Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization 5H2O-BF3/ CONF7 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4224,-1.0186,-2.1153;2.62,1.1786,-.0592;-2.6375,-.9542,-.6105;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1467;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070903/Gau-14275.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070903/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF7/op #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 5H2O-BF3/ CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0182 1.5377 0.9609 0.9868 1.5155 0.9601 0.9674 1.7091 1.7126 1.0232 1.529 0.9876 0.9598 0.9666 0.9596 1.4053 1.3645 1.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.9362 109.0361 103.2364 104.2503 110.0527 99.1316 111.331 115.7377 114.2107 103.892 113.3256 106.2096 101.3506 112.9905 105.33 108.6798 107.5297 106.715 110.6297 109.5591 113.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 174.6071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.632 173.8195 172.2151 181.1998 185.4658 178.0489 192.0624 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 160.0066 -68.5406 -88.8181 42.6347 92.2928 -157.8892 -19.3113 90.5068 -84.1484 159.0615 22.7594 -94.0307 142.1963 -103.8187 10.286 124.2711 61.9818 -178.2282 -56.0859 -69.2818 50.5081 172.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 563.5647131509 19 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= 258 RedAO= T EigKep= 2.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 28 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00208 0.00377 0.00448 0.00692 0.00857 0.01266 0.01719 0.02219 0.02520 0.02963 0.03181 0.03354 0.03887 0.04486 0.04945 0.05338 0.06067 0.06234 0.06857 0.07537 0.08488 0.09056 0.10217 0.10708 0.10903 0.12093 0.14393 0.15224 0.15937 0.16897 0.18455 0.24332 0.25416 0.26042 0.28827 0.35254 0.42195 0.42358 0.43854 0.49999 0.50212 0.51595 0.54030 0.54212 0.55368 0.55541 0.55561 0.56449 1.06182 1.66322 -2.76234383e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90901 2.98890 1.81958 1.86377 2.95383 1.81841 1.83847 3.26544 3.27952 1.91788 2.89661 1.86666 1.81794 1.83891 1.81697 2.68418 2.58703 2.63991 1.85721 1.98299 1.82352 1.84447 2.07809 1.75230 1.94918 1.99803 1.96520 1.84360 2.07985 1.86612 1.79390 2.17602 1.86067 1.88155 1.86959 1.86201 1.94414 1.90467 1.99645 3.02162 2.86257 3.02630 2.97432 3.17214 3.25697 3.11006 3.37178 2.72758 -1.31635 -1.56311 0.67615 1.88521 -2.35788 -0.15286 1.88724 -1.70985 2.40192 0.23381 -1.93760 2.45407 -1.75250 0.21582 2.29244 1.06663 -3.12244 -0.97719 -1.18462 0.90950 3.05474 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00001 0.00005 -0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00000 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00015 -0.00009 -0.00010 -0.00004 0.00008 0.00006 0.00010 0.00007 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00005 -0.00000 -0.00000 -0.00006 0.00000 -0.00000 -0.00009 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00000 0.00004 -0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00015 -0.00002 0.00002 -0.00007 -0.00006 0.00003 0.00000 0.00005 0.00002 0.00001 0.00006 -0.00001 0.00005 0.00003 0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 0.00005 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00007 0.00005 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 0.00003 0.00005 0.00004 -0.00003 -0.00004 0.00005 -0.00006 -0.00000 0.00006 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00013 -0.00003 0.00001 -0.00009 -0.00003 0.00006 0.00003 0.00007 0.00004 -0.00001 0.00009 -0.00002 0.00008 -0.00012 -0.00008 -0.00007 -0.00003 0.00011 0.00009 0.00014 0.00012 -0.00009 -0.00008 -0.00011 -0.00009 -0.00008 -0.00011 1.90900 2.98890 1.81958 1.86376 2.95382 1.81841 1.83847 3.26536 3.27957 1.91787 2.89659 1.86667 1.81794 1.83890 1.81697 2.68414 2.58705 2.63995 1.85721 1.98300 1.82354 1.84449 2.07812 1.75235 1.94922 1.99800 1.96516 1.84364 2.07979 1.86611 1.79396 2.17604 1.86069 1.88156 1.86959 1.86201 1.94415 1.90468 1.99642 3.02158 2.86256 3.02628 2.97419 3.17212 3.25698 3.10997 3.37175 2.72764 -1.31632 -1.56304 0.67619 1.88520 -2.35779 -0.15288 1.88732 -1.70997 2.40184 0.23374 -1.93763 2.45417 -1.75241 0.21596 2.29256 1.06653 -3.12252 -0.97730 -1.18472 0.90942 3.05463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000373 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.253108e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0102 1.5817 0.9629 0.9863 1.5631 0.9623 0.9729 1.728 1.7354 1.0149 1.5328 0.9878 0.962 0.9731 0.9615 1.4204 1.369 1.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.4102 113.6171 104.4802 105.6805 119.0656 100.3993 111.6797 114.4787 112.5975 105.6303 119.1667 106.9205 102.7828 124.6768 106.6086 107.8046 107.1195 106.6853 111.3913 109.1294 114.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 4 14 13 7 4 14 -1 -1 -1 -1 -2 -2 -2 173.1258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0133 173.394 170.4158 181.7505 186.6106 178.1933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 156.2786 -75.4212 -89.5594 38.7408 108.0145 -135.0964 -8.7582 108.1309 -97.9674 137.6197 13.3964 -111.0165 140.6077 -100.4109 12.3656 131.3469 61.1132 -178.9025 -55.9888 -67.874 52.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181820318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4225,-1.0186,-2.1153;2.62,1.1786,-.0591;-2.6375,-.9542,-.6104;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1468;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; 0.000000 3.077889 0.000000 3.717848 0.960862 0.000000 3.206619 6.006257 6.639486 0.000000 3.582120 6.069085 6.726867 0.960146 0.000000 3.391381 0.986834 1.554924 5.966529 5.872158 0.000000 2.980607 5.698039 6.219205 0.967423 1.521540 5.700415 0.000000 1.018168 2.534872 2.987568 3.795705 4.092918 2.888493 3.347006 0.000000 1.685712 1.515522 2.042055 4.662165 4.853329 1.988851 4.288135 1.023238 0.000000 1.537680 4.298571 5.065535 2.678004 3.147552 4.529060 2.911905 2.553010 3.111058 0.000000 2.017179 4.921040 5.655761 1.709056 2.228914 5.029599 2.093220 2.918151 3.643108 0.987593 0.000000 2.110536 4.847431 5.559003 3.121629 3.770162 5.221621 3.349347 3.075440 3.652054 0.959778 1.557469 0.000000 4.141865 2.679636 3.115930 5.886668 5.522518 1.712631 5.691451 3.745974 3.173310 5.073682 5.309304 5.935734 0.000000 3.725942 2.944762 3.366399 5.147143 4.762508 