Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF67 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4188,1.7541,1.5466;1.3349,1.3273,1.5295;.3439,2.2305,.6613;2.3073,-.4185,1.1361;1.3446,-.9466,-2.6661;.4572,-.7806,-2.3112;-1.0454,-.1371,1.2965;-.3061,.9022,1.488;1.6106,-1.7604,-2.2295;-1.9923,-.1039,1.5508;2.6462,.4835,1.1508;2.8069,.7016,.214;-3.7165,-.4606,1.7147;-4.1614,-.1304,.9304;-3.6189,-1.405,1.5583;.3007,2.6182,-.9057;1.1322,2.2407,-1.2518;-.3869,2.043,-1.2566;2.5613,1.1327,-1.5825;2.1762,.3361,-2.0341;3.2731,1.4544,-2.1394;-.7779,-1.0193,.157;-1.7176,-2.0305,.0815;-.8305,-.2668,-1.0642;.5191,-1.5315,.2817; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071812/Gau-3708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071812/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF67/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 24 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0108 1.0082 1.1201 1.6046 1.6148 0.9637 0.9701 0.961 1.6542 1.8647 1.2898 0.981 1.4658 1.7683 0.9751 1.8638 0.9603 0.9623 0.9765 0.9627 1.8383 0.9934 0.9593 1.3824 1.4354 1.4001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 5 8 8 10 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 6 7 7 7 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 24 10 22 22 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.5964 105.3383 105.3935 103.4116 100.8019 110.1112 157.448 119.1783 119.7212 113.4559 163.4061 102.0275 104.1094 104.6276 162.9427 107.8591 94.8186 104.5742 103.1985 103.2598 104.3615 163.4719 93.9225 107.6861 122.6386 105.2869 118.6298 107.0233 111.0129 109.8273 108.6632 108.1871 111.53 107.5522 113.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 1 1 1 5 2 3 8 20 2 3 8 20 11 16 7 19 11 16 7 19 6 9 4 4 6 9 4 4 -1 -1 -1 -1 -2 -2 -2 -2 165.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.4219 174.3331 176.4685 180.0491 178.7262 184.8742 187.3327 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 9 20 6 6 6 9 9 9 5 8 22 8 8 8 10 10 10 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 19 19 19 19 19 19 24 10 10 22 22 22 22 22 22 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 17 21 12 17 21 22 13 13 23 24 25 23 24 25 14 15 19 19 17 20 21 15 19 19 12 20 21 6 6 6 160.3596 -52.7761 -90.9949 55.8694 -112.7771 -5.9715 -5.1838 101.6218 5.1174 111.7454 -102.458 4.17 75.4852 -38.4281 76.0296 -21.3029 -148.2715 -31.5584 -128.8909 104.1405 -59.0972 164.6669 15.2082 -176.7311 -57.1322 60.265 -27.4539 92.145 -150.4578 -80.1052 26.9009 -34.3493 72.3688 37.6952 -69.7171 165.5927 100.0764 40.7614 -66.8907 -43.5797 65.958 -174.3736 141.6496 -97.0399 23.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 816.5314279667 25 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= 326 RedAO= T EigKep= 1.90D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 51 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00029 0.00113 0.00317 0.00480 0.00529 0.00570 0.00798 0.01050 0.01250 0.01467 0.01569 0.01793 0.01937 0.02296 0.02744 0.02849 0.03338 0.03691 0.03738 0.04467 0.04629 0.05006 0.05351 0.05847 0.05954 0.06149 0.06355 0.06550 0.07165 0.07858 0.07928 0.08724 0.09176 0.09501 0.09832 0.10137 0.10570 0.10620 0.11129 0.11928 0.13704 0.14447 0.16590 0.16970 0.18040 0.19290 0.20389 0.22175 0.24581 0.26567 0.33579 0.37283 0.37519 0.43356 0.43617 0.44536 0.48750 0.50549 0.51338 0.51743 0.52980 0.53689 0.54947 0.55079 0.55130 0.55540 0.55891 0.60569 -4.38699003e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.92603 1.91889 2.02202 2.99358 3.02651 1.83805 1.84138 1.82027 3.20486 3.44360 2.63386 1.84717 2.74153 3.41891 1.84486 3.57357 1.81760 1.83083 1.84649 1.83372 3.56442 1.87554 1.81849 2.64020 2.73390 2.69859 1.80572 1.81250 1.79921 1.82007 1.80745 2.03232 2.83720 2.16954 2.09455 1.97915 2.73643 1.76992 1.86598 1.82668 2.78052 2.19213 1.58584 1.85734 1.85682 1.78736 1.82164 2.79558 1.61271 1.78965 2.20018 1.79375 2.13465 1.87196 1.95094 1.89851 1.93900 1.91265 1.91598 1.84350 1.93223 2.86101 2.84909 3.01065 2.98221 3.16717 3.07824 3.30795 3.32301 2.03737 -0.79365 -2.40540 1.04676 -1.72810 0.14046 0.09434 1.96291 -0.14309 1.72163 -1.97476 -0.11004 1.78166 -0.35256 1.23454 -0.39281 -2.66534 -0.70278 -2.33013 1.68053 -1.41664 -2.92883 -0.08866 3.08240 -1.08648 0.93555 0.22793 2.34224 -1.91891 -1.99751 -0.06014 -0.83135 1.03707 0.66043 -1.14866 2.99582 1.80311 0.82849 -1.05389 -0.65827 1.14700 -3.03805 2.49756 -1.64801 0.41485 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00024 0.00019 0.00018 -0.00001 -0.00002 0.00000 0.00016 0.00035 -0.00055 0.00001 0.00010 0.00004 -0.00002 0.00033 -0.00001 -0.00001 -0.00001 0.00002 0.00021 -0.00001 -0.00000 0.00003 -0.00006 -0.00011 0.00001 0.00000 -0.00013 -0.00008 -0.00035 -0.00029 -0.00009 -0.00006 -0.00004 -0.00005 0.00016 0.00001 0.00002 -0.00003 -0.00005 -0.00013 0.00012 0.00003 -0.00003 -0.00035 -0.00005 -0.00005 0.00000 -0.00009 -0.00004 0.00019 0.00001 -0.00004 -0.00004 -0.00006 0.00003 0.00002 -0.00001 0.00008 0.00014 -0.00007 0.00001 0.00029 0.00011 0.00011 0.00000 -0.00001 -0.00010 -0.00028 0.00022 -0.00026 0.00024 -0.00006 -0.00009 -0.00020 -0.00024 0.00009 -0.00007 0.00011 -0.00005 -0.00318 -0.00266 0.00072 0.00068 0.00056 0.00112 0.00109 0.00096 0.00251 0.00049 -0.00007 -0.00031 -0.00035 -0.00028 0.00023 0.00019 0.00026 -0.00017 -0.00008 0.00008 0.00008 0.00002 -0.00017 -0.00000 0.00012 0.00031 0.00073 -0.00041 -0.00048 -0.00036 0.00009 0.00001 0.00005 0.00002 -0.00002 -0.00005 -0.00010 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00010 0.00009 -0.00000 -0.00006 -0.00006 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00006 0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00004 -0.00010 0.00003 0.00007 0.00003 -0.00005 -0.00001 0.00002 0.00005 -0.00001 -0.00004 0.00003 -0.00006 0.00001 0.00000 0.00014 -0.00000 -0.00004 -0.00001 0.00009 -0.00007 0.00002 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00004 -0.00006 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00012 -0.00008 0.00013 -0.00008 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00000 -0.00009 0.00004 -0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00008 0.00014 0.00007 0.00008 0.00006 -0.00015 -0.00014 -0.00016 -0.00004 -0.00007 -0.00002 0.00003 0.00008 0.00005 -0.00002 -0.00006 0.00020 0.00005 -0.00023 -0.00013 -0.00010 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00019 0.00009 0.00021 -0.00001 -0.00001 0.00000 0.00015 0.00026 -0.00046 0.00001 0.00004 -0.00002 -0.00001 0.00036 -0.00001 -0.00001 -0.00002 0.00001 0.00020 -0.00002 -0.00000 0.00000 -0.00000 -0.00006 0.00001 0.00001 -0.00010 -0.00009 -0.00039 -0.00038 -0.00007 0.00001 -0.00001 -0.00010 0.00015 0.00003 0.00007 -0.00004 -0.00010 -0.00010 0.00006 0.00004 -0.00003 -0.00021 -0.00005 -0.00009 -0.00001 0.00001 -0.00011 0.00021 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00004 0.00014 -0.00005 -0.00003 0.00023 0.00012 0.00009 -0.00002 0.00000 -0.00009 -0.00015 0.00014 -0.00013 0.00016 -0.00012 -0.00014 -0.00023 -0.00025 0.00006 -0.00006 0.00007 -0.00005 -0.00327 -0.00262 0.00068 0.00065 0.00053 0.00116 0.00113 0.00101 0.00250 0.00041 0.00007 -0.00023 -0.00026 -0.00022 0.00009 0.00005 0.00010 -0.00021 -0.00016 0.00007 0.00011 0.00010 -0.00012 -0.00002 0.00005 0.00052 0.00078 -0.00063 -0.00061 -0.00046 0.00011 0.00006 0.00008 1.92600 1.91887 2.02222 2.99368 3.02673 1.83804 1.84137 1.82027 3.20502 3.44386 2.63340 1.84718 2.74157 3.41889 1.84485 3.57393 1.81759 1.83082 1.84647 1.83373 3.56461 1.87553 1.81848 2.64020 2.73390 2.69853 1.80574 1.81251 1.79911 1.81998 1.80706 2.03194 2.83714 2.16955 2.09454 1.97906 2.73658 1.76995 1.86604 1.82664 2.78042 2.19202 1.58590 1.85737 1.85679 1.78715 1.82159 2.79549 1.61270 1.78966 2.20007 1.79396 2.13464 1.87194 1.95091 1.89850 1.93902 1.91265 1.91598 1.84354 1.93237 2.86095 2.84906 3.01088 2.98234 3.16726 3.07822 3.30795 3.32292 2.03721 -0.79351 -2.40554 1.04692 -1.72822 0.14032 0.09412 1.96266 -0.14303 1.72157 -1.97469 -0.11009 1.77839 -0.35518 1.23522 -0.39217 -2.66481 -0.70162 -2.32901 1.68154 -1.41414 -2.92843 -0.08860 3.08217 -1.08675 0.93534 0.22802 2.34229 -1.91881 -1.99772 -0.06030 -0.83129 1.03719 0.66052 -1.14878 2.99580 1.80317 0.82901 -1.05311 -0.65890 1.14640 -3.03851 2.49767 -1.64795 0.41492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001564 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.192667e-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 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 24 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0192 1.0154 1.07 1.5841 1.6016 0.9727 0.9744 0.9632 1.6959 1.8223 1.3938 0.9775 1.4508 1.8092 0.9763 1.8911 0.9618 0.9688 0.9771 0.9704 1.8862 0.9925 0.9623 1.3971 1.4467 1.