Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF124 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3626,2.0216,1.0281;.9299,1.4773,1.6971;.9515,2.2959,.2133;1.0688,-.1219,2.9677;1.5212,.499,-2.4826;1.4853,-.2218,-1.8442;-1.2952,.36,.1467;-.3672,1.3867,.683;.6569,.4459,-2.9445;-2.2443,.4657,.2367;1.6784,.5812,2.6246;2.368,.1083,2.1513;-.007,-1.3257,3.3752;-.7204,-1.0593,3.9577;-.4349,-1.6466,2.5648;1.7679,2.5674,-.9522;1.5461,3.3683,-1.4314;1.6992,1.8026,-1.6022;-.9628,.0839,-3.5392;-1.3033,-.4181,-2.7846;-.9179,-.548,-4.2594;-.8776,-1.0272,-.0646;-1.3115,-1.8561,.9878;-1.4186,-1.5258,-1.2595;.5194,-1.0364,-.1183; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071801/Gau-864.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071801/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF124/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF124 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 24 23 24 25 1.0323 1.0421 1.0271 1.4912 1.4486 0.9918 1.6651 0.9635 0.9814 1.583 1.4842 0.9591 1.464 1.7631 0.9608 0.9587 0.971 1.8164 0.9592 1.0061 0.9681 0.9591 1.8885 1.4081 1.4032 1.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 19 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 24 23 24 25 24 25 25 22 22 109.5704 106.3951 107.5564 103.7937 104.5844 113.9177 120.5638 121.957 113.5929 109.4247 110.4691 105.2282 115.3723 108.6224 105.7306 115.3475 109.8051 107.2308 99.5878 110.214 105.0804 162.7605 111.2196 110.4674 107.2639 107.969 109.4319 110.4999 115.6158 117.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 19 23 16 11 16 13 7 19 23 16 6 19 7 4 7 1 4 6 19 7 4 7 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7778 174.5332 176.6411 172.0876 168.569 173.3887 184.5445 183.3359 177.2253 185.8923 188.813 185.6282 181.6047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 9 21 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 20 20 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 24 24 22 15 15 15 20 20 20 120.2277 -36.3497 -124.3279 79.0948 -141.4698 -27.2586 -26.6579 87.5534 -151.9643 87.2151 94.1847 -26.6359 -36.9759 -162.4965 74.2654 -51.2552 20.3003 -88.0635 -89.3599 162.2763 -70.1489 47.3033 173.008 -69.5399 100.0624 -140.0596 -19.5668 -57.8248 62.0532 -177.4539 -1.7351 118.7633 -29.2518 84.8549 69.7531 -72.4529 166.1972 45.878 45.8252 167.6411 -72.7123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 804.6624364880 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00069 0.00138 0.00256 0.00436 0.00508 0.00713 0.00727 0.00852 0.01213 0.01284 0.01480 0.01756 0.01885 0.01972 0.02259 0.02321 0.02437 0.02857 0.03198 0.03422 0.03794 0.04103 0.04393 0.04983 0.05425 0.05888 0.06176 0.06971 0.07213 0.07740 0.08052 0.08590 0.09180 0.09661 0.10132 0.10828 0.11290 0.11291 0.11693 0.11947 0.12475 0.12647 0.13544 0.13599 0.14307 0.14477 0.16073 0.18410 0.18954 0.23062 0.33503 0.38618 0.40428 0.41232 0.41516 0.43711 0.44332 0.46442 0.48864 0.50519 0.52449 0.54086 0.55015 0.55399 0.55678 0.55808 0.55884 0.57360 -2.01679856e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.93489 1.94230 1.95116 2.89786 2.84096 1.87293 3.18284 1.83326 1.85165 3.05781 2.79341 1.81520 2.76627 3.42862 1.81912 1.81660 1.84423 3.35140 1.81617 1.89800 1.83986 1.81731 3.42947 2.68005 2.66957 2.67219 1.90875 1.87544 1.89432 1.80321 1.82792 2.01735 2.14959 2.10921 1.97992 1.93869 2.00942 1.85059 2.15425 1.96876 1.85904 2.13312 1.91724 1.88994 1.76997 2.11704 1.84741 2.89322 1.93850 1.93292 1.86234 1.89907 1.90221 1.92863 1.97438 2.11841 3.11799 3.09415 3.06154 3.08644 2.87679 2.96872 2.95447 3.21410 3.24296 3.10629 3.21375 3.28050 3.20042 3.16881 2.10157 -0.70076 -2.14667 1.33419 -2.25326 -0.16374 -0.21208 1.87744 -2.54345 1.49651 1.73338 -0.50985 -0.48704 -2.85458 1.44909 -0.91845 0.24021 -1.73877 -1.64252 2.66168 -1.82653 0.43483 2.28840 -1.73343 1.78155 -2.38937 -0.28952 -1.05372 1.05855 -3.12479 0.25844 2.61569 -0.06681 2.15778 0.63246 -1.40935 2.74177 0.63753 1.04735 -3.10039 -1.01252 0.00000 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00009 -0.00005 -0.00006 -0.00030 0.00010 -0.00003 0.00051 0.00005 0.00002 -0.00003 0.00019 -0.00001 