2.125789 4.887154 3.303909 2.973634 4.690866 4.779859 5.579872 0.966577 0.000000 4.328093 3.192088 3.799325 5.837531 5.399148 2.266640 5.799905 4.150164 3.631596 4.989357 5.212376 5.879130 0.959580 1.531499 0.000000 2.174050 3.388620 3.655673 3.535629 3.643801 3.399806 2.857781 1.528979 2.160552 3.440432 3.373249 4.078062 3.663745 2.911507 4.180483 0.000000 2.707153 3.642322 4.080118 3.410971 3.146242 3.279689 2.980578 2.385182 2.741893 3.627691 3.422280 4.470726 2.896144 1.997341 3.240902 1.405326 0.000000 3.254821 3.392903 3.292421 4.846646 4.925684 3.428069 4.089387 2.335863 2.566505 4.678849 4.709793 5.250871 3.779685 3.125086 4.533176 1.364455 2.277686 0.000000 2.621523 4.651238 4.918895 2.839999 3.162153 4.747304 1.945196 2.343651 3.259288 3.496058 3.149352 3.955531 4.966511 4.150470 5.387444 1.390086 2.283698 2.304043 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5811,1.0308,-.853;-2.4943,1.0982,-.9567;-3.0481,.4868,-1.4494;3.1587,.2763,.8988;2.8352,.1796,1.7976;-2.7012,.9438,-.0042;2.7985,-.4908,.4322;-.0921,.2957,-1.0606;-1.0484,.6595,-1.0733;1.6694,2.042,-.4561;2.2951,1.5128,.095;2.178,2.3657,-1.203;-2.677,.4802,1.6443;-1.9162,-.1158,1.6632;-2.4483,1.2023,2.2334;.0751,-1.0009,-.2676;-.0978,-.7186,1.0981;-.8786,-1.8744,-.7025;1.3745,-1.4414,-.491; 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0.000000 3.111922 0.000000 3.797716 0.962878 0.000000 3.251244 6.049020 6.748771 0.000000 3.829892 6.347555 7.075048 0.962262 0.000000 3.443218 0.986264 1.560906 6.011834 6.162061 0.000000 2.998725 5.671308 6.272814 0.972876 1.542230 5.651754 0.000000 1.010203 2.573617 3.091137 3.824632 4.347164 2.940603 3.339167 0.000000 1.675714 1.563101 2.139242 4.678015 5.104338 2.046206 4.249424 1.014896 0.000000 1.581659 4.372448 5.175031 2.691355 3.290740 4.612911 2.934478 2.587158 3.148596 0.000000 2.078287 4.994979 5.779621 1.727995 2.351066 5.112450 2.130578 2.968168 3.686426 0.987796 0.000000 2.215899 4.967902 5.723518 3.173979 3.885968 5.337991 3.481309 3.189215 3.752905 0.962014 1.566639 0.000000 4.161856 2.693179 3.156762 5.856567 5.736980 1.735448 5.528077 3.758206 3.197232 5.115405 5.339336 5.998291 0.000000 3.666315 2.965969 3.481802 5.015116 4.876211 2.169340 4.641696 3.278728 2.967558 4.607920 4.689373 5.529428 0.973112 0.000000 4.650656 3.368290 3.926989 6.075704 5.843149 2.415572 5.881629 4.420716 3.894592 5.357091 5.552733 6.250976 0.961500 1.551227 0.000000 2.157146 3.391255 3.764436 3.514161 3.850319 3.396931 2.774002 1.532822 2.138947 3.431882 3.379501 4.164979 3.580157 2.824084 4.289661 0.000000 2.676680 3.595350 4.142354 3.387953 3.373392 3.230404 2.864305 2.387170 2.703397 3.572964 3.393007 4.477353 2.768559 1.842567 3.275019 1.420409 0.000000 3.241229 3.389254 3.407461 4.819853 5.119694 3.405881 4.001173 2.336475 2.548183 4.686031 4.725224 5.362403 3.669546 3.080917 4.543967 1.368999 2.304388 0.000000 2.606507 4.675016 5.049094 2.767720 3.258982 4.757571 1.851601 2.351748 3.250742 3.464717 3.121192 4.041765 4.876355 4.035622 5.498671 1.396982 2.295568 2.324887 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5855,1.0874,-.8299;-2.5244,1.1962,-.85;-3.1503,.7198,-1.4054;3.1668,.1153,.8913;3.0915,-.0398,1.838;-2.732,.9463,.0813;2.686,-.6158,.4661;-.0935,.3861,-1.0899;-1.0405,.7492,-1.0532;1.7303,2.0476,-.3112;2.3522,1.471,.1953;2.2585,2.5355,-.9503;-2.6349,.2693,1.6763;-1.7791,-.1938,1.6619;-2.6569,.781,2.49;.0552,-.9474,-.3488;-.1195,-.6953,1.0381;-.9141,-1.786,-.8298;1.3619,-1.3875,-.5731; 1.3654588 0.7458337 0.6720920 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -1.88744695e-02 1.39493193e+00 3.60688299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002219972 -0.002206469 0.001975982 -0.000176081 0.001093749 -0.000214714 0.002227051 0.000443543 0.002432094 -0.000704535 0.003086167 -0.000662428 0.000685027 -0.002440918 -0.003062627 0.001542598 -0.000329885 -0.000252659 0.001682689 -0.002771882 0.004407921 -0.000091073 0.003004596 -0.000487708 -0.002824778 -0.002136045 -0.000009652 0.001368595 0.000449010 -0.000311639 -0.001816422 -0.000792939 -0.001018331 -0.002220184 0.002739212 0.000226575 0.001856791 0.002024731 0.001969950 -0.004618170 -0.003765141 0.000462076 0.000547003 0.000228590 -0.003674537 -0.001367517 0.001571311 0.002347140 0.003422795 0.000577635 -0.009198132 0.005648460 -0.000246246 0.005972738 -0.007382223 -0.000529019 -0.000902047 0.009198132 0.002704701 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070766214878 -707.070766335689 -0.000000120812 -707.070766335749 -0.000000000060 -707.070766337229 -0.000000001480 -707.070766337289 -0.000000000060 -707.070766337 5 7.049474783818e+02 -2.804641959323e+03 8.296150270010e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT13496.800S Fri Apr 21 22:43:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.512432 -0.662617 0.275701 -0.551112 0.260774 0.403236 0.292301 -0.846124 0.541886 -0.688764 0.415473 0.284185 -0.557879 0.295132 0.267085 0.815192 -0.390196 -0.301520 -0.365184 -0.00000 -24.65471 -24.65446 -24.64205 -19.18044 -19.15485 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59774 -0.57253 -0.57165 -0.56183 -0.55901 -0.53353 -0.51207 -0.50239 -0.45776 -0.44609 -0.43213 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35640 -0.35001 -0.34469 -0.34388 -0.01825 0.00332 0.01911 0.03448 0.05250 0.06853 0.08483 0.09059 0.11200 0.11600 0.12479 0.12997 0.13917 0.15378 0.15741 0.15974 0.16615 0.17423 0.18415 0.18732 0.19660 0.20106 0.20742 0.22779 0.23165 0.23749 0.24028 0.25133 0.26059 0.27113 0.27536 0.27600 0.28859 0.29393 0.29494 0.31083 0.32217 0.32683 0.34063 0.35030 0.35775 0.36690 0.37964 0.38729 0.39248 0.42050 0.44841 0.46196 0.47173 0.48795 0.49236 0.49872 0.51496 0.52943 0.53531 0.53787 0.55066 0.56059 0.57988 0.61190 0.62714 0.64646 0.66801 0.74474 0.90716 0.91704 0.92959 0.93602 0.94493 0.96407 0.98310 0.99290 1.00225 1.01102 1.02512 1.05414 1.05764 1.06383 1.07117 1.09452 1.15730 1.22048 1.22061 1.23646 1.24600 1.26225 1.29603 1.30527 1.32162 1.33313 1.33733 1.35175 1.36049 1.36932 1.38480 1.38888 1.40280 1.40725 1.43428 1.44270 1.44448 1.46720 1.47986 1.50946 1.52586 1.55437 1.56155 1.57416 1.59759 1.62282 1.63958 1.70989 1.72416 1.74024 1.74311 1.78366 1.86134 1.93086 1.96365 1.98361 2.00057 2.00233 2.02182 2.03617 2.07837 2.18289 2.22731 2.24491 2.26711 2.28699 2.30272 2.32817 2.36206 2.42053 2.47787 2.51492 2.52669 2.59150 2.65407 2.65781 2.68431 2.68860 2.80355 