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 5 8 8 10 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 6 7 7 7 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 24 10 22 22 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 103.4604 103.8484 103.0872 104.2822 103.5592 116.4434 162.5598 124.3055 120.0089 113.397 156.7859 101.4088 106.9126 104.6609 159.3121 125.5996 90.8619 106.4177 106.3878 102.4083 104.3722 160.1752 92.4016 102.5396 126.061 102.7742 122.3066 107.2554 111.7807 108.7769 111.0967 109.5865 109.7773 105.625 110.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 1 1 1 2 3 8 20 2 3 8 11 16 7 19 11 16 7 6 9 4 4 6 9 4 -1 -1 -1 -1 -2 -2 -2 163.9237 -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 = 0.0 163.2407 172.4974 170.8682 181.4657 176.3704 189.5316 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 20 6 6 6 9 9 9 5 8 22 8 8 8 10 10 10 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 19 19 19 19 19 19 24 10 10 22 22 22 22 22 22 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 17 21 12 17 21 22 13 13 23 24 25 23 24 25 14 15 19 19 17 20 21 15 19 19 12 20 21 6 6 116.7326 -45.473 -137.8193 59.9751 -99.0131 8.0478 5.4054 112.4663 -8.1986 98.6421 -113.1453 -6.3045 102.0816 -20.2003 70.7337 -22.5065 -152.7126 -40.2665 -133.5068 96.2871 -81.1673 -167.8097 -5.08 176.6085 -62.2508 53.6033 13.0597 134.2004 -109.9454 -114.4487 -3.4459 -47.633 59.42 37.8397 -65.8133 171.6481 103.3108 47.4692 -60.3833 -37.7158 65.7184 -174.0675 143.0996 -94.424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265350953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4188,1.7541,1.5466;1.3349,1.3273,1.5295;.3439,2.2305,.6613;2.3073,-.4185,1.1361;1.3446,-.9466,-2.6661;.4572,-.7806,-2.3112;-1.0454,-.1371,1.2965;-.3061,.9022,1.488;1.6107,-1.7604,-2.2295;-1.9923,-.1039,1.5508;2.6462,.4835,1.1508;2.8069,.7016,.214;-3.7165,-.4606,1.7147;-4.1614,-.1304,.9304;-3.6189,-1.4051,1.5583;.3007,2.6182,-.9057;1.1322,2.2407,-1.2518;-.3869,2.043,-1.2566;2.5613,1.1327,-1.5825;2.1762,.3361,-2.0341;3.2732,1.4544,-2.1394;-.7779,-1.0193,.157;-1.7176,-2.0304,.0815;-.8305,-.2668,-1.0642;.5191,-1.5315,.2817; 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0.9859696 0.4990359 0.4279436 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -6.77586322e-01 3.43664969e-01 -5.99263514e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001364874 0.002532607 0.001000821 -0.001393794 0.001291762 0.000435556 0.000176061 -0.000403819 0.001801826 -0.001470872 -0.004502853 -0.000694034 0.001563818 0.001454390 -0.001322740 -0.004298215 0.000344055 0.002139352 -0.002165228 0.000970306 0.001933984 -0.000131383 -0.000950224 -0.000558350 0.000718593 -0.003401230 0.001038890 0.001216649 -0.000249238 -0.000225335 0.000739751 0.001570245 0.001767165 0.000703377 0.000033282 -0.002418534 0.001564129 0.002027678 0.002209493 -0.002680233 0.001286153 -0.002264477 0.000422434 -0.004193204 -0.000998807 0.000142185 0.002486416 0.001236930 0.001769768 -0.000903684 -0.001331866 -0.002914008 -0.002894479 -0.001947186 -0.000636001 0.002084709 0.003661664 0.000047174 -0.001322413 -0.001942767 0.002638556 0.000957002 -0.001962794 -0.001573469 0.000745233 0.003340220 -0.006856737 -0.005204742 0.001912750 0.001569625 0.006691950 -0.006643722 0.009482944 -0.000449903 -0.000168039 0.009482944 0.002566318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028654521809 -860.028654970295 -0.000000448487 -860.028654966955 0.000000003341 -860.028654978365 -0.000000011411 -860.028654978447 -0.000000000082 -860.028654978497 -0.000000000049 -860.028654978 6 8.574047555415e+02 -3.683165361801e+03 1.144214958185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT24600.500S Tue Apr 25 01:05:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.723623 0.425932 0.430921 0.271468 -0.536417 0.281753 -0.986877 0.574477 0.263663 0.475045 -0.561727 0.359272 -0.536378 0.268916 0.285222 -0.551740 0.349232 0.266885 -0.795691 0.440018 0.312569 0.932065 -0.364462 -0.452964 -0.427561 -0.00000 -24.65531 -24.64631 -24.64494 -19.18868 -19.16257 -19.15161 -19.15010 -19.14964 -19.14766 -19.13138 -6.86383 -1.20391 -1.16259 -1.15769 -1.09801 -1.05604 -1.04127 -1.04032 -1.03871 -1.03211 -1.01587 -0.59223 -0.58954 -0.58522 -0.57954 -0.56145 -0.56026 -0.55786 -0.55549 -0.53303 -0.50600 -0.50309 -0.46592 -0.45879 -0.43561 -0.43212 -0.42858 -0.42099 -0.41695 -0.41636 -0.39802 -0.39565 -0.39134 -0.37519 -0.36647 -0.35964 -0.34700 -0.34523 -0.34381 -0.34226 -0.33240 -0.01921 -0.00348 0.02027 0.03280 0.03386 0.06505 0.07709 0.08093 0.09148 0.10430 0.11076 0.12206 0.12930 0.13170 0.13480 0.14419 0.15327 0.15445 0.15966 0.16561 0.16735 0.17860 0.18141 0.18831 0.19769 0.20071 0.20612 0.21158 0.21968 0.22422 0.22892 0.23119 0.23928 0.24085 0.24971 0.25260 0.26009 0.26493 0.26546 0.28244 0.29074 0.29655 0.29846 0.31512 0.31688 0.32864 0.33613 0.34837 0.35252 0.36724 0.37584 0.38632 0.39151 0.42036 0.42403 0.44158 0.45190 0.46380 0.47072 0.48203 0.49668 0.49853 0.50047 0.50947 0.51930 0.52257 0.53283 0.54047 0.55257 0.56747 0.58537 0.59178 0.61505 0.62301 0.62697 0.63328 0.65872 0.67778 0.70001 0.77886 0.91274 0.92002 0.92848 0.93645 0.94838 0.95538 0.96401 0.96768 0.97726 0.98251 0.98953 1.00110 1.01840 1.03233 1.04062 1.04470 1.05701 1.06074 1.07662 1.08920 1.09065 1.14301 1.18672 1.21057 1.22704 1.23996 1.25273 1.27204 1.27842 1.29158 1.29768 1.31595 1.31718 1.33137 1.34814 1.36698 1.38398 1.38673 1.39752 1.40407 1.41797 1.42196 1.44316 1.45157 1.46194 1.47189 1.48614 1.49038 1.50220 1.50877 1.51552 1.53089 1.54552 1.56813 1.58413 1.59924 1.60660 1.63567 1.65802 1.67281 1.67881 1.69876 1.72224 1.75007 1.75752 1.78942 1.80121 1.82232 1.88851 1.97717 1.98488 2.01548 2.04002 2.05194 2.06530 2.11204 2.12633 2.16090 2.17008 2.19806 2.22424 2.23346 2.25768 2.27553 2.30555 2.32795 2.36920 2.39050 2.39925 2.45618 2.46994 2.50364 2.53942 2.61688 2.62377 2.66164 2.68224 2.69231 2.71674 2.76860 2.80667 2.81861 2.85331 2.91744 3.02890 3.05477 3.07893 3.08617 3.10225 3.11058 3.11617 3.12059 3.13460 3.13510 3.15445 3.17030 3.22580 3.26984 3.29490 3.30445 3.30572 3.31119 3.32093 3.34128 3.49742 3.53769 3.64561 3.64934 3.67533 3.69426 3.72206 3.77875 3.80361 3.80932 3.82054 3.84190 3.84939 3.85667 3.86716 3.87256 3.87793 3.88301 3.88849 3.89376 3.90934 3.93369 3.94802 3.98304 4.09744 4.21217 4.23115 4.36111 4.63687 4.67087 4.95781 4.96336 4.97873 4.98998 5.00754 5.02539 5.15103 5.29959 5.35496 5.37089 5.38021 5.40433 5.44901 5.56142 5.59345 5.60173 5.61071 5.62040 5.63712 5.66949 5.80674 6.31392 6.34304 6.41873 6.43164 6.44171 6.46067 6.54634 6.59708 6.66561 14.54658 49.85236 49.86727 49.87568 49.89886 49.91459 49.93479 49.95938 66.83823 66.84430 66.85398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660891 0.434414 0.415957 0.278918 -0.569169 0.294035 -0.994219 0.549375 0.269978 0.481304 -0.569816 0.348583 -0.553918 0.273332 0.279616 -0.556473 0.343726 0.284202 -0.774910 0.417522 0.323237 1.019688 -0.406682 -0.480266 -0.447545 -0.00000 -5.59470847e-01 1.21108331e-01 -1.58014130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4220 0.3078 -0.4016 1.5094 -45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533 18.8415 -8.7253 -10.1162 -4.1804 -8.1672 4.1533 5.1020 16.0988 -1.9427 4.0231 3.1474 -26.3035 10.2009 15.1355 10.8160 -1.5692 -1147.5915 -825.9750 -464.7231 -7.5325 -176.7619 4.6134 36.0359 -6.5972 4.5334 -468.8261 -411.5969 -213.5197 34.2426 -24.7930 -30.3362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.028655 5.398E-9 1.224E-5 12.7057171,-5.8362051,-6.869512,1.0408991,-8.9936316,0.4379198 C01 [X(B1F3H14O7)] 0.3789977 0.1948062 -0.4135875 0.000002470 0.000005586 -0.000007813 0.000012918 -0.000006683 0.000002433 0.000000957 -0.000001455 0.000016280 0.000008127 0.000000303 0.000000227 -0.000008455 -0.000021680 -0.000027583 0.000005804 0.000023700 0.000012074 0.000014506 0.000005866 -0.000005838 -0.000009990 -0.000009935 -0.000005576 0.000004943 0.000004753 0.000007641 -0.000002130 -0.000013080 -0.000007196 -0.000020385 0.000016985 -0.000005069 0.000012821 -0.000014536 0.000011948 -0.000013104 -0.000004352 0.000002695 0.000005941 0.000003848 0.000001641 0.000008256 0.000006505 0.000000801 -0.000004218 -0.000016073 -0.000007811 0.000002010 0.000020416 0.000010728 0.000002467 0.000001118 -0.000005134 -0.000013740 -0.000015883 -0.000023881 0.000004284 0.000007925 0.000010597 -0.000000593 -0.000001036 0.000006546 -0.000034649 0.000005598 0.000042748 0.000008237 0.000009622 -0.000003374 0.000005622 -0.000002691 -0.000023872 0.000007901 -0.000004822 -0.000003210 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF67 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; Optimization 7H2O-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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 24 8 10 22 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0192 1.0154 1.07 1.5841 1.6016 0.9727 0.9744 0.9632 1.6959 1.8223 1.3938 0.9775 1.4508 1.8092 0.9763 1.8911 0.9618 0.9688 0.9771 0.9704 1.8862 0.9925 0.9623 1.3971 1.4467 1.428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 6 6 9 5 8 8 10 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 6 1 1 1 5 5 5 6 7 7 7 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 24 10 22 22 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 103.4604 103.8484 103.0872 104.2822 103.5592 116.4434 162.5598 124.3055 120.0089 113.397 156.7859 101.4088 106.9126 104.6609 159.3121 125.5996 90.8619 106.4177 106.3878 102.4083 104.3722 160.1752 92.4016 102.5396 126.061 102.7742 122.3066 107.2554 111.7807 108.7769 111.0967 109.5865 109.7773 105.625 110.7084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 1 1 1 5 2 3 8 20 2 3 8 20 11 16 7 19 11 16 7 19 6 9 4 4 6 9 4 4 -1 -1 -1 -1 -2 -2 -2 -2 163.9237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.2407 172.4974 170.8682 181.4657 176.3704 189.5316 190.3945 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 9 20 6 6 6 9 9 9 5 8 22 8 8 8 10 10 10 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 19 19 19 19 19 19 24 10 10 22 22 22 22 22 22 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 17 21 12 17 21 22 13 13 23 24 25 23 24 25 14 15 19 19 17 20 21 15 19 19 12 20 21 6 6 6 116.7326 -45.473 -137.8193 59.9751 -99.0131 8.0478 5.4054 112.4663 -8.1986 98.6421 -113.1453 -6.3045 102.0816 -20.2003 70.7337 -22.5065 -152.7126 -40.2665 -133.5068 96.2871 -81.1673 -167.8097 -5.08 176.6085 -62.2508 53.6033 13.0597 134.2004 -109.9454 -114.4487 -3.4459 -47.633 59.42 37.8397 -65.8133 171.6481 103.3108 47.4692 -60.3833 -37.7158 65.7184 -174.0675 143.0996 -94.424 23.769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00033 0.00056 0.00069 0.00074 0.00270 0.00280 0.00382 0.00457 0.00476 0.00532 0.00698 0.00783 0.00917 0.00963 0.01045 0.01196 0.01244 0.01282 0.01492 0.01606 0.01868 0.01977 0.02123 0.02262 0.02336 0.02475 0.02673 0.02929 0.03155 0.03260 0.03693 0.03970 0.04197 0.04499 0.04974 0.05340 0.05678 0.05977 0.06248 0.06988 0.07708 0.08197 0.08872 0.09364 0.10184 0.12920 0.14226 0.16262 0.19594 0.21350 0.24475 0.26534 0.31173 0.33945 0.35096 0.35889 0.39658 0.43702 0.46493 0.47778 0.48903 0.49294 0.50454 0.50871 0.51119 0.53661 0.53934 0.54192 Angle between quadratic step and forces= 80.07 degrees. 1 2 3 0.00087882 0.00000218 0.00000000 0.00000266 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.92603 1.91889 2.02202 2.99358 3.02651 1.83805 1.84138 1.82027 3.20486 3.44360 2.63386 1.84717 2.74153 3.41891 1.84486 3.57357 1.81760 1.83083 1.84649 1.83372 3.56442 1.87554 1.81849 2.64020 2.73390 2.69859 1.80572 1.81250 1.79921 1.82007 1.80745 2.03232 2.83720 2.16954 2.09455 1.97915 2.73643 1.76992 1.86598 1.82668 2.78052 2.19213 1.58584 1.85734 1.85682 1.78736 1.82164 2.79558 1.61271 1.78965 2.20018 1.79375 2.13465 1.87196 1.95094 1.89851 1.93900 1.91265 1.91598 1.84350 1.93223 2.86101 2.84909 3.01065 2.98221 3.16717 3.07824 3.30795 3.32301 2.03737 -0.79365 -2.40540 1.04676 -1.72810 0.14046 0.09434 1.96291 -0.14309 1.72163 -1.97476 -0.11004 1.78166 -0.35256 1.23454 -0.39281 -2.66534 -0.70278 -2.33013 1.68053 -1.41664 -2.92883 -0.08866 3.08240 -1.08648 0.93555 0.22793 2.34224 -1.91891 -1.99751 -0.06014 -0.83135 1.03707 0.66043 -1.14866 2.99582 1.80311 0.82849 -1.05389 -0.65827 1.14700 -3.03805 2.49756 -1.64801 0.41485 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00014 0.00016 -0.00036 0.00059 -0.00002 0.00000 0.00003 0.00027 0.00000 -0.00041 0.00004 -0.00009 -0.00032 -0.00002 0.00068 -0.00000 0.00000 -0.00005 -0.00000 0.00091 -0.00001 -0.00000 -0.00007 0.00009 0.00011 0.00000 -0.00002 0.00000 -0.00037 -0.00114 -0.00181 0.00040 0.00002 0.00012 -0.00013 0.00031 0.00016 0.00048 -0.00007 -0.00065 -0.00079 -0.00026 -0.00000 0.00005 0.00016 0.00002 -0.00075 -0.00005 0.00032 -0.00070 0.00052 0.00019 -0.00004 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00005 0.00009 0.00010 -0.00034 0.00009 0.00002 0.00027 0.00013 -0.00015 -0.00030 -0.00026 -0.00020 -0.00024 -0.00018 -0.00036 -0.00028 -0.00035 -0.00027 -0.00034 -0.00028 -0.00028 -0.00023 -0.01077 -0.00805 0.00177 0.00168 0.00101 0.00361 0.00353 0.00285 0.00774 -0.00050 -0.00045 0.00007 0.00009 0.00007 0.00004 0.00006 0.00004 0.00100 0.00057 0.00005 0.00038 0.00066 0.00011 0.00035 -0.00072 0.00305 0.00284 -0.00338 -0.00301 -0.00249 -0.00005 -0.00001 -0.00006 0.00004 -0.00014 0.00016 -0.00036 0.00059 -0.00002 0.00000 0.00003 0.00027 0.00000 -0.00041 0.00004 -0.00009 -0.00032 -0.00002 0.00068 -0.00000 0.00000 -0.00005 -0.00000 0.00091 -0.00001 -0.00000 -0.00007 0.00009 0.00011 0.00000 -0.00002 0.00000 -0.00038 -0.00115 -0.00181 0.00040 0.00002 0.00012 -0.00013 0.00031 0.00016 0.00048 -0.00007 -0.00065 -0.00079 -0.00026 -0.00000 0.00004 0.00016 0.00002 -0.00075 -0.00005 0.00032 -0.00070 0.00052 0.00019 -0.00004 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00005 0.00009 0.00010 -0.00034 0.00009 0.00002 0.00027 0.00013 -0.00015 -0.00030 -0.00026 -0.00020 -0.00024 -0.00018 -0.00036 -0.00028 -0.00035 -0.00027 -0.00034 -0.00028 -0.00028 -0.00023 -0.01077 -0.00805 0.00177 0.00168 0.00101 0.00361 0.00353 0.00285 0.00774 -0.00050 -0.00045 0.00007 0.00009 0.00007 0.00004 0.00006 0.00004 0.00100 0.00057 0.00005 0.00038 0.00066 0.00011 0.00035 -0.00072 0.00305 0.00284 -0.00338 -0.00301 -0.00249 -0.00005 -0.00001 -0.00006 1.92607 1.91876 2.02219 2.99323 3.02710 1.83803 1.84139 1.82030 3.20514 3.44360 2.63344 1.84721 2.74144 3.41860 1.84485 3.57425 1.81759 1.83083 1.84644 1.83371 3.56533 1.87553 1.81848 2.64013 2.73399 2.69870 1.80572 1.81248 1.79921 1.81969 1.80630 2.03051 2.83760 2.16956 2.09467 1.97902 2.73674 1.77008 1.86646 1.82660 2.77987 2.19133 1.58558 1.85734 1.85686 1.78753 1.82166 2.79483 1.61266 1.78998 2.19948 1.79427 2.13484 1.87192 1.95094 1.89859 1.93901 1.91262 1.91597 1.84345 1.93232 2.86110 2.84875 3.01074 2.98223 3.16744 3.07837 3.30780 3.32271 2.03710 -0.79386 -2.40564 1.04659 -1.72846 0.14018 0.09400 1.96264 -0.14343 1.72135 -1.97504 -0.11026 1.77089 -0.36061 1.23630 -0.39113 -2.66433 -0.69917 -2.32660 1.68338 -1.40890 -2.92933 -0.08911 3.08247 -1.08639 0.93563 0.22797 2.34230 -1.91887 -1.99651 -0.05957 -0.83130 1.03745 0.66108 -1.14855 2.99617 1.80240 0.83154 -1.05104 -0.66164 1.14399 -3.04054 2.49751 -1.64802 0.41479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.006469 0.000879 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.005296e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.5441658496 25 25 25 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) -0.0271727536 0.000000 1.019209 0.000000 1.015434 1.597405 0.000000 