0.00012 0.00003 0.00002 0.00000 0.00001 -0.00023 0.00001 0.00006 0.00007 0.00002 -0.00049 0.00010 0.00016 -0.00025 0.00026 0.00015 -0.00006 -0.00005 -0.00011 0.00007 -0.00054 0.00023 0.00026 -0.00026 -0.00056 0.00004 0.00036 -0.00020 0.00016 0.00020 -0.00017 0.00001 0.00033 -0.00030 0.00001 -0.00052 -0.00002 -0.00011 0.00000 -0.00003 0.00005 0.00011 0.00030 -0.00008 -0.00020 -0.00023 -0.00002 -0.00011 0.00009 0.00041 0.00029 -0.00022 -0.00006 -0.00001 0.00033 -0.00004 -0.00095 -0.00021 0.00031 0.00032 0.00057 0.00057 -0.00064 -0.00122 -0.00054 -0.00112 0.00016 0.00024 -0.00008 -0.00001 -0.00019 -0.00038 -0.00022 -0.00041 -0.00021 -0.00042 -0.00010 -0.00030 -0.00028 0.00015 0.00057 0.00100 -0.00052 -0.00065 -0.00057 -0.00030 -0.00043 -0.00036 -0.00047 0.00039 0.00034 0.00018 0.00004 0.00072 0.00089 0.00074 -0.00077 -0.00089 -0.00078 0.00001 0.00008 0.00014 -0.00001 -0.00013 -0.00001 -0.00021 -0.00002 0.00002 0.00000 -0.00041 0.00002 -0.00006 -0.00029 -0.00001 -0.00001 -0.00000 0.00007 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00009 -0.00023 -0.00014 -0.00002 0.00001 0.00018 0.00010 0.00000 0.00005 -0.00023 0.00020 0.00005 -0.00004 0.00048 0.00034 -0.00006 -0.00002 -0.00002 0.00006 0.00005 0.00003 0.00002 0.00010 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00007 -0.00012 0.00011 0.00004 -0.00046 0.00017 0.00005 -0.00032 -0.00017 -0.00002 -0.00018 0.00023 -0.00019 -0.00000 0.00052 0.00011 -0.00046 0.00025 -0.00073 -0.00003 -0.00006 0.00010 -0.00024 -0.00007 -0.00003 -0.00007 0.00021 0.00017 -0.00009 -0.00006 0.00003 0.00006 0.00020 0.00013 -0.00006 -0.00013 -0.00012 0.00054 -0.00025 0.00041 -0.00008 -0.00008 -0.00012 0.00053 0.00053 0.00049 -0.00015 0.00052 0.00008 0.00015 -0.00038 -0.00017 -0.00017 -0.00013 0.00014 0.00013 0.00014 0.00010 0.00003 0.00009 -0.00031 -0.00003 -0.00004 0.00030 0.00003 0.00003 -0.00003 -0.00022 0.00001 0.00006 -0.00026 0.00001 -0.00000 0.00001 -0.00015 0.00001 0.00003 0.00004 0.00001 -0.00049 0.00009 0.00013 -0.00016 0.00002 0.00001 -0.00007 -0.00003 0.00007 0.00017 -0.00053 0.00028 0.00003 -0.00007 -0.00050 -0.00001 0.00084 0.00013 0.00011 0.00018 -0.00019 0.00007 0.00039 -0.00026 0.00003 -0.00041 -0.00004 -0.00010 0.00002 -0.00003 0.00008 0.00007 0.00023 -0.00019 -0.00009 -0.00019 -0.00048 0.00006 0.00014 0.00009 0.00012 -0.00024 -0.00023 0.00021 0.00014 -0.00004 -0.00043 -0.00009 -0.00015 0.00056 -0.00017 0.00054 -0.00070 -0.00111 -0.00077 -0.00119 0.00014 0.00017 0.00012 0.00016 -0.00028 -0.00044 -0.00019 -0.00035 -0.00001 -0.00029 -0.00016 -0.00044 -0.00040 0.00069 0.00032 0.00140 -0.00059 -0.00072 -0.00069 0.00023 0.00009 0.00013 -0.00063 0.00091 0.00042 0.00033 -0.00034 0.00055 0.00072 0.00061 -0.00063 -0.00076 -0.00064 1.93498 1.94234 1.95125 2.89755 2.84093 1.87289 3.18315 1.83330 1.85168 3.05778 2.79319 1.81521 2.76633 3.42836 1.81913 1.81660 1.84424 3.35125 1.81618 1.89803 1.83991 1.81732 3.42898 2.68015 2.66970 2.67203 1.90877 1.87545 1.89424 1.80317 1.82798 2.01752 2.14906 2.10950 1.97995 1.93862 2.00892 1.85058 2.15509 1.96890 1.85915 2.13330 1.91704 1.89002 1.77035 2.11677 1.84744 2.89281 1.93846 1.93282 1.86237 1.89904 1.90230 1.92869 1.97460 2.11822 3.11790 3.09396 3.06106 3.08650 2.87693 2.96880 2.95459 3.21386 3.24273 3.10650 3.21389 3.28046 3.19999 3.16872 2.10143 -0.70020 -2.14683 1.33473 -2.25396 -0.16486 -0.21285 1.87625 -2.54332 1.49668 1.73350 -0.50969 -0.48732 -2.85502 1.44890 -0.91880 0.24020 -1.73906 -1.64268 2.66125 -1.82693 0.43552 2.28871 -1.73202 1.78095 -2.39009 -0.29020 -1.05350 1.05864 -3.12466 0.25781 2.61660 -0.06639 2.15811 0.63212 -1.40880 2.74249 0.63814 1.04672 -3.10116 -1.01316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.001771 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.371940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 24 23 24 25 1.0239 1.0278 1.0325 1.5335 1.5034 0.9911 1.6843 0.9701 0.9799 1.6181 1.4782 0.9606 1.4638 1.8143 0.9626 0.9613 0.9759 1.7735 0.9611 1.0044 0.9736 0.9617 1.8148 1.4182 1.4127 1.