2.81740 3.07307 3.07691 3.09898 3.10336 3.10845 3.17107 3.17738 3.20026 3.22219 3.24998 3.27680 3.28917 3.29435 3.29903 3.42717 3.61195 3.65470 3.69244 3.70478 3.76254 3.77462 3.79762 3.80708 3.80826 3.82430 3.83961 3.85713 3.86805 3.87386 3.88247 3.89676 3.91031 3.95603 3.98289 4.07751 4.25015 4.26866 4.38425 4.63211 4.65728 4.95114 4.96241 4.97419 4.98369 5.05014 5.32157 5.35093 5.35740 5.36528 5.47837 5.60388 5.61232 5.62996 5.63677 5.74452 6.30556 6.32701 6.35566 6.37930 6.43574 6.44779 6.50549 6.61889 6.65237 14.53253 49.83990 49.85106 49.86945 49.89111 49.93894 66.82210 66.83643 66.84731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.502522 -0.655909 0.274833 -0.575394 0.266097 0.397855 0.293769 -0.803148 0.529984 -0.682933 0.410675 0.285796 -0.591942 0.293901 0.278406 0.791704 -0.374665 -0.292948 -0.348602 -0.00000 -2.07478908e-02 1.32388657e+00 6.11446995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0527 3.3650 1.5541 3.7069 -48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669 2.0295 -8.1797 6.1501 1.0313 1.3432 -2.8669 -22.5808 3.7914 25.3092 18.3517 14.0149 -2.5512 -3.9545 11.5270 0.0790 -17.3275 -1228.8027 -499.2235 -277.9313 3.7085 51.1487 37.9273 -24.9968 -4.1383 15.6791 -265.8445 -167.6995 -129.9595 -3.0976 -35.9482 -14.2170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0707663 7.676E-9 4.083E-6 1.3272849,-2.9891596,1.6618747,-0.6963476,0.5557401,5.3562231 C01 [X(B1F3H10O5)] 0.0860902 0.9807993 -1.0759158 0.000001278 0.000000530 0.000001750 0.000001782 -0.000007255 -0.000000931 0.000000889 0.000001966 -0.000000985 0.000007449 0.000002732 0.000006671 -0.000001269 0.000000129 0.000000227 -0.000000110 0.000006207 0.000002352 -0.000001846 -0.000000025 -0.000001616 0.000001622 -0.000001306 -0.000001594 -0.000002305 0.000001797 -0.000001306 0.000002169 -0.000004995 -0.000003976 -0.000004897 -0.000000374 -0.000003237 0.000001749 0.000000459 0.000000372 -0.000008924 -0.000006920 -0.000001319 0.000006662 -0.000000481 -0.000001498 0.000000756 -0.000001181 0.000003309 0.000001559 0.000004901 -0.000015527 -0.000002886 0.000003596 0.000008904 0.000001493 -0.000000621 0.000004797 -0.000005171 0.000000838 0.000003608 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization 5H2O-BF3/ CONF7 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; Optimization 5H2O-BF3/ CONF7 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0102 1.5817 0.9629 0.9863 1.5631 0.9623 0.9729 1.728 1.7354 1.0149 1.5328 0.9878 0.962 0.9731 0.9615 1.4204 1.369 1.397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.4102 113.6171 104.4802 105.6805 119.0656 100.3993 111.6797 114.4787 112.5975 105.6303 119.1667 106.9205 102.7828 124.6768 106.6086 107.8046 107.1195 106.6853 111.3913 109.1294 114.3882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 173.1258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0133 173.394 170.4158 181.7505 186.6106 178.1933 193.1886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 156.2786 -75.4212 -89.5594 38.7408 108.0145 -135.0964 -8.7582 108.1309 -97.9674 137.6197 13.3964 -111.0165 140.6077 -100.4109 12.3656 131.3469 61.1132 -178.9025 -55.9888 -67.874 52.1103 175.0239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00108 0.00236 0.00353 0.00493 0.00628 0.00817 0.00932 0.01251 0.01401 0.01534 0.01717 0.01962 0.02327 0.02397 0.02684 0.02855 0.03013 0.03359 0.03524 0.03706 0.04166 0.05050 0.05450 0.06456 0.06909 0.08020 0.08236 0.09877 0.10002 0.12097 0.13094 0.13247 0.19148 0.20103 0.27843 0.31782 0.34372 0.37122 0.38583 0.41354 0.45385 0.45995 0.48821 0.49058 0.53733 0.53995 0.54028 0.54248 1.00400 1.09277 Angle between quadratic step and forces= 76.69 degrees. 1 2 0.00029134 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.90901 2.98890 1.81958 1.86377 2.95383 1.81841 1.83847 3.26544 3.27952 1.91788 2.89661 1.86666 1.81794 1.83891 1.81697 2.68418 2.58703 2.63991 1.85721 1.98299 1.82352 1.84447 2.07809 1.75230 1.94918 1.99803 1.96520 1.84360 2.07985 1.86612 1.79390 2.17602 1.86067 1.88155 1.86959 1.86201 1.94414 1.90467 1.99645 3.02162 2.86257 3.02630 2.97432 3.17214 3.25697 3.11006 3.37178 2.72758 -1.31635 -1.56311 0.67615 1.88521 -2.35788 -0.15286 1.88724 -1.70985 2.40192 0.23381 -1.93760 2.45407 -1.75250 0.21582 2.29244 1.06663 -3.12244 -0.97719 -1.18462 0.90950 3.05474 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00025 0.00017 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00001 0.00006 -0.00003 0.00003 0.00006 0.00017 0.00003 -0.00005 -0.00001 0.00004 -0.00018 0.00001 0.00020 -0.00005 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00008 -0.00010 -0.00004 -0.00012 -0.00002 -0.00002 -0.00008 -0.00001 0.00027 0.00021 0.00028 0.00021 -0.00009 0.00007 -0.00013 0.00004 -0.00044 -0.00026 -0.00029 -0.00010 0.00036 0.00028 0.00039 0.00031 -0.00032 -0.00030 -0.00035 -0.00030 -0.00028 -0.00033 0.00001 -0.00003 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00025 0.00017 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00001 0.00006 -0.00003 0.00003 0.00006 0.00017 0.00003 -0.00005 -0.00001 0.00004 -0.00018 0.00001 0.00020 -0.00005 0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00008 -0.00010 -0.00004 -0.00012 -0.00002 -0.00002 -0.00008 -0.00001 0.00027 0.00021 0.00028 0.00021 -0.00009 0.00007 -0.00013 0.00004 -0.00044 -0.00026 -0.00029 -0.00010 0.00036 0.00028 0.00039 0.00031 -0.00032 -0.00030 -0.00035 -0.00030 -0.00028 -0.00033 1.90901 2.98887 1.81958 1.86375 2.95386 1.81841 1.83846 3.26518 3.27969 1.91786 2.89659 1.86668 1.81794 1.83889 1.81697 2.68413 2.58706 2.63994 1.85722 1.98305 1.82350 1.84451 2.07814 1.75247 1.94921 1.99798 1.96518 1.84364 2.07967 1.86612 1.79410 2.17597 1.86069 1.88155 1.86958 1.86201 1.94416 1.90469 1.99641 3.02154 2.86247 3.02625 2.97420 3.17212 3.25695 3.10998 3.37177 2.72785 -1.31614 -1.56283 0.67637 1.88512 -2.35780 -0.15299 1.88728 -1.71030 2.40166 0.23353 -1.93771 2.45443 -1.75222 0.21621 2.29275 1.06630 -3.12274 -0.97754 -1.18493 0.90921 3.05441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000769 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.155980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0102 1.5817 0.9629 0.9863 1.5631 0.9623 0.9729 1.728 1.7354 1.0149 1.5328 0.9878 0.962 0.9731 0.9615 1.4204 1.369 1.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.4102 113.6171 104.4802 105.6805 119.0656 100.3993 111.6797 114.4787 112.5975 105.6303 119.1667 106.9205 102.7828 124.6768 106.6086 107.8046 107.1195 106.6853 111.3913 109.1294 114.