2.864202 2.016212 3.206843 0.000000 5.079119 4.676045 4.667678 3.573085 0.000000 4.563478 4.316906 4.156915 3.432781 0.974418 0.000000 2.450334 2.820882 2.784203 3.211493 4.688775 3.883342 0.000000 1.070009 1.644921 1.633424 2.841918 4.885003 4.226675 1.393777 0.000000 5.406386 4.897792 5.159724 3.438811 0.963244 1.529847 4.829851 5.136084 0.000000 3.163790 3.588108 3.614102 3.953608 5.514032 4.683009 0.977483 2.105657 5.576453 0.000000 2.578792 1.584137 2.897154 0.972653 4.024638 3.958717 3.666919 2.920322 4.038914 4.450586 0.000000 2.970891 2.088631 2.957763 1.542660 3.476035 3.563363 4.128349 3.396957 3.624406 5.008503 0.976259 0.000000 4.934837 5.319129 5.415607 5.412285 6.765318 5.916113 2.734832 3.895507 6.686011 1.809211 6.033602 6.646386 0.000000 5.555301 6.054089 5.973026 6.298577 7.465640 6.572961 3.418443 4.534716 7.444595 2.494857 6.883546 7.466452 0.961830 0.000000 5.179303 5.470345 5.554704 5.276256 6.199445 5.354280 2.784192 4.112304 6.073191 2.065094 6.001176 6.530575 0.968833 1.546127 0.000000 2.589340 2.904185 1.601561 3.899126 3.969786 3.509284 3.596679 2.910837 4.700786 4.495852 3.679031 3.318176 6.223608 6.714970 6.167290 0.000000 2.972695 2.954043 2.098286 3.592614 3.421825 3.186686 4.074643 3.384409 4.167493 5.031216 3.310270 2.726315 6.767973 7.344888 6.636782 0.977119 0.000000 2.883794 3.220624 2.043153 3.886693 3.511823 2.877135 3.138491 2.843078 4.238951 4.018237 3.909344 3.610061 5.644572 6.112876 5.484362 0.970360 1.538527 0.000000 3.947255 3.414472 3.420958 3.105078 2.670320 2.976747 4.930839 4.346843 3.226063 5.899265 2.825490 1.891053 7.559225 8.283576 7.307981 2.824921 1.886207 3.106917 0.000000 4.342295 3.834096 3.845209 3.119493 1.695940 2.144898 4.815230 4.512918 2.293247 5.759382 3.146940 2.318645 7.300236 8.027924 6.930426 3.151621 2.317472 3.127436 0.992494 0.000000 4.773022 4.223819 4.214759 3.918058 3.207675 3.691347 5.889133 5.258399 3.754527 6.858783 3.552098 2.577692 8.521218 9.243115 8.260374 3.511129 2.534553 3.879229 0.962301 1.574065 0.000000 3.332885 3.382506 3.422282 2.963289 3.527815 2.697804 1.450756 2.463714 3.574161 2.046072 3.667015 3.932470 3.276349 4.006536 2.867829 3.733458 3.969894 3.060919 4.460769 4.069665 5.405645 0.000000 4.625773 4.722372 4.749582 4.128592 4.231814 3.396327 2.358146 3.657192 4.124093 2.403627 4.936183 5.229942 2.779721 3.417661 2.026368 4.976950 5.250174 4.189660 5.690167 5.157854 6.604738 1.397133 0.000000 3.540421 3.664607 3.198585 3.452296 2.767352 1.822274 2.355600 2.936635 3.176293 3.115355 3.965155 3.885292 4.426111 4.990539 3.993121 2.863632 3.075717 2.007240 3.772963 3.316889 4.658288 1.446719 2.323822 0.000000 3.510119 3.131956 3.728028 1.899509 3.078074 2.575909 2.373894 2.899804 2.840378 2.988574 2.798742 3.109936 4.158110 5.024551 3.761727 4.135803 4.059655 3.669126 3.942921 3.526145 4.844634 1.428032 2.311156 2.290233 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3059,-2.4316,-.0063;-.8068,-2.0749,.8065;-.8633,-2.1047,-.7896;-.8904,-.4007,1.9269;-1.9288,2.3809,-.0609;-1.1226,2.0328,-.4831;1.5149,-.7994,-.1633;.5687,-1.8174,-.0581;-1.6189,2.755,.7709;2.4791,-.9319,-.0719;-1.5261,-1.1337,1.8583;-2.3018,-.7468,1.4092;4.2123,-.4514,.1236;4.907,-.5838,-.5284;3.9723,.4863,.0814;-1.657,-1.1683,-1.8183;-2.3933,-.7685,-1.3155;-1.0348,-.4366,-1.9569;-3.3259,.109,.0694;-2.9373,1.0221,.0515;-4.2833,.2061,.0637;1.1082,.5863,-.0256;2.2005,1.4555,-.0845;.1765,.9057,-1.0853;.3914,.7931,1.1921; 0.9859696 0.4990359 0.4279436 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028654978468 -860.028654978 1 8.574047485542e+02 -3.683165348226e+03 1.144214951597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.69D+01 1.24D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.70D+00 2.75D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-02 1.91D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.63D-05 1.08D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-07 4.11D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.27D-10 1.34D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.15D-13 2.87D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.19D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.468 0.114 71.880 -0.938 0.858 66.979 95.464 0.777 86.660 -1.575 1.410 83.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5210.800S Tue Apr 25 01:17:26 2023 -24.65531 -24.64630 -24.64494 -19.18868 -19.16257 -19.15161 -19.15010 -19.14964 -19.14766 -19.13138 -6.86383 -1.20391 -1.16259 -1.15769 -1.09801 -1.05604 -1.04127 -1.04032 -1.03871 -1.03211 -1.01587 -0.59223 -0.58954 -0.58522 -0.57954 -0.56145 -0.56026 -0.55786 -0.55549 -0.53303 -0.50600 -0.50309 -0.46592 -0.45879 -0.43561 -0.43212 -0.42858 -0.42099 -0.41695 -0.41636 -0.39802 -0.39565 -0.39134 -0.37519 -0.36647 -0.35964 -0.34700 -0.34523 -0.34381 -0.34226 -0.33240 -0.01921 -0.00348 0.02027 0.03280 0.03386 0.06505 0.07709 0.08093 0.09148 0.10430 0.11076 0.12206 0.12930 0.13170 0.13480 0.14419 0.15327 0.15445 0.15966 0.16561 0.16735 0.17860 0.18141 0.18831 0.19769 0.20071 0.20612 0.21158 0.21968 0.22422 0.22892 0.23119 0.23928 0.24085 0.24971 0.25260 0.26009 0.26493 0.26546 0.28244 0.29074 0.29655 0.29846 0.31512 0.31688 0.32864 0.33613 0.34837 0.35252 0.36724 0.37584 0.38632 0.39151 0.42036 0.42403 0.44158 0.45190 0.46380 0.47072 0.48203 0.49668 0.49853 0.50047 0.50947 0.51930 0.52257 0.53283 0.54047 0.55257 0.56747 0.58537 0.59178 0.61505 0.62301 0.62697 0.63328 0.65872 0.67778 0.70001 0.77886 0.91274 0.92002 0.92848 0.93645 0.94838 0.95538 0.96401 0.96768 0.97726 0.98251 0.98953 1.00110 1.01840 1.03233 1.04062 1.04470 1.05701 1.06074 1.07662 1.08920 1.09065 1.14301 1.18672 1.21057 1.22704 1.23996 1.25273 1.27204 1.27842 1.29158 1.29768 1.31595 1.31718 1.33137 1.34814 1.36698 1.38398 1.38673 1.39752 1.40407 1.41797 1.42196 1.44316 1.45157 1.46194 1.47189 1.48614 1.49038 1.50220 1.50877 1.51552 1.53089 1.54552 1.56813 1.58413 1.59924 1.60660 1.63567 1.65802 1.67281 1.67881 1.69876 1.72224 1.75007 1.75752 1.78942 1.80121 1.82232 1.88851 1.97717 1.98488 2.01548 2.04002 2.05194 2.06530 2.11204 2.12633 2.16090 2.17008 2.19806 2.22424 2.23346 2.25768 2.27553 2.30555 2.32795 2.36920 2.39050 2.39925 2.45618 2.46994 2.50364 2.53942 2.61688 2.62377 2.66164 2.68224 2.69231 2.71674 2.76860 2.80667 2.81861 2.85331 2.91744 3.02890 3.05477 3.07893 3.08617 3.10225 3.11058 3.11617 3.12059 3.13460 3.13510 3.15445 3.17030 3.22580 3.26984 3.29490 3.30445 3.30572 3.31119 3.32093 3.34128 3.49742 3.53769 3.64561 3.64934 3.67533 3.69426 3.72206 3.77875 3.80361 3.80932 3.82054 3.84190 3.84939 3.85667 3.86716 3.87256 3.87793 3.88301 3.88849 3.89376 3.90934 3.93369 3.94802 3.98304 4.09744 4.21217 4.23115 4.36111 4.63687 4.67087 4.95781 4.96336 4.97873 4.98998 5.00754 5.02539 5.15103 5.29959 5.35496 5.37089 5.38021 5.40433 5.44901 5.56142 5.59345 5.60173 5.61071 5.62040 5.63712 5.66949 5.80674 6.31392 6.34304 6.41873 6.43164 6.44171 6.46067 6.54634 6.59708 6.66561 14.54658 49.85236 49.86727 49.87568 49.89886 49.91459 49.93479 49.95938 66.83823 66.84430 66.85398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660891 0.434414 0.415957 0.278918 -0.569168 0.294035 -0.994219 0.549375 0.269978 0.481304 -0.569815 0.348583 -0.553918 0.273332 0.279616 -0.556473 0.343727 0.284202 -0.774910 0.417522 0.323238 1.019688 -0.406682 -0.480266 -0.447545 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.738856 -0.005156 -0.512915 0.057686 -0.000970 0.071455 -0.034151 1.019688 -0.406682 -0.480266 -0.447545 0.00000 -5.59471014e-01 1.21108143e-01 -1.58013868e-01 8.54681637e+01 1.13640587e-01 7.18801398e+01 -9.37533053e-01 8.57551533e-01 6.69789725e+01 -1.7169 0.0008 0.0010 0.0011 4.5216 8.4508 17.1337 49.4481 54.2719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1227 49.4436 54.2657 65.7826 72.6317 78.3139 106.6820 122.9384 143.1744 158.6485 167.6203 171.1589 190.5564 214.2132 222.1563 252.6328 280.0685 284.3557 292.8102 300.0464 335.0457 337.5502 346.9855 405.6069 428.4440 440.0178 484.6141 493.0324 505.3897 514.4433 558.2865 572.2888 616.5152 662.2468 681.3007 695.4441 709.3794 750.0707 811.5412 855.0831 932.4325 