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 19 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 24 23 24 25 24 25 25 22 22 109.3631 107.4548 108.5365 103.3162 104.732 115.5854 123.1626 120.8489 113.441 111.0785 115.1314 106.031 123.4294 112.8019 106.5152 122.2187 109.8495 108.2858 101.4117 121.2973 105.8486 165.7694 111.0678 110.7482 106.7044 108.8087 108.9888 110.5021 113.1234 121.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 13 5 1 1 11 1 5 13 2 3 4 8 9 15 18 2 3 4 8 9 15 11 16 13 7 19 23 16 11 16 13 7 19 23 6 19 7 4 7 1 4 6 19 7 4 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.6475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2816 175.4133 176.8401 164.8279 170.0949 169.2787 184.1544 185.8081 177.9773 184.1342 187.9589 183.3705 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 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 9 21 19 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 19 19 20 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 20 20 24 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 24 24 22 15 15 15 20 20 120.4112 -40.1505 -122.9949 76.4434 -129.1025 -9.3819 -12.1511 107.5695 -145.729 85.7436 99.3151 -29.2123 -27.9054 -163.5552 83.0265 -52.6233 13.763 -99.6244 -94.1095 152.5031 -104.6525 24.914 131.1154 -99.3181 102.0751 -136.9007 -16.588 -60.3739 60.6502 -179.0371 14.8076 149.8681 -3.828 123.6315 36.2374 -80.7501 157.0916 36.5279 60.0087 -177.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249536988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3626,2.0216,1.0281;.9299,1.4773,1.6971;.9515,2.2959,.2133;1.0688,-.1219,2.9677;1.5212,.4991,-2.4826;1.4853,-.2218,-1.8442;-1.2952,.36,.1467;-.3672,1.3867,.683;.6569,.4459,-2.9445;-2.2442,.4657,.2367;1.6785,.5812,2.6246;2.368,.1083,2.1513;-.007,-1.3257,3.3752;-.7204,-1.0593,3.9577;-.4349,-1.6467,2.5648;1.7679,2.5674,-.9522;1.5461,3.3683,-1.4314;1.6992,1.8026,-1.6022;-.9629,.0839,-3.5392;-1.3033,-.4181,-2.7846;-.9179,-.548,-4.2594;-.8776,-1.0272,-.0646;-1.3115,-1.8561,.9878;-1.4186,-1.5258,-1.2595;.5194,-1.0364,-.1183; 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0.7477064 0.5795387 0.3895129 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 -1.27957163e-01 5.08835272e-01 9.23307468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000794207 0.001143618 0.000733598 -0.001012043 0.001426778 -0.001401785 -0.001714481 -0.000687162 0.002484548 0.000291367 -0.000967925 0.000517996 0.001760559 0.001534884 -0.000718277 -0.000474646 -0.004230362 0.003433851 -0.000375738 0.003205518 0.000603620 0.000331564 -0.000715572 -0.000458545 -0.001177198 0.000029624 -0.001382183 -0.001726649 -0.000825682 -0.000262999 0.000204067 0.001069358 0.001322193 0.002729772 -0.001328799 -0.000711761 0.003198501 0.001071031 0.000875670 -0.002721807 -0.000351935 0.002712039 -0.002864233 -0.001785057 -0.004048617 0.001097480 0.000576060 0.000323796 0.000656241 0.002884641 -0.001642995 0.000206746 0.000192425 -0.001080623 0.002061569 0.003702695 0.000058527 -0.002156704 -0.003544713 0.004042608 -0.001008719 -0.002079303 -0.003189266 -0.003160993 -0.000002979 -0.000069265 -0.001557229 -0.002821340 0.008342672 -0.002723327 -0.000004249 -0.008930031 0.009341694 0.002508444 -0.001554771 0.009341694 0.002568706 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029160452384 -860.029163718338 -0.000003265955 -860.029163732953 -0.000000014615 -860.029163753998 -0.000000021045 -860.029163755281 -0.000000001282 -860.029163755355 -0.000000000075 -860.029163755367 -0.000000000012 -860.029163755 7 8.574169548251e+02 -3.644582297579e+03 1.125241923551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12194.300S Mon Apr 24 23:28:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.683332 0.499012 0.480733 0.431497 -0.635972 0.267688 -0.814981 0.470777 0.397147 0.292376 -0.657406 0.259733 -0.611964 0.270267 0.318038 -0.714714 0.284104 0.454242 -0.609614 0.316876 0.268863 0.922508 -0.379839 -0.409286 -0.416753 -0.00000 -24.64547 -24.64322 -24.64295 -19.18711 -19.15158 -19.14829 -19.14528 -19.13843 -19.13529 -19.12279 -6.85950 -1.20000 -1.15769 -1.15557 -1.09421 -1.04507 -1.03839 -1.02892 -1.02626 -1.02243 -1.00802 -0.59928 -0.59522 -0.58612 -0.56586 -0.56439 -0.56085 -0.55175 -0.53629 -0.52305 -0.50395 -0.49911 -0.46533 -0.44390 -0.43190 -0.42174 -0.41797 -0.41485 -0.40645 -0.40136 -0.39449 -0.38736 -0.37906 -0.37082 -0.36870 -0.35153 -0.34835 -0.34059 -0.33388 -0.32808 -0.32077 -0.01649 0.00577 0.01313 0.02462 0.03973 0.05820 0.06916 0.08870 0.09470 0.10438 0.10762 0.11150 0.12282 0.13627 0.13932 0.14259 0.14491 0.15450 0.16068 0.16945 0.17605 0.17709 0.18725 0.19089 0.19600 0.20551 0.21051 0.21442 0.22236 0.22430 0.23453 0.24212 0.24720 0.25034 0.26152 0.26737 0.27610 0.27782 0.28336 0.28827 0.29759 0.30009 0.30193 0.31033 0.31834 0.32730 0.33085 0.33846 0.34977 0.35323 0.35812 0.37474 0.38151 0.39313 0.41179 0.41840 0.44292 0.46618 0.46733 0.47598 0.49055 0.49609 0.50142 0.50701 0.52428 0.52811 0.54090 0.55362 0.55786 0.57186 0.57734 0.59410 0.59801 0.60861 0.62660 0.63733 0.64380 0.66468 0.69238 0.76516 0.90474 0.92273 0.94120 0.95298 0.96351 0.97307 0.97628 0.98523 0.99223 1.00184 1.00541 1.02060 1.02755 1.04498 1.05169 1.05764 1.07403 1.07809 1.09014 1.10165 1.10615 1.12872 1.17701 1.22227 1.23888 1.24851 1.26245 1.26658 1.28286 1.29070 1.30692 1.31820 1.32502 1.34703 1.35843 1.37191 1.37203 1.37937 1.38533 1.39809 1.40613 1.41573 1.42143 1.43218 1.43592 1.45021 1.45386 1.47284 1.48732 1.49690 1.50668 1.51058 1.54896 1.55696 1.57480 1.60274 1.60877 1.61740 1.62835 1.66138 1.67855 1.68326 1.69954 1.73014 1.75783 1.76660 1.82119 1.86507 1.90011 1.91352 1.99288 2.00276 2.01075 2.03027 2.04175 2.06383 2.08780 2.14695 2.18657 2.19908 2.23093 2.24660 2.27282 2.28371 2.30978 2.34185 2.35718 2.37906 2.39269 2.45424 2.48120 2.49148 2.50554 2.52893 2.61214 2.63527 2.67439 2.69576 2.70925 2.71813 2.75393 2.75765 2.79655 2.85252 3.05595 3.08751 3.09479 3.11477 3.12605 3.13754 3.13909 3.14746 3.15201 3.16364 3.17642 3.21679 3.23121 3.26348 3.28232 3.28641 3.29646 3.31417 3.31509 3.35670 3.50098 3.59738 3.66747 3.68016 3.70861 3.72113 3.73527 3.78613 3.79834 3.80843 3.81511 3.82955 3.83872 3.85189 3.85907 3.86832 3.88693 3.89220 3.90492 3.91327 3.93043 3.93383 3.96015 3.97212 4.09120 4.22829 4.25413 4.37345 4.64966 4.67227 4.94173 4.95552 4.96954 4.97657 5.00595 5.04580 5.09472 5.24444 5.32757 5.36988 5.37649 5.39862 5.42646 5.54578 5.63552 5.64053 5.65052 5.65431 5.67492 5.76704 5.80799 6.33414 6.34056 6.41100 6.41548 6.43167 6.46772 6.53771 6.64553 6.69663 14.54572 49.84760 49.86578 49.87787 49.88387 49.90945 49.92950 49.93549 66.82795 66.85364 66.86552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665615 0.491217 0.471843 0.433003 -0.635014 0.273845 -0.845985 0.516340 0.379693 0.290180 -0.667248 0.265775 -0.647523 0.282859 0.330322 -0.724319 0.292467 0.444144 -0.612522 0.300311 0.273675 0.968695 -0.357113 -0.406550 -0.452479 -0.00000 1.61776670e-01 5.33051587e-01 7.26343697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4112 1.3549 1.8462 2.3266 -55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318 7.3779 -3.9039 -3.4739 -1.9565 -0.9922 -0.7318 4.1874 24.6048 12.6787 -22.7299 -38.8260 -7.4533 6.6813 -7.0246 8.2704 -26.4923 -1337.2762 -1170.3227 -307.6221 -29.6309 62.7656 -65.6181 37.6077 -18.7351 -27.6617 -380.9014 -370.8080 -237.9116 20.7374 -47.1785 22.0101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0291638 2.841E-9 1.942E-5 -2.2029341,-2.6887727,4.8917068,-0.1994765,0.0590015,-2.7383792 C01 [X(B1F3H14O7)] -0.1831631 0.8465237 0.296209 -0.000008163 0.000036317 0.000046109 0.000005810 -0.000010780 -0.000011858 0.000046676 0.000004853 -0.000048941 0.000033027 0.000000614 -0.000000302 0.000003988 0.000005909 0.000035550 0.000002560 -0.000010092 -0.000017408 0.000043180 0.000024150 -0.000010612 -0.000051843 -0.000052766 -0.000025128 -0.000020035 -0.000004676 -0.000017702 -0.000009702 -0.000014409 0.000014543 -0.000017675 -0.000001039 0.000008874 -0.000004914 -0.000001227 -0.000006492 0.000000222 0.000046331 0.000009947 -0.000008154 -0.000023180 -0.000012686 -0.000007878 -0.000018354 0.000008930 -0.000002981 0.000006108 0.000003405 -0.000004036 0.000001388 0.000004341 -0.000003953 0.000000692 0.000000433 0.000006742 0.000015286 0.000025355 0.000000299 -0.000027613 -0.000001474 0.000006113 0.000000876 -0.000001990 -0.000008493 0.000016381 0.000021520 -0.000003811 