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 4 14 13 7 4 14 -1 -1 -1 -1 -2 -2 -2 173.1258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0133 173.394 170.4158 181.7505 186.6106 178.1933 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 156.2786 -75.4212 -89.5594 38.7408 108.0145 -135.0964 -8.7582 108.1309 -97.9674 137.6197 13.3964 -111.0165 140.6077 -100.4109 12.3656 131.3469 61.1132 -178.9025 -55.9888 -67.874 52.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0266849128 19 19 19 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) -0.0179973095 0.000000 3.111922 0.000000 3.797716 0.962878 0.000000 3.251244 6.049020 6.748771 0.000000 3.829892 6.347555 7.075048 0.962262 0.000000 3.443218 0.986264 1.560906 6.011834 6.162061 0.000000 2.998725 5.671308 6.272814 0.972876 1.542230 5.651754 0.000000 1.010203 2.573617 3.091137 3.824632 4.347164 2.940603 3.339167 0.000000 1.675714 1.563101 2.139242 4.678015 5.104338 2.046206 4.249424 1.014896 0.000000 1.581659 4.372448 5.175031 2.691355 3.290740 4.612911 2.934478 2.587158 3.148596 0.000000 2.078287 4.994979 5.779621 1.727995 2.351066 5.112450 2.130578 2.968168 3.686426 0.987796 0.000000 2.215899 4.967902 5.723518 3.173979 3.885968 5.337991 3.481309 3.189215 3.752905 0.962014 1.566639 0.000000 4.161856 2.693179 3.156762 5.856567 5.736980 1.735448 5.528077 3.758206 3.197232 5.115405 5.339336 5.998291 0.000000 3.666315 2.965969 3.481802 5.015116 4.876211 2.169340 4.641696 3.278728 2.967558 4.607920 4.689373 5.529428 0.973112 0.000000 4.650656 3.368290 3.926989 6.075704 5.843149 2.415572 5.881629 4.420716 3.894592 5.357091 5.552733 6.250976 0.961500 1.551227 0.000000 2.157146 3.391255 3.764436 3.514161 3.850319 3.396931 2.774002 1.532822 2.138947 3.431882 3.379501 4.164979 3.580157 2.824084 4.289661 0.000000 2.676680 3.595350 4.142354 3.387953 3.373392 3.230404 2.864305 2.387170 2.703397 3.572964 3.393007 4.477353 2.768559 1.842567 3.275019 1.420409 0.000000 3.241229 3.389254 3.407461 4.819853 5.119694 3.405881 4.001173 2.336475 2.548183 4.686031 4.725224 5.362403 3.669546 3.080917 4.543967 1.368999 2.304388 0.000000 2.606507 4.675016 5.049094 2.767720 3.258982 4.757571 1.851601 2.351748 3.250742 3.464717 3.121192 4.041765 4.876355 4.035622 5.498671 1.396982 2.295568 2.324887 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5855,1.0874,-.8299;-2.5244,1.1962,-.85;-3.1503,.7198,-1.4054;3.1668,.1153,.8913;3.0915,-.0398,1.838;-2.732,.9463,.0813;2.686,-.6158,.4661;-.0935,.3861,-1.0899;-1.0405,.7492,-1.0532;1.7303,2.0476,-.3112;2.3522,1.471,.1953;2.2585,2.5355,-.9503;-2.6349,.2693,1.6763;-1.7791,-.1938,1.6619;-2.6569,.781,2.49;.0552,-.9474,-.3488;-.1195,-.6953,1.0381;-.9141,-1.786,-.8298;1.3619,-1.3875,-.5731; 1.3654588 0.7458337 0.6720920 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= 258 RedAO= T EigKep= 2.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070766337281 -707.070766337 1 7.049474909866e+02 -2.804641954984e+03 8.296150100571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.66D+01 9.56D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.03D+00 1.85D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D-02 2.02D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.09D-04 1.50D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-07 3.70D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.43D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.11D-13 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.714 0.069 54.248 1.639 -0.994 55.011 69.488 0.707 64.050 1.753 0.197 67.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4131.399S Fri Apr 21 22:52:18 2023 -24.65471 -24.65446 -24.64205 -19.18044 -19.15485 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16839 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59774 -0.57253 -0.57165 -0.56183 -0.55901 -0.53353 -0.51207 -0.50239 -0.45776 -0.44609 -0.43213 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35640 -0.35001 -0.34469 -0.34388 -0.01825 0.00332 0.01911 0.03448 0.05250 0.06853 0.08483 0.09059 0.11200 0.11600 0.12479 0.12997 0.13917 0.15378 0.15741 0.15974 0.16615 0.17423 0.18415 0.18732 0.19660 0.20106 0.20742 0.22779 0.23165 0.23749 0.24028 0.25133 0.26059 0.27113 0.27536 0.27600 0.28859 0.29393 0.29494 0.31083 0.32217 0.32683 0.34063 0.35030 0.35775 0.36690 0.37964 0.38729 0.39248 0.42050 0.44841 0.46196 0.47173 0.48795 0.49236 0.49872 0.51496 0.52943 0.53531 0.53787 0.55066 0.56059 0.57988 0.61190 0.62714 0.64646 0.66801 0.74474 0.90716 0.91704 0.92959 0.93602 0.94493 0.96407 0.98310 0.99290 1.00225 1.01102 1.02512 1.05414 1.05764 1.06384 1.07117 1.09452 1.15730 1.22048 1.22061 1.23646 1.24600 1.26225 1.29603 1.30527 1.32162 1.33313 1.33733 1.35175 1.36049 1.36932 1.38480 1.38888 1.40280 1.40725 1.43428 1.44270 1.44448 1.46720 1.47986 1.50946 1.52586 1.55437 1.56155 1.57416 1.59759 1.62282 1.63958 1.70989 1.72416 1.74024 1.74311 1.78366 1.86134 1.93086 1.96365 1.98360 2.00057 2.00233 2.02182 2.03617 2.07837 2.18289 2.22731 2.24491 2.26711 2.28699 2.30272 2.32817 2.36206 2.42053 2.47787 2.51492 2.52669 2.59150 2.65407 2.65781 2.68431 2.68860 2.80355 2.81740 3.07307 3.07691 3.09898 3.10336 3.10845 3.17107 3.17738 3.20026 3.22219 3.24998 3.27680 3.28917 3.29435 3.29903 3.42717 3.61195 3.65470 3.69244 3.70478 3.76254 3.77462 3.79762 3.80708 3.80826 3.82430 3.83961 3.85713 3.86805 3.87386 3.88247 3.89676 3.91031 3.95602 3.98289 4.07751 4.25014 4.26866 4.38425 4.63211 4.65728 4.95114 4.96241 4.97418 4.98369 5.05014 5.32157 5.35093 5.35740 5.36528 5.47837 5.60388 5.61232 5.62996 5.63677 5.74452 6.30556 6.32701 6.35566 6.37930 6.43574 6.44779 6.50549 6.61889 6.65237 14.53253 49.83990 49.85106 49.86945 49.89111 49.93894 66.82210 66.83643 66.84731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.502522 -0.655910 0.274833 -0.575393 0.266096 0.397855 0.293768 -0.803148 0.529984 -0.682934 0.410675 0.285796 -0.591942 0.293901 0.278406 0.791705 -0.374665 -0.292948 -0.348602 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.016778 -0.015529 0.229358 0.013537 -0.019635 0.791705 -0.374665 -0.292948 -0.348602 0.00000 -2.07465197e-02 1.32388637e+00 6.11445848e-01 6.27136633e+01 6.92308388e-02 5.42484249e+01 1.63852213e+00 -9.94428879e-01 5.50114812e+01 -5.9241 -2.7075 -0.0003 0.0008 0.0011 3.7985 28.3126 32.1920 46.9998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3093 