033990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549224839084 -783.549224839 1 7.811814967508e+02 -3.207137278016e+03 9.685453320511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7467 160.05 0.0350 0.000 46 47 0.65106 46 48 -0.19186 46 49 -0.12958 -783.264538718 2 Singlet-A 7.9017 156.91 0.0390 0.000 44 47 -0.42659 44 48 -0.28187 45 47 0.46364 3 Singlet-A 7.9146 156.65 0.0886 0.000 44 47 0.46500 45 47 0.43272 45 48 -0.23152 4 Singlet-A 8.0979 153.11 0.0586 0.000 42 48 0.15813 43 47 0.63822 43 48 0.15946 43 49 0.10849 5 Singlet-A 8.1684 151.79 0.0279 0.000 42 47 0.64075 42 48 -0.13326 42 49 0.11875 43 48 0.18867 6 Singlet-A 8.4964 145.93 0.0125 0.000 46 47 0.23185 46 48 0.62977 46 49 0.16637 7 Singlet-A 8.6129 143.95 0.0092 0.000 44 47 -0.27250 44 48 0.51373 45 47 0.15492 45 48 -0.30476 8 Singlet-A 8.6817 142.81 0.0106 0.000 44 47 0.14008 44 48 0.28835 45 47 0.25032 45 48 0.48886 45 49 0.10985 46 49 0.13426 46 51 0.12972 9 Singlet-A 8.7619 141.50 0.0018 0.000 44 48 -0.10602 45 48 -0.12482 46 48 -0.22014 46 49 0.60654 46 51 0.14282 10 Singlet-A 8.8018 140.86 0.0133 0.000 41 47 0.41517 42 47 -0.20779 43 47 -0.15580 43 48 0.43924 44 49 0.15081 11 Singlet-A 8.9077 139.19 0.0020 0.000 41 47 -0.13745 42 47 0.10926 42 48 0.52796 43 47 -0.21289 44 49 0.12063 45 49 -0.20623 12 Singlet-A 8.9619 138.35 0.0030 0.000 39 47 -0.12126 41 47 0.13013 42 48 0.22455 43 48 -0.12684 44 48 -0.11390 44 49 0.20980 45 48 -0.19920 45 49 0.36669 45 50 0.17933 46 50 -0.25354 46 51 0.10035 13 Singlet-A 8.9841 138.00 0.0053 0.000 41 47 0.51914 42 47 0.12469 42 48 0.11503 43 48 -0.34109 44 49 -0.14558 45 48 0.10074 45 49 -0.10645 14 Singlet-A 9.0251 137.38 0.0038 0.000 42 48 -0.21474 43 48 -0.27994 44 49 0.50279 44 51 -0.11819 45 49 -0.25012 15 Singlet-A 9.0807 136.54 0.0028 0.000 40 47 0.68778 16 Singlet-A 9.1407 135.64 0.0052 0.000 39 47 0.56017 39 48 -0.10607 44 49 0.11205 45 49 0.31047 46 50 0.14459 17 Singlet-A 9.1571 135.40 0.0042 0.000 39 47 -0.30939 44 49 0.18327 45 48 0.10485 45 49 0.27973 45 50 -0.16601 45 51 0.15343 46 50 0.36372 46 51 -0.17775 18 Singlet-A 9.2028 134.72 0.0034 0.000 42 48 -0.10548 43 49 0.61215 43 51 -0.18653 19 Singlet-A 9.2779 133.63 0.0012 0.000 42 48 0.15474 42 49 0.50006 42 50 0.13023 43 50 -0.12143 44 50 0.14394 45 50 0.23254 45 51 -0.12930 46 50 0.18051 20 Singlet-A 9.2928 133.42 0.0078 0.000 42 49 0.34498 42 50 0.10656 44 50 -0.18942 44 51 0.10006 45 50 -0.33079 45 51 0.16472 46 50 -0.31295 46 51 0.13156 PT2812.100S Fri Sep 30 02:15:56 2022 -24.66371 -24.65116 -24.64633 -19.18107 -19.15395 -19.15378 -19.14906 -19.14134 -19.14085 -6.87620 -1.21339 -1.17011 -1.16705 -1.08165 -1.04863 -1.04450 -1.03520 -1.03193 -1.02109 -0.60820 -0.60198 -0.56948 -0.56800 -0.55901 -0.55515 -0.55016 -0.53842 -0.51398 -0.50433 -0.46283 -0.44828 -0.44055 -0.43455 -0.41674 -0.41290 -0.40601 -0.40000 -0.39251 -0.38551 -0.38105 -0.37711 -0.35360 -0.35097 -0.34169 -0.34156 -0.33371 -0.01853 0.00236 0.01670 0.03289 0.04092 0.05536 0.07920 0.08350 0.10297 0.10905 0.11323 0.12583 0.13060 0.13555 0.14112 0.15287 0.15550 0.16801 0.16991 0.17751 0.18058 0.18165 0.19411 0.19692 0.20693 0.21429 0.22053 0.22682 0.22976 0.24398 0.24646 0.25704 0.25803 0.26841 0.27616 0.27750 0.28299 0.28733 0.29432 0.30499 0.31409 0.32298 0.33567 0.34313 0.35272 0.35722 0.36462 0.37263 0.37837 0.39487 0.41522 0.43039 0.45220 0.46333 0.48550 0.48779 0.48856 0.50639 0.51711 0.53302 0.54194 0.55331 0.56174 0.56621 0.57641 0.58153 0.61288 0.62483 0.63856 0.64908 0.67874 0.75454 0.91758 0.92240 0.93320 0.94048 0.94922 0.95564 0.96596 0.97881 0.98662 1.00556 1.01385 1.02079 1.04487 1.05500 1.06415 1.06742 1.07963 1.08824 1.11223 1.15343 1.22011 1.23342 1.24794 1.26109 1.27583 1.27965 1.29373 1.31046 1.31875 1.32504 1.34515 1.34959 1.35403 1.37256 1.39577 1.40524 1.41011 1.41676 1.43182 1.44329 1.44968 1.45103 1.45859 1.48099 1.49352 1.50630 1.51869 1.52908 1.57337 1.59436 1.60072 1.62167 1.64432 1.65142 1.70156 1.70963 1.73399 1.76116 1.78397 1.80526 1.84659 1.91150 1.95945 1.99460 2.00143 2.01382 2.02175 2.03065 2.03886 2.11908 2.15187 2.24598 2.25833 2.26640 2.29377 2.30826 2.33212 2.33547 2.37268 2.41967 2.45607 2.48363 2.52323 2.57714 2.59232 2.67433 2.68760 2.70644 2.71752 2.73736 2.78356 2.84542 3.07544 3.08850 3.09356 3.09941 3.10423 3.12881 3.14893 3.16582 3.18503 3.19305 3.22545 3.25046 3.27791 3.27847 3.29139 3.30630 3.33298 3.44208 3.63656 3.65188 3.66305 3.70832 3.72561 3.74972 3.77228 3.79177 3.80736 3.81339 3.82179 3.84617 3.86384 3.86520 3.87433 3.88536 3.89449 3.90059 3.90635 3.94475 3.98392 4.07504 4.24165 4.26561 4.38049 4.62529 4.65569 4.94894 4.95895 4.96732 4.98958 5.00525 5.05038 5.30513 5.35990 5.37240 5.38551 5.41114 5.50674 5.59436 5.60768 5.63373 5.64264 5.65619 5.77251 6.29397 6.33775 6.36092 6.38101 6.41630 6.45785 6.56252 6.57549 6.68548 14.53856 49.84476 49.86201 49.87993 49.89073 49.90775 49.93633 66.81748 66.83163 66.85119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.820460 -0.439728 -0.334383 -0.320099 -0.807747 0.505076 0.561095 0.431033 0.266507 0.259383 -0.709542 0.444586 -0.667895 0.276149 0.277309 0.396218 -0.567362 0.300813 -0.718374 0.286583 -0.546558 0.286477 -0.00000 -1.1365 2.7918 -1.8273 3.5249 -55.7363 -56.8495 -61.8623 -3.8987 -2.4076 -1.4682 2.4131 1.2998 -3.7129 -3.8987 -2.4076 -1.4682 3.5417 9.9558 -3.1940 7.1459 5.0687 -9.3776 -27.9662 20.6224 -0.2380 -2.2312 -1513.6447 -657.4449 -422.2015 -99.5852 48.5676 1.1258 -29.0692 45.8119 -9.5643 -343.2731 -307.0295 -164.1562 -40.0467 -66.6223 -17.7281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5492248 RMSD=2.351e-09 PG=C01 [X(B1F3H12O6)] 0 1.017664102 0.3254942099 0.3166417599 0 -0.1559878919 0.1247396514 1.1363706864 0 1.0462243206 1.6339695033 -0.1240476415 0 2.1266434662 -0.0783203901 1.0208104705 0 0.8816857022 -0.5665232117 -0.9033292324 0 0.7980036957 -1.550881712 -0.6921991615 0 0.1879300562 -0.2805607285 -1.594141779 0 -2.4686342884 1.9938104435 -0.8206751945 0 -0.9012440779 2.9617023379 0.4277144235 0 1.3200295955 -2.1846492797 2.8395119367 0 -0.8506987397 0.0761808675 -2.6592930972 0 -1.6124172153 0.6239977854 -2.3337653735 0 0.6774314176 -3.0340573026 -0.1515379979 0 -0.0128307131 -3.6308367605 -0.4550788633 0 -0.4982839992 0.5316060776 -3.4302735055 0 0.5845124863 -2.9479627412 0.8279773291 0 -1.6849038351 2.4424251014 0.6455052321 0 -1.3076916129 1.6284396359 1.0159068343 0 -2.7600118181 1.647226247 -1.6985509281 0 -3.7019217618 1.4670566697 -1.6378113728 0 0.4533144885 -2.3031006597 2.4354994559 0 0.1489968844 -1.4010233356 2.2432882388 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0177,.3255,.3166;-.156,.1247,1.1364;1.0462,1.634,-.124;2.1266,-.0783,1.0208;.8817,-.5665,-.9033;.798,-1.5509,-.6922;.1879,-.2806,-1.5941;-2.4686,1.9938,-.8207;-.9012,2.9617,.4277;1.32,-2.1846,2.8395;-.8507,.0762,-2.6593;-1.6124,.624,-2.3338;.6774,-3.0341,-.1515;-.0128,-3.6308,-.4551;-.4983,.5316,-3.4303;.5845,-2.948,.828;-1.6849,2.4424,.6455;-1.3077,1.6284,1.0159;-2.76,1.6472,-1.6986;-3.7019,1.4671,-1.6378;.4533,-2.3031,2.4355;.149,-1.401,2.2433; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF67 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 673.8822106306 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0209862556 0.000000 1.445585 0.000000 1.380989 2.304722 0.000000 1.374320 2.294557 2.325928 0.000000 1.517404 2.390604 2.340197 2.343198 0.000000 2.141681 2.657344 3.244640 2.620710 1.010218 0.000000 2.169529 2.781770 2.561888 3.261516 1.019948 1.673142 0.000000 4.028777 3.559745 3.601251 5.366691 4.217438 4.822061 3.581668 0.000000 3.262536 3.017608 2.420733 4.331467 4.171198 4.950259 3.973219 2.225310 0.000000 3.571711 3.226855 4.841436 2.897399 4.101139 3.625901 4.956257 6.723873 6.102111 0.000000 3.522659 3.859021 3.528809 4.736201 2.549046 3.038916 1.529889 3.110552 4.225921 6.329318 0.000000 3.745810 3.796352 3.601565 5.072179 3.111919 3.637990 2.146280 2.213354 3.687330 6.576514 0.993120 0.000000 3.409038 3.511594 4.682653 3.494424 2.587592 1.583244 3.146818 5.968662 6.227109 3.175029 4.277569 4.835999 0.000000 4.160532 4.081367 5.380461 4.401815 3.223524 2.244970 3.544308 6.148275 6.710453 3.836965 4.393468 4.918512 0.961636 0.000000 4.047216 4.597493 3.812065 5.203307 3.081502 3.676162 2.121764 