Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 8h2O-BF3/ CONF138 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.041,-.4509,.1052;-.7208,-.3764,-1.2428;-2.4186,-.3729,.2928;-.5785,-1.671,.6401;-.3871,.687,.8061;.6628,.9242,.5775;-.5948,.7649,1.7929;1.0315,3.4873,-1.7639;-4.1834,1.0248,2.6143;-1.0535,.8287,3.2851;-2.0261,.6767,3.2476;1.9089,1.2372,.2878;1.9091,1.968,-.388;-.6936,.1044,3.8017;2.3486,.4795,-.1542;1.8087,2.926,-1.7442;1.6546,2.2245,-2.4166;-3.633,.2587,2.7889;-3.434,-.1157,1.9199;1.3657,.6892,-3.2012;2.012,.1247,-2.7504;.5196,.3915,-2.8526;2.8896,-.8117,-1.2542;2.3786,-1.6445,-1.0884;3.8192,-1.0462,-1.2304;1.4056,-2.9519,-.7864;.9352,-3.2255,-1.5773;.7141,-2.6136,-.195; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084063/Gau-30757.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084063/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF138/ #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 8h2O-BF3/ CONF138 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 15 16 17 18 20 20 23 23 24 26 26 2 3 4 5 28 6 7 12 10 16 18 11 14 18 13 15 16 23 17 20 19 21 22 24 25 26 27 28 1.3875 1.3925 1.4102 1.4879 1.8046 1.1004 1.0114 1.317 1.5624 0.9589 0.9593 0.9851 0.9598 1.7226 0.9954 0.9812 1.6635 1.7804 0.9839 1.7482 0.967 0.9693 0.9623 0.9911 0.9591 1.6575 0.96 0.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 21 15 15 24 24 24 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 28 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 21 22 22 24 25 25 27 28 28 110.8655 109.8371 108.3704 108.7745 109.1724 109.809 120.7486 119.0933 115.3593 112.4583 104.3161 111.9092 105.9205 108.9035 109.8454 105.1281 113.7534 106.0351 98.9764 163.4929 112.9452 105.29 98.1205 101.0998 104.7358 103.744 110.4477 117.1649 106.8655 111.2445 104.7309 104.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 10 12 12 23 4 5 5 10 12 12 23 4 6 7 11 13 15 24 28 6 7 11 13 15 24 28 12 10 18 16 23 26 26 12 10 18 16 23 26 26 20 19 1 2 1 1 8 20 19 1 2 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4103 165.5978 169.4911 173.3269 174.9129 167.8705 178.4823 179.7097 179.7885 186.9323 168.6366 179.4006 185.0093 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 13 13 8 13 16 16 17 15 15 25 25 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 17 17 20 23 23 23 23 4 4 4 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 23 23 23 23 17 17 20 20 21 26 26 26 26 28 28 28 6 7 6 7 6 7 24 27 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 24 25 24 25 20 20 21 22 22 27 28 27 28 19.8676 141.3714 -99.214 -44.9518 176.6723 -165.8026 55.8215 75.0266 -63.3493 45.1847 -68.8004 -43.9365 69.1442 174.3288 -72.5905 96.124 -18.3677 -123.6212 121.8871 -89.1816 19.0716 155.7679 -95.9789 31.3124 -78.5963 145.4194 35.5107 -23.58 -149.3618 -136.7038 97.5144 -112.8387 5.1763 -46.5621 61.0125 108.351 120.9266 9.4165 -110.2054 138.2845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 922.6445081466 28 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= 360 RedAO= T EigKep= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 38 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00145 0.00206 0.00310 0.00338 0.00412 0.00445 0.00722 0.00910 0.01073 0.01264 0.01350 0.01632 0.01903 0.02101 0.02315 0.02577 0.02865 0.03026 0.03140 0.03619 0.03804 0.03900 0.04359 0.04519 0.05162 0.05605 0.05836 0.06183 0.06428 0.06796 0.07062 0.07204 0.07480 0.07677 0.08196 0.08676 0.09454 0.09826 0.10083 0.10791 0.11194 0.11656 0.11876 0.12178 0.12657 0.13674 0.14589 0.15846 0.16784 0.17923 0.18907 0.20312 0.21195 0.22747 0.28524 0.32233 0.41808 0.41953 0.44732 0.46199 0.46915 0.47643 0.49379 0.50163 0.50423 0.51125 0.52956 0.53809 0.54288 0.55177 0.55507 0.55634 0.55720 0.55748 0.57080 1.04306 1.47965 -6.58562147e-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 R27 R28 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 A44 A45 A46 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 2.63593 2.64434 2.67785 2.82988 3.37017 2.00470 1.90377 2.67028 3.01581 1.81558 1.81728 1.86178 1.81839 3.29129 1.86530 1.85059 3.28423 3.45676 1.86237 3.33339 1.83767 1.83833 1.82907 1.87110 1.81825 3.21206 1.81850 1.84168 1.95395 1.91751 1.88378 1.90981 1.89181 1.90618 2.10706 2.03926 1.99509 1.95184 1.84649 2.04220 1.86119 1.92236 1.94456 1.83414 2.24581 1.87679 1.71592 2.79106 2.16287 1.85801 1.76060 1.78858 1.89516 1.80788 1.94928 2.07971 1.86740 2.04839 1.86054 1.84216 3.14814 3.02793 2.83936 2.92354 3.00669 2.99390 2.94410 3.12409 3.15251 3.16082 3.34324 2.96369 3.13433 3.12148 0.22624 2.37808 -1.83682 -0.80320 -3.12988 -2.92283 1.03367 1.28087 -1.04582 0.84509 -1.30151 -0.64096 1.40841 -3.02301 -0.97364 1.75842 -0.27155 -2.17292 2.08029 -1.87591 0.12497 2.28852 -1.99378 0.84079 -1.19533 2.85133 0.81521 -0.45335 -2.69905 -2.46388 1.57361 -2.64847 -0.29032 -0.57676 1.32843 1.97065 2.25370 0.22756 -1.71521 2.54183 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00007 0.00005 -0.00018 -0.00033 -0.00000 0.00001 0.00001 -0.00000 -0.00010 -0.00001 0.00001 0.00003 -0.00019 0.00002 -0.00010 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00050 0.00013 -0.00012 -0.00008 0.00012 0.00031 0.00005 -0.00014 -0.00009 -0.00001 0.00030 0.00002 0.00026 -0.00010 -0.00024 -0.00003 -0.00011 -0.00028 0.00002 -0.00000 0.00019 0.00016 -0.00002 -0.00002 0.00008 0.00003 0.00001 -0.00003 -0.00008 0.00002 -0.00000 -0.00022 0.00008 0.00001 0.00008 0.00002 0.00008 -0.00004 -0.00026 -0.00035 -0.00025 -0.00028 -0.00029 0.00011 0.00021 0.00011 0.00022 0.00011 0.00022 0.00059 0.00051 -0.00032 0.00002 -0.00036 -0.00003 -0.00013 0.00002 -0.00027 -0.00012 0.00049 0.00021 0.00005 -0.00023 0.00050 0.00001 0.00033 -0.00016 0.00015 -0.00019 0.00036 0.00002 -0.00004 0.00048 -0.00040 -0.00051 -0.00008 -0.00030 -0.00031 0.00016 0.00015 -0.00011 -0.00002 0.00004 0.00005 -0.00016 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00016 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00012 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00006 0.00005 0.00009 -0.00008 -0.00006 -0.00008 0.00012 -0.00004 -0.00002 0.00005 -0.00005 -0.00007 0.00000 0.00002 -0.00002 -0.00007 0.00008 -0.00014 -0.00004 -0.00005 0.00000 -0.00002 -0.00004 0.00008 -0.00007 -0.00010 0.00003 0.00020 0.00002 0.00005 -0.00003 -0.00021 -0.00005 -0.00004 -0.00001 -0.00014 -0.00007 -0.00008 0.00020 -0.00011 -0.00010 -0.00013 0.00003 -0.00011 0.00001 -0.00013 0.00004 -0.00010 0.00009 0.00021 0.00041 0.00021 0.00038 0.00019 -0.00005 -0.00005 0.00012 0.00012 -0.00009 -0.00012 -0.00000 -0.00003 -0.00008 0.00003 -0.00007 0.00004 0.00002 0.00007 -0.00009 -0.00004 0.00005 0.00005 -0.00016 -0.00022 -0.00014 -0.00029 -0.00022 -0.00030 -0.00023 -0.00007 -0.00000 0.00004 0.00003 -0.00014 0.00002 0.00004 -0.00020 -0.00034 -0.00001 0.00000 -0.00000 -0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00017 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00026 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00049 0.00007 -0.00006 0.00001 0.00004 0.00025 -0.00003 -0.00002 -0.00013 -0.00003 0.00035 -0.00003 0.00019 -0.00010 -0.00022 -0.00005 -0.00018 -0.00019 -0.00013 -0.00004 0.00014 0.00016 -0.00003 -0.00006 0.00016 -0.00004 -0.00008 0.00000 0.00012 0.00004 0.00005 -0.00025 -0.00014 -0.00004 0.00004 0.00001 -0.00005 -0.00011 -0.00034 -0.00014 -0.00037 -0.00037 -0.00041 0.00014 0.00011 0.00012 0.00008 0.00015 0.00011 0.00068 0.00072 0.00009 0.00023 0.00002 0.00016 -0.00018 -0.00003 -0.00015 -0.00000 0.00040 0.00009 0.00005 -0.00026 0.00041 0.00003 0.00026 -0.00012 0.00017 -0.00013 0.00028 -0.00002 0.00001 0.00052 -0.00056 -0.00073 -0.00022 -0.00059 -0.00053 -0.00014 -0.00008 2.63586 2.64434 2.67789 2.82991 3.37003 2.00472 1.90381 2.67008 3.01547 1.81557 1.81728 1.86178 1.81838 3.29135 1.86528 1.85060 3.28422 3.45658 1.86240 3.33336 1.83769 1.83832 1.82908 1.87106 1.81824 3.21232 1.81849 1.84169 1.95397 1.91748 1.88381 1.90979 1.89177 1.90621 2.10656 2.03933 1.99503 1.95185 1.84653 2.04246 1.86116 1.92233 1.94443 1.83411 2.24616 1.87676 1.71612 2.79096 2.16265 1.85796 1.76042 1.78839 1.89503 1.80784 1.94942 2.07987 1.86736 2.04833 1.86070 1.84212 3.14806 3.02794 2.83948 2.92358 3.00674 2.99365 2.94396 3.12406 3.15255 3.16083 3.34318 2.96359 3.13399 3.12134 0.22587 2.37771 -1.83724 -0.80306 -3.12978 -2.92272 1.03375 1.28102 -1.04570 0.84577 -1.30079 -0.64087 1.40864 -3.02299 -0.97348 1.75824 -0.27159 -2.17307 2.08029 -1.87552 0.12506 2.28857 -1.99404 0.84120 -1.19530 2.85159 0.81509 -0.45319 -2.69918 -2.46360 1.57359 -2.64846 -0.28980 -0.57731 1.32770 1.97042 2.25312 0.22703 -1.71535 2.54175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001550 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.018171e-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 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 15 16 17 18 20 20 23 23 24 26 26 2 3 4 5 28 6 7 12 10 16 18 11 14 18 13 15 16 23 17 20 19 21 22 24 25 26 27 28 1.3949 1.3993 1.4171 1.4975 1.7834 1.0608 1.0074 1.413 1.5959 0.9608 0.9617 0.9852 0.9622 1.7417 0.9871 0.9793 1.7379 1.8292 0.9855 1.764 0.9725 0.9728 0.9679 0.9901 0.9622 1.6997 0.9623 0.