32.1909 46.9966 70.1234 89.9752 101.0558 162.2671 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0707663 7.395E-9 4.074E-6 0.138929 0.154769 -706.9159973 -706.9150532 -706.9753952 1.3272983,-2.989171,1.6618728,-0.6963518,0.5557414,5.3562208 C01 [X(B1F3H10O5)] 0.0860886 0.9807994 -1.0759149 0.8300911 -0.3186458 0.3896012 -0.3446046 0.4140731 -0.2029989 0.4608173 -0.2254984 0.5898767 -0.9250251 -0.1859574 0.1120673 -0.205366 -0.718154 -0.1948872 0.1179882 -0.170724 -0.6824564 0.2675987 0.042639 -0.0280952 0.0734817 0.3234372 0.0485764 0.0000294 0.0168925 0.2839893 -0.6824817 -0.1889345 -0.1415112 -0.1883075 -0.7220232 0.0000455 -0.1543676 -0.005525 -0.6305576 0.3240611 0.0653707 0.0628498 0.0553642 0.2403955 -0.0447345 0.0355302 -0.0052555 0.2934368 0.3043104 -0.036164 -0.1201284 -0.0444675 0.5116177 0.282682 -0.1540957 0.2871238 0.6269993 0.4574404 0.0467567 0.1382096 0.0296725 0.2689751 -0.0352978 0.203363 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-0.5769327 0.1775183 -0.2322986 0.1765211 -0.7355226 -1.0990938 -0.1995756 -0.0538091 -0.2237502 -0.5549667 0.0380539 -0.0307349 0.0542457 -0.5517357 61.766716|1.2406582|55.3124532|2.7080648|1.3746911|54.8944001 0.000001335 0.000000493 0.000001805 0.000001729 -0.000007077 -0.000000939 0.000000938 0.000001927 -0.000000871 0.000007626 0.000002641 0.000006733 -0.000001325 0.000000166 0.000000355 -0.000000074 0.000006079 0.000002213 -0.000001970 0.000000031 -0.000001825 0.000001652 -0.000001313 -0.000001653 -0.000002399 0.000001731 -0.000001302 0.000002201 -0.000004971 -0.000003992 -0.000004925 -0.000000438 -0.000003252 0.000001725 0.000000497 0.000000390 -0.000008926 -0.000006928 -0.000001241 0.000006658 -0.000000466 -0.000001501 0.000000762 -0.000001164 0.000003260 0.000001474 0.000004992 -0.000015428 -0.000002860 0.000003573 0.000008823 0.000001522 -0.000000621 0.000004810 -0.000005141 0.000000847 0.000003615 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF7 #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 5H2O-BF3/ CONF7 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0266849128 19 19 19 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) -0.0179973095 0.000000 3.111922 0.000000 3.797716 0.962878 0.000000 3.251244 6.049020 6.748771 0.000000 3.829892 6.347555 7.075048 0.962262 0.000000 3.443218 0.986264 1.560906 6.011834 6.162061 0.000000 2.998725 5.671308 6.272814 0.972876 1.542230 5.651754 0.000000 1.010203 2.573617 3.091137 3.824632 4.347164 2.940603 3.339167 0.000000 1.675714 1.563101 2.139242 4.678015 5.104338 2.046206 4.249424 1.014896 0.000000 1.581659 4.372448 5.175031 2.691355 3.290740 4.612911 2.934478 2.587158 3.148596 0.000000 2.078287 4.994979 5.779621 1.727995 2.351066 5.112450 2.130578 2.968168 3.686426 0.987796 0.000000 2.215899 4.967902 5.723518 3.173979 3.885968 5.337991 3.481309 3.189215 3.752905 0.962014 1.566639 0.000000 4.161856 2.693179 3.156762 5.856567 5.736980 1.735448 5.528077 3.758206 3.197232 5.115405 5.339336 5.998291 0.000000 3.666315 2.965969 3.481802 5.015116 4.876211 2.169340 4.641696 3.278728 2.967558 4.607920 4.689373 5.529428 0.973112 0.000000 4.650656 3.368290 3.926989 6.075704 5.843149 2.415572 5.881629 4.420716 3.894592 5.357091 5.552733 6.250976 0.961500 1.551227 0.000000 2.157146 3.391255 3.764436 3.514161 3.850319 3.396931 2.774002 1.532822 2.138947 3.431882 3.379501 4.164979 3.580157 2.824084 4.289661 0.000000 2.676680 3.595350 4.142354 3.387953 3.373392 3.230404 2.864305 2.387170 2.703397 3.572964 3.393007 4.477353 2.768559 1.842567 3.275019 1.420409 0.000000 3.241229 3.389254 3.407461 4.819853 5.119694 3.405881 4.001173 2.336475 2.548183 4.686031 4.725224 5.362403 3.669546 3.080917 4.543967 1.368999 2.304388 0.000000 2.606507 4.675016 5.049094 2.767720 3.258982 4.757571 1.851601 2.351748 3.250742 3.464717 3.121192 4.041765 4.876355 4.035622 5.498671 1.396982 2.295568 2.324887 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5855,1.0874,-.8299;-2.5244,1.1962,-.85;-3.1503,.7198,-1.4054;3.1668,.1153,.8913;3.0915,-.0398,1.838;-2.732,.9463,.0813;2.686,-.6158,.4661;-.0935,.3861,-1.0899;-1.0405,.7492,-1.0532;1.7303,2.0476,-.3112;2.3522,1.471,.1953;2.2585,2.5355,-.9503;-2.6349,.2693,1.6763;-1.7791,-.1938,1.6619;-2.6569,.781,2.49;.0552,-.9474,-.3488;-.1195,-.6953,1.0381;-.9141,-1.786,-.8298;1.3619,-1.3875,-.5731; 1.3654588 0.7458337 0.6720920 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= 258 RedAO= T EigKep= 2.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070766337302 -707.070766337285 0.000000000017 -707.070766337 2 7.049474828375e+02 -2.804641942207e+03 8.296150054288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT93.800S Fri Apr 21 22:52:30 2023 -24.65471 -24.65446 -24.64205 -19.18044 -19.15485 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59774 -0.57253 -0.57165 -0.56183 -0.55901 -0.53353 -0.51207 -0.50239 -0.45776 -0.44609 -0.43213 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35640 -0.35001 -0.34469 -0.34388 -0.01825 0.00332 0.01911 0.03448 0.05250 0.06853 0.08483 0.09059 0.11200 0.11600 0.12479 0.12997 0.13917 0.15378 0.15741 0.15974 0.16615 0.17423 0.18415 0.18732 0.19660 0.20106 0.20742 0.22779 0.23165 0.23749 0.24028 0.25133 0.26059 0.27113 0.27536 0.27600 0.28859 0.29393 0.29494 0.31083 0.32217 0.32683 0.34063 0.35030 0.35775 0.36690 0.37964 0.38729 0.39248 0.42050 0.44841 0.46196 0.47173 0.48795 0.49236 0.49872 0.51496 0.52943 0.53531 0.53787 0.55066 0.56059 0.57988 0.61190 0.62714 0.64646 0.66801 0.74474 0.90716 0.91704 0.92959 0.93602 0.94493 0.96407 0.98310 0.99290 1.00225 1.01102 1.02512 1.05414 1.05764 1.06383 1.07117 1.09452 1.15730 1.22048 1.22061 1.23646 1.24600 1.26225 1.29603 1.30527 1.32162 1.33313 1.33733 1.35175 1.36049 1.36932 1.38480 1.38888 1.40280 1.40725 1.43428 1.44270 1.44448 1.46720 1.47986 1.50946 1.52586 1.55437 1.56155 1.57416 1.59759 1.62282 1.63958 1.70989 1.72416 1.74024 1.74311 1.78366 1.86134 1.93086 1.96365 1.98361 2.00057 2.00233 2.02182 2.03617 2.07837 2.18289 2.22731 2.24491 2.26711 2.28699 2.30272 2.32817 2.36206 2.42053 2.47787 2.51492 2.52669 2.59150 2.65407 2.65781 2.68431 2.68860 2.80355 2.81740 3.07307 3.07691 3.09898 3.10336 3.10845 3.17107 3.17738 3.20026 3.22219 3.24998 3.27680 3.28917 3.29435 3.29903 3.42717 3.61195 3.65470 3.69244 3.70478 3.76254 3.77462 3.79762 3.80708 3.80826 3.82430 3.83961 3.85713 3.86805 3.87386 3.88247 3.89676 3.91031 3.95603 3.98289 4.07751 4.25015 