0.000001509 0.000001498 -0.000004855 0.000006160 -0.000019528 0.000007876 -0.000002437 -0.000006384 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF124 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; Optimization 7H2O-BF3/ CONF124 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF124/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 23 17 18 20 21 24 23 24 25 1.0239 1.0278 1.0325 1.5335 1.5034 0.9911 1.6843 0.9701 0.9799 1.6181 1.4782 0.9606 1.4638 1.8143 0.9626 0.9613 0.9759 1.7735 0.9611 1.0044 0.9736 0.9617 1.8148 1.4182 1.4127 1.4141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 19 7 7 7 23 23 24 15 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 24 23 24 25 24 25 25 22 22 109.3631 107.4548 108.5365 103.3162 104.732 115.5854 123.1626 120.8489 113.441 111.0785 115.1314 106.031 123.4294 112.8019 106.5152 122.2187 109.8495 108.2858 101.4117 121.2973 105.8486 165.7694 111.0678 110.7482 106.7044 108.8087 108.9888 110.5021 113.1234 121.3761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 19 23 16 11 16 13 7 19 23 16 6 19 7 4 7 1 4 6 19 7 4 7 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.6475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2816 175.4133 176.8401 164.8279 170.0949 169.2787 184.1544 185.8081 177.9773 184.1342 187.9589 183.3705 181.5595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 4 14 9 21 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 23 23 20 20 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 22 22 24 24 22 15 15 15 20 20 20 120.4112 -40.1505 -122.9949 76.4434 -129.1025 -9.3819 -12.1511 107.5695 -145.729 85.7436 99.3151 -29.2123 -27.9054 -163.5552 83.0265 -52.6233 13.763 -99.6244 -94.1095 152.5031 -104.6525 24.914 131.1154 -99.3181 102.0751 -136.9007 -16.588 -60.3739 60.6502 -179.0371 14.8076 149.8681 -3.828 123.6315 36.2374 -80.7501 157.0916 36.5279 60.0087 -177.6395 -58.0131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00042 0.00070 0.00077 0.00118 0.00155 0.00172 0.00307 0.00462 0.00517 0.00663 0.00737 0.00800 0.00951 0.01074 0.01151 0.01217 0.01332 0.01406 0.01553 0.01618 0.01763 0.01842 0.01863 0.02025 0.02201 0.02331 0.02543 0.02612 0.02838 0.02973 0.03029 0.03159 0.03355 0.03547 0.03703 0.04472 0.05589 0.05812 0.06201 0.06740 0.07152 0.07353 0.07508 0.07725 0.08475 0.09334 0.10937 0.11437 0.13995 0.18461 0.24359 0.24645 0.25963 0.33196 0.35480 0.36509 0.38033 0.40077 0.43448 0.47117 0.48339 0.49778 0.50466 0.53828 0.54137 0.54322 0.54348 0.54417 Angle between quadratic step and forces= 72.28 degrees. 1 2 3 0.00271993 0.00000755 0.00000000 0.00000669 0.00000281 0.00000281 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.93489 1.94230 1.95116 2.89786 2.84096 1.87293 3.18284 1.83326 1.85165 3.05781 2.79341 1.81520 2.76627 3.42862 1.81912 1.81660 1.84423 3.35140 1.81617 1.89800 1.83986 1.81731 3.42947 2.68005 2.66957 2.67219 1.90875 1.87544 1.89432 1.80321 1.82792 2.01735 2.14959 2.10921 1.97992 1.93869 2.00942 1.85059 2.15425 1.96876 1.85904 2.13312 1.91724 1.88994 1.76997 2.11704 1.84741 2.89322 1.93850 1.93292 1.86234 1.89907 1.90221 1.92863 1.97438 2.11841 3.11799 3.09415 3.06154 3.08644 2.87679 2.96872 2.95447 3.21410 3.24296 3.10629 3.21375 3.28050 3.20042 3.16881 2.10157 -0.70076 -2.14667 1.33419 -2.25326 -0.16374 -0.21208 1.87744 -2.54345 1.49651 1.73338 -0.50985 -0.48704 -2.85458 1.44909 -0.91845 0.24021 -1.73877 -1.64252 2.66168 -1.82653 0.43483 2.28840 -1.73343 1.78155 -2.38937 -0.28952 -1.05372 1.05855 -3.12479 0.25844 2.61569 -0.06681 2.15778 0.63246 -1.40935 2.74177 0.63753 1.04735 -3.10039 -1.01252 0.00000 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00033 0.00053 0.00085 -0.00079 -0.00023 0.00085 -0.00004 0.00012 -0.00029 -0.00147 0.00005 0.00011 -0.00174 0.00001 -0.00005 -0.00003 -0.00019 0.00001 0.00004 0.00005 -0.00000 -0.00109 0.00002 0.00005 -0.00010 -0.00008 -0.00008 0.00013 -0.00006 0.00158 -0.00033 -0.00166 0.00006 -0.00049 -0.00034 -0.00088 -0.00023 0.00462 0.00112 0.00025 -0.00068 -0.00140 0.00006 0.00075 -0.00041 0.00016 -0.00050 -0.00019 -0.00005 0.00010 -0.00006 0.00034 -0.00013 0.00119 -0.00118 -0.00002 -0.00032 -0.00191 0.00077 