933.5208 972.7389 983.4819 1014.5100 1072.8024 1329.5874 1522.9715 1622.6426 1644.0020 1671.5279 1696.2822 1720.5643 1773.9770 1827.2939 2066.7839 2806.7170 2991.6245 3280.4215 3551.0129 3583.1330 3619.0083 3653.3831 3704.0834 3747.2004 3749.7159 3866.7105 3874.4958 3895.6087 6.3869 4.1780 6.7972 8.6922 8.2941 6.9993 6.2589 5.6849 5.5394 6.5946 5.9063 4.7749 6.2101 1.0678 4.1498 1.3146 6.3110 4.9089 1.2019 4.9500 1.1233 11.6369 7.8483 1.2761 3.1983 1.1406 1.7867 1.5468 2.0342 3.4763 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.028655 1.683E-9 1.224E-5 0.1903549 0.2102606 -859.8183944 -859.8174502 -859.886564 12.7057142,-5.836206,-6.8695083,1.0408985,-8.9936312,0.4379208 C01 [X(B1F3H14O7)] 0.378998 0.1948062 -0.4135873 -1.1127445 -0.1351065 0.0084288 -0.1361808 -0.9547894 0.0942685 -0.0002686 0.081624 -0.8234712 0.8429736 -0.3976704 -0.0468961 -0.4404081 0.5855204 0.0811605 -0.0288162 0.0738523 0.3187079 0.250646 0.0025943 -0.0385715 0.0212719 0.4180795 -0.2279228 -0.0815571 -0.2363354 1.0514251 0.4936115 0.0784321 0.0675468 0.0913146 0.3612994 -0.005781 0.0648545 -0.0247081 0.2872418 -0.7317242 -0.0592744 -0.0104697 -0.0510278 -0.6709429 -0.2255106 -0.0017383 -0.2146212 -0.6452646 0.5018655 -0.0861539 -0.1578793 -0.1258235 0.2884588 0.1211787 -0.1162526 0.0867217 0.4222893 -1.1739615 -0.287218 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-0.000027550 0.000005835 0.000023684 0.000012047 0.000014487 0.000005847 -0.000005833 -0.000009957 -0.000009894 -0.000005567 0.000004937 0.000004758 0.000007637 -0.000002116 -0.000013074 -0.000007204 -0.000020408 0.000016974 -0.000005125 0.000012815 -0.000014553 0.000011993 -0.000013120 -0.000004355 0.000002684 0.000005959 0.000003841 0.000001638 0.000008248 0.000006513 0.000000817 -0.000004214 -0.000016057 -0.000007824 0.000002017 0.000020414 0.000010725 0.000002460 0.000001107 -0.000005137 -0.000013751 -0.000015879 -0.000023867 0.000004269 0.000007907 0.000010588 -0.000000574 -0.000001027 0.000006533 -0.000034597 0.000005556 0.000042765 0.000008244 0.000009634 -0.000003372 0.000005618 -0.000002687 -0.000023877 0.000007845 -0.000004790 -0.000003224 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.5441658496 25 25 25 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) -0.0271727536 0.000000 1.019209 0.000000 1.015434 1.597405 0.000000 2.864202 2.016212 3.206843 0.000000 5.079119 4.676045 4.667678 3.573085 0.000000 4.563478 4.316906 4.156915 3.432781 0.974418 0.000000 2.450334 2.820882 2.784203 3.211493 4.688775 3.883342 0.000000 1.070009 1.644921 1.633424 2.841918 4.885003 4.226675 1.393777 0.000000 5.406386 4.897792 5.159724 3.438811 0.963244 1.529847 4.829851 5.136084 0.000000 3.163790 3.588108 3.614102 3.953608 5.514032 4.683009 0.977483 2.105657 5.576453 0.000000 2.578792 1.584137 2.897154 0.972653 4.024638 3.958717 3.666919 2.920322 4.038914 4.450586 0.000000 2.970891 2.088631 2.957763 1.542660 3.476035 3.563363 4.128349 3.396957 3.624406 5.008503 0.976259 0.000000 4.934837 5.319129 5.415607 5.412285 6.765318 5.916113 2.734832 3.895507 6.686011 1.809211 6.033602 6.646386 0.000000 5.555301 6.054089 5.973026 6.298577 7.465640 6.572961 3.418443 4.534716 7.444595 2.494857 6.883546 7.466452 0.961830 0.000000 5.179303 5.470345 5.554704 5.276256 6.199445 5.354280 2.784192 4.112304 6.073191 2.065094 6.001176 6.530575 0.968833 1.546127 0.000000 2.589340 2.904185 1.601561 3.899126 3.969786 3.509284 3.596679 2.910837 4.700786 4.495852 3.679031 3.318176 6.223608 6.714970 6.167290 0.000000 2.972695 2.954043 2.098286 3.592614 3.421825 3.186686 4.074643 3.384409 4.167493 5.031216 3.310270 2.726315 6.767973 7.344888 6.636782 0.977119 0.000000 2.883794 3.220624 2.043153 3.886693 3.511823 2.877135 3.138491 2.843078 4.238951 4.018237 3.909344 3.610061 5.644572 6.112876 5.484362 0.970360 1.538527 0.000000 3.947255 3.414472 3.420958 3.105078 2.670320 2.976747 4.930839 4.346843 3.226063 5.899265 2.825490 1.891053 7.559225 8.283576 7.307981 2.824921 1.886207 3.106917 0.000000 4.342295 3.834096 3.845209 3.119493 1.695940 2.144898 4.815230 4.512918 2.293247 5.759382 3.146940 2.318645 7.300236 8.027924 6.930426 3.151621 2.317472 3.127436 0.992494 0.000000 4.773022 4.223819 4.214759 3.918058 3.207675 3.691347 5.889133 5.258399 3.754527 6.858783 3.552098 2.577692 8.521218 9.243115 8.260374 3.511129 2.534553 3.879229 0.962301 1.574065 0.000000 3.332885 3.382506 3.422282 2.963289 3.527815 2.697804 1.450756 2.463714 3.574161 2.046072 3.667015 3.932470 3.276349 4.006536 2.867829 3.733458 3.969894 3.060919 4.460769 4.069665 5.405645 0.000000 4.625773 4.722372 4.749582 4.128592 4.231814 3.396327 2.358146 3.657192 4.124093 2.403627 4.936183 5.229942 2.779721 3.417661 2.026368 4.976950 5.250174 4.189660 5.690167 5.157854 6.604738 1.397133 0.000000 3.540421 3.664607 3.198585 3.452296 2.767352 1.822274 2.355600 2.936635 3.176293 3.115355 3.965155 3.885292 4.426111 4.990539 3.993121 2.863632 3.075717 2.007240 3.772963 3.316889 4.658288 1.446719 2.323822 0.000000 3.510119 3.131956 3.728028 1.899509 3.078074 2.575909 2.373894 2.899804 2.840378 2.988574 2.798742 3.109936 4.158110 5.024551 3.761727 4.135803 4.059655 3.669126 3.942921 3.526145 4.844634 1.428032 2.311156 2.290233 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3059,-2.4316,-.0063;-.8068,-2.0749,.8065;-.8633,-2.1047,-.7896;-.8904,-.4007,1.9269;-1.9288,2.3809,-.0609;-1.1226,2.0328,-.4831;1.5149,-.7994,-.1633;.5687,-1.8174,-.0581;-1.6189,2.755,.7709;2.4791,-.9319,-.0719;-1.5261,-1.1337,1.8583;-2.3018,-.7468,1.4092;4.2123,-.4514,.1236;4.907,-.5838,-.5284;3.9723,.4863,.0814;-1.657,-1.1683,-1.8183;-2.3933,-.7685,-1.3155;-1.0348,-.4366,-1.9569;-3.3259,.109,.0694;-2.9373,1.0221,.0515;-4.2833,.2061,.0637;1.1082,.5863,-.0256;2.2005,1.4555,-.0845;.1765,.9057,-1.0853;.3914,.7931,1.1921; 0.9859696 0.4990359 0.4279436 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028654978466 -860.028654978 1 8.574047581049e+02 -3.683165350937e+03 1.144214944757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT92.700S Tue Apr 25 01:17:39 2023 -24.65531 -24.64631 -24.64494 -19.18868 -19.16257 -19.15161 -19.15010 -19.14964 -19.14766 -19.13138 -6.86383 -1.20391 -1.16259 -1.15769 -1.09801 -1.05604 -1.04127 -1.04032 -1.03871 -1.03211 -1.01587 -0.59223 -0.58954 -0.58522 -0.57954 -0.56145 -0.56026 -0.55786 -0.55549 -0.53303 -0.50600 -0.50309 -0.46592 -0.45879 -0.43561 -0.43212 -0.42858 -0.42099 -0.41695 -0.41636 -0.39802 -0.39565 -0.39134 -0.37519 -0.36647 -0.35964 -0.34700 -0.34523 -0.34381 -0.34226 -0.33240 -0.01921 -0.00348 0.02027 0.03280 0.03386 0.06505 0.07709 0.08093 0.09148 0.10430 0.11076 0.12206 0.12930 0.13170 0.13480 0.14419 0.15327 0.15445 0.15966 0.16561 0.16735 0.17860 0.18141 0.18831 0.19769 0.20071 0.20612 0.21158 0.21968 0.22422 0.22892 0.23119 0.23928 0.24085 0.24971 0.25260 0.26009 0.26493 0.26546 0.28244 0.29074 0.29655 0.29846 0.31512 0.31688 0.32864 0.33613 0.34837 0.35252 0.36724 0.37584 0.38632 0.39151 0.42036 0.42403 0.44158 0.45190 0.46380 0.47072 0.48203 0.49668 0.49853 0.50047 0.50947 0.51930 0.52257 0.53283 0.54047 0.55257 0.56747 0.58537 0.59178 0.61505 0.62301 0.62697 0.63328 0.65872 0.67778 0.70001 0.77886 0.91274 0.92002 0.92848 0.93645 0.94838 0.95538 0.96401 0.96768 0.97726 0.98251 0.98953 1.00110 1.01840 1.03233 1.04062 1.04470 1.05701 1.06074 1.07662 1.08920 1.09065 1.14301 1.18672 1.21057 1.22704 1.23996 1.25273 1.27204 1.27842 1.29158 1.29768 1.31595 1.31718 1.33137 1.34814 1.36698 1.38398 1.38673 1.39752 1.40407 1.41797 1.42196 1.44316 1.45157 1.46194 1.47189 1.48614 1.49038 1.50220 1.50877 1.51552 1.53089 1.54552 1.56813 1.58413 1.59924 1.60660 1.63567 1.65802 1.67281 1.67881 1.69876 1.72224 1.75007 1.75752 1.78942 1.80121 1.82232 1.88851 1.97717 1.98488 2.01548 2.04002 2.05194 2.06530 2.11204 2.12633 2.16090 2.17008 2.19806 2.22424 2.23346 2.25768 2.27553 2.30555 2.32795 2.36920 2.39050 2.39925 2.45618 2.46994 2.50364 2.53942 2.61688 2.62377 2.66164 2.68224 2.69231 2.71674 2.76860 2.80667 2.81861 2.85331 2.91744 3.02890 3.05477 3.07893 3.08617 3.10225 3.11058 3.11617 3.12059 3.13460 3.13510 3.15445 3.17030 3.22580 3.26984 3.29490 