4.26866 4.38425 4.63211 4.65728 4.95114 4.96241 4.97418 4.98369 5.05014 5.32157 5.35093 5.35740 5.36528 5.47837 5.60388 5.61232 5.62996 5.63677 5.74452 6.30556 6.32701 6.35566 6.37930 6.43574 6.44779 6.50549 6.61889 6.65237 14.53253 49.83990 49.85106 49.86945 49.89111 49.93894 66.82210 66.83643 66.84731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.502522 -0.655910 0.274833 -0.575394 0.266096 0.397855 0.293769 -0.803148 0.529984 -0.682933 0.410675 0.285796 -0.591942 0.293901 0.278406 0.791705 -0.374665 -0.292948 -0.348602 -0.00000 -0.0527 3.3650 1.5541 3.7069 -48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669 2.0295 -8.1797 6.1501 1.0313 1.3432 -2.8669 -22.5808 3.7914 25.3092 18.3517 14.0149 -2.5512 -3.9545 11.5270 0.0790 -17.3275 -1228.8026 -499.2235 -277.9313 3.7086 51.1487 37.9273 -24.9968 -4.1383 15.6791 -265.8445 -167.6995 -129.9595 -3.0976 -35.9482 -14.2170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707663 RMSD=7.187e-09 Dipole=0.0860896,0.9807993,-1.0759154 Quadrupole=1.3272898,-2.9891638,1.6618739,-0.6963492,0.5557407,5.3562218 PG=C01 [X(B1F3H10O5)] 0 -0.783164261 1.27387255 0.1843160083 0 2.2518227954 1.7508947866 0.6796556169 0 2.7733396438 1.6017586873 1.4752142089 0 -2.9220905031 -0.5830307283 -1.411770043 0 -2.6516520778 -1.0788972305 -2.1908256656 0 2.6526266844 1.1898005435 -0.0255014611 0 -2.5054405037 -1.032548694 -0.6562415534 0 -0.1406777112 0.8118093429 0.812184767 0 0.7778909016 1.2429330964 0.7927300598 0 -1.8407623694 1.8185291898 -0.8580284819 0 -2.3229218565 1.0223350128 -1.1886928849 0 -2.5069591657 2.4475596396 -0.5648149275 0 2.9069488474 -0.0530814958 -1.2097069407 0 2.0864540481 -0.5734423671 -1.1553053893 0 3.0698212427 0.1063958888 -2.1437954984 0 -0.0799845086 -0.7113129419 0.6510683332 0 0.3585280992 -0.9911130731 -0.6706657892 0 0.8081758569 -1.1798990706 1.5815291695 0 -1.3849901521 -1.1837857393 0.810095895 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF7 #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 5H2O-BF3/ CONF7 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0266849128 19 19 19 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) -0.0179973095 0.000000 3.111922 0.000000 3.797716 0.962878 0.000000 3.251244 6.049020 6.748771 0.000000 3.829892 6.347555 7.075048 0.962262 0.000000 3.443218 0.986264 1.560906 6.011834 6.162061 0.000000 2.998725 5.671308 6.272814 0.972876 1.542230 5.651754 0.000000 1.010203 2.573617 3.091137 3.824632 4.347164 2.940603 3.339167 0.000000 1.675714 1.563101 2.139242 4.678015 5.104338 2.046206 4.249424 1.014896 0.000000 1.581659 4.372448 5.175031 2.691355 3.290740 4.612911 2.934478 2.587158 3.148596 0.000000 2.078287 4.994979 5.779621 1.727995 2.351066 5.112450 2.130578 2.968168 3.686426 0.987796 0.000000 2.215899 4.967902 5.723518 3.173979 3.885968 5.337991 3.481309 3.189215 3.752905 0.962014 1.566639 0.000000 4.161856 2.693179 3.156762 5.856567 5.736980 1.735448 5.528077 3.758206 3.197232 5.115405 5.339336 5.998291 0.000000 3.666315 2.965969 3.481802 5.015116 4.876211 2.169340 4.641696 3.278728 2.967558 4.607920 4.689373 5.529428 0.973112 0.000000 4.650656 3.368290 3.926989 6.075704 5.843149 2.415572 5.881629 4.420716 3.894592 5.357091 5.552733 6.250976 0.961500 1.551227 0.000000 2.157146 3.391255 3.764436 3.514161 3.850319 3.396931 2.774002 1.532822 2.138947 3.431882 3.379501 4.164979 3.580157 2.824084 4.289661 0.000000 2.676680 3.595350 4.142354 3.387953 3.373392 3.230404 2.864305 2.387170 2.703397 3.572964 3.393007 4.477353 2.768559 1.842567 3.275019 1.420409 0.000000 3.241229 3.389254 3.407461 4.819853 5.119694 3.405881 4.001173 2.336475 2.548183 4.686031 4.725224 5.362403 3.669546 3.080917 4.543967 1.368999 2.304388 0.000000 2.606507 4.675016 5.049094 2.767720 3.258982 4.757571 1.851601 2.351748 3.250742 3.464717 3.121192 4.041765 4.876355 4.035622 5.498671 1.396982 2.295568 2.324887 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5855,1.0874,-.8299;-2.5244,1.1962,-.85;-3.1503,.7198,-1.4054;3.1668,.1153,.8913;3.0915,-.0398,1.838;-2.732,.9463,.0813;2.686,-.6158,.4661;-.0935,.3861,-1.0899;-1.0405,.7492,-1.0532;1.7303,2.0476,-.3112;2.3522,1.471,.1953;2.2585,2.5355,-.9503;-2.6349,.2693,1.6763;-1.7791,-.1938,1.6619;-2.6569,.781,2.49;.0552,-.9474,-.3488;-.1195,-.6953,1.0381;-.9141,-1.786,-.8298;1.3619,-1.3875,-.5731; 1.3654588 0.7458337 0.6720920 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= 258 RedAO= T EigKep= 2.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070766337302 -707.070766337283 0.000000000019 -707.070766337 2 7.049474828375e+02 -2.804641942207e+03 8.296150054288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9152 156.64 0.0449 0.000 40 42 0.10119 40 43 0.19718 41 42 0.62329 41 43 -0.19255 -706.779889738 2 Singlet-A 7.9338 156.27 0.0650 0.000 40 42 0.62024 40 43 0.15415 40 44 0.12522 41 42 -0.10605 41 43 0.19916 3 Singlet-A 8.0880 153.29 0.0504 0.000 38 42 -0.10799 38 43 0.18925 39 42 0.63472 4 Singlet-A 8.2459 150.36 0.0506 0.000 38 42 0.60391 39 43 0.28605 5 Singlet-A 8.7094 142.36 0.0231 0.000 36 42 -0.10431 37 42 -0.34819 38 42 -0.17172 39 43 0.17019 40 42 -0.21102 40 43 0.38255 41 43 0.30982 6 Singlet-A 8.7372 141.90 0.0027 0.000 37 42 0.10635 40 43 -0.28577 41 42 0.28896 41 43 0.50698 41 44 -0.12407 41 45 0.10145 7 Singlet-A 8.7939 140.99 0.0010 0.000 37 42 0.43088 38 42 0.13230 39 43 -0.24585 40 42 -0.18843 40 43 0.38954 40 44 0.11969 8 Singlet-A 8.8969 139.36 0.0032 0.000 37 42 0.39427 38 42 -0.19965 38 43 0.16739 39 42 -0.15747 39 43 0.42856 40 44 -0.15513 9 Singlet-A 8.9542 138.47 0.0103 0.000 36 42 0.61611 38 42 -0.10883 38 43 -0.16113 39 43 0.17401 41 44 0.14392 10 Singlet-A 8.9637 138.32 0.0018 0.000 36 42 0.29349 37 42 -0.12312 38 42 0.10078 38 43 0.38164 39 42 -0.17745 39 43 -0.12102 39 44 -0.10661 40 45 -0.11521 41 44 -0.32757 11 Singlet-A 9.0435 137.10 0.0015 0.000 38 43 0.17629 39 43 0.18598 39 44 -0.16028 40 43 -0.15230 40 44 0.53200 40 45 0.18330 41 45 0.12236 12 Singlet-A 9.0902 136.39 0.0042 0.000 38 43 0.35954 39 43 -0.14188 39 44 -0.14161 40 44 -0.12098 41 43 0.13032 41 44 0.48592 41 45 -0.15043 13 Singlet-A 9.2179 134.50 0.0017 0.000 35 42 0.18395 38 43 0.25930 38 44 -0.13864 38 45 0.14247 39 44 0.54792 40 44 0.12104 14 Singlet-A 9.2821 133.57 0.0071 0.000 33 42 -0.11497 35 42 0.63555 38 43 -0.12807 39 44 -0.13384 15 Singlet-A 9.3355 132.81 0.0108 0.000 38 44 0.55430 39 43 0.13324 39 44 0.17522 39 45 0.27795 39 46 -0.11720 16 