0.00076 -0.00085 -0.00013 -0.00016 -0.00012 -0.00090 -0.00052 0.00001 -0.00123 0.00012 -0.00503 0.00266 -0.00483 0.00285 -0.00555 -0.00679 -0.00546 -0.00670 -0.00216 0.00015 -0.00206 0.00024 -0.00105 0.00125 -0.00035 0.00195 -0.00168 -0.00251 -0.00367 -0.00450 -0.00246 0.00409 -0.00034 0.00621 -0.00143 -0.00167 -0.00179 0.00583 0.00559 0.00547 -0.00277 0.00509 0.00929 0.00928 -0.00794 0.00148 0.00171 0.00170 -0.00259 -0.00289 -0.00259 -0.00019 0.00033 0.00053 0.00085 -0.00079 -0.00023 0.00085 -0.00004 0.00012 -0.00029 -0.00147 0.00005 0.00011 -0.00174 0.00001 -0.00005 -0.00003 -0.00019 0.00001 0.00004 0.00005 -0.00000 -0.00109 0.00002 0.00005 -0.00010 -0.00008 -0.00008 0.00013 -0.00006 0.00158 -0.00033 -0.00166 0.00005 -0.00050 -0.00034 -0.00088 -0.00023 0.00462 0.00111 0.00024 -0.00068 -0.00140 0.00005 0.00075 -0.00041 0.00016 -0.00050 -0.00019 -0.00005 0.00010 -0.00006 0.00034 -0.00013 0.00119 -0.00118 -0.00002 -0.00032 -0.00191 0.00077 0.00075 -0.00085 -0.00013 -0.00016 -0.00012 -0.00090 -0.00052 0.00001 -0.00123 0.00012 -0.00502 0.00266 -0.00483 0.00285 -0.00555 -0.00679 -0.00546 -0.00670 -0.00216 0.00015 -0.00206 0.00024 -0.00105 0.00125 -0.00035 0.00195 -0.00168 -0.00251 -0.00367 -0.00450 -0.00247 0.00409 -0.00034 0.00622 -0.00143 -0.00167 -0.00179 0.00583 0.00559 0.00547 -0.00277 0.00508 0.00929 0.00928 -0.00793 0.00148 0.00171 0.00170 -0.00258 -0.00289 -0.00259 1.93470 1.94263 1.95169 2.89871 2.84017 1.87270 3.18370 1.83323 1.85177 3.05752 2.79194 1.81525 2.76637 3.42687 1.81913 1.81655 1.84420 3.35121 1.81618 1.89804 1.83991 1.81731 3.42838 2.68007 2.66962 2.67209 1.90867 1.87536 1.89445 1.80314 1.82950 2.01702 2.14793 2.10927 1.97942 1.93834 2.00854 1.85036 2.15886 1.96988 1.85928 2.13244 1.91584 1.89000 1.77072 2.11663 1.84756 2.89272 1.93831 1.93287 1.86244 1.89901 1.90255 1.92850 1.97556 2.11723 3.11797 3.09383 3.05963 3.08721 2.87754 2.96787 2.95434 3.21394 3.24284 3.10539 3.21322 3.28052 3.19919 3.16893 2.09655 -0.69810 -2.15149 1.33704 -2.25882 -0.17054 -0.21754 1.87074 -2.54561 1.49666 1.73132 -0.50961 -0.48809 -2.85333 1.44874 -0.91650 0.23853 -1.74128 -1.64619 2.65718 -1.82900 0.43892 2.28805 -1.72721 1.78012 -2.39104 -0.29131 -1.04789 1.06414 -3.11932 0.25567 2.62078 -0.05752 2.16706 0.62453 -1.40788 2.74347 0.63923 1.04477 -3.10329 -1.01511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.009045 0.002721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.613565e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.9187192984 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244638506 0.000000 1.023897 0.000000 1.027823 1.674106 0.000000 3.032315 2.104063 3.673000 0.000000 3.984551 4.260822 3.308178 5.284560 0.000000 3.702208 3.820592 3.237798 4.540199 0.970122 0.000000 2.508314 2.950856 2.982878 3.781007 3.943783 3.437551 0.000000 1.032510 1.657906 1.672498 3.157704 3.808347 3.421911 1.478207 0.000000 4.379485 4.800817 3.770914 5.865707 0.979852 1.529421 3.863868 4.018594 0.000000 3.161146 3.673538 3.711985 4.447556 4.760899 4.309791 0.960562 2.158982 4.549954 0.000000 2.555685 1.533482 3.074774 0.991110 5.034478 4.425346 3.961110 2.992755 5.699092 4.688097 0.000000 3.099009 2.128873 3.345258 1.560744 4.815751 4.223094 4.510977 3.574062 5.590668 5.329557 0.962637 0.000000 4.196230 3.476759 4.906590 1.684288 5.951202 5.064259 3.926555 3.926538 6.367204 4.411631 2.673014 3.082762 0.000000 4.822481 4.130091 5.629362 2.354760 6.864082 5.982347 4.477377 4.539633 7.237900 4.799275 3.316920 3.822846 0.961304 0.000000 4.109947 3.583347 4.789060 2.250179 5.520840 4.614425 3.283937 3.615569 5.810370 3.726202 3.156581 3.575237 0.975925 1.552390 0.000000 2.527678 2.991953 1.503373 4.777660 2.611439 2.948356 4.017557 2.997614 3.176426 4.782346 4.121588 4.074047 6.019655 6.836040 5.870188 0.000000 3.173946 3.774050 2.173581 5.669826 3.135150 3.666585 4.623639 3.640587 3.538999 5.284059 4.980466 4.964637 6.925053 7.715496 6.755926 0.961076 0.000000 2.992263 3.400245 2.072275 4.927597 1.618123 2.087545 3.871918 3.176322 2.224380 4.683107 4.418012 4.286639 5.974304 6.845017 5.711557 1.004379 1.593165 0.000000 5.235535 5.800991 4.845969 6.801296 2.765904 2.975044 