3.581944 4.577315 7.070680 0.962299 1.565937 4.984613 5.139395 0.000000 3.341348 3.175681 4.702513 3.263464 2.959221 2.075657 3.624772 6.038285 6.106703 2.273742 4.833873 5.251859 0.987672 1.571423 5.604690 0.000000 3.448684 2.819610 2.950402 4.585074 4.247357 4.888843 3.992265 1.721968 0.964989 5.937433 4.149301 3.491130 6.017289 6.394656 4.655241 5.851481 0.000000 2.755706 1.897906 2.615425 3.835063 3.646190 4.178476 3.562797 2.203252 1.512865 4.976957 4.015650 3.510280 5.200242 5.612526 4.650452 4.955725 0.970597 0.000000 4.480939 4.139527 4.119062 5.852507 4.335323 4.888774 3.523865 0.987769 3.115103 7.205833 2.652675 1.663571 6.010298 6.078748 3.059229 6.219723 2.698666 3.078615 0.000000 5.234266 4.698037 4.986405 6.590040 5.067975 5.500133 4.264624 1.570407 3.787368 7.655154 3.332782 2.358205 6.453508 6.402872 3.788309 6.629180 3.198944 3.577793 0.960908 0.000000 3.423092 2.820176 4.733217 3.122663 3.787741 3.235296 4.516537 6.132202 5.795186 0.963562 5.772204 5.964984 2.697645 3.214906 6.583950 1.737005 5.504187 4.535790 6.559034 6.933393 0.000000 2.728995 1.909512 3.952275 2.674898 3.336829 3.010109 3.997852 5.269228 4.840732 1.529990 5.216975 5.305913 2.946394 3.504203 6.028543 2.141448 4.548428 3.578555 5.769944 6.174009 0.971235 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.5029,-.6154,.8125;.3777,-.9466,-.589;-.5938,-1.1039,1.495;1.7206,-1.0607,1.268;.4791,.8974,.9289;1.2139,1.366,.418;-.4223,1.3465,.7673;-3.1012,-.2889,-.9582;-2.3293,-2.0779,.1168;3.5836,-1.0128,-.9505;-1.7366,2.0873,.5138;-2.3842,1.6045,-.064;2.4276,1.901,-.4464;2.3204,2.6076,-1.0899;-2.2173,2.3402,1.3083;2.7725,1.1112,-.9289;-2.299,-1.8053,-.8084;-1.3547,-1.6321,-.9509;-3.4296,.6422,-.9292;-3.7946,.845,-1.7946;3.001,-.5042,-1.5252;2.1186,-.8795,-1.3709; 1.0538561 0.5697460 0.5033990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.62D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554076555535 -783.591030784082 -0.036954228546 -783.591215119171 -0.000184335089 -783.591481820562 -0.000266701391 -783.591497063987 -0.000015243425 -783.591498131162 -0.000001067175 -783.591498194050 -0.000000062888 -783.591498204952 -0.000000010902 -783.591498204982 -0.000000000030 -783.591498205094 -0.000000000112 -783.591498205 10 7.810583907211e+02 -3.207345333525e+03 9.688342202241e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1416.700S Fri Sep 30 02:19:14 2022 -24.65968 -24.64747 -24.64293 -19.17782 -19.15279 -19.15272 -19.14792 -19.14006 -19.13949 -6.86409 -1.20761 -1.16508 -1.16202 -1.07807 -1.04631 -1.04201 -1.03259 -1.02940 -1.01856 -0.60456 -0.59711 -0.56708 -0.56555 -0.55623 -0.55264 -0.54690 -0.53417 -0.50935 -0.49996 -0.46108 -0.44632 -0.43910 -0.43221 -0.41529 -0.41102 -0.40408 -0.39818 -0.39056 -0.38417 -0.37856 -0.37557 -0.35293 -0.35037 -0.34125 -0.34088 -0.33305 -0.01814 0.00213 0.01623 0.03241 0.04006 0.05427 0.07818 0.08258 0.10057 0.10822 0.11101 0.12414 0.12934 0.13486 0.13985 0.15076 0.15296 0.16498 0.16759 0.17532 0.17631 0.17866 0.19025 0.19355 0.20123 0.21103 0.21747 0.22363 0.22550 0.23128 0.24075 0.24744 0.25475 0.25813 0.26334 0.27095 0.27581 0.28075 0.29025 0.29678 0.30369 0.30732 0.31760 0.32851 0.34227 0.34484 0.35512 0.36246 0.36793 0.38486 0.39613 0.40464 0.41884 0.43108 0.43727 0.45475 0.45892 0.46959 0.47055 0.49896 0.50017 0.50792 0.51547 0.53269 0.53647 0.54189 0.55061 0.55559 0.57066 0.57739 0.59039 0.61573 0.61983 0.61993 0.63688 0.65060 0.65204 0.66137 0.67241 0.69873 0.70619 0.71259 0.71528 0.75737 0.76823 0.77675 0.78929 0.80156 0.80936 0.81669 0.81929 0.83603 0.84049 0.86285 0.86959 0.87836 0.88250 0.90465 0.92976 0.93270 0.93900 0.94333 0.95851 0.96199 0.96351 0.98060 1.00337 1.01399 1.01800 1.02299 1.03694 1.04403 1.05047 1.05625 1.06755 1.08021 1.09173 1.10921 1.11193 1.11765 1.12549 1.13678 1.14944 1.16552 1.17172 1.17899 1.18573 1.20115 1.20555 1.21113 1.21649 1.23274 1.24846 1.26162 1.27421 1.27991 1.28835 1.29421 1.31618 1.32551 1.33376 1.34982 1.35573 1.36500 1.37086 1.37490 1.38741 1.39665 1.41991 1.42848 1.43272 1.44176 1.45063 1.46639 1.47698 1.48285 1.49270 1.50149 1.51585 1.53284 1.53931 1.54641 1.56657 1.57249 1.59214 1.60543 1.62601 1.63753 1.65441 1.66120 1.67202 1.67734 1.70367 1.71634 1.72650 1.74124 1.75827 1.78665 1.80613 1.83327 1.84507 1.86536 1.90666 1.96402 1.99256 2.01415 2.03043 2.06767 2.13738 2.16886 2.18306 2.19387 2.20319 2.21707 2.23500 2.26543 2.28731 2.33397 2.36935 2.49413 2.55906 2.59412 2.63144 2.65442 2.67997 2.70005 2.72007 2.74045 2.76196 2.77721 2.79414 2.80686 2.82068 2.83702 2.87328 2.90295 2.98261 3.04520 3.08956 3.10146 3.13346 3.16091 3.17073 3.17513 3.20865 3.22238 3.23912 3.26146 3.28885 3.31047 3.31819 3.33091 3.35978 3.37372 3.38068 3.38577 3.40386 3.41414 3.41721 3.44559 3.45578 3.47504 3.48673 3.50101 3.51777 3.53728 3.56399 3.61635 3.62858 3.63470 3.70836 3.75365 3.76646 3.79505 3.80550 3.82428 3.96205 3.98648 4.00385 4.01574 4.02797 4.05174 4.12555 4.14430 4.16103 4.17380 4.18846 4.19741 4.25168 4.26902 4.28754 4.29632 4.31632 4.33263 4.38809 4.59935 4.60816 4.61189 4.62566 4.63570 4.64830 4.65515 4.68103 4.68886 4.70575 4.72137 4.74758 4.75217 4.76157 4.77659 4.79209 4.82479 4.83347 4.83995 4.84818 4.88170 4.91015 4.93941 4.94418 4.96663 4.98540 5.01863 5.03902 5.04496 5.06322 5.07942 5.08358 5.10153 5.12662 5.13023 5.15192 5.15992 5.17521 5.18411 5.21192 5.22580 5.23568 5.24569 5.26560 5.27365 5.28224 5.28448 5.31479 5.33010 5.36619 5.37714 5.39487 5.41022 5.42718 5.44372 5.45430 5.45821 5.47861 5.49881 