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 21 15 15 24 24 24 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 28 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 21 22 22 24 25 25 27 28 28 111.9533 109.865 107.9324 109.4239 108.3925 109.2163 120.7255 116.841 114.3105 111.8319 105.796 117.0097 106.6385 110.1429 111.4153 105.0883 128.6757 107.5322 98.3151 159.916 123.9236 106.4559 100.8752 102.4784 108.5846 103.5839 111.6853 119.1585 106.9939 117.3642 106.6011 105.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 10 12 12 23 4 5 5 10 12 12 23 6 7 11 13 15 24 28 6 7 11 13 15 24 12 10 18 16 23 26 26 12 10 18 16 23 26 20 19 1 2 1 1 8 20 19 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4879 162.6834 167.5064 172.2705 171.5376 168.6844 178.9974 180.6257 181.1014 191.5533 169.8072 179.5839 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 13 13 8 13 16 16 17 15 15 25 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 17 17 20 23 23 23 4 4 4 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 23 23 23 23 17 17 20 20 21 26 26 26 28 28 28 6 7 6 7 6 7 24 27 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 24 25 24 25 20 20 21 22 22 27 28 27 12.9626 136.254 -105.2422 -46.0197 -179.3291 -167.4659 59.2247 73.3884 -59.921 48.4199 -74.5711 -36.7244 80.696 -173.2058 -55.7854 100.7503 -15.5589 -124.499 119.1918 -107.4819 7.1604 131.1225 -114.2352 48.1736 -68.4874 163.3691 46.7081 -25.9753 -154.6444 -141.1698 90.1612 -151.7461 -16.634 -33.0457 76.1136 112.9098 129.1278 13.0382 -98.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0279920683 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.041,-.4509,.1052;-.7208,-.3764,-1.2428;-2.4186,-.3729,.2928;-.5785,-1.671,.6401;-.3871,.687,.8061;.6628,.9242,.5775;-.5948,.7648,1.7929;1.0315,3.4873,-1.7639;-4.1834,1.0248,2.6143;-1.0535,.8287,3.2851;-2.0261,.6767,3.2476;1.9089,1.2372,.2878;1.9091,1.968,-.388;-.6936,.1044,3.8017;2.3486,.4795,-.1542;1.8087,2.926,-1.7442;1.6546,2.2245,-2.4166;-3.633,.2587,2.7889;-3.434,-.1157,1.9198;1.3657,.6892,-3.2012;2.012,.1248,-2.7504;.5196,.3915,-2.8526;2.8896,-.8117,-1.2542;2.3786,-1.6445,-1.0884;3.8192,-1.0462,-1.2304;1.4056,-2.9519,-.7864;.9352,-3.2255,-1.5773;.7141,-2.6136,-.195; 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0.7440030 0.3543712 0.3096155 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.67D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.13203259e-01 7.57220690e-02 2.92407943e-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 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000468110 0.003167938 0.001379096 0.005549065 0.001250805 -0.008669050 -0.008333425 0.001878594 0.004149802 0.004483486 -0.006097665 0.003144288 0.000139521 0.001950075 0.001864695 -0.003891173 -0.001359863 0.000220968 0.000505629 -0.000794686 -0.003628770 -0.002016638 0.003160308 -0.000870121 -0.003267976 0.002131617 -0.000244361 0.000393105 0.001573454 -0.000096469 -0.001265938 -0.000584423 0.001236890 0.003342223 0.000821332 0.000014665 0.000561931 -0.000348428 0.000904830 0.001358948 -0.001693591 0.002862517 0.000662274 -0.000228916 -0.000501654 0.002163502 0.000706661 0.001651106 -0.000996320 -0.000809785 -0.002278291 0.001796107 0.000017299 0.002947731 0.000910923 -0.002090478 -0.005454183 0.001873778 0.002771282 -0.001885605 0.002038465 -0.002841100 0.001828685 -0.004884595 -0.002533096 0.002235200 -0.001438022 0.003806998 -0.000980734 0.000097769 -0.002193508 0.000155094 0.003361238 -0.001010234 -0.000201441 0.002640633 0.000292075 -0.000025814 -0.001548835 -0.001996749 -0.002491382 -0.003767563 0.001054084 0.002732309 0.008669050 0.002633880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.508808483555 -936.508808962665 -0.000000479109 -936.508808954428 0.000000008236 -936.508808973278 -0.000000018849 -936.508808973458 -0.000000000180 -936.508808973433 0.000000000025 -936.508808973 6 9.336491169500e+02 -4.062072885602e+03 1.271549493113e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT20945.100S Fri May 5 10:33:36 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.992831 -0.418925 -0.421409 -0.414755 -0.951146 0.596093 0.543234 0.262304 0.268984 -0.671546 0.402151 -0.728253 0.423751 0.271371 0.387444 -0.641837 0.373563 -0.576492 0.309826 -0.553088 0.317206 0.283276 -0.791046 0.446451 0.298531 -0.575259 0.260936 0.305803 -0.00000 -24.65611 -24.65589 -24.65555 -19.16918 -19.15195 -19.15032 -19.14967 -19.14866 -19.13776 -19.12836 -19.12247 -6.87680 -1.21424 -1.17181 -1.16880 -1.07139 -1.04771 -1.04534 -1.03455 -1.03107 -1.02652 -1.01777 -1.00608 -0.60348 -0.59812 -0.57104 -0.56911 -0.56113 -0.55837 -0.55383 -0.54427 -0.54066 -0.52931 -0.51474 -0.50583 -0.46162 -0.44549 -0.43878 -0.43449 -0.42229 -0.41902 -0.40923 -0.40811 -0.40172 -0.39812 -0.39400 -0.38139 -0.37704 -0.36889 -0.34967 -0.34862 -0.34422 -0.34312 -0.34129 -0.32542 -0.31692 -0.01548 -0.00322 0.01772 0.02325 0.03377 0.05743 0.06723 0.07020 0.08518 0.10011 0.10957 0.11583 0.11738 0.12485 0.13285 0.13446 0.13954 0.14855 0.15216 0.15640 0.16202 0.16297 0.17471 0.17610 0.18097 0.18594 0.19179 0.20055 0.20620 0.21111 0.21825 0.22335 0.22435 0.23342 0.23837 0.24282 0.25149 0.25379 0.25940 0.26224 0.26288 0.26702 0.27532 0.27876 0.28508 0.29022 0.29400 0.30043 0.30626 0.31598 0.32447 0.33952 0.34330 0.34974 0.35876 0.36550 0.37447 0.38352 0.39703 0.40430 0.42136 0.43797 0.44667 0.45861 0.47835 0.48580 0.49104 0.50028 0.50593 0.51584 0.52128 0.53492 0.54736 0.55459 0.56217 0.56850 0.57171 0.58255 0.59385 0.60569 0.61588 0.61934 0.63034 0.63598 0.67267 0.69168 0.69875 0.77588 0.91222 0.93597 0.94105 0.94849 0.95881 0.96977 0.97852 0.98192 0.99248 0.99965 1.00901 1.01603 1.02308 1.02481 1.03510 1.03739 1.05445 1.05974 1.06490 1.07770 1.07977 1.08167 1.10163 1.12071 1.13090 1.18905 1.21778 1.22741 1.24232 1.25407 1.25928 1.27706 1.27955 1.29939 1.30182 1.30979 1.32740 1.33356 1.33570 1.34555 1.35651 1.37169 1.37876 1.38345 1.39561 1.40950 1.41665 1.42252 1.43147 1.43725 1.44041 1.45794 1.46115 1.47976 1.49270 1.50893 1.52479 1.53645 1.55816 1.56615 1.57749 1.59276 1.61089 1.61983 1.63336 1.65368 1.66819 1.67586 1.70417 1.72474 1.72719 1.75699 1.76936 1.79608 1.81741 1.83654 1.89812 1.95811 1.96357 2.00291 2.00761 2.01839 2.02074 2.03343 2.03811 2.10989 2.16836 2.20662 2.22246 2.24691 2.26307 2.28010 2.29367 2.30356 2.31241 2.33564 2.35999 2.36442 2.41760 2.43416 2.46856 2.48335 2.51248 2.52814 2.55160 2.62598 2.64424 2.65710 2.67830 2.68137 2.69254 2.73398 2.77446 2.80553 2.83592 2.89351 3.06739 3.07627 3.09178 3.10035 3.10495 3.11014 3.11758 3.12787 3.14302 3.15600 3.16216 3.17727 3.18491 3.21900 3.24607 3.27482 3.28660 3.29205 3.29892 3.30155 3.30567 3.34697 3.36406 3.46313 3.63170 3.66944 3.67204 3.68677 3.70639 3.72013 3.74590 3.77297 3.79061 3.79407 3.81060 3.81927 3.83247 3.84090 3.86894 3.87477 3.88516 3.89205 3.89951 3.90190 3.90810 3.92082 3.93578 3.95117 3.97209 4.08093 4.23404 4.25412 4.38827 4.64514 4.68669 4.95153 4.97631 4.97911 4.98263 4.98771 5.00147 5.04090 5.06564 5.33218 5.36069 5.36603 5.37210 5.37734 5.42423 5.46265 5.54465 5.61233 5.62854 5.63820 5.64482 5.65386 5.67158 5.69988 5.83704 6.29559 6.35154 6.37287 6.40940 6.43306 6.45562 6.53921 6.64541 6.72388 14.54654 49.84841 49.85683 49.87251 49.88570 49.89997 49.91941 49.93011 49.96232 66.82465 66.83564 66.84776 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.937252 -0.409592 -0.384336 -0.385934 -0.890181 0.585353 0.529946 0.276199 0.279190 -0.658775 0.395578 -0.713890 0.397239 0.270894 0.380250 -0.657317 0.357121 -0.601584 0.305924 -0.552272 0.314059 0.287583 -0.768285 0.429693 0.296877 -0.590820 0.267203 0.302624 -0.00000 3.42659672e-01 1.29367799e-01 3.52734125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8710 0.3288 0.8966 1.2925 -64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547 4.3940 -0.2656 -4.1284 -9.2019 -5.2695 4.6547 69.2205 5.9712 16.6927 -26.1861 0.5908 9.9896 19.3162 -1.0629 -39.1983 -7.8914 -2380.2649 -865.3135 -527.9453 -243.0139 -268.6039 35.0082 4.5364 2.3738 19.0476 -602.8768 -442.3161 -273.7189 93.1532 35.5582 -8.2891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.508809 4.869E-9 1.199E-5 3.9365981,-0.5315405,-3.4050576,-7.0141979,-3.7909772,2.633939 C01 [X(B1F3H16O8)] -0.0191922 -0.198791 0.4676397 0.000007318 0.000006282 -0.000069134 -0.000009066 -0.000003128 0.000043621 0.000009483 -0.000000133 0.000000160 0.000004061 -0.000014395 0.000009845 0.000019087 0.000007796 0.000012723 -0.000010841 -0.000006666 -0.000006765 -0.000007062 0.000004710 0.000015694 0.000002857 -0.000008480 -0.000007714 0.000005332 -0.000003999 -0.000001788 0.000008440 -0.000000391 -0.000011346 0.000011751 -0.000000080 -0.000003705 -0.000007714 0.000008273 -0.000001561 0.000011646 -0.000006613 -0.000002072 -0.000008551 0.000001180 0.000000713 -0.000007197 -0.000000849 0.000000703 -0.000008502 0.000005890 0.000022739 0.000001109 0.000005488 -0.000007889 -0.000015968 -0.000000522 0.000007195 0.000003765 0.000001206 -0.000001653 -0.000001032 -0.000015696 -0.000008300 -0.000006476 0.000003496 -0.000001522 0.000002726 0.000009509 0.000009417 -0.000002213 -0.000004042 0.000004599 