3.893094 4.582754 1.814347 4.243133 6.805284 6.879786 6.976653 7.732152 6.229092 4.570254 4.801191 3.767402 0.000000 4.938022 5.440375 4.731669 6.246954 3.018223 2.914554 3.228983 4.155219 2.222341 3.531646 6.370908 6.519168 6.248322 6.955380 5.443185 4.745769 5.117232 3.998249 0.973614 0.000000 6.175806 6.702232 5.781196 7.581276 3.401506 3.616520 4.731316 5.508074 2.455499 5.028505 7.633050 7.660835 7.643786 8.392720 6.859327 5.430415 5.635746 4.575167 0.961678 1.544070 0.000000 3.459639 3.582352 3.797443 3.762267 3.697733 2.954073 1.463845 2.558729 3.620475 2.045541 4.161558 4.508813 3.499334 4.148654 2.670598 4.579288 5.308622 4.164060 3.640697 2.821127 4.309392 0.000000 4.237027 4.119801 4.798992 3.612479 4.981845 4.139206 2.376293 3.395081 4.973516 2.631478 4.301580 4.728563 2.738928 3.173492 1.773484 5.762647 6.547306 5.430312 4.928771 4.035183 5.488724 1.418222 0.000000 4.567088 4.847983 4.717889 5.148955 3.781934 3.204813 2.367208 3.635231 3.367099 2.624169 5.520424 5.786080 4.780638 5.386816 3.882280 5.211640 5.811342 4.610789 2.768898 1.814796 3.237928 1.412675 2.301932 0.000000 3.228480 3.126346 3.334156 3.237647 2.819770 1.914053 2.309192 2.656730 3.076741 3.173524 3.494030 3.565825 3.337927 4.202049 2.751866 3.868172 4.716744 3.367225 3.761540 3.181094 4.432924 1.414062 2.305647 2.322610 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7585,1.8124,1.264;1.5355,1.8294,.5973;-.0352,2.3375,.8758;3.0003,.8036,-.5114;-2.2155,1.126,-1.2973;-1.4367,.5667,-1.4444;.0662,-.5933,1.4213;.4737,.8271,1.3826;-2.8483,.5206,-.8577;.0686,-1.1189,2.2254;2.6995,1.7411,-.3971;2.5071,2.0682,-1.2818;3.3716,-.83,-.6849;4.1497,-1.2404,-.2972;2.6174,-1.4134,-.4767;-1.1777,3.0175,.174;-1.8202,3.5558,.644;-1.6761,2.3522,-.3898;-3.5662,-.877,.0495;-2.7867,-1.4472,.1731;-4.2406,-1.4363,-.3467;.0339,-1.3986,.1993;1.1683,-2.2458,.1169;-1.1328,-2.1939,.1548;.0569,-.4919,-.8856; 0.7477064 0.5795387 0.3895129 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029163755389 -860.029163755 1 8.574169612780e+02 -3.644582295192e+03 1.125241914711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 8.69D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D+00 1.65D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.21D-02 1.34D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.84D-05 8.23D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.44D-07 3.42D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.50D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.16D-13 2.44D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.956 -0.550 78.841 -0.719 -1.053 66.554 90.479 -1.057 90.856 -0.465 -1.921 83.185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3986.600S Mon Apr 24 23:37:20 2023 -24.64547 -24.64322 -24.64295 -19.18711 -19.15158 -19.14829 -19.14528 -19.13843 -19.13529 -19.12279 -6.85950 -1.20000 -1.15769 -1.15557 -1.09421 -1.04507 -1.03839 -1.02892 -1.02626 -1.02243 -1.00802 -0.59928 -0.59522 -0.58612 -0.56586 -0.56439 -0.56085 -0.55175 -0.53629 -0.52305 -0.50395 -0.49911 -0.46533 -0.44390 -0.43190 -0.42174 -0.41797 -0.41485 -0.40645 -0.40136 -0.39449 -0.38736 -0.37906 -0.37082 -0.36870 -0.35153 -0.34835 -0.34059 -0.33388 -0.32808 -0.32077 -0.01649 0.00577 0.01313 0.02462 0.03973 0.05820 0.06916 0.08870 0.09470 0.10438 0.10762 0.11150 0.12282 0.13627 0.13932 0.14259 0.14491 0.15450 0.16068 0.16945 0.17605 0.17709 0.18725 0.19089 0.19600 0.20551 0.21051 0.21442 0.22236 0.22430 0.23453 0.24212 0.24720 0.25034 0.26152 0.26737 0.27610 0.27782 0.28336 0.28826 0.29759 0.30009 0.30193 0.31033 0.31834 0.32730 0.33085 0.33846 0.34977 0.35323 0.35812 0.37474 0.38151 0.39313 0.41179 0.41840 0.44292 0.46618 0.46733 0.47598 0.49055 0.49609 0.50142 0.50701 0.52428 0.52811 0.54090 0.55362 0.55786 0.57186 0.57734 0.59410 0.59801 0.60861 0.62660 0.63733 0.64380 0.66468 0.69238 0.76516 0.90474 0.92273 0.94120 0.95298 0.96351 0.97307 0.97628 0.98523 0.99223 1.00184 1.00541 1.02060 1.02755 1.04498 1.05169 1.05764 1.07403 1.07809 1.09014 1.10165 1.10615 1.12872 1.17701 1.22227 1.23888 1.24851 1.26245 1.26658 1.28286 1.29070 1.30692 1.31820 1.32502 1.34703 1.35843 1.37191 1.37203 1.37937 