5.51335 5.53607 5.56661 5.57977 5.58827 5.59338 5.59843 5.60656 5.65771 5.67373 5.71627 5.72212 5.72821 5.75340 5.76856 5.79000 5.79791 5.82655 5.87087 5.93932 6.08031 6.39615 6.46410 6.50344 6.51325 6.52221 6.60905 6.64321 6.64839 6.65095 6.66661 6.68668 6.71532 6.72993 6.74865 6.76916 6.84407 6.86903 6.89882 6.91548 6.93283 6.93881 6.94593 6.95656 6.98413 7.00551 7.01103 7.02406 7.03719 7.06417 7.07155 7.10147 7.11493 7.20076 7.24177 7.32107 7.36962 7.43078 7.44579 7.48172 7.63588 8.00737 8.04978 14.35008 14.35898 14.36090 14.37621 14.37971 14.38387 14.39314 14.39809 14.41192 14.41908 14.42324 14.42751 14.44121 14.44615 14.45572 14.46569 14.46686 14.59911 14.64263 14.65241 14.65473 14.66087 14.66386 14.78709 14.94687 15.02634 15.03086 15.04645 15.07260 15.09193 16.01783 19.34042 19.34147 19.35938 19.36960 19.37627 19.38809 19.40420 19.43351 19.44699 19.46963 19.51817 19.53326 19.59782 19.61160 19.62137 49.98685 49.99817 50.00308 50.01539 50.02423 50.09288 66.98914 67.05246 67.08861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.104100 -0.455560 -0.327216 -0.358178 -1.125997 0.553599 0.666176 0.461185 0.258064 0.239513 -0.731438 0.485087 -0.667280 0.228725 0.238107 0.436457 -0.595284 0.320239 -0.706007 0.237218 -0.572110 0.310603 -0.00000 -1.0947 2.8438 -1.8168 3.5477 -54.9492 -56.4099 -61.2787 -3.5495 -2.4113 -1.2401 2.5967 1.1361 -3.7328 -3.5495 -2.4113 -1.2401 3.4308 10.4672 -3.4485 6.4890 5.2627 -9.6974 -26.6197 19.8691 -0.2118 -2.2015 -1499.7196 -654.1724 -418.5889 -96.0445 45.7016 3.2759 -28.0433 42.8193 -8.9587 -340.8253 -303.8507 -163.4487 -37.7575 -63.2806 -16.9822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5914982 RMSD=2.101e-09 Dipole=-0.9865405,-0.6564627,-0.7375751 Quadrupole=-2.2587339,-0.0949915,2.3537254,0.3770244,3.1666703,-1.2664345 PG=C01 [X(B1F3H12O6)] 0 1.017664102 0.3254942099 0.3166417599 0 -0.1559878919 0.1247396514 1.1363706864 0 1.0462243206 1.6339695033 -0.1240476415 0 2.1266434662 -0.0783203901 1.0208104705 0 0.8816857022 -0.5665232117 -0.9033292324 0 0.7980036957 -1.550881712 -0.6921991615 0 0.1879300562 -0.2805607285 -1.594141779 0 -2.4686342884 1.9938104435 -0.8206751945 0 -0.9012440779 2.9617023379 0.4277144235 0 1.3200295955 -2.1846492797 2.8395119367 0 -0.8506987397 0.0761808675 -2.6592930972 0 -1.6124172153 0.6239977854 -2.3337653735 0 0.6774314176 -3.0340573026 -0.1515379979 0 -0.0128307131 -3.6308367605 -0.4550788633 0 -0.4982839992 0.5316060776 -3.4302735055 0 0.5845124863 -2.9479627412 0.8279773291 0 -1.6849038351 2.4424251014 0.6455052321 0 -1.3076916129 1.6284396359 1.0159068343 0 -2.7600118181 1.647226247 -1.6985509281 0 -3.7019217618 1.4670566697 -1.6378113728 0 0.4533144885 -2.3031006597 2.4354994559 0 0.1489968844 -1.4010233356 2.2432882388