0.000022092 0.000012594 -0.000001615 -0.000010689 -0.000005201 -0.000002462 0.000000018 0.000003705 -0.000004531 -0.000003728 0.000004438 0.000007299 -0.000010649 -0.000004372 -0.000002650 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0868,-.347,.0803;-.7335,-.2955,-1.2681;-2.4718,-.2626,.2617;-.6082,-1.5492,.6579;-.4481,.8193,.7691;.573,1.0048,.5494;-.6337,.8693,1.758;1.5996,3.762,-2.0668;-4.3977,.4283,2.8232;-1.0964,.8929,3.2852;-2.034,.5903,3.286;1.9298,1.2759,.2627;1.9988,2.0168,-.3859;-.6213,.3196,3.8947;2.3622,.5136,-.1743;2.0543,2.9424,-1.8558;1.7201,2.2503,-2.4727;-3.5709,-.0616,2.7897;-3.3975,-.2455,1.8506;1.2734,.6611,-3.0945;1.9321,.0794,-2.6772;.4395,.3922,-2.6831;2.8859,-.8547,-1.2696;2.3722,-1.6824,-1.0922;3.8154,-1.1016,-1.2996;1.2982,-2.9505,-.735;.8659,-3.386,-1.4763;.5786,-2.5644,-.2031; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 8h2O-BF3/ CONF138 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0868,-.347,.0803;-.7335,-.2955,-1.2681;-2.4718,-.2626,.2617;-.6082,-1.5492,.6579;-.4481,.8193,.7691;.573,1.0048,.5494;-.6337,.8693,1.758;1.5996,3.762,-2.0668;-4.3977,.4283,2.8232;-1.0964,.8929,3.2852;-2.034,.5903,3.286;1.9298,1.2759,.2627;1.9988,2.0168,-.3859;-.6213,.3196,3.8947;2.3622,.5136,-.1743;2.0543,2.9424,-1.8558;1.7201,2.2503,-2.4727;-3.5709,-.0616,2.7897;-3.3975,-.2455,1.8506;1.2734,.6611,-3.0945;1.9321,.0794,-2.6772;.4395,.3922,-2.6831;2.8859,-.8547,-1.2696;2.3722,-1.6824,-1.0922;3.8154,-1.1016,-1.2996;1.2982,-2.9505,-.735;.8659,-3.386,-1.4763;.5786,-2.5644,-.2031; Optimization 8h2O-BF3/ CONF138 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF138/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 R27 R28 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 15 16 17 18 20 20 23 23 24 26 26 2 3 4 5 28 6 7 12 10 16 18 11 14 18 13 15 16 23 17 20 19 21 22 24 25 26 27 28 1.3949 1.3993 1.4171 1.4975 1.7834 1.0608 1.0074 1.413 1.5959 0.9608 0.9617 0.9852 0.9622 1.7417 0.9871 0.9793 1.7379 1.8292 0.9855 1.764 0.9725 0.9728 0.9679 0.9901 0.9622 1.6997 0.9623 0.9746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 21 15 15 24 24 24 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 28 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 21 22 22 24 25 25 27 28 28 111.9533 109.865 107.9324 109.4239 108.3925 109.2163 120.7255 116.841 114.3105 111.8319 105.796 117.0097 106.6385 110.1429 111.4153 105.0883 128.6757 107.5322 98.3151 159.916 123.9236 106.4559 100.8752 102.4784 108.5846 103.5839 111.6853 119.1585 106.9939 117.3642 106.6011 105.5481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 10 12 12 23 4 5 5 10 12 12 23 4 6 7 11 13 15 24 28 6 7 11 13 15 24 28 12 10 18 16 23 26 26 12 10 18 16 23 26 26 20 19 1 2 1 1 8 20 19 1 2 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4879 162.6834 167.5064 172.2705 171.5376 168.6844 178.9974 180.6257 181.1014 191.5533 169.8072 179.5839 178.8476 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 13 13 8 13 16 16 17 15 15 25 25 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 16 16 17 17 20 23 23 23 23 4 4 4 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 23 23 23 23 17 17 20 20 21 26 26 26 26 28 28 28 6 7 6 7 6 7 24 27 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 24 25 24 25 20 20 21 22 22 27 28 27 28 12.9626 136.254 -105.2422 -46.0197 -179.3291 -167.4659 59.2247 73.3884 -59.921 48.4199 -74.5711 -36.7244 80.696 -173.2058 -55.7854 100.7503 -15.5589 -124.499 119.1918 -107.4819 7.1604 131.1225 -114.2352 48.1736 -68.4874 163.3691 46.7081 -25.9753 -154.6444 -141.1698 90.1612 -151.7461 -16.634 -33.0457 76.1136 112.9098 129.1278 13.0382 -98.2741 145.6363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00060 0.00070 0.00132 0.00221 0.00232 0.00325 0.00357 0.00359 0.00562 0.00681 0.00721 0.00808 0.00921 0.01040 0.01062 0.01252 0.01262 0.01301 0.01369 0.01452 0.01504 0.01597 0.01673 0.01791 0.01988 0.02138 0.02225 0.02300 0.02402 0.02599 0.02699 0.02868 0.03017 0.03207 0.03709 0.03916 0.04022 0.04605 0.05485 0.06046 0.06323 0.06574 0.06698 0.07358 0.07856 0.08749 0.09141 0.09612 0.10259 0.11019 0.13387 0.14019 0.15841 0.16784 0.25053 0.26850 0.28244 0.29350 0.37558 0.38684 0.41648 0.43501 0.44429 0.46196 0.46800 0.47333 0.49029 0.49189 0.49327 0.51712 0.53952 0.53959 0.54051 0.54198 0.54429 1.02912 1.11362 Angle between quadratic step and forces= 75.02 degrees. 1 2 0.00096220 0.00000082 0.00000054 0.00000012 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 R27 R28 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 A44 A45 A46 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 2.63593 2.64434 2.67785 2.82988 3.37017 2.00470 1.90377 2.67028 3.01581 1.81558 1.81728 1.86178 1.81839 3.29129 1.86530 1.85059 3.28423 3.45676 1.86237 3.33339 1.83767 1.83833 1.82907 1.87110 1.81825 3.21206 1.81850 1.84168 1.95395 1.91751 1.88378 1.90981 1.89181 1.90618 2.10706 2.03926 1.99509 1.95184 1.84649 2.04220 1.86119 1.92236 1.94456 1.83414 2.24581 1.87679 1.71592 2.79106 2.16287 1.85801 1.76060 1.78858 1.89516 1.80788 1.94928 2.07971 1.86740 2.04839 1.86054 1.84216 3.14814 3.02793 2.83936 2.92354 3.00669 2.99390 2.94410 3.12409 3.15251 3.16082 3.34324 2.96369 3.13433 3.12148 0.22624 2.37808 -1.83682 -0.80320 -3.12988 -2.92283 1.03367 1.28087 -1.04582 0.84509 -1.30151 -0.64096 1.40841 -3.02301 -0.97364 1.75842 -0.27155 -2.17292 2.08029 -1.87591 0.12497 2.28852 -1.99378 0.84079 -1.19533 2.85133 0.81521 -0.45335 -2.69905 -2.46388 1.57361 -2.64847 -0.29032 -0.57676 1.32843 1.97065 2.25370 0.22756 -1.71521 2.54183 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 0.00007 0.00002 -0.00007 -0.00011 0.00007 0.00009 -0.00051 -0.00002 -0.00001 -0.00001 -0.00001 0.00023 -0.00003 -0.00001 -0.00014 0.00006 -0.00001 0.00039 0.00001 -0.00002 -0.00000 -0.00005 -0.00001 0.00028 -0.00000 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00001 -0.00108 -0.00005 0.00012 0.00025 0.00006 0.00025 -0.00008 0.00009 -0.00011 0.00001 0.00110 -0.00003 0.00043 -0.00021 -0.00002 -0.00004 -0.00032 -0.00018 -0.00070 -0.00007 0.00003 0.00050 -0.00007 -0.00040 0.00021 -0.00014 -0.00008 -0.00017 0.00026 -0.00022 0.00007 -0.00010 -0.00030 0.00007 0.00013 -0.00030 -0.00033 -0.00016 -0.00052 0.00004 -0.00099 -0.00099 -0.00104 0.00044 -0.00003 0.00040 -0.00007 0.00047 -0.00000 0.00150 0.00205 0.00055 0.00061 0.00018 0.00024 -0.00004 -0.00002 0.00036 0.00038 -0.00017 -0.00041 -0.00050 -0.00074 0.00053 -0.00039 0.00044 -0.00048 0.00058 0.00012 0.00054 0.00008 0.00020 0.00173 -0.00152 -0.00192 -0.00085 -0.00178 -0.00145 -0.00094 -0.00061 -0.00016 -0.00001 0.00007 0.00002 -0.00007 -0.00011 0.00007 0.00009 -0.00051 -0.00002 -0.00001 -0.00001 -0.00001 0.00023 -0.00003 -0.00001 -0.00014 0.00006 -0.00001 0.00039 0.00001 -0.00002 -0.00000 -0.00005 -0.00001 0.00028 -0.00000 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00001 -0.00108 -0.00005 0.00012 0.00025 0.00006 0.00025 -0.00008 0.00009 -0.00011 0.00001 0.00110 -0.00003 0.00043 -0.00021 -0.00002 -0.00004 -0.00032 -0.00018 -0.00071 -0.00007 0.00003 0.00050 -0.00007 -0.00040 0.00021 -0.00014 -0.00008 -0.00017 0.00026 -0.00022 0.00007 -0.00010 -0.00030 0.00007 0.00013 -0.00030 -0.00033 -0.00016 -0.00052 0.00004 -0.00099 -0.00099 -0.00104 0.00044 -0.00003 0.00040 -0.00007 0.00047 -0.00000 0.00150 0.00205 0.00055 0.00061 0.00018 0.00024 -0.00004 -0.00002 0.00036 0.00038 -0.00017 -0.00041 -0.00050 -0.00074 0.00053 -0.00039 0.00044 -0.00048 0.00058 0.00012 0.00054 0.00008 0.00020 0.00173 -0.00152 -0.00192 -0.00085 -0.00178 -0.00145 -0.00094 -0.00061 2.63577 2.64433 2.67792 2.82990 3.37010 2.00459 1.90383 2.67037 3.01529 1.81556 1.81727 1.86177 1.81838 3.29152 1.86527 1.85058 3.28409 3.45682 1.86236 3.33378 1.83768 1.83831 1.82907 1.87105 1.81824 3.21234 1.81850 1.84169 1.95397 1.91752 1.88382 1.90976 1.89179 1.90618 2.10598 2.03921 1.99522 1.95209 1.84655 2.04245 1.86111 1.92245 1.94446 1.83414 2.24691 1.87676 1.71635 2.79085 2.16285 1.85796 1.76028 1.78841 1.89445 1.80781 1.94931 2.08021 1.86733 2.04799 1.86075 1.84203 3.14805 3.02777 2.83962 2.92332 3.00675 2.99380 2.94380 3.12416 3.15264 3.16052 3.34291 2.96353 3.13381 3.12152 0.22525 2.37709 -1.83786 -0.80275 -3.12992 -2.92243 1.03359 1.28134 -1.04582 0.84659 -1.29946 -0.64041 1.40902 -3.02283 -0.97340 1.75838 -0.27157 -2.17256 2.08067 -1.87608 0.12456 2.28802 -1.99452 0.84132 -1.19572 2.85177 0.81473 -0.45278 -2.69894 -2.46334 1.57369 -2.64827 -0.28859 -0.57827 1.32651 1.96980 2.25192 0.22611 -1.71615 2.54122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.003872 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.498228e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 920.3931833280 28 28 28 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) -0.0277167625 0.000000 1.394874 0.000000 1.399326 2.315860 0.000000 1.417057 2.301532 2.298918 0.000000 1.497510 2.339763 2.350109 2.376441 0.000000 2.191460 2.588682 3.310554 2.816034 1.060841 0.000000 2.121227 3.244145 2.626549 2.657060 1.007430 1.713238 0.000000 5.358237 4.748163 6.180293 6.364544 4.571133 3.937043 5.290026 0.000000 4.368812 5.539778 3.278341 4.791560 4.468919 5.496384 3.936622 8.425726 0.000000 