Singlet-A 9.3952 131.97 0.0007 0.000 34 42 0.63448 37 43 -0.20211 17 Singlet-A 9.4695 130.93 0.0038 0.000 34 42 0.20889 36 43 0.10263 37 43 0.63130 18 Singlet-A 9.5657 129.61 0.0072 0.000 33 42 0.32130 35 42 0.14345 36 43 0.54211 37 43 -0.17740 19 Singlet-A 9.6172 128.92 0.0042 0.000 36 43 0.13792 37 44 -0.10193 40 44 -0.28059 40 45 0.44640 40 47 -0.10881 41 45 0.35498 20 Singlet-A 9.6474 128.52 0.0008 0.000 36 43 0.14137 40 45 -0.40463 41 44 0.24645 41 45 0.46703 PT3890.100S Fri Apr 21 23:00:37 2023 -24.65471 -24.65446 -24.64205 -19.18044 -19.15485 -19.15427 -19.15096 -19.15014 -6.87326 -1.21029 -1.16838 -1.16344 -1.08058 -1.04995 -1.04629 -1.03462 -1.03215 -0.60724 -0.59774 -0.57253 -0.57165 -0.56183 -0.55901 -0.53353 -0.51207 -0.50239 -0.45776 -0.44609 -0.43213 -0.42132 -0.41588 -0.40974 -0.40619 -0.39446 -0.38827 -0.37635 -0.37252 -0.35640 -0.35001 -0.34469 -0.34388 -0.01825 0.00332 0.01911 0.03448 0.05250 0.06853 0.08483 0.09059 0.11200 0.11600 0.12479 0.12997 0.13917 0.15378 0.15741 0.15974 0.16615 0.17423 0.18415 0.18732 0.19660 0.20106 0.20742 0.22779 0.23165 0.23749 0.24028 0.25133 0.26059 0.27113 0.27536 0.27600 0.28859 0.29393 0.29494 0.31083 0.32217 0.32683 0.34063 0.35030 0.35775 0.36690 0.37964 0.38729 0.39248 0.42050 0.44841 0.46196 0.47173 0.48795 0.49236 0.49872 0.51496 0.52943 0.53531 0.53787 0.55066 0.56059 0.57988 0.61190 0.62714 0.64646 0.66801 0.74474 0.90716 0.91704 0.92959 0.93602 0.94493 0.96407 0.98310 0.99290 1.00225 1.01102 1.02512 1.05414 1.05764 1.06383 1.07117 1.09452 1.15730 1.22048 1.22061 1.23646 1.24600 1.26225 1.29603 1.30527 1.32162 1.33313 1.33733 1.35175 1.36049 1.36932 1.38480 1.38888 1.40280 1.40725 1.43428 1.44270 1.44448 1.46720 1.47986 1.50946 1.52586 1.55437 1.56155 1.57416 1.59759 1.62282 1.63958 1.70989 1.72416 1.74024 1.74311 1.78366 1.86134 1.93086 1.96365 1.98361 2.00057 2.00233 2.02182 2.03617 2.07837 2.18289 2.22731 2.24491 2.26711 2.28699 2.30272 2.32817 2.36206 2.42053 2.47787 2.51492 2.52669 2.59150 2.65407 2.65781 2.68431 2.68860 2.80355 2.81740 3.07307 3.07691 3.09898 3.10336 3.10845 3.17107 3.17738 3.20026 3.22219 3.24998 3.27680 3.28917 3.29435 3.29903 3.42717 3.61195 3.65470 3.69244 3.70478 3.76254 3.77462 3.79762 3.80708 3.80826 3.82430 3.83961 3.85713 3.86805 3.87386 3.88247 3.89676 3.91031 3.95603 3.98289 4.07751 4.25015 4.26866 4.38425 4.63211 4.65728 4.95114 4.96241 4.97418 4.98369 5.05014 5.32157 5.35093 5.35740 5.36528 5.47837 5.60388 5.61232 5.62996 5.63677 5.74452 6.30556 6.32701 6.35566 6.37930 6.43574 6.44779 6.50549 6.61889 6.65237 14.53253 49.83990 49.85106 49.86945 49.89111 49.93894 66.82210 66.83643 66.84731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.502522 -0.655910 0.274833 -0.575394 0.266096 0.397855 0.293769 -0.803148 0.529984 -0.682933 0.410675 0.285796 -0.591942 0.293901 0.278406 0.791705 -0.374665 -0.292948 -0.348602 -0.00000 -0.0527 3.3650 1.5541 3.7069 -48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669 2.0295 -8.1797 6.1501 1.0313 1.3432 -2.8669 -22.5808 3.7914 25.3092 18.3517 14.0149 -2.5512 -3.9545 11.5270 0.0790 -17.3275 -1228.8026 -499.2235 -277.9313 3.7086 51.1487 37.9273 -24.9968 -4.1383 15.6791 -265.8445 -167.6995 -129.9595 -3.0976 -35.9482 -14.2170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0707663 RMSD=7.187e-09 PG=C01 [X(B1F3H10O5)] 0 -0.783164261 1.27387255 0.1843160083 0 2.2518227954 1.7508947866 0.6796556169 0 2.7733396438 1.6017586873 1.4752142089 0 -2.9220905031 -0.5830307283 -1.411770043 0 -2.6516520778 -1.0788972305 -2.1908256656 0 2.6526266844 1.1898005435 -0.0255014611 0 -2.5054405037 -1.032548694 -0.6562415534 0 -0.1406777112 0.8118093429 0.812184767 0 0.7778909016 1.2429330964 0.7927300598 0 -1.8407623694 1.8185291898 -0.8580284819 0 -2.3229218565 1.0223350128 -1.1886928849 0 -2.5069591657 2.4475596396 -0.5648149275 0 2.9069488474 -0.0530814958 -1.2097069407 0 2.0864540481 -0.5734423671 -1.1553053893 0 3.0698212427 0.1063958888 -2.1437954984 0 -0.0799845086 -0.7113129419 0.6510683332 0 0.3585280992 -0.9911130731 -0.6706657892 0 0.8081758569 -1.1798990706 1.5815291695 0 -1.3849901521 -1.1837857393 0.810095895 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7832,1.2739,.1843;2.2518,1.7509,.6797;2.7733,1.6018,1.4752;-2.9221,-.583,-1.4118;-2.6517,-1.0789,-2.1908;2.6526,1.1898,-.0255;-2.5054,-1.0325,-.6562;-.1407,.8118,.8122;.7779,1.2429,.7927;-1.8408,1.8185,-.858;-2.3229,1.0223,-1.1887;-2.507,2.4476,-.5648;2.9069,-.0531,-1.2097;2.0865,-.5734,-1.1553;3.0698,.1064,-2.1438;-.08,-.7113,.6511;.3585,-.9911,-.6707;.8082,-1.1799,1.5815;-1.385,-1.1838,.8101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF7 #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 5H2O-BF3/ CONF7 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.0266849128 19 19 19 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) -0.0179973095 0.000000 3.111922 0.000000 3.797716 0.962878 0.000000 3.251244 6.049020 6.748771 0.000000 3.829892 6.347555 7.075048 0.962262 0.000000 3.443218 0.986264 1.560906 6.011834 6.162061 0.000000 2.998725 5.671308 6.272814 0.972876 1.542230 5.651754 0.000000 1.010203 2.573617 3.091137 3.824632 4.347164 2.940603 3.339167 0.000000 1.675714 1.563101 2.139242 4.678015 5.104338 2.046206 4.249424 1.014896 0.000000 1.581659 4.372448 5.175031 2.691355 3.290740 4.612911 2.934478 2.587158 3.148596 0.000000 2.078287 4.994979 5.779621 1.727995 2.351066 5.112450 2.130578 2.968168 3.686426 0.987796 0.000000 2.215899 4.967902 5.723518 3.173979 3.885968 5.337991 3.481309 3.189215 3.752905 0.962014 1.566639 0.000000 4.161856 2.693179 3.156762 5.856567 5.736980 1.735448 5.528077 3.758206 3.197232 5.115405 5.339336 5.998291 0.000000 3.666315 2.965969 3.481802 5.015116 4.876211 2.169340 4.641696 3.278728 2.967558 4.607920 4.689373 5.529428 0.973112 0.000000 4.650656 3.368290 3.926989 6.075704 5.843149 2.415572 5.881629 4.420716 3.894592 5.357091 5.552733 6.250976 0.961500 1.551227 0.000000 2.157146 3.391255 3.764436 3.514161 3.850319 3.396931 2.774002 1.532822 2.138947 3.431882 3.379501 4.164979 3.580157 2.824084 4.289661 0.000000 2.676680 3.595350 4.142354 3.387953 3.373392 3.230404 2.864305 2.387170 2.703397 3.572964 3.393007 4.477353 2.768559 1.842567 3.275019 1.420409 0.000000 3.241229 3.389254 3.407461 4.819853 5.119694 3.405881 4.001173 2.336475 2.548183 4.686031 4.725224 5.362403 3.669546 3.080917 4.543967 1.368999 2.304388 0.000000 2.606507 4.675016 5.049094 2.767720 3.258982 