3.30445 3.30572 3.31119 3.32093 3.34128 3.49742 3.53769 3.64561 3.64934 3.67533 3.69426 3.72206 3.77875 3.80361 3.80932 3.82054 3.84190 3.84939 3.85667 3.86716 3.87256 3.87793 3.88301 3.88849 3.89376 3.90934 3.93368 3.94802 3.98304 4.09744 4.21217 4.23115 4.36111 4.63687 4.67087 4.95781 4.96336 4.97873 4.98998 5.00754 5.02539 5.15103 5.29959 5.35496 5.37089 5.38021 5.40433 5.44901 5.56142 5.59345 5.60173 5.61071 5.62040 5.63712 5.66949 5.80674 6.31392 6.34304 6.41873 6.43164 6.44171 6.46067 6.54634 6.59708 6.66561 14.54658 49.85236 49.86727 49.87568 49.89886 49.91459 49.93479 49.95938 66.83823 66.84430 66.85398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660891 0.434414 0.415957 0.278919 -0.569169 0.294035 -0.994219 0.549375 0.269978 0.481304 -0.569816 0.348583 -0.553919 0.273332 0.279616 -0.556473 0.343726 0.284202 -0.774910 0.417522 0.323237 1.019688 -0.406682 -0.480266 -0.447545 -0.00000 -1.4220 0.3078 -0.4016 1.5094 -45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533 18.8415 -8.7253 -10.1162 -4.1804 -8.1672 4.1533 5.1020 16.0988 -1.9427 4.0231 3.1474 -26.3035 10.2009 15.1355 10.8160 -1.5692 -1147.5915 -825.9750 -464.7231 -7.5325 -176.7619 4.6134 36.0359 -6.5972 4.5334 -468.8261 -411.5969 -213.5197 34.2426 -24.7930 -30.3362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028655 RMSD=2.480e-09 Dipole=0.3789974,0.1948064,-0.4135878 Quadrupole=12.7057178,-5.8362045,-6.8695134,1.0408997,-8.9936308,0.4379194 PG=C01 [X(B1F3H14O7)] 0 0.4002944595 1.9460402163 1.4651511898 0 1.2358547765 1.3627349598 1.4846640846 0 0.4297908778 2.3704495088 0.5431357831 0 1.8045312111 -0.4974658358 0.9542190929 0 1.4435205235 -0.9555171346 -2.570947116 0 0.5596189616 -0.7169569889 -2.2373331281 0 -1.3167596392 0.2554116411 1.0205870934 0 -0.4014600637 1.2422932009 1.3823973693 0 1.6054849984 -1.8330920377 -2.2083599584 0 -2.0715155773 -0.025702194 1.5744739358 0 2.3477771354 0.2854050618 1.1492872494 0 2.7366461916 0.5367089003 0.2898060533 0 -3.4555622387 -1.0689807025 2.0933467138 0 -4.3818196749 -0.8098338145 2.0959543927 0 -3.3333328654 -1.6406515544 1.3207600101 0 0.4895772849 2.5821814999 -1.0432417354 0 1.3546356775 2.234218874 -1.3354024352 0 -0.1533091078 1.9304212417 -1.3649634119 0 2.8285712575 1.0720494136 -1.5215588253 0 2.435933725 0.2939749915 -1.996406335 0 3.6256910867 1.3245847517 -1.997845292 0 -0.9851737548 -0.6932549845 -0.0257277732 0 -1.9896080765 -1.649345012 -0.1959778383 0 -0.7881447597 0.028909536 -1.263731707 0 0.258409583 -1.3415620122 0.2434832932 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.5441658496 25 25 25 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) -0.0271727536 0.000000 1.019209 0.000000 1.015434 1.597405 0.000000 2.864202 2.016212 3.206843 0.000000 5.079119 4.676045 4.667678 3.573085 0.000000 4.563478 4.316906 4.156915 3.432781 0.974418 0.000000 2.450334 2.820882 2.784203 3.211493 4.688775 3.883342 0.000000 1.070009 1.644921 1.633424 2.841918 4.885003 4.226675 1.393777 0.000000 5.406386 4.897792 5.159724 3.438811 0.963244 1.529847 4.829851 5.136084 0.000000 3.163790 3.588108 3.614102 3.953608 5.514032 4.683009 0.977483 2.105657 5.576453 0.000000 2.578792 1.584137 2.897154 0.972653 4.024638 3.958717 3.666919 2.920322 4.038914 4.450586 0.000000 2.970891 2.088631 2.957763 1.542660 3.476035 3.563363 4.128349 3.396957 3.624406 5.008503 0.976259 0.000000 4.934837 5.319129 5.415607 5.412285 6.765318 5.916113 2.734832 3.895507 6.686011 1.809211 6.033602 6.646386 0.000000 5.555301 6.054089 5.973026 6.298577 7.465640 6.572961 3.418443 4.534716 7.444595 2.494857 6.883546 7.466452 0.961830 0.000000 5.179303 5.470345 5.554704 5.276256 6.199445 5.354280 2.784192 4.112304 6.073191 2.065094 6.001176 6.530575 0.968833 1.546127 0.000000 2.589340 2.904185 1.601561 3.899126 3.969786 3.509284 3.596679 2.910837 4.700786 4.495852 3.679031 3.318176 6.223608 6.714970 6.167290 0.000000 2.972695 2.954043 2.098286 3.592614 3.421825 3.186686 4.074643 3.384409 4.167493 5.031216 3.310270 2.726315 6.767973 7.344888 6.636782 0.977119 0.000000 2.883794 3.220624 2.043153 3.886693 3.511823 2.877135 3.138491 2.843078 4.238951 4.018237 3.909344 3.610061 5.644572 6.112876 5.484362 0.970360 1.538527 0.000000 3.947255 3.414472 3.420958 3.105078 2.670320 2.976747 4.930839 4.346843 3.226063 5.899265 2.825490 1.891053 7.559225 8.283576 7.307981 2.824921 1.886207 3.106917 0.000000 4.342295 3.834096 3.845209 3.119493 1.695940 2.144898 4.815230 4.512918 2.293247 5.759382 3.146940 2.318645 7.300236 8.027924 6.930426 3.151621 2.317472 3.127436 0.992494 0.000000 4.773022 4.223819 4.214759 3.918058 3.207675 3.691347 5.889133 5.258399 3.754527 6.858783 3.552098 2.577692 8.521218 9.243115 8.260374 3.511129 2.534553 3.879229 0.962301 1.574065 0.000000 3.332885 3.382506 3.422282 2.963289 3.527815 2.697804 1.450756 2.463714 3.574161 2.046072 3.667015 3.932470 3.276349 4.006536 2.867829 3.733458 3.969894 3.060919 4.460769 4.069665 5.405645 0.000000 4.625773 4.722372 4.749582 4.128592 4.231814 3.396327 2.358146 3.657192 4.124093 2.403627 4.936183 5.229942 2.779721 3.417661 2.026368 4.976950 5.250174 4.189660 5.690167 5.157854 6.604738 1.397133 0.000000 3.540421 3.664607 3.198585 3.452296 2.767352 1.822274 2.355600 2.936635 3.176293 3.115355 3.965155 3.885292 4.426111 4.990539 3.993121 2.863632 3.075717 2.007240 3.772963 3.316889 4.658288 1.446719 2.323822 0.000000 3.510119 3.131956 3.728028 1.899509 3.078074 2.575909 2.373894 2.899804 2.840378 2.988574 2.798742 3.109936 4.158110 5.024551 3.761727 4.135803 4.059655 3.669126 3.942921 3.526145 4.844634 1.428032 2.311156 2.290233 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3059,-2.4316,-.0063;-.8068,-2.0749,.8065;-.8633,-2.1047,-.7896;-.8904,-.4007,1.9269;-1.9288,2.3809,-.0609;-1.1226,2.0328,-.4831;1.5149,-.7994,-.1633;.5687,-1.8174,-.0581;-1.6189,2.755,.7709;2.4791,-.9319,-.0719;-1.5261,-1.1337,1.8583;-2.3018,-.7468,1.4092;4.2123,-.4514,.1236;4.907,-.5838,-.5284;3.9723,.4863,.0814;-1.657,-1.1683,-1.8183;-2.3933,-.7685,-1.3155;-1.0348,-.4366,-1.9569;-3.3259,.109,.0694;-2.9373,1.0221,.0515;-4.2833,.2061,.0637;1.1082,.5863,-.0256;2.2005,1.4555,-.0845;.1765,.9057,-1.0853;.3914,.7931,1.1921; 0.9859696 0.4990359 0.4279436 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= 326 RedAO= T EigKep= 1.70D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028654978465 -860.028654978 1 8.574047581049e+02 -3.683165350937e+03 1.144214944757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7658 159.65 0.0064 0.000 50 53 -0.13553 51 52 0.63375 51 53 0.24466 -859.743266053 2 Singlet-A 7.8920 157.10 0.0660 0.000 47 52 0.42237 47 54 -0.10335 48 52 0.27249 49 52 -0.29763 50 52 0.19765 50 53 0.21008 51 53 -0.18470 3 Singlet-A 7.9234 156.48 0.0377 0.000 47 52 -0.23658 48 52 -0.21654 48 53 0.10024 50 52 0.26946 50 53 0.44198 51 52 0.20353 51 53 -0.20429 4 Singlet-A 7.9989 155.00 0.0413 0.000 48 52 0.38047 49 52 0.53299 50 52 -0.11706 50 53 0.16047 5 Singlet-A 8.0362 154.28 0.0301 0.000 47 52 0.45042 48 52 -0.43577 49 52 0.27066 6 Singlet-A 8.1890 151.40 0.0047 0.000 50 52 0.20760 50 53 0.22106 51 52 -0.19975 51 53 0.58718 7 Singlet-A 8.1999 151.20 0.0753 0.000 46 52 0.65735 46 53 -0.13678 46 54 0.10357 46 55 -0.11409 8 Singlet-A 8.3707 148.12 0.0015 0.000 48 52 0.12552 49 52 0.15665 50 52 0.56481 50 53 -0.31482 9 Singlet-A 8.7319 141.99 0.0128 0.000 45 52 0.65659 45 53 0.19322 10 Singlet-A 8.7402 141.86 0.0029 0.000 49 53 0.67229 50 53 -0.15503 11 Singlet-A 8.7774 141.25 0.0033 0.000 47 53 -0.16563 48 53 0.66043 50 53 -0.11960 12 Singlet-A 8.8496 140.10 0.0034 0.000 45 52 -0.10566 47 52 0.11879 47 53 0.64686 48 53 0.16008 13 Singlet-A 8.8783 139.65 0.0044 0.000 44 52 0.58677 51 54 0.33192 14 Singlet-A 8.9134 139.10 0.0062 0.000 44 52 -0.34311 47 54 0.16077 48 54 0.12337 51 54 0.53367 51 55 0.12819 15 Singlet-A 8.9742 138.16 0.0029 0.000 47 52 0.10142 47 54 0.49237 48 54 0.26803 49 54 -0.23890 51 54 -0.22146 51 55 -0.11440 16 Singlet-A 9.0900 136.40 0.0129 0.000 45 52 -0.19217 45 53 0.65266 17 Singlet-A 9.1837 135.00 0.0004 0.000 46 52 0.19594 46 53 0.60133 46 54 -0.16702 46 55 0.23260 18 