3.436412 4.719831 3.516832 3.620027 2.599304 3.206856 1.595896 6.644068 3.365708 0.000000 3.471673 4.818337 3.172609 3.676556 2.983677 3.802280 2.091298 7.205231 2.414066 0.985212 0.000000 3.430349 3.450523 4.662745 3.818255 2.473798 1.413050 2.995487 3.422868 6.878393 4.294220 5.032155 0.000000 3.914807 3.686543 5.059734 4.538971 2.958944 1.982838 3.583677 2.455684 7.330482 4.931510 5.637448 0.987074 0.000000 3.900094 5.200530 4.118429 3.737503 3.169996 3.617559 2.206266 7.233358 3.927015 0.962249 1.561877 4.540280 5.297947 0.000000 3.563840 3.381454 4.915241 3.710904 2.980132 1.991541 3.582668 3.836037 7.395138 4.906492 5.595175 0.979293 1.560953 5.049277 0.000000 4.943159 4.312897 5.936432 5.794982 4.202360 3.425387 4.958076 0.960763 8.357122 6.368435 6.977450 2.698246 1.737939 6.863362 2.970049 0.000000 4.598082 3.735278 5.600342 5.445903 4.154329 3.464125 5.034538 1.569963 8.294194 6.551996 7.071918 2.911306 2.118273 7.053606 2.951428 0.985523 0.000000 3.686845 4.956940 2.763848 3.941395 3.822336 4.829889 3.249328 8.058486 0.961665 2.698099 1.741674 6.199399 6.739793 3.172782 6.657111 7.889672 7.812310 0.000000 2.912692 4.101979 1.838988 3.301852 3.316988 4.361373 2.981661 7.508525 1.549287 2.940940 2.148998 5.763423 6.264182 3.493557 6.152285 7.322749 7.149168 0.972452 0.000000 4.082363 2.877178 5.113071 4.744069 4.232687 3.726442 5.217930 3.283036 8.199611 6.809509 7.187093 3.475523 3.114584 7.249435 3.120014 2.710756 1.763953 7.655855 6.862448 0.000000 4.110849 3.038284 5.305471 4.497592 4.253196 3.621396 5.184423 3.747671 8.392955 6.736727 7.179882 3.174056 3.001405 7.054561 2.576443 2.980989 2.190757 7.758151 7.000801 0.972801 0.000000 3.242275 1.962415 4.192442 4.003643 3.589990 3.292753 4.593808 3.616852 7.329335 6.183065 6.464372 3.417542 3.216828 6.663162 3.163117 3.129747 2.266415 6.800043 5.973642 0.967902 1.524950 0.000000 4.226394 3.662347 5.603581 4.050466 4.251355 3.480820 4.952360 4.858455 8.452662 6.297496 6.859050 2.793098 3.132699 6.352035 1.829238 3.931064 3.528129 7.667877 7.041873 2.868520 1.940105 3.088324 0.000000 3.888828 3.405847 5.226192 3.458847 4.204404 3.626750 4.865218 5.584673 8.100436 6.150198 6.614267 3.283754 3.784542 6.151238 2.380127 4.698161 4.218643 7.281225 6.634349 3.272399 2.410386 3.251180 0.990142 0.000000 5.148313 4.619856 6.532222 4.858018 5.113384 4.285910 5.746965 5.399384 9.316256 7.008835 7.622691 3.413011 3.722879 6.977388 2.446831 4.445757 4.123295 8.506498 7.917235 3.576406 2.615275 3.942336 0.962176 1.569411 0.000000 3.623710 3.385387 4.736113 2.745598 4.418474 4.221402 4.953600 6.849996 7.517995 6.055379 6.309450 4.388259 5.028619 5.984271 3.666912 6.045967 5.499596 6.669096 6.004329 4.314095 3.654337 3.963071 2.683054 1.699748 3.173841 0.000000 3.933422 3.486071 4.890442 3.178331 4.944976 4.844473 5.551333 7.209863 7.793584 6.695616 6.848345 5.088190 5.627026 6.692538 4.375042 6.450208 5.787110 6.995353 6.253611 4.377692 3.819456 3.989152 3.245108 2.306264 3.734865 0.962311 0.000000 2.787662 2.829126 3.849572 1.783419 3.667230 3.647723 4.135943 6.673825 6.548160 5.189086 5.380668 4.097670 4.799809 5.152526 3.557533 5.935825 5.443865 5.695511 5.040289 4.387148 3.865621 3.861550 3.063337 2.187581 3.717362 0.974578 1.542277 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9127,.3943,-.625;-.254,.5301,-1.3772;2.0514,.3182,-1.4348;1.0409,1.4882,.2667;.8079,-.8745,.1634;-.1088,-1.0511,.6673;1.6022,-1.0628,.7538;-2.8367,-3.4243,-.8904;5.1327,-.6896,-.9472;2.9634,-1.2961,1.5536;3.6813,-.9742,.9608;-1.3254,-1.3106,1.3376;-1.869,-1.9512,.8195;3.0652,-.8288,2.3886;-1.8764,-.5037,1.4037;-2.9665,-2.6551,-.3296;-3.0766,-1.8731,-.9191;4.538,-.2202,-.3549;3.7967,.0936,-.9006;-3.0352,-.2003,-1.4772;-3.1969,.2987,-.658;-2.1222,.0264,-1.705;-2.8867,.9957,1.1258;-2.3223,1.8012,1.0116;-3.5744,1.2218,1.7597;-1.1882,3.0298,.706;-1.3293,3.5785,-.0719;-.3313,2.5884,.5623; 0.7440030 0.3543712 0.3096155 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= 360 RedAO= T EigKep= 1.67D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508808973447 -936.508808973 1 9.336491086049e+02 -4.062072871540e+03 1.271549487396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.91% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 1.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.72D+00 2.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.04D-02 1.70D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.16D-04 1.10D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.04D-07 3.74D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-10 9.82D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.10D-13 2.67D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.01D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.532 0.453 82.517 -1.020 -0.467 77.507 102.598 -0.398 95.949 -2.049 0.591 95.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6105.400S Fri May 5 10:46:21 2023 -24.65611 -24.65589 -24.65555 -19.16918 -19.15195 -19.15032 -19.14967 -19.14866 -19.13776 -19.12836 -19.12247 -6.87680 -1.21424 -1.17181 -1.16880 -1.07139 -1.04771 -1.04534 -1.03455 -1.03107 -1.02652 -1.01777 -1.00608 -0.60348 -0.59812 -0.57104 -0.56911 -0.56113 -0.55837 -0.55383 -0.54427 -0.54066 -0.52931 -0.51474 -0.50583 -0.46162 -0.44549 -0.43878 -0.43449 -0.42229 -0.41902 -0.40923 -0.40811 -0.40172 -0.39812 -0.39400 -0.38139 -0.37704 -0.36889 -0.34967 -0.34862 -0.34422 -0.34312 -0.34129 -0.32542 -0.31692 -0.01548 -0.00322 0.01772 0.02325 0.03377 0.05743 0.06723 0.07020 0.08518 0.10011 0.10957 0.11583 0.11738 0.12485 0.13285 0.13446 0.13954 0.14855 0.15216 0.15640 0.16202 0.16297 0.17471 0.17610 0.18097 0.18594 0.19179 0.20055 0.20620 0.21111 0.21825 0.22335 0.22435 0.23342 0.23837 0.24282 0.25149 0.25379 0.25940 0.26224 0.26288 0.26702 0.27532 0.27876 0.28508 0.29022 0.29400 0.30043 0.30626 0.31598 0.32447 0.33952 0.34330 0.34974 0.35876 0.36550 0.37447 0.38352 0.39703 0.40430 0.42136 0.43797 0.44667 0.45861 0.47835 0.48580 0.49104 0.50028 0.50593 0.51584 0.52128 0.53492 0.54736 0.55459 0.56217 0.56850 0.57171 0.58255 0.59385 0.60569 0.61588 0.61934 0.63034 0.63598 0.67267 0.69168 0.69875 0.77588 0.91222 0.93597 0.94105 0.94849 0.95881 0.96977 0.97852 0.98192 0.99248 0.99965 1.00901 1.01603 1.02308 1.02481 1.03510 1.03739 1.05445 1.05974 1.06490 1.07770 1.07977 1.08167 1.10163 1.12071 1.13090 1.18905 1.21778 1.22741 1.24232 1.25407 1.25928 1.27706 1.27955 1.29939 1.30182 1.30979 1.32740 1.33356 1.33570 1.34555 1.35651 1.37169 1.37876 1.38345 1.39561 1.40950 1.41665 1.42252 1.43147 1.43725 1.44041 1.45794 1.46115 1.47976 1.49270 1.50893 1.52479 1.53645 1.55816 1.56615 1.57749 1.59276 1.61089 1.61983 1.63336 1.65368 1.66819 1.67586 1.70417 1.72474 1.72719 1.75699 1.76936 1.79608 1.81741 1.83654 1.89812 1.95811 1.96357 2.00291 2.00761 2.01839 2.02074 2.03343 2.03811 2.10989 2.16836 2.20662 2.22246 2.24691 2.26307 2.28010 2.29367 2.30356 2.31241 2.33564 2.35999 2.36442 2.41760 2.43416 2.46856 2.48335 2.51248 2.52814 2.55160 2.62598 2.64424 2.65710 2.67830 2.68137 2.69254 2.73398 2.77446 2.80553 2.83592 2.89351 3.06739 3.07627 3.09178 3.10035 3.10495 3.11014 3.11758 3.12787 3.14302 3.15600 3.16216 3.17727 3.18491 3.21900 3.24607 3.27482 3.28660 3.29205 3.29892 3.30155 3.30567 3.34697 3.36406 3.46313 3.63170 3.66944 3.67204 3.68677 3.70639 3.72013 3.74590 3.77297 3.79061 3.79407 3.81060 3.81927 3.83247 3.84090 3.86894 3.87477 3.88516 3.89205 3.89951 3.90190 3.90810 3.92082 3.93578 3.95117 3.97209 4.08093 4.23404 4.25412 4.38827 4.64514 4.68669 4.95153 4.97631 4.97911 4.98263 4.98771 5.00147 5.04090 5.06564 5.33218 5.36069 5.36603 5.37210 5.37734 5.42423 5.46265 5.54465 5.61233 5.62854 5.63820 5.64482 5.65386 5.67158 5.69988 5.83704 6.29559 6.35154 6.37287 6.40940 6.43306 6.45562 6.53921 6.64541 6.72388 14.54654 49.84841 49.85683 49.87251 49.88570 49.89997 49.91941 49.93011 49.96232 66.82465 66.83564 66.84776 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.937252 -0.409592 -0.384336 -0.385934 -0.890181 0.585353 0.529946 0.276199 0.279190 -0.658775 0.395578 -0.713889 0.397239 0.270893 0.380250 -0.657317 0.357121 -0.601584 0.305924 -0.552272 0.314059 0.287583 -0.768286 0.429693 0.296877 -0.590820 0.267203 0.302624 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.937252 -0.409592 -0.384336 -0.385934 0.225118 0.007696 0.063599 -0.023997 -0.016469 0.049371 -0.041715 -0.020993 0.00000 3.42659587e-01 1.29367903e-01 3.52734212e-01 9.35322832e+01 4.53168515e-01 8.25166585e+01 -1.01971548e+00 -4.67011851e-01 7.75067599e+01 -2.7563 -0.0013 -0.0010 -0.0009 3.9006 4.7854 20.2777 22.9643 37.2429 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2727 22.9635 37.2383 45.7765 50.2792 57.5128 69.1340 81.5849 92.6598 103.7739 131.1341 170.2860 173.0325 186.9271 205.5215 214.8207 227.6829 233.7984 240.0592 245.3069 266.0658 268.9448 295.3688 316.7159 318.5496 321.2438 356.1996 363.6983 392.4212 418.6048 421.9774 448.5074 477.9604 501.3337 506.1401 512.2101 524.1116 548.5461 599.8534 674.1371 694.5139 719.8773 746.5274 760.1546 826.5747 889.2486 933.4120 963.4095 973.1783 1009.1441 1050.7059 1067.1541 1241.2405 1411.6341 1632.4802 1640.3923 