4.757571 1.851601 2.351748 3.250742 3.464717 3.121192 4.041765 4.876355 4.035622 5.498671 1.396982 2.295568 2.324887 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.5855,1.0874,-.8299;-2.5244,1.1962,-.85;-3.1503,.7198,-1.4054;3.1668,.1153,.8913;3.0915,-.0398,1.838;-2.732,.9463,.0813;2.686,-.6158,.4661;-.0935,.3861,-1.0899;-1.0405,.7492,-1.0532;1.7303,2.0476,-.3112;2.3522,1.471,.1953;2.2585,2.5355,-.9503;-2.6349,.2693,1.6763;-1.7791,-.1938,1.6619;-2.6569,.781,2.49;.0552,-.9474,-.3488;-.1195,-.6953,1.0381;-.9141,-1.786,-.8298;1.3619,-1.3875,-.5731; 1.3654588 0.7458337 0.6720920 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= 441 RedAO= T EigKep= 4.54D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.074809462738 -707.110120571337 -0.035311108598 -707.110299034337 -0.000178463000 -707.110551600798 -0.000252566461 -707.110566861789 -0.000015260990 -707.110567912100 -0.000001050312 -707.110567974664 -0.000000062564 -707.110567985655 -0.000000010991 -707.110567985711 -0.000000000056 -707.110567985753 -0.000000000041 -707.110567986 10 7.048326937074e+02 -2.804819438791e+03 8.298674894945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1755.900S Fri Apr 21 23:04:17 2023 -24.65198 -24.65085 -24.63922 -19.17713 -19.15376 -19.15335 -19.14951 -19.14881 -6.86157 -1.20514 -1.16404 -1.15885 -1.07698 -1.04757 -1.04363 -1.03203 -1.02955 -0.60351 -0.59317 -0.56993 -0.56900 -0.55900 -0.55626 -0.52936 -0.50794 -0.49851 -0.45643 -0.44489 -0.43036 -0.41892 -0.41452 -0.40821 -0.40506 -0.39308 -0.38665 -0.37467 -0.37104 -0.35578 -0.34942 -0.34405 -0.34332 -0.01790 0.00285 0.01803 0.03369 0.05148 0.06765 0.08377 0.08932 0.11030 0.11345 0.12248 0.12910 0.13808 0.15190 0.15374 0.15664 0.16349 0.16901 0.18192 0.18365 0.19374 0.19778 0.20110 0.22094 0.22559 0.23092 0.23647 0.24317 0.25504 0.25940 0.26052 0.27222 0.27914 0.28356 0.29139 0.29619 0.30362 0.31341 0.32359 0.33939 0.34768 0.35562 0.36846 0.37775 0.38363 0.40243 0.40850 0.41866 0.42947 0.45414 0.45593 0.47063 0.47664 0.48121 0.49557 0.51226 0.51778 0.52446 0.53575 0.54167 0.54652 0.57199 0.58094 0.60956 0.62362 0.63271 0.64681 0.65819 0.66840 0.67557 0.68315 0.70539 0.70744 0.72096 0.76092 0.76829 0.78019 0.79472 0.80138 0.81332 0.82029 0.82901 0.84609 0.86380 0.86922 0.88767 0.91018 0.91721 0.93395 0.94558 0.95576 0.97345 0.97660 0.99454 1.00732 1.02358 1.02491 1.03177 1.04453 1.05423 1.07349 1.08936 1.10188 1.10388 1.11012 1.11803 1.13665 1.13845 1.14879 1.17178 1.17509 1.17717 1.19545 1.21201 1.22634 1.23441 1.24874 1.25237 1.27060 1.28922 1.30664 1.32001 1.32519 1.33814 1.34042 1.35846 1.36624 1.37851 1.38973 1.39722 1.40331 1.40716 1.43359 1.43969 1.45218 1.45811 1.47177 1.48172 1.51041 1.51148 1.54047 1.54196 1.55611 1.57005 1.58130 1.59366 1.62010 1.63523 1.64041 1.65080 1.67168 1.68039 1.71552 1.73970 1.75197 1.75705 1.76869 1.77446 1.82127 1.82949 1.84020 1.89610 1.96526 2.00708 2.03320 2.07156 2.12244 2.15181 2.17714 2.18363 2.22295 2.23272 2.28246 2.29302 2.32363 2.39461 2.50721 2.56362 2.58589 2.66076 2.66552 2.69366 2.71896 2.74054 2.76342 2.76713 2.78263 2.78850 2.81678 2.84507 2.87717 2.98634 3.02447 3.09316 3.12918 3.13237 3.13713 3.17302 3.24202 3.24858 3.27100 3.29896 3.31641 3.33976 3.34449 3.36706 3.37394 3.38066 3.41699 3.42766 3.44462 3.45297 3.46140 3.47606 3.48774 3.49955 3.51674 3.61692 3.62189 3.65671 3.69999 3.73851 3.74321 3.75192 3.77605 3.94257 3.99169 4.00257 4.00994 4.01358 4.09282 4.15115 4.16425 4.16855 4.22062 4.23297 4.28069 4.29984 4.31024 4.31769 4.37966 4.60240 4.60743 4.60981 4.61320 4.64366 4.67028 4.67848 4.70413 4.70915 4.72341 4.73580 4.74757 4.75748 4.76998 4.79558 4.81229 4.81991 4.84417 4.88942 4.90727 4.92566 4.95491 4.96711 4.97246 5.01818 5.04581 5.05435 5.06768 5.08313 5.10379 5.10814 5.11891 5.13454 5.14346 5.16630 5.17542 5.21549 5.22835 5.24612 5.26473 5.27036 5.29933 5.31320 5.37296 5.37805 5.38100 5.40073 5.41738 5.43391 5.43643 5.48136 5.49908 5.51591 5.53777 5.55908 5.57111 5.58992 5.59376 5.62147 5.66695 5.69043 5.70501 5.74877 5.75297 5.76759 5.77333 5.79654 5.84507 5.90843 6.08604 6.40599 6.46364 6.49443 6.50322 6.55484 6.58001 6.64846 6.65209 6.65576 6.65756 6.68718 6.71710 6.73820 6.77820 6.77980 6.80493 6.87623 6.90023 6.92181 6.93754 6.94516 6.95528 6.97783 6.99466 7.02072 7.03296 7.03879 7.06651 7.08219 7.13844 7.19219 7.24383 7.32305 7.36271 7.45084 7.45749 7.48971 7.63639 8.00998 8.03960 14.34236 14.35462 14.36923 14.37851 14.38064 14.38469 14.40834 14.41044 14.42577 14.43357 14.44203 14.45105 14.45800 14.47523 14.58050 14.64916 14.65159 14.65360 14.66513 14.79542 14.94376 15.02931 15.03050 15.05742 15.06321 16.03177 19.33158 19.35334 19.36053 19.37455 19.38398 19.38941 19.41254 19.41835 19.44913 19.46604 19.51929 19.56948 19.59603 19.61060 19.62800 49.97479 49.98616 49.99667 50.00411 50.08069 66.99524 67.06087 67.08880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.564478 -0.673409 0.233679 -0.576248 0.230168 0.435013 0.322980 -1.029189 0.588409 -0.696107 0.449631 0.242338 -0.602828 0.347436 0.235772 1.080730 -0.408597 -0.350765 -0.393492 -0.00000 -0.0621 3.4018 1.4543 3.7002 -47.8680 -58.1163 -44.4782 0.9855 1.3046 -2.7933 2.2862 -7.9621 5.6759 0.9855 1.3046 -2.7933 -21.5362 4.3859 24.2179 17.5897 14.1197 -2.0559 -3.9347 11.2871 -0.1786 -16.4668 -1211.6184 -494.5291 -279.7763 5.3792 48.5172 36.0925 -24.5526 -3.4329 15.6067 -265.2250 -168.1262 -129.5672 -2.7349 -35.1058 -14.1154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.110568 RMSD=2.213e-09 Dipole=0.0811753,1.0095713,-1.0456543 Quadrupole=1.5036388,-2.9361837,1.4325449,-0.6221654,0.6133674,5.1409404 PG=C01 [X(B1F3H10O5)] 0 -0.783164261 1.27387255 0.1843160083 0 2.2518227954 1.7508947866 0.6796556169 0 2.7733396438 1.6017586873 1.4752142089 0 -2.9220905031 -0.5830307283 -1.411770043 0 -2.6516520778 -1.0788972305 -2.1908256656 0 2.6526266844 1.1898005435 -0.0255014611 0 -2.5054405037 -1.032548694 -0.6562415534 0 -0.1406777112 0.8118093429 0.812184767 0 0.7778909016 1.2429330964 0.7927300598 0 -1.8407623694 1.8185291898 -0.8580284819 0 -2.3229218565 1.0223350128 -1.1886928849 0 -2.5069591657 2.4475596396 -0.5648149275 0 2.9069488474 -0.0530814958 -1.2097069407 0 2.0864540481 -0.5734423671 -1.1553053893 0 3.0698212427 0.1063958888 -2.1437954984 0 -0.0799845086 -0.7113129419 0.6510683332 0 0.3585280992 -0.9911130731 -0.6706657892 0 0.8081758569 -1.1798990706 1.5815291695 0 -1.3849901521 -1.1837857393 0.810095895