Singlet-A 9.2099 134.62 0.0079 0.000 43 52 0.12940 47 54 0.12871 48 54 0.23144 49 54 0.40278 50 54 -0.17473 51 55 0.19946 51 56 0.38667 19 Singlet-A 9.2175 134.51 0.0002 0.000 48 54 -0.10417 49 54 -0.37531 50 54 0.15398 51 56 0.53051 20 Singlet-A 9.2546 133.97 0.0216 0.000 43 52 -0.10566 47 54 -0.29881 48 54 0.39489 49 54 -0.25201 50 54 -0.16287 51 55 0.31290 PT4582.300S Tue Apr 25 01:27:36 2023 -24.65531 -24.64631 -24.64494 -19.18868 -19.16257 -19.15161 -19.15010 -19.14964 -19.14766 -19.13138 -6.86383 -1.20391 -1.16259 -1.15769 -1.09801 -1.05604 -1.04127 -1.04032 -1.03871 -1.03211 -1.01587 -0.59223 -0.58954 -0.58522 -0.57954 -0.56145 -0.56026 -0.55786 -0.55549 -0.53303 -0.50600 -0.50309 -0.46592 -0.45879 -0.43561 -0.43212 -0.42858 -0.42099 -0.41695 -0.41636 -0.39802 -0.39565 -0.39134 -0.37519 -0.36647 -0.35964 -0.34700 -0.34523 -0.34381 -0.34226 -0.33240 -0.01921 -0.00348 0.02027 0.03280 0.03386 0.06505 0.07709 0.08093 0.09148 0.10430 0.11076 0.12206 0.12930 0.13170 0.13480 0.14419 0.15327 0.15445 0.15966 0.16561 0.16735 0.17860 0.18141 0.18831 0.19769 0.20071 0.20612 0.21158 0.21968 0.22422 0.22892 0.23119 0.23928 0.24085 0.24971 0.25260 0.26009 0.26493 0.26546 0.28244 0.29074 0.29655 0.29846 0.31512 0.31688 0.32864 0.33613 0.34837 0.35252 0.36724 0.37584 0.38632 0.39151 0.42036 0.42403 0.44158 0.45190 0.46380 0.47072 0.48203 0.49668 0.49853 0.50047 0.50947 0.51930 0.52257 0.53283 0.54047 0.55257 0.56747 0.58537 0.59178 0.61505 0.62301 0.62697 0.63328 0.65872 0.67778 0.70001 0.77886 0.91274 0.92002 0.92848 0.93645 0.94838 0.95538 0.96401 0.96768 0.97726 0.98251 0.98953 1.00110 1.01840 1.03233 1.04062 1.04470 1.05701 1.06074 1.07662 1.08920 1.09065 1.14301 1.18672 1.21057 1.22704 1.23996 1.25273 1.27204 1.27842 1.29158 1.29768 1.31595 1.31718 1.33137 1.34814 1.36698 1.38398 1.38673 1.39752 1.40407 1.41797 1.42196 1.44316 1.45157 1.46194 1.47189 1.48614 1.49038 1.50220 1.50877 1.51552 1.53089 1.54552 1.56813 1.58413 1.59924 1.60660 1.63567 1.65802 1.67281 1.67881 1.69876 1.72224 1.75007 1.75752 1.78942 1.80121 1.82232 1.88851 1.97717 1.98488 2.01548 2.04002 2.05194 2.06530 2.11204 2.12633 2.16090 2.17008 2.19806 2.22424 2.23346 2.25768 2.27553 2.30555 2.32795 2.36920 2.39050 2.39925 2.45618 2.46994 2.50364 2.53942 2.61688 2.62377 2.66164 2.68224 2.69231 2.71674 2.76860 2.80667 2.81861 2.85331 2.91744 3.02890 3.05477 3.07893 3.08617 3.10225 3.11058 3.11617 3.12059 3.13460 3.13510 3.15445 3.17030 3.22580 3.26984 3.29490 3.30445 3.30572 3.31119 3.32093 3.34128 3.49742 3.53769 3.64561 3.64934 3.67533 3.69426 3.72206 3.77875 3.80361 3.80932 3.82054 3.84190 3.84939 3.85667 3.86716 3.87256 3.87793 3.88301 3.88849 3.89376 3.90934 3.93368 3.94802 3.98304 4.09744 4.21217 4.23115 4.36111 4.63687 4.67087 4.95781 4.96336 4.97873 4.98998 5.00754 5.02539 5.15103 5.29959 5.35496 5.37089 5.38021 5.40433 5.44901 5.56142 5.59345 5.60173 5.61071 5.62040 5.63712 5.66949 5.80674 6.31392 6.34304 6.41873 6.43164 6.44171 6.46067 6.54634 6.59708 6.66561 14.54658 49.85236 49.86727 49.87568 49.89886 49.91459 49.93479 49.95938 66.83823 66.84430 66.85398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660891 0.434414 0.415957 0.278919 -0.569169 0.294035 -0.994219 0.549375 0.269978 0.481304 -0.569816 0.348583 -0.553919 0.273332 0.279616 -0.556473 0.343726 0.284202 -0.774910 0.417522 0.323237 1.019688 -0.406682 -0.480266 -0.447545 -0.00000 -1.4220 0.3078 -0.4016 1.5094 -45.3072 -72.8740 -74.2649 -4.1804 -8.1672 4.1533 18.8415 -8.7253 -10.1162 -4.1804 -8.1672 4.1533 5.1020 16.0988 -1.9427 4.0231 3.1474 -26.3035 10.2009 15.1355 10.8160 -1.5692 -1147.5915 -825.9750 -464.7231 -7.5325 -176.7619 4.6134 36.0359 -6.5972 4.5334 -468.8261 -411.5969 -213.5197 34.2426 -24.7930 -30.3362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028655 RMSD=2.480e-09 PG=C01 [X(B1F3H14O7)] 0 0.4002944595 1.9460402163 1.4651511898 0 1.2358547765 1.3627349598 1.4846640846 0 0.4297908778 2.3704495088 0.5431357831 0 1.8045312111 -0.4974658358 0.9542190929 0 1.4435205235 -0.9555171346 -2.570947116 0 0.5596189616 -0.7169569889 -2.2373331281 0 -1.3167596392 0.2554116411 1.0205870934 0 -0.4014600637 1.2422932009 1.3823973693 0 1.6054849984 -1.8330920377 -2.2083599584 0 -2.0715155773 -0.025702194 1.5744739358 0 2.3477771354 0.2854050618 1.1492872494 0 2.7366461916 0.5367089003 0.2898060533 0 -3.4555622387 -1.0689807025 2.0933467138 0 -4.3818196749 -0.8098338145 2.0959543927 0 -3.3333328654 -1.6406515544 1.3207600101 0 0.4895772849 2.5821814999 -1.0432417354 0 1.3546356775 2.234218874 -1.3354024352 0 -0.1533091078 1.9304212417 -1.3649634119 0 2.8285712575 1.0720494136 -1.5215588253 0 2.435933725 0.2939749915 -1.996406335 0 3.6256910867 1.3245847517 -1.997845292 0 -0.9851737548 -0.6932549845 -0.0257277732 0 -1.9896080765 -1.649345012 -0.1959778383 0 -0.7881447597 0.028909536 -1.263731707 0 0.258409583 -1.3415620122 0.2434832932 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4003,1.946,1.4652;1.2359,1.3627,1.4847;.4298,2.3704,.5431;1.8045,-.4975,.9542;1.4435,-.9555,-2.5709;.5596,-.717,-2.2373;-1.3168,.2554,1.0206;-.4015,1.2423,1.3824;1.6055,-1.8331,-2.2084;-2.0715,-.0257,1.5745;2.3478,.2854,1.1493;2.7366,.5367,.2898;-3.4556,-1.069,2.0933;-4.3818,-.8098,2.096;-3.3333,-1.6407,1.3208;.4896,2.5822,-1.0432;1.3546,2.2342,-1.3354;-.1533,1.9304,-1.365;2.8286,1.072,-1.5216;2.4359,.294,-1.9964;3.6257,1.3246,-1.9978;-.9852,-.6933,-.0257;-1.9896,-1.6493,-.196;-.7881,.0289,-1.2637;.2584,-1.3416,.2435; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 821.5441658496 25 25 25 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) -0.0271727536 0.000000 1.019209 0.000000 1.015434 1.597405 0.000000 2.864202 2.016212 3.206843 0.000000 5.079119 4.676045 4.667678 3.573085 0.000000 4.563478 4.316906 4.156915 3.432781 0.974418 0.000000 2.450334 2.820882 2.784203 3.211493 4.688775 3.883342 0.000000 1.070009 1.644921 1.633424 2.841918 4.885003 4.226675 1.393777 0.000000 5.406386 4.897792 5.159724 3.438811 0.963244 1.529847 4.829851 5.136084 0.000000 3.163790 3.588108 3.614102 3.953608 5.514032 4.683009 0.977483 2.105657 5.576453 0.000000 2.578792 1.584137 2.897154 0.972653 4.024638 3.958717 3.666919 2.920322 4.038914 4.450586 0.000000 2.970891 2.088631 2.957763 1.542660 3.476035 3.563363 4.128349 3.396957 3.624406 5.008503 0.976259 0.000000 4.934837 5.319129 5.415607 5.412285 6.765318 5.916113 2.734832 3.895507 6.686011 1.809211 6.033602 6.646386 0.000000 5.555301 6.054089 5.973026 6.298577 7.465640 6.572961 3.418443 4.534716 7.444595 2.494857 6.883546 7.466452 0.961830 0.000000 5.179303 5.470345 5.554704 5.276256 6.199445 5.354280 2.784192 4.112304 6.073191 2.065094 6.001176 6.530575 0.968833 1.546127 0.000000 2.589340 2.904185 1.601561 3.899126 3.969786 3.509284 3.596679 2.910837 4.700786 4.495852 3.679031 3.318176 6.223608 6.714970 6.167290 0.000000 2.972695 2.954043 2.098286 3.592614 3.421825 3.186686 4.074643 3.384409 4.167493 5.031216 3.310270 2.726315 6.767973 7.344888 6.636782 0.977119 0.000000 2.883794 3.220624 2.043153 3.886693 3.511823 2.877135 3.138491 2.843078 4.238951 4.018237 3.909344 3.610061 5.644572 6.112876 5.484362 0.970360 1.538527 0.000000 3.947255 3.414472 3.420958 3.105078 2.670320 2.976747 4.930839 4.346843 3.226063 5.899265 2.825490 1.891053 7.559225 8.283576 7.307981 2.824921 1.886207 3.106917 0.000000 4.342295 3.834096 3.845209 3.119493 1.695940 2.144898 4.815230 4.512918 2.293247 5.759382 3.146940 2.318645 7.300236 8.027924 6.930426 3.151621 2.317472 3.127436 0.992494 0.000000 4.773022 4.223819 4.214759 3.918058 3.207675 3.691347 5.889133 5.258399 3.754527 6.858783 3.552098 2.577692 8.521218 9.243115 8.260374 3.511129 2.534553 3.879229 0.962301 1.574065 0.000000 3.332885 3.382506 3.422282 2.963289 3.527815 2.697804 1.450756 2.463714 3.574161 2.046072 3.667015 3.932470 3.276349 4.006536 2.867829 3.733458 3.969894 3.060919 4.460769 4.069665 5.405645 0.000000 4.625773 4.722372 4.749582 4.128592 4.231814 3.396327 2.358146 3.657192 4.124093 2.403627 4.936183 5.229942 2.779721 3.417661 2.026368 4.976950 5.250174 4.189660 5.690167 5.157854 6.604738 1.397133 0.000000 3.540421 3.664607 