1647.2537 1657.3992 1670.3156 1699.4920 1709.4473 1760.6986 2153.1048 3009.6761 3322.0080 3368.3051 3431.6591 3444.4406 3549.4037 3648.3618 3675.7234 3687.1299 3791.8065 3875.5714 3876.3850 3878.6677 3890.0763 3893.6538 6.8879 5.1476 5.2549 8.2087 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0868,-.347,.0803;-.7335,-.2955,-1.2681;-2.4718,-.2626,.2617;-.6082,-1.5492,.6579;-.4481,.8193,.7691;.573,1.0048,.5494;-.6337,.8693,1.758;1.5996,3.762,-2.0668;-4.3977,.4283,2.8232;-1.0964,.8929,3.2852;-2.034,.5903,3.286;1.9298,1.2759,.2627;1.9988,2.0168,-.3859;-.6213,.3196,3.8947;2.3622,.5136,-.1743;2.0543,2.9424,-1.8558;1.7201,2.2503,-2.4727;-3.5709,-.0616,2.7897;-3.3975,-.2455,1.8506;1.2734,.6611,-3.0945;1.9321,.0794,-2.6772;.4395,.3922,-2.6831;2.8859,-.8547,-1.2696;2.3722,-1.6824,-1.0922;3.8154,-1.1016,-1.2996;1.2982,-2.9505,-.735;.8659,-3.386,-1.4763;.5786,-2.5644,-.2031; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF138 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 920.3931833280 28 28 28 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) -0.0277167625 0.000000 1.394874 0.000000 1.399326 2.315860 0.000000 1.417057 2.301532 2.298918 0.000000 1.497510 2.339763 2.350109 2.376441 0.000000 2.191460 2.588682 3.310554 2.816034 1.060841 0.000000 2.121227 3.244145 2.626549 2.657060 1.007430 1.713238 0.000000 5.358237 4.748163 6.180293 6.364544 4.571133 3.937043 5.290026 0.000000 4.368812 5.539778 3.278341 4.791560 4.468919 5.496384 3.936622 8.425726 0.000000 3.436412 4.719831 3.516832 3.620027 2.599304 3.206856 1.595896 6.644068 3.365708 0.000000 3.471673 4.818337 3.172609 3.676556 2.983677 3.802280 2.091298 7.205231 2.414066 0.985212 0.000000 3.430349 3.450523 4.662745 3.818255 2.473798 1.413050 2.995487 3.422868 6.878393 4.294220 5.032155 0.000000 3.914807 3.686543 5.059734 4.538971 2.958944 1.982838 3.583677 2.455684 7.330482 4.931510 5.637448 0.987074 0.000000 3.900094 5.200530 4.118429 3.737503 3.169996 3.617559 2.206266 7.233358 3.927015 0.962249 1.561877 4.540280 5.297947 0.000000 3.563840 3.381454 4.915241 3.710904 2.980132 1.991541 3.582668 3.836037 7.395138 4.906492 5.595175 0.979293 1.560953 5.049277 0.000000 4.943159 4.312897 5.936432 5.794982 4.202360 3.425387 4.958076 0.960763 8.357122 6.368435 6.977450 2.698246 1.737939 6.863362 2.970049 0.000000 4.598082 3.735278 5.600342 5.445903 4.154329 3.464125 5.034538 1.569963 8.294194 6.551996 7.071918 2.911306 2.118273 7.053606 2.951428 0.985523 0.000000 3.686845 4.956940 2.763848 3.941395 3.822336 4.829889 3.249328 8.058486 0.961665 2.698099 1.741674 6.199399 6.739793 3.172782 6.657111 7.889672 7.812310 0.000000 2.912692 4.101979 1.838988 3.301852 3.316988 4.361373 2.981661 7.508525 1.549287 2.940940 2.148998 5.763423 6.264182 3.493557 6.152285 7.322749 7.149168 0.972452 0.000000 4.082363 2.877178 5.113071 4.744069 4.232687 3.726442 5.217930 3.283036 8.199611 6.809509 7.187093 3.475523 3.114584 7.249435 3.120014 2.710756 1.763953 7.655855 6.862448 0.000000 4.110849 3.038284 5.305471 4.497592 4.253196 3.621396 5.184423 3.747671 8.392955 6.736727 7.179882 3.174056 3.001405 7.054561 2.576443 2.980989 2.190757 7.758151 7.000801 0.972801 0.000000 3.242275 1.962415 4.192442 4.003643 3.589990 3.292753 4.593808 3.616852 7.329335 6.183065 6.464372 3.417542 3.216828 6.663162 3.163117 3.129747 2.266415 6.800043 5.973642 0.967902 1.524950 0.000000 4.226394 3.662347 5.603581 4.050466 4.251355 3.480820 4.952360 4.858455 8.452662 6.297496 6.859050 2.793098 3.132699 6.352035 1.829238 3.931064 3.528129 7.667877 7.041873 2.868520 1.940105 3.088324 0.000000 3.888828 3.405847 5.226192 3.458847 4.204404 3.626750 4.865218 5.584673 8.100436 6.150198 6.614267 3.283754 3.784542 6.151238 2.380127 4.698161 4.218643 7.281225 6.634349 3.272399 2.410386 3.251180 0.990142 0.000000 5.148313 4.619856 6.532222 4.858018 5.113384 4.285910 5.746965 5.399384 9.316256 7.008835 7.622691 3.413011 3.722879 6.977388 2.446831 4.445757 4.123295 8.506498 7.917235 3.576406 2.615275 3.942336 0.962176 1.569411 0.000000 3.623710 3.385387 4.736113 2.745598 4.418474 4.221402 4.953600 6.849996 7.517995 6.055379 6.309450 4.388259 5.028619 5.984271 3.666912 6.045967 5.499596 6.669096 6.004329 4.314095 3.654337 3.963071 2.683054 1.699748 3.173841 0.000000 3.933422 3.486071 4.890442 3.178331 4.944976 4.844473 5.551333 7.209863 7.793584 6.695616 6.848345 5.088190 5.627026 6.692538 4.375042 6.450208 5.787110 6.995353 6.253611 4.377692 3.819456 3.989152 3.245108 2.306264 3.734865 0.962311 0.000000 2.787662 2.829126 3.849572 1.783419 3.667230 3.647723 4.135943 6.673825 6.548160 5.189086 5.380668 4.097670 4.799809 5.152526 3.557533 5.935825 5.443865 5.695511 5.040289 4.387148 3.865621 3.861550 3.063337 2.187581 3.717362 0.974578 1.542277 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9127,.3943,-.625;-.254,.5301,-1.3772;2.0514,.3182,-1.4348;1.0409,1.4882,.2667;.8079,-.8745,.1634;-.1088,-1.0511,.6673;1.6022,-1.0628,.7538;-2.8367,-3.4243,-.8904;5.1327,-.6896,-.9472;2.9634,-1.2961,1.5536;3.6813,-.9742,.9608;-1.3254,-1.3106,1.3376;-1.869,-1.9512,.8195;3.0652,-.8288,2.3886;-1.8764,-.5037,1.4037;-2.9665,-2.6551,-.3296;-3.0766,-1.8731,-.9191;4.538,-.2202,-.3549;3.7967,.0936,-.9006;-3.0352,-.2003,-1.4772;-3.1969,.2987,-.658;-2.1222,.0264,-1.705;-2.8867,.9957,1.1258;-2.3223,1.8012,1.0116;-3.5744,1.2218,1.7597;-1.1882,3.0298,.706;-1.3293,3.5785,-.0719;-.3313,2.5884,.5623; 0.7440030 0.3543712 0.3096155 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= 360 RedAO= T EigKep= 1.67D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508808973455 -936.508808973 1 9.336491212181e+02 -4.062072875809e+03 1.271549479052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT64.400S Fri May 5 10:46:29 2023 -24.65611 -24.65589 -24.65555 -19.16918 -19.15195 -19.15032 -19.14967 -19.14866 -19.13776 -19.12836 -19.12247 -6.87680 -1.21424 -1.17181 -1.16880 -1.07139 -1.04771 -1.04534 -1.03456 -1.03107 -1.02652 -1.01777 -1.00608 -0.60348 -0.59812 -0.57104 -0.56911 -0.56113 -0.55837 -0.55383 -0.54427 -0.54066 -0.52931 -0.51474 -0.50583 -0.46162 -0.44549 -0.43878 -0.43449 -0.42229 -0.41902 -0.40923 -0.40811 -0.40172 -0.39812 -0.39400 -0.38139 -0.37704 -0.36889 -0.34967 -0.34862 -0.34422 -0.34312 -0.34129 -0.32542 -0.31692 -0.01548 -0.00322 0.01772 0.02325 0.03377 0.05743 0.06723 0.07020 0.08518 0.10011 0.10957 0.11583 0.11738 0.12485 0.13285 0.13446 0.13954 0.14855 0.15216 0.15640 0.16202 0.16297 0.17471 0.17610 0.18097 0.18594 0.19179 0.20055 0.20620 0.21111 0.21825 0.22335 0.22435 0.23342 0.23837 0.24282 0.25149 0.25379 0.25940 0.26224 0.26288 0.26702 0.27532 0.27876 0.28508 0.29022 0.29400 0.30043 0.30626 0.31598 0.32447 0.33952 0.34330 0.34974 0.35876 0.36550 0.37447 0.38352 0.39703 0.40430 0.42136 0.43797 0.44667 0.45861 0.47835 0.48580 0.49104 0.50028 0.50593 0.51584 0.52128 0.53492 0.54736 0.55459 0.56217 0.56850 0.57171 0.58255 0.59385 0.60569 0.61588 0.61934 0.63034 0.63598 0.67267 0.69168 0.69875 0.77588 0.91222 0.93597 0.94105 0.94849 0.95881 0.96977 0.97852 0.98192 0.99248 0.99965 1.00901 1.01603 1.02308 1.02481 1.03510 1.03739 1.05445 1.05974 1.06490 1.07770 1.07977 1.08167 1.10163 1.12071 1.13090 1.18905 1.21778 1.22741 1.24232 1.25407 1.25928 1.27706 1.27955 1.29939 1.30182 1.30979 1.32740 1.33356 1.33570 1.34555 1.35651 1.37169 1.37876 1.38345 1.39561 1.40950 1.41665 1.42252 1.43147 1.43725 1.44041 1.45794 1.46115 1.47976 1.49270 1.50893 1.52479 1.53645 1.55816 1.56615 1.57749 1.59276 1.61089 1.61983 1.63336 1.65368 1.66819 1.67586 1.70417 1.72474 1.72719 1.75699 1.76936 1.79608 1.81741 1.83654 1.89812 1.95811 1.96357 2.00291 2.00761 2.01839 2.02074 2.03343 2.03811 2.10989 2.16836 2.20662 2.22246 2.24691 2.26307 2.28010 2.29367 2.30356 2.31241 2.33564 2.35999 2.36442 2.41760 2.43416 2.46856 2.48335 2.51248 2.52814 2.55160 2.62598 2.64424 2.65710 2.67830 2.68137 2.69254 2.73398 2.77446 2.80553 2.83592 2.89351 3.06739 3.07627 3.09178 3.10035 3.10495 3.11014 3.11758 3.12787 3.14302 3.15600 3.16216 3.17727 3.18491 3.21900 3.24607 3.27482 3.28660 3.29205 3.29892 3.30155 3.30567 3.34697 3.36406 3.46313 3.63170 3.66944 3.67204 3.68677 3.70639 3.72013 3.74590 3.77297 3.79061 3.79407 3.81060 3.81927 3.83247 3.84090 3.86894 3.87477 3.88516 3.89205 3.89951 3.90190 3.90810 3.92082 3.93578 3.95117 3.97209 4.08093 4.23404 4.25412 4.38827 4.64514 4.68669 4.95153 4.97631 4.97911 4.98263 4.98771 5.00147 5.04090 5.06564 5.33218 5.36069 5.36603 5.37210 5.37734 5.42423 5.46265 5.54465 5.61233 5.62854 5.63820 5.64482 5.65386 5.67158 5.69988 5.83704 6.29559 6.35154 6.37287 6.40940 6.43306 6.45562 6.53921 6.64541 6.72388 14.54654 49.84841 49.85683 49.87251 49.88570 49.89997 49.91941 49.93011 49.96232 66.82465 66.83564 66.84776 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.937252 -0.409592 -0.384336 -0.385934 -0.890181 0.585353 0.529946 0.276199 0.279190 -0.658775 0.395578 -0.713890 0.397239 0.270894 0.380250 -0.657317 0.357121 -0.601584 0.305924 -0.552272 0.314060 0.287583 -0.768285 0.429693 0.296877 -0.590820 0.267203 0.302624 -0.00000 0.8710 0.3288 0.8966 1.2925 -64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547 4.3940 -0.2656 -4.1284 -9.2019 -5.2695 4.6547 69.2205 5.9712 16.6927 -26.1861 0.5908 9.9896 19.3162 -1.0629 -39.1983 -7.8914 -2380.2648 -865.3134 -527.9453 -243.0139 -268.6039 35.0082 4.5363 2.3738 19.0476 -602.8768 -442.3161 -273.7189 93.1532 35.5582 -8.2891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.508809 RMSD=2.503e-09 Dipole=-0.0191925,-0.1987912,0.4676396 Quadrupole=3.9365997,-0.5315409,-3.4050588,-7.0141961,-3.7909774,2.6339382 PG=C01 [X(B1F3H16O8)] 0 -1.0868128003 -0.3469795497 0.0802546404 0 -0.7334809585 -0.2955239309 -1.2681452809 0 -2.4717540115 -0.2626301474 0.2617352679 0 -0.6081942182 -1.549179965 0.6579131538 0 -0.4481116987 0.8192550448 0.769089113 0 0.573000915 1.0048459208 0.549385454 0 -0.6336546303 0.8693080874 1.7580199398 0 1.5996237408 3.7620486988 -2.0667536391 0 -4.3976943987 0.4283089482 2.8231558649 0 -1.096379251 0.8928980134 3.2851785805 0 -2.033961877 0.5902742716 3.2860270657 0 1.9298409955 1.2759261535 0.2626620908 0 1.9987593342 2.0168477197 -0.385875865 0 -0.6212546853 0.3195669507 3.8946623474 0 2.3621785799 0.5136017025 -0.1743270134 0 2.0542906532 2.9423841798 -1.8558182902 0 1.7201228568 2.2502782177 -2.4727281358 0 -3.5708668668 -0.0616233671 2.7896599096 0 -3.3974958695 -0.245549679 1.8506299045 0 1.2733812478 0.661131439 -3.0944715835 0 1.932053349 0.0794070367 -2.6772303609 0 0.4395379898 0.392194441 -2.6831164567 0 2.8859240604 -0.8547123395 -1.2695522869 0 2.3722298296 -1.6823908848 -1.0922148248 0 3.8153987652 -1.1016082109 -1.2995957805 0 1.2982212896 -2.9504815118 -0.7350126546 0 0.8659262459 -3.3860369324 -1.4762645903 0 0.5786436506 -2.5644205966 -0.2030668544 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0868,-.347,.0803;-.7335,-.2955,-1.2681;-2.4718,-.2626,.2617;-.6082,-1.5492,.6579;-.4481,.8193,.7691;.573,1.0048,.5494;-.6337,.8693,1.758;1.5996,3.762,-2.0668;-4.3977,.4283,2.8232;-1.0964,.8929,3.2852;-2.034,.5903,3.286;1.9298,1.2759,.2627;1.9988,2.0168,-.3859;-.6213,.3196,3.8947;2.3622,.5136,-.1743;2.0543,2.9424,-1.8558;1.7201,2.2503,-2.4727;-3.5709,-.0616,2.7897;-3.3975,-.2455,1.8506;1.2734,.6611,-3.0945;1.9321,.0794,-2.6772;.4395,.3922,-2.6831;2.8859,-.8547,-1.2696;2.3722,-1.6824,-1.0922;3.8154,-1.1016,-1.2996;1.2982,-2.9505,-.735;.8659,-3.386,-1.4763;.5786,-2.5644,-.2031; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF138 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 920.3931833280 28 28 28 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) -0.0277167625 0.000000 1.394874 0.000000 1.399326 2.315860 0.000000 1.417057 2.301532 2.298918 0.000000 1.497510 2.339763 2.350109 2.376441 0.000000 2.191460 2.588682 3.310554 2.816034 1.060841 0.000000 2.121227 3.244145 2.626549 2.657060 1.007430 1.713238 0.000000 5.358237 4.748163 6.180293 6.364544 4.571133 3.937043 5.290026 0.000000 4.368812 5.539778 3.278341 4.791560 4.468919 5.496384 3.936622 8.425726 0.000000 3.436412 4.719831 3.516832 3.620027 2.599304 3.206856 1.595896 6.644068 3.365708 0.000000 3.471673 4.818337 3.172609 3.676556 2.983677 3.802280 2.091298 7.205231 2.414066 0.985212 0.000000 3.430349 3.450523 4.662745 3.818255 2.473798 1.413050 2.995487 3.422868 6.878393 4.294220 5.032155 0.000000 3.914807 3.686543 5.059734 4.538971 2.958944 1.982838 3.583677 2.455684 7.330482 4.931510 5.637448 0.987074 0.000000 3.900094 5.200530 4.118429 3.737503 3.169996 3.617559 2.206266 7.233358 3.927015 0.962249 1.561877 4.540280 5.297947 0.000000 3.563840 3.381454 4.915241 3.710904 2.980132 1.991541 3.582668 3.836037 7.395138 4.906492 5.595175 0.979293 1.560953 5.049277 0.000000 4.943159 4.312897 5.936432 5.794982 4.202360 3.425387 4.958076 0.960763 8.357122 6.368435 6.977450 2.698246 1.737939 6.863362 2.970049 0.000000 4.598082 3.735278 5.600342 5.445903 4.154329 3.464125 5.034538 1.569963 8.294194 6.551996 7.071918 2.911306 2.118273 7.053606 2.951428 0.985523 0.000000 3.686845 4.956940 2.763848 3.941395 3.822336 4.829889 3.249328 8.058486 0.961665 2.698099 1.741674 6.199399 6.739793 3.172782 6.657111 7.889672 7.812310 0.000000 2.912692 4.101979 1.838988 3.301852 3.316988 4.361373 2.981661 7.508525 1.549287 2.940940 2.148998 5.763423 6.264182 3.493557 6.152285 7.322749 7.149168 0.972452 0.000000 4.082363 2.877178 5.113071 4.744069 4.232687 3.726442 5.217930 3.283036 8.199611 6.809509 7.187093 3.475523 3.114584 7.249435 3.120014 2.710756 1.763953 7.655855 6.862448 0.000000 4.110849 3.038284 5.305471 4.497592 4.253196 3.621396 5.184423 3.747671 8.392955 6.736727 7.179882 3.174056 3.001405 7.054561 2.576443 2.980989 2.190757 7.758151 7.000801 0.972801 0.000000 3.242275 1.962415 4.192442 4.003643 3.589990 3.292753 4.593808 3.616852 7.329335 6.183065 6.464372 3.417542 3.216828 6.663162 3.163117 3.129747 2.266415 6.800043 5.973642 0.967902 1.524950 0.000000 4.226394 3.662347 5.603581 4.050466 4.251355 3.480820 4.952360 4.858455 8.452662 6.297496 6.859050 2.793098 3.132699 6.352035 1.829238 3.931064 3.528129 7.667877 7.041873 2.868520 1.940105 3.088324 0.000000 3.888828 3.405847 5.226192 3.458847 4.204404 3.626750 4.865218 5.584673 8.100436 6.150198 6.614267 3.283754 3.784542 6.151238 2.380127 4.698161 4.218643 7.281225 6.634349 3.272399 2.410386 3.251180 0.990142 0.000000 5.148313 4.619856 6.532222 4.858018 5.113384 4.285910 5.746965 5.399384 9.316256 7.008835 7.622691 3.413011 3.722879 6.977388 2.446831 4.445757 4.123295 8.506498 7.917235 3.576406 2.615275 3.942336 0.962176 1.569411 0.000000 3.623710 3.385387 4.736113 2.745598 4.418474 4.221402 4.953600 6.849996 7.517995 6.055379 6.309450 4.388259 5.028619 5.984271 3.666912 6.045967 5.499596 6.669096 6.004329 4.314095 3.654337 3.963071 2.683054 1.699748 3.173841 0.000000 3.933422 3.486071 4.890442 3.178331 4.944976 4.844473 5.551333 7.209863 7.793584 6.695616 6.848345 5.088190 5.627026 6.692538 4.375042 6.450208 5.787110 6.995353 6.253611 4.377692 3.819456 3.989152 3.245108 2.306264 3.734865 0.962311 0.000000 2.787662 2.829126 3.849572 1.783419 3.667230 3.647723 4.135943 6.673825 6.548160 5.189086 5.380668 4.097670 4.799809 5.152526 3.557533 5.935825 5.443865 5.695511 5.040289 4.387148 3.865621 3.861550 3.063337 2.187581 3.717362 0.974578 1.542277 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9127,.3943,-.625;-.254,.5301,-1.3772;2.0514,.3182,-1.4348;1.0409,1.4882,.2667;.8079,-.8745,.1634;-.1088,-1.0511,.6673;1.6022,-1.0628,.7538;-2.8367,-3.4243,-.8904;5.1327,-.6896,-.9472;2.9634,-1.2961,1.5536;3.6813,-.9742,.9608;-1.3254,-1.3106,1.3376;-1.869,-1.9512,.8195;3.0652,-.8288,2.3886;-1.8764,-.5037,1.4037;-2.9665,-2.6551,-.3296;-3.0766,-1.8731,-.9191;4.538,-.2202,-.3549;3.7967,.0936,-.9006;-3.0352,-.2003,-1.4772;-3.1969,.2987,-.658;-2.1222,.0264,-1.705;-2.8867,.9957,1.1258;-2.3223,1.8012,1.0116;-3.5744,1.2218,1.7597;-1.1882,3.0298,.706;-1.3293,3.5785,-.0719;-.3313,2.5884,.5623; 0.7440030 0.3543712 0.3096155 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= 360 RedAO= T EigKep= 1.67D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.508808973455 -936.508808973 1 9.336491212181e+02 -4.062072875809e+03 1.271549479052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.4662 166.06 0.0235 0.000 56 57 0.64708 56 58 0.22544 56 59 0.10670 -936.234430652 2 Singlet-A 7.7139 160.73 0.0234 0.000 55 57 0.63857 55 58 0.15105 55 59 0.19540 3 Singlet-A 7.9283 156.38 0.0533 0.000 52 57 -0.19046 53 57 0.57416 53 58 0.26840 53 59 -0.14714 54 57 0.11796 4 Singlet-A 7.9889 155.20 0.0552 0.000 52 57 -0.29773 52 58 0.35061 53 57 -0.19009 53 58 0.14498 54 57 0.37331 54 58 -0.23586 5 Singlet-A 8.0422 154.17 0.0485 0.000 51 57 0.19053 51 58 -0.19791 52 57 -0.27732 52 58 0.17338 54 57 -0.30329 56 57 -0.13968 56 58 0.39460 6 Singlet-A 8.0591 153.84 0.0283 0.000 51 57 -0.15533 51 58 0.15800 52 57 0.16476 52 58 -0.10267 54 57 0.24879 56 57 -0.19557 56 58 0.52186 7 Singlet-A 8.1274 152.55 0.0758 0.000 50 57 0.50553 50 58 0.27689 50 61 -0.13729 51 57 -0.32246 8 Singlet-A 8.1809 151.55 0.0272 0.000 50 57 0.27985 51 57 0.37800 51 58 -0.17034 52 57 0.18511 54 57 0.22799 54 58 0.16394 55 59 0.13982 56 59 0.20896 9 Singlet-A 8.2689 149.94 0.0016 0.000 50 57 -0.11680 52 57 -0.11537 54 57 -0.24198 55 57 -0.23185 55 58 0.40715 55 59 0.15156 56 59 0.33351 56 60 -0.11870 10 Singlet-A 8.2990 149.40 0.0058 0.000 50 57 0.11617 51 57 0.10087 55 58 0.52379 55 59 -0.11876 56 59 -0.34579 56 60 0.12033 11 Singlet-A 8.4842 146.14 0.0341 0.000 55 57 -0.13299 55 59 0.52194 55 60 -0.16085 55 61 0.13892 56 59 -0.33824 12 Singlet-A 8.5784 144.53 0.0044 0.000 52 57 -0.38403 52 58 -0.20501 52 60 -0.10123 53 57 -0.16653 53 58 -0.12657 54 57 0.18014 54 58 0.44133 13 Singlet-A 8.6159 143.90 0.0020 0.000 49 57 0.22079 51 57 -0.28347 52 57 0.20940 52 58 0.36373 53 58 0.12160 54 58 0.35625 14 Singlet-A 8.6701 143.00 0.0024 0.000 51 57 0.12672 52 58 -0.17006 53 57 -0.27227 53 58 0.53639 53 59 -0.11106 56 60 0.16649 56 61 -0.10298 15 Singlet-A 8.6730 142.95 0.0037 0.000 53 58 -0.17579 56 59 0.23702 56 60 0.52437 56 61 -0.31663 16 Singlet-A 8.7371 141.91 0.0032 0.000 49 57 -0.12969 50 58 0.17527 51 57 0.16270 51 58 0.53689 52 58 0.22098 54 57 -0.11208 54 58 0.17080 17 Singlet-A 8.8398 140.26 0.0112 0.000 49 57 0.53386 50 57 -0.11301 50 58 0.30333 51 57 0.15328 54 58 -0.15316 18 Singlet-A 8.8734 139.73 0.0130 0.000 49 57 -0.28625 50 57 -0.29113 50 58 0.46842 50 61 -0.13932 51 58 -0.20609 19 Singlet-A 8.9052 139.23 0.0027 0.000 56 60 0.35413 56 61 0.56926 20 Singlet-A 8.9395 138.69 0.0020 0.000 48 57 0.17328 53 59 -0.13388 54 59 -0.14268 55 59 0.24722 55 60 0.51510 55 61 -0.17855 PT4537.600S Fri May 5 10:55:57 2023 -24.65611 -24.65589 -24.65555 -19.16918 -19.15195 -19.15032 -19.14967 -19.14866 -19.13776 -19.12836 -19.12247 -6.87680 -1.21424 -1.17181 -1.16880 -1.07139 -1.04771 -1.04534 -1.03456 -1.03107 -1.02652 -1.01777 -1.00608 -0.60348 -0.59812 -0.57104 -0.56911 -0.56113 -0.55837 -0.55383 -0.54427 -0.54066 -0.52931 -0.51474 -0.50583 -0.46162 -0.44549 -0.43878 -0.43449 -0.42229 -0.41902 -0.40923 -0.40811 -0.40172 -0.39812 -0.39400 -0.38139 -0.37704 -0.36889 -0.34967 -0.34862 -0.34422 -0.34312 -0.34129 -0.32542 -0.31692 -0.01548 -0.00322 0.01772 0.02325 0.03377 0.05743 0.06723 0.07020 0.08518 0.10011 0.10957 0.11583 0.11738 0.12485 0.13285 0.13446 0.13954 0.14855 0.15216 0.15640 0.16202 0.16297 0.17471 0.17610 0.18097 0.18594 0.19179 0.20055 0.20620 0.21111 0.21825 0.22335 0.22435 0.23342 0.23837 0.24282 0.25149 0.25379 0.25940 0.26224 0.26288 0.26702 0.27532 0.27876 0.28508 0.29022 0.29400 0.30043 0.30626 0.31598 0.32447 0.33952 0.34330 0.34974 0.35876 0.36550 0.37447 0.38352 0.39703 0.40430 0.42136 0.43797 0.44667 0.45861 0.47835 0.48580 0.49104 0.50028 0.50593 0.51584 0.52128 0.53492 0.54736 0.55459 0.56217 0.56850 0.57171 0.58255 0.59385 0.60569 0.61588 0.61934 0.63034 0.63598 0.67267 0.69168 0.69875 0.77588 0.91222 0.93597 0.94105 0.94849 0.95881 0.96977 0.97852 0.98192 0.99248 0.99965 1.00901 1.01603 1.02308 1.02481 1.03510 1.03739 1.05445 1.05974 1.06490 1.07770 1.07977 1.08167 1.10163 1.12071 1.13090 1.18905 1.21778 1.22741 1.24232 1.25407 1.25928 1.27706 1.27955 1.29939 1.30182 1.30979 1.32740 1.33356 1.33570 1.34555 1.35651 1.37169 1.37876 1.38345 1.39561 1.40950 1.41665 1.42252 1.43147 1.43725 1.44041 1.45794 1.46115 1.47976 1.49270 1.50893 1.52479 1.53645 1.55816 1.56615 1.57749 1.59276 1.61089 1.61983 1.63336 1.65368 1.66819 1.67586 1.70417 1.72474 1.72719 1.75699 1.76936 1.79608 1.81741 1.83654 1.89812 1.95811 1.96357 2.00291 2.00761 2.01839 2.02074 2.03343 2.03811 2.10989 2.16836 2.20662 2.22246 2.24691 2.26307 2.28010 2.29367 2.30356 2.31241 2.33564 2.35999 2.36442 2.41760 2.43416 2.46856 2.48335 2.51248 2.52814 2.55160 2.62598 2.64424 2.65710 2.67830 2.68137 2.69254 2.73398 2.77446 2.80553 2.83592 2.89351 3.06739 3.07627 3.09178 3.10035 3.10495 3.11014 3.11758 3.12787 3.14302 3.15600 3.16216 3.17727 3.18491 3.21900 3.24607 3.27482 3.28660 3.29205 3.29892 3.30155 3.30567 3.34697 3.36406 3.46313 3.63170 3.66944 3.67204 3.68677 3.70639 3.72013 3.74590 3.77297 3.79061 3.79407 3.81060 3.81927 3.83247 3.84090 3.86894 3.87477 3.88516 3.89205 3.89951 3.90190 3.90810 3.92082 3.93578 3.95117 3.97209 4.08093 4.23404 4.25412 4.38827 4.64514 4.68669 4.95153 4.97631 4.97911 4.98263 4.98771 5.00147 5.04090 5.06564 5.33218 5.36069 5.36603 5.37210 5.37734 5.42423 5.46265 5.54465 5.61233 5.62854 5.63820 5.64482 5.65386 5.67158 5.69988 5.83704 6.29559 6.35154 6.37287 6.40940 6.43306 6.45562 6.53921 6.64541 6.72388 14.54654 49.84841 49.85683 49.87251 49.88570 49.89997 49.91941 49.93011 49.96232 66.82465 66.83564 66.84776 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.937252 -0.409592 -0.384336 -0.385934 -0.890181 0.585353 0.529946 0.276199 0.279190 -0.658775 0.395578 -0.713890 0.397239 0.270894 0.380250 -0.657317 0.357121 -0.601584 0.305924 -0.552272 0.314060 0.287583 -0.768285 0.429693 0.296877 -0.590820 0.267203 0.302624 -0.00000 0.8710 0.3288 0.8966 1.2925 -64.4688 -69.1284 -72.9912 -9.2019 -5.2695 4.6547 4.3940 -0.2656 -4.1284 -9.2019 -5.2695 4.6547 69.2205 5.9712 16.6927 -26.1861 0.5908 9.9896 19.3162 -1.0629 -39.1983 -7.8914 -2380.2648 -865.3134 -527.9453 -243.0139 -268.6039 35.0082 4.5363 2.3738 19.0476 -602.8768 -442.3161 -273.7189 93.1532 35.5582 -8.2891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.508809 RMSD=2.503e-09 PG=C01 [X(B1F3H16O8)] 0 -1.0868128003 -0.3469795497 0.0802546404 0 -0.7334809585 -0.2955239309 -1.2681452809 0 -2.4717540115 -0.2626301474 0.2617352679 0 -0.6081942182 -1.549179965 0.6579131538 0 -0.4481116987 0.8192550448 0.769089113 0 0.573000915 1.0048459208 0.549385454 0 -0.6336546303 0.8693080874 1.7580199398 0 1.5996237408 3.7620486988 -2.0667536391 0 -4.3976943987 0.4283089482 2.8231558649 0 -1.096379251 0.8928980134 3.2851785805 0 -2.033961877 0.5902742716 3.2860270657 0 1.9298409955 1.2759261535 0.2626620908 0 1.9987593342 2.0168477197 -0.385875865 0 -0.6212546853 0.3195669507 3.8946623474 0 2.3621785799 0.5136017025 -0.1743270134 0 2.0542906532 2.9423841798 -1.8558182902 0 1.7201228568 2.2502782177 -2.4727281358 0 -3.5708668668 -0.0616233671 2.7896599096 0 -3.3974958695 -0.245549679 1.8506299045 0 1.2733812478 0.661131439 -3.0944715835 0 1.932053349 0.0794070367 -2.6772303609 0 0.4395379898 0.392194441 -2.6831164567 0 2.8859240604 -0.8547123395 -1.2695522869 0 2.3722298296 -1.6823908848 -1.0922148248 0 3.8153987652 -1.1016082109 -1.2995957805 0 1.2982212896 -2.9504815118 -0.7350126546 0 0.8659262459 -3.3860369324 -1.4762645903 0 0.5786436506 -2.5644205966 -0.2030668544 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0868,-.347,.0803;-.7335,-.2955,-1.2681;-2.4718,-.2626,.2617;-.6082,-1.5492,.6579;-.4481,.8193,.7691;.573,1.0048,.5494;-.6337,.8693,1.758;1.5996,3.762,-2.0668;-4.3977,.4283,2.8232;-1.0964,.8929,3.2852;-2.034,.5903,3.286;1.9298,1.2759,.2627;1.9988,2.0168,-.3859;-.6213,.3196,3.8947;2.3622,.5136,-.1743;2.0543,2.9424,-1.8558;1.7201,2.2503,-2.4727;-3.5709,-.0616,2.7897;-3.3975,-.2455,1.8506;1.2734,.6611,-3.0945;1.9321,.0794,-2.6772;.4395,.3922,-2.6831;2.8859,-.8547,-1.2696;2.3722,-1.6824,-1.0922;3.8154,-1.1016,-1.2996;1.2982,-2.9505,-.735;.8659,-3.386,-1.4763;.5786,-2.5644,-.2031; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF138 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 920.3931833280 28 28 28 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) -0.0277167625 0.000000 1.394874 0.000000 1.399326 2.315860 0.000000 1.417057 2.301532 2.298918 0.000000 1.497510 2.339763 2.350109 2.376441 0.000000 2.191460 2.588682 3.310554 2.816034 1.060841 0.000000 2.121227 3.244145 2.626549 2.657060 1.007430 1.713238 0.000000 5.358237 4.748163 6.180293 6.364544 4.571133 3.937043 5.290026 0.000000 4.368812 5.539778 3.278341 4.791560 4.468919 5.496384 3.936622 8.425726 0.000000 3.436412 4.719831 3.516832 3.620027 2.599304 3.206856 1.595896 6.644068 3.365708 0.000000 3.471673 4.818337 3.172609 3.676556 2.983677 3.802280 2.091298 7.205231 2.414066 0.985212 0.000000 3.430349 3.450523 4.662745 3.818255 2.473798 1.413050 2.995487 3.422868 6.878393 4.294220 5.032155 0.000000 3.914807 3.686543 5.059734 4.538971 2.958944 1.982838 3.583677 2.455684 7.330482 4.931510 5.637448 0.987074 0.000000 3.900094 5.200530 4.118429 3.737503 3.169996 3.617559 2.206266 7.233358 3.927015 0.962249 1.561877 4.540280 5.297947 0.000000 3.563840 3.381454 4.915241 3.710904 2.980132 1.991541 3.582668 3.836037 7.395138 4.906492 5.595175 0.979293 1.560953 5.049277 0.000000 4.943159 4.312897 5.936432 5.794982 4.202360 3.425387 4.958076 0.960763 8.357122 6.368435 6.977450 2.698246 1.737939 6.863362 2.970049 0.000000 4.598082 3.735278 5.600342 5.445903 4.154329 3.464125 5.034538 1.569963 8.294194 6.551996 7.071918 2.911306 2.118273 7.053606 2.951428 0.985523 0.000000 3.686845 4.956940 2.763848 3.941395 3.822336 4.829889 3.249328 8.058486 0.961665 2.698099 1.741674 6.199399 6.739793 3.172782 6.657111 7.889672 7.812310 0.000000 2.912692 4.101979 1.838988 3.301852 3.316988 4.361373 2.981661 7.508525 1.549287 2.940940 2.148998 5.763423 6.264182 3.493557 6.152285 7.322749 7.149168 0.972452 0.000000 4.082363 2.877178 5.113071 4.744069 4.232687 3.726442 5.217930 3.283036 8.199611 6.809509 7.187093 3.475523 3.114584 7.249435 3.120014 2.710756 1.763953 7.655855 6.862448 0.000000 4.110849 3.038284 5.305471 4.497592 4.253196 3.621396 5.184423 3.747671 8.392955 6.736727 7.179882 3.174056 3.001405 7.054561 2.576443 2.980989 2.190757 7.758151 7.000801 0.972801 0.000000 3.242275 1.962415 4.192442 4.003643 3.589990 3.292753 4.593808 3.616852 7.329335 6.183065 6.464372 3.417542 3.216828 6.663162 3.163117 3.129747 2.266415 6.800043 5.973642 0.967902 1.524950 0.000000 4.226394 3.662347 5.603581 4.050466 4.251355 3.480820 4.952360 4.858455 8.452662 6.297496 6.859050 2.793098 3.132699 6.352035 1.829238 3.931064 3.528129 7.667877 7.041873 2.868520 1.940105 3.088324 0.000000 3.888828 3.405847 5.226192 3.458847 4.204404 3.626750 4.865218 5.584673 8.100436 6.150198 6.614267 3.283754 3.784542 6.151238 2.380127 4.698161 4.218643 7.281225 6.634349 3.272399 2.410386 3.251180 0.990142 0.000000 5.148313 4.619856 6.532222 4.858018 5.113384 4.285910 5.746965 5.399384 9.316256 7.008835 7.622691 3.413011 3.722879 6.977388 2.446831 4.445757 4.123295 8.506498 7.917235 3.576406 2.615275 3.942336 0.962176 1.569411 0.000000 3.623710 3.385387 4.736113 2.745598 4.418474 4.221402 4.953600 6.849996 7.517995 6.055379 