3.198585 3.452296 2.767352 1.822274 2.355600 2.936635 3.176293 3.115355 3.965155 3.885292 4.426111 4.990539 3.993121 2.863632 3.075717 2.007240 3.772963 3.316889 4.658288 1.446719 2.323822 0.000000 3.510119 3.131956 3.728028 1.899509 3.078074 2.575909 2.373894 2.899804 2.840378 2.988574 2.798742 3.109936 4.158110 5.024551 3.761727 4.135803 4.059655 3.669126 3.942921 3.526145 4.844634 1.428032 2.311156 2.290233 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3059,-2.4316,-.0063;-.8068,-2.0749,.8065;-.8633,-2.1047,-.7896;-.8904,-.4007,1.9269;-1.9288,2.3809,-.0609;-1.1226,2.0328,-.4831;1.5149,-.7994,-.1633;.5687,-1.8174,-.0581;-1.6189,2.755,.7709;2.4791,-.9319,-.0719;-1.5261,-1.1337,1.8583;-2.3018,-.7468,1.4092;4.2123,-.4514,.1236;4.907,-.5838,-.5284;3.9723,.4863,.0814;-1.657,-1.1683,-1.8183;-2.3933,-.7685,-1.3155;-1.0348,-.4366,-1.9569;-3.3259,.109,.0694;-2.9373,1.0221,.0515;-4.2833,.2061,.0637;1.1082,.5863,-.0256;2.2005,1.4555,-.0845;.1765,.9057,-1.0853;.3914,.7931,1.1921; 0.9859696 0.4990359 0.4279436 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= 555 RedAO= T EigKep= 3.77D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034030698961 -860.072922171384 -0.038891472423 -860.073130577701 -0.000208406317 -860.073451065532 -0.000320487831 -860.073469860548 -0.000018795016 -860.073471268503 -0.000001407955 -860.073471376154 -0.000000107651 -860.073471390029 -0.000000013875 -860.073471390101 -0.000000000072 -860.073471390173 -0.000000000073 -860.073471390 10 8.572684253924e+02 -3.683420306942e+03 1.144561417063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1852.600S Tue Apr 25 01:31:39 2023 -24.65165 -24.64234 -24.64173 -19.18689 -19.16001 -19.14948 -19.14895 -19.14800 -19.14612 -19.12779 -6.85195 -1.19844 -1.15794 -1.15281 -1.09489 -1.05270 -1.03797 -1.03742 -1.03544 -1.02893 -1.01148 -0.58879 -0.58463 -0.58245 -0.57597 -0.55799 -0.55729 -0.55446 -0.55244 -0.52849 -0.50138 -0.49863 -0.46381 -0.45676 -0.43402 -0.43057 -0.42608 -0.41933 -0.41575 -0.41409 -0.39640 -0.39326 -0.38875 -0.37278 -0.36384 -0.35771 -0.34580 -0.34433 -0.34290 -0.34102 -0.33030 -0.01859 -0.00286 0.02032 0.03250 0.03357 0.06362 0.07643 0.08016 0.09030 0.10239 0.10964 0.12111 0.12858 0.13112 0.13338 0.14344 0.15045 0.15287 0.15677 0.16283 0.16477 0.17663 0.18093 0.18421 0.19295 0.19557 0.20238 0.20577 0.21810 0.22175 0.22319 0.22826 0.23331 0.23702 0.24426 0.24684 0.25469 0.25801 0.26330 0.27301 0.27635 0.28719 0.29212 0.29840 0.30464 0.31592 0.32831 0.34085 0.34389 0.34866 0.36000 0.36858 0.38243 0.40120 0.40941 0.41375 0.42002 0.42406 0.43821 0.45236 0.45895 0.46631 0.47083 0.47689 0.48270 0.49315 0.49468 0.50390 0.50798 0.52369 0.52622 0.53535 0.55564 0.56405 0.56613 0.57249 0.58775 0.59894 0.60229 0.61109 0.62405 0.63565 0.64150 0.65408 0.65821 0.66874 0.68133 0.69924 0.70613 0.71227 0.72140 0.72824 0.74804 0.77831 0.79232 0.79888 0.80564 0.82173 0.83172 0.83585 0.84216 0.85198 0.86831 0.87327 0.88653 0.90616 0.90868 0.91951 0.92556 0.93170 0.93995 0.94396 0.94948 0.95453 0.97214 0.97958 0.98840 0.99444 1.00102 1.00830 1.02121 1.02632 1.03517 1.04048 1.05016 1.05509 1.06346 1.07042 1.08437 1.09308 1.10097 1.11291 1.12123 1.12342 1.13776 1.14580 1.14761 1.15794 1.16534 1.18730 1.18994 1.20756 1.21075 1.22778 1.24431 1.25256 1.26418 1.27036 1.28074 1.28631 1.29999 1.30518 1.30810 1.31777 1.33295 1.34142 1.34729 1.35437 1.35988 1.37056 1.38343 1.39188 1.40149 1.40551 1.42028 1.42654 1.43633 1.45077 1.47223 1.47361 1.49327 1.50062 1.50692 1.51900 1.52673 1.53230 1.55253 1.55450 1.56393 1.57861 1.58660 1.59156 1.61461 1.62254 1.62622 1.64089 1.65443 1.67123 1.68003 1.69097 1.70926 1.74702 1.76218 1.78714 1.81428 1.82860 1.84192 1.84909 1.86279 1.87178 1.89257 1.92063 1.92909 1.96700 1.97108 2.00935 2.01599 2.05615 2.07949 2.09731 2.14421 2.14824 2.17918 2.20851 2.22083 2.22504 2.25188 2.27852 2.30598 2.33252 2.36456 2.40988 2.51678 2.55826 2.60441 2.66275 2.67034 2.68957 2.70850 2.71309 2.72749 2.73879 2.74839 2.78002 2.78756 2.79132 2.84833 2.86727 2.89661 2.97060 3.01423 3.03690 3.06174 3.09195 3.11142 3.13078 3.14927 3.17018 3.20582 3.22036 3.23581 3.26068 3.27683 3.29486 3.30555 3.31102 3.33989 3.35762 3.36550 3.37102 3.38967 3.40422 3.41001 3.41644 3.42814 3.43646 3.44466 3.45547 3.46650 3.48429 3.50249 3.50923 3.52187 3.52722 3.54888 3.55227 3.56052 3.63913 3.66173 3.70407 3.76123 3.77292 3.80676 3.84098 3.87656 3.88880 3.92716 3.99499 4.01028 4.03597 4.04384 4.07835 4.09719 4.12211 4.13051 4.15022 4.16552 4.17960 4.20382 4.23071 4.25937 4.26373 4.27781 4.29560 4.31536 4.32416 4.33420 4.37010 4.40753 4.57188 4.60356 4.60887 4.62557 4.64633 4.68131 4.68933 4.69169 4.70186 4.71831 4.72743 4.73537 4.75298 4.77501 4.77878 4.81733 4.82423 4.82838 4.84001 4.85392 4.87175 4.89896 4.90391 4.93418 4.93990 4.95247 4.95964 5.00047 5.01363 5.02042 5.03606 5.03845 5.06471 5.07518 5.10606 5.11823 5.12544 5.13500 5.15471 5.15587 5.18420 5.19363 5.21263 5.22916 5.23604 5.24085 5.26691 5.28825 5.29522 5.29983 5.30902 5.32873 5.33582 5.34011 5.34267 5.37515 5.38526 5.40083 5.40518 5.42276 5.42623 5.43341 5.44082 5.47236 5.49440 5.50618 5.51855 5.53060 5.53851 5.56109 5.57188 5.58024 5.58418 5.58524 5.60103 5.62382 5.67751 5.70089 5.71519 5.72706 5.74480 5.75174 5.76762 5.78439 5.80185 5.86535 5.88124 5.90019 5.95622 6.10741 6.42715 6.48695 6.53762 6.55993 6.57719 6.63745 6.65260 6.65580 6.67158 6.68132 6.68772 6.70804 6.72635 6.73170 6.74580 6.77086 6.80450 6.85670 6.87509 6.91928 6.92892 6.93540 6.96050 6.97338 6.99280 7.00772 7.01403 7.02290 7.04217 7.05695 7.06928 7.09573 7.12146 7.14946 7.17941 7.22139 7.31875 7.36282 7.41261 7.44895 7.46642 7.68609 8.02934 8.07587 14.33544 14.33737 14.36442 14.36774 14.36845 14.37714 14.38018 14.38715 14.39211 14.39869 14.40800 14.42744 14.43202 14.43600 14.43925 14.44754 14.45368 14.46359 14.48233 14.49425 14.57894 14.63985 14.65627 14.65980 14.66297 14.68237 14.71898 14.82595 14.90153 14.96092 15.02072 15.05598 15.06283 15.06374 15.06951 16.02673 19.35026 19.36391 19.38374 19.39014 19.39637 19.40054 19.40928 19.45081 19.47459 19.49039 19.53206 19.56259 19.58183 19.64298 19.65606 49.98093 50.00073 50.00875 50.02215 50.03247 50.06374 50.19866 66.97956 67.06936 67.09645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.768050 0.472885 0.447425 0.296583 -0.586186 0.305159 -1.006870 0.686369 0.243058 0.423367 -0.619988 0.333786 -0.554050 0.225985 0.312472 -0.587974 0.337038 0.277783 -0.724319 0.460979 0.275097 1.268300 -0.539386 -0.446295 -0.533169 -0.00000 -1.4913 0.0803 -0.3726 1.5392 -45.5669 -71.6289 -73.3197 -4.1773 -7.6159 3.9404 17.9383 -8.1237 -9.8145 -4.1773 -7.6159 3.9404 3.4032 14.5451 -1.8375 3.1637 1.4084 -24.7351 9.6564 13.8491 10.4718 -1.5739 -1162.6349 -815.1747 -458.8622 -13.8286 -167.3752 3.6748 34.7227 -6.0014 4.2590 -463.0761 -408.5445 -210.0228 32.1534 -23.2215 -27.8125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0734714 RMSD=3.125e-09 Dipole=0.4135201,0.2616276,-0.356758 Quadrupole=11.936394,-5.5670761,-6.369318,0.9920474,-8.7086275,0.4907947 PG=C01[X(B1F3H14O7)] 0 0.4002944595 1.9460402163 1.4651511898 0 1.2358547765 1.3627349598 1.4846640846 0 0.4297908778 2.3704495088 0.5431357831 0 1.8045312111 -0.4974658358 0.9542190929 0 1.4435205235 -0.9555171346 -2.570947116 0 0.5596189616 -0.7169569889 -2.2373331281 0 -1.3167596392 0.2554116411 1.0205870934 0 -0.4014600637 1.2422932009 1.3823973693 0 1.6054849984 -1.8330920377 -2.2083599584 0 -2.0715155773 -0.025702194 1.5744739358 0 2.3477771354 0.2854050618 1.1492872494 0 2.7366461916 0.5367089003 0.2898060533 0 -3.4555622387 -1.0689807025 2.0933467138 0 -4.3818196749 -0.8098338145 2.0959543927 0 -3.3333328654 -1.6406515544 1.3207600101 0 0.4895772849 2.5821814999 -1.0432417354 0 1.3546356775 2.234218874 -1.3354024352 0 -0.1533091078 1.9304212417 -1.3649634119 0 2.8285712575 1.0720494136 -1.5215588253 0 2.435933725 0.2939749915 -1.996406335 0 3.6256910867 1.3245847517 -1.997845292 0 -0.9851737548 -0.6932549845 -0.0257277732 0 -1.9896080765 -1.649345012 -0.1959778383 0 -0.7881447597 0.028909536 -1.263731707 0 0.258409583 -1.3415620122 0.2434832932