6.309450 4.388259 5.028619 5.984271 3.666912 6.045967 5.499596 6.669096 6.004329 4.314095 3.654337 3.963071 2.683054 1.699748 3.173841 0.000000 3.933422 3.486071 4.890442 3.178331 4.944976 4.844473 5.551333 7.209863 7.793584 6.695616 6.848345 5.088190 5.627026 6.692538 4.375042 6.450208 5.787110 6.995353 6.253611 4.377692 3.819456 3.989152 3.245108 2.306264 3.734865 0.962311 0.000000 2.787662 2.829126 3.849572 1.783419 3.667230 3.647723 4.135943 6.673825 6.548160 5.189086 5.380668 4.097670 4.799809 5.152526 3.557533 5.935825 5.443865 5.695511 5.040289 4.387148 3.865621 3.861550 3.063337 2.187581 3.717362 0.974578 1.542277 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9127,.3943,-.625;-.254,.5301,-1.3772;2.0514,.3182,-1.4348;1.0409,1.4882,.2667;.8079,-.8745,.1634;-.1088,-1.0511,.6673;1.6022,-1.0628,.7538;-2.8367,-3.4243,-.8904;5.1327,-.6896,-.9472;2.9634,-1.2961,1.5536;3.6813,-.9742,.9608;-1.3254,-1.3106,1.3376;-1.869,-1.9512,.8195;3.0652,-.8288,2.3886;-1.8764,-.5037,1.4037;-2.9665,-2.6551,-.3296;-3.0766,-1.8731,-.9191;4.538,-.2202,-.3549;3.7967,.0936,-.9006;-3.0352,-.2003,-1.4772;-3.1969,.2987,-.658;-2.1222,.0264,-1.705;-2.8867,.9957,1.1258;-2.3223,1.8012,1.0116;-3.5744,1.2218,1.7597;-1.1882,3.0298,.706;-1.3293,3.5785,-.0719;-.3313,2.5884,.5623; 0.7440030 0.3543712 0.3096155 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= 612 RedAO= T EigKep= 3.19D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 673 673 673 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515274637285 -936.556606021695 -0.041331384410 -936.556817714304 -0.000211692609 -936.557087872393 -0.000270158088 -936.557107065712 -0.000019193320 -936.557108379603 -0.000001313891 -936.557108469357 -0.000000089754 -936.557108483757 -0.000000014400 -936.557108483926 -0.000000000168 -936.557108484027 -0.000000000102 -936.557108484 10 9.335071936225e+02 -4.062303003080e+03 1.271873234408e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2098.300S Fri May 5 11:00:20 2023 -24.65304 -24.65260 -24.65184 -19.16577 -19.14996 -19.14951 -19.14841 -19.14681 -19.13649 -19.12755 -19.12136 -6.86479 -1.20887 -1.16712 -1.16420 -1.06772 -1.04493 -1.04281 -1.03184 -1.02847 -1.02394 -1.01529 -1.00366 -0.59858 -0.59429 -0.56833 -0.56607 -0.55787 -0.55563 -0.55144 -0.54124 -0.53746 -0.52616 -0.51051 -0.50175 -0.45995 -0.44430 -0.43683 -0.43213 -0.42021 -0.41727 -0.40776 -0.40645 -0.40084 -0.39681 -0.39237 -0.37930 -0.37626 -0.36763 -0.34841 -0.34786 -0.34356 -0.34199 -0.34053 -0.32508 -0.31654 -0.01512 -0.00317 0.01738 0.02308 0.03293 0.05647 0.06660 0.06911 0.08480 0.09782 0.10818 0.11447 0.11651 0.12374 0.13034 0.13348 0.13886 0.14681 0.15073 0.15581 0.15955 0.16094 0.17219 0.17393 0.17890 0.18356 0.18687 0.19852 0.20268 0.20829 0.21374 0.21887 0.21981 0.22827 0.23423 0.23757 0.24456 0.24715 0.25274 0.25516 0.25788 0.26274 0.26988 0.27183 0.27715 0.28380 0.28648 0.29305 0.29799 0.30918 0.31058 0.32877 0.33216 0.33706 0.34638 0.35584 0.36677 0.37771 0.38120 0.38473 0.40031 0.40918 0.42006 0.43486 0.44217 0.44932 0.46092 0.46275 0.46859 0.47925 0.48856 0.49801 0.50175 0.51720 0.52038 0.52174 0.53286 0.53721 0.54267 0.55011 0.55756 0.56080 0.57293 0.58615 0.60108 0.60823 0.60922 0.62153 0.63605 0.65185 0.65370 0.65981 0.66932 0.67890 0.68461 0.69273 0.70123 0.71836 0.72972 0.74186 0.75597 0.76445 0.77586 0.77980 0.79013 0.79250 0.79966 0.80651 0.81125 0.82093 0.82678 0.83453 0.83940 0.84797 0.86228 0.87317 0.87597 0.88037 0.89374 0.91590 0.92335 0.92907 0.93720 0.94070 0.94888 0.95596 0.96991 0.97440 0.98150 0.99096 0.99805 1.01049 1.01757 1.02055 1.02666 1.03491 1.03636 1.04141 1.05325 1.05860 1.06913 1.08157 1.09036 1.09546 1.09772 1.10118 1.11282 1.11762 1.12954 1.13387 1.14331 1.15083 1.16115 1.16602 1.17137 1.17783 1.18937 1.19475 1.20068 1.21222 1.22443 1.23428 1.23646 1.24734 1.26344 1.26941 1.27673 1.28069 1.29060 1.29633 1.31319 1.31521 1.32210 1.33530 1.34579 1.35689 1.35749 1.37233 1.37879 1.38406 1.39122 1.39826 1.40856 1.41851 1.42984 1.44792 1.45453 1.46021 1.46571 1.48067 1.49822 1.50619 1.51827 1.52563 1.52902 1.53400 1.54774 1.55223 1.56069 1.56681 1.58139 1.58881 1.59497 1.61712 1.63109 1.63712 1.64701 1.66218 1.67554 1.68874 1.70498 1.71920 1.73419 1.75618 1.75784 1.78069 1.78580 1.79546 1.81556 1.82246 1.83518 1.84788 1.90254 1.94885 1.95699 1.97532 1.99710 2.00764 2.02298 2.04944 2.10431 2.12908 2.15922 2.16508 2.18132 2.19013 2.19878 2.22349 2.23776 2.27872 2.29258 2.33415 2.35998 2.39596 2.43461 2.52013 2.58859 2.63695 2.65817 2.67624 2.69219 2.71756 2.72880 2.73925 2.76085 2.76413 2.77787 2.78394 2.79367 2.81921 2.83745 2.84975 2.86551 2.87919 2.91743 2.97074 2.97855 3.07065 3.10336 3.11353 3.12547 3.14611 3.16152 3.17079 3.20041 3.22122 3.23787 3.24212 3.25416 3.28770 3.29372 3.30646 3.31195 3.33624 3.34576 3.35538 3.37557 3.38006 3.38668 3.40370 3.41007 3.41946 3.42436 3.42714 3.43413 3.45619 3.46238 3.46866 3.47841 3.48651 3.49140 3.50965 3.51602 3.53181 3.54160 3.55615 3.59351 3.60734 3.66741 3.72125 3.72426 3.73434 3.74691 3.80634 3.81404 3.84712 3.92541 3.96474 3.98701 3.99205 4.00342 4.01731 4.02342 4.06330 4.08361 4.11551 4.12642 4.13519 4.15768 4.17424 4.18359 4.19638 4.23017 4.24312 4.27025 4.29774 4.30088 4.31677 4.32553 4.33405 4.36158 4.39281 4.41560 4.61172 4.61594 4.62136 4.62932 4.63369 4.64677 4.65849 4.67767 4.69367 4.71218 4.71578 4.72260 4.73605 4.74267 4.77278 4.78851 4.80735 4.81292 4.81721 4.83469 4.85385 4.86730 4.87175 4.88177 4.90100 4.91977 4.96370 4.97678 4.98809 5.01440 5.05007 5.06552 5.07095 5.07629 5.08881 5.09029 5.11103 5.12057 5.13361 5.13844 5.14503 5.14925 5.15632 5.17055 5.17925 5.20698 5.21339 5.23375 5.25259 5.25778 5.26736 5.27553 5.27967 5.29574 5.30073 5.30854 5.32685 5.33753 5.36762 5.37738 5.37928 5.39212 5.40361 5.41883 5.42256 5.43247 5.44829 5.45998 5.46617 5.47300 5.48839 5.50555 5.51457 5.52551 5.54067 5.54507 5.56767 5.58037 5.58528 5.59136 5.60467 5.61482 5.61876 5.65454 5.68072 5.70424 5.71385 5.74863 5.75232 5.75352 5.75895 5.77243 5.78224 5.79395 5.80110 5.83686 5.86331 5.88389 5.94931 6.09759 6.41833 6.45812 6.49208 6.54407 6.56371 6.59321 6.64154 6.64592 6.64958 6.65642 6.69436 6.71340 6.73817 6.74337 6.75653 6.82475 6.86482 6.89352 6.91988 6.93183 6.94566 6.95384 6.97519 6.98527 6.99096 6.99298 7.01234 7.02007 7.03695 7.04057 7.05328 7.06484 7.08175 7.09227 7.13353 7.14352 7.20230 7.23863 7.35272 7.37299 7.41786 7.44559 7.47884 7.66439 8.04636 8.07276 14.34235 14.35026 14.35790 14.37148 14.37490 14.37910 14.38281 14.39825 14.40074 14.41048 14.41811 14.42010 14.42437 14.43082 14.43895 14.44430 14.44709 14.45220 14.45645 14.46364 14.47752 14.48351 14.50104 14.60923 14.64865 14.65217 14.65976 14.66401 14.66612 14.68440 14.69697 14.78578 14.93056 15.03314 15.03567 15.04326 15.05952 15.05995 15.06338 15.10319 16.01955 19.32765 19.35653 19.36548 19.36937 19.38147 19.38956 19.40643 19.44657 19.46841 19.48911 19.53169 19.57680 19.58645 19.62455 19.69398 49.98073 49.99761 50.00325 50.01039 50.02211 50.03942 50.07279 50.11794 66.98792 67.06795 67.07971 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.228999 -0.444340 -0.447260 -0.413327 -1.223129 0.744150 0.602010 0.225005 0.237473 -0.669356 0.430614 -0.764588 0.405250 0.227725 0.365544 -0.656711 0.407359 -0.622563 0.369901 -0.611626 0.307057 0.321359 -0.714173 0.473082 0.258155 -0.606327 0.229709 0.340008 -0.00000 0.8095 0.2221 1.0317 1.3300 -63.5965 -68.5202 -72.3639 -8.8774 -4.9717 4.3940 4.5637 -0.3600 -4.2036 -8.8774 -4.9717 4.3940 67.2859 5.2579 16.2461 -25.8037 0.0209 10.7777 18.0460 -0.9313 -36.6720 -7.6157 -2355.8912 -860.4193 -524.6284 -232.7469 -256.9703 33.2218 4.3118 3.5013 18.1018 -597.6787 -442.0870 -271.0282 89.7761 32.8000 -8.7905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-248 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5571085 RMSD=2.467e-09 Dipole=0.0354649,-0.1618753,0.4963332 Quadrupole=3.7749126,-0.6051434,-3.1697692,-6.6902094,-3.8566448,2.5707337 PG=C01 [X(B1F3H16O8)] 0 -1.0868128003 -0.3469795497 0.0802546404 0 -0.7334809585 -0.2955239309 -1.2681452809 0 -2.4717540115 -0.2626301474 0.2617352679 0 -0.6081942182 -1.549179965 0.6579131538 0 -0.4481116987 0.8192550448 0.769089113 0 0.573000915 1.0048459208 0.549385454 0 -0.6336546303 0.8693080874 1.7580199398 0 1.5996237408 3.7620486988 -2.0667536391 0 -4.3976943987 0.4283089482 2.8231558649 0 -1.096379251 0.8928980134 3.2851785805 0 -2.033961877 0.5902742716 3.2860270657 0 1.9298409955 1.2759261535 0.2626620908 0 1.9987593342 2.0168477197 -0.385875865 0 -0.6212546853 0.3195669507 3.8946623474 0 2.3621785799 0.5136017025 -0.1743270134 0 2.0542906532 2.9423841798 -1.8558182902 0 1.7201228568 2.2502782177 -2.4727281358 0 -3.5708668668 -0.0616233671 2.7896599096 0 -3.3974958695 -0.245549679 1.8506299045 0 1.2733812478 0.661131439 -3.0944715835 0 1.932053349 0.0794070367 -2.6772303609 0 0.4395379898 0.392194441 -2.6831164567 0 2.8859240604 -0.8547123395 -1.2695522869 0 2.3722298296 -1.6823908848 -1.0922148248 0 3.8153987652 -1.1016082109 -1.2995957805 0 1.2982212896 -2.9504815118 -0.7350126546 0 0.8659262459 -3.3860369324 -1.4762645903 0 0.5786436506 -2.5644205966 -0.2030668544