1.38533 1.39809 1.40613 1.41573 1.42143 1.43218 1.43592 1.45021 1.45386 1.47284 1.48732 1.49690 1.50668 1.51058 1.54896 1.55696 1.57480 1.60274 1.60877 1.61740 1.62835 1.66138 1.67855 1.68326 1.69954 1.73014 1.75783 1.76660 1.82119 1.86507 1.90011 1.91352 1.99288 2.00276 2.01075 2.03027 2.04175 2.06383 2.08780 2.14695 2.18657 2.19908 2.23093 2.24660 2.27282 2.28371 2.30978 2.34185 2.35718 2.37906 2.39269 2.45424 2.48120 2.49148 2.50554 2.52893 2.61214 2.63527 2.67439 2.69576 2.70925 2.71813 2.75393 2.75765 2.79655 2.85252 3.05595 3.08751 3.09479 3.11477 3.12605 3.13754 3.13909 3.14746 3.15201 3.16364 3.17642 3.21679 3.23121 3.26348 3.28232 3.28641 3.29646 3.31417 3.31509 3.35670 3.50098 3.59738 3.66747 3.68016 3.70861 3.72113 3.73527 3.78613 3.79834 3.80843 3.81511 3.82955 3.83872 3.85189 3.85907 3.86832 3.88693 3.89220 3.90492 3.91327 3.93043 3.93383 3.96015 3.97212 4.09120 4.22829 4.25413 4.37345 4.64966 4.67227 4.94173 4.95552 4.96954 4.97657 5.00595 5.04580 5.09472 5.24444 5.32757 5.36988 5.37649 5.39862 5.42646 5.54578 5.63552 5.64053 5.65052 5.65431 5.67492 5.76704 5.80799 6.33414 6.34056 6.41100 6.41548 6.43167 6.46772 6.53771 6.64553 6.69663 14.54572 49.84760 49.86578 49.87787 49.88387 49.90945 49.92950 49.93549 66.82795 66.85364 66.86552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665615 0.491217 0.471843 0.433003 -0.635014 0.273845 -0.845985 0.516340 0.379693 0.290180 -0.667248 0.265775 -0.647523 0.282859 0.330322 -0.724320 0.292467 0.444144 -0.612522 0.300311 0.273675 0.968695 -0.357113 -0.406550 -0.452480 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.813785 0.018524 -0.555805 0.031530 -0.034342 0.012292 -0.038535 0.968695 -0.357113 -0.406550 -0.452480 -0.00000 1.61776452e-01 5.33051341e-01 7.26343942e-01 8.09563269e+01 -5.50244258e-01 7.88405182e+01 -7.19009997e-01 -1.05257412e+00 6.65535228e+01 -5.7279 -4.4432 -0.0014 -0.0004 0.0005 3.2721 24.6686 31.6276 41.6219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6563 31.6137 41.6207 46.4278 56.9930 69.8942 76.7297 86.5074 116.6926 145.0240 162.3087 193.9979 197.9196 208.5662 224.1157 240.7463 260.3087 274.6839 281.7276 301.7571 329.6600 350.9246 357.3093 362.9822 379.4490 391.0345 420.1542 484.3753 498.7727 508.8396 518.0411 522.7058 559.3991 643.5359 661.3366 730.7431 750.0120 780.1548 841.0275 880.4858 953.6950 970.2811 987.5880 1017.1675 1034.4441 1081.5764 1190.5181 1405.8300 1643.8669 1646.5156 1671.4182 1685.0509 1722.0771 1751.3274 1799.3533 2538.5405 2628.0522 2858.1495 3081.2100 3324.9223 3537.7346 3619.5113 3663.3456 3743.1388 3869.3738 3886.6283 3888.2637 3888.6362 3891.5446 6.2485 4.8538 8.4205 5.8830 9.7882 4.2457 8.5739 6.8805 6.1216 5.9126 5.9488 4.2614 1.2279 3.1944 1.3353 1.2109 3.2663 2.5787 1.9906 5.1394 1.1704 1.8377 3.7639 2.0528 3.9103 3.4766 1.4331 1.5258 2.3211 8.2636 1.5830 2.4139 1.1089 1.0849 1.0822 1.0809 9.3572 1.0541 1.0417 1.3353 1.1043 1.4261 1.1202 5.9689 8.2508 1.3557 1.6313 1.0919 1.0780 1.0821 1.0659 1.0697 1.0707 1.0446 1.0370 1.1249 1.1129 1.0285 1.0695 1.0653 1.0622 1.0589 1.0568 1.0664 1.0662 1.0705 1.0662 1.0664 1.0696 0.0022 0.0029 0.0086 0.0075 0.0187 0.0122 0.0297 0.0303 0.0491 0.0733 0.0923 0.0945 0.0283 0.0819 0.0395 0.0413 0.1304 0.1146 0.0931 0.2757 0.0749 0.1333 0.2831 0.1594 0.3317 0.3132 0.1491 0.2109 0.3402 1.2606 0.2503 0.3886 0.2045 0.2647 0.2789 0.3401 3.1012 0.3780 0.4341 0.6099 0.5918 0.7910 0.6437 3.6386 5.2019 0.9344 1.3623 1.2714 1.7164 1.7283 1.7544 1.7895 1.8707 1.8877 1.9781 4.2712 4.5288 4.9501 5.9825 6.9391 7.8325 8.1734 8.3558 8.8035 9.4050 9.5273 9.4972 9.5008 9.5439 1.0394 2.6151 1.6658 6.0290 2.6879 2.0306 1.5946 0.4725 3.1748 2.9075 4.2085 12.5208 115.6343 4.9879 98.1963 97.7206 83.6008 11.1965 122.1095 37.7559 103.6178 92.5124 30.4634 38.2408 84.1744 17.1259 32.2513 4.0443 25.8764 8.4445 44.2588 21.9129 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0.000002570 -0.000010081 -0.000017428 0.000043187 0.000024167 -0.000010610 -0.000051829 -0.000052764 -0.000025124 -0.000020016 -0.000004677 -0.000017689 -0.000009711 -0.000014405 0.000014543 -0.000017683 -0.000001000 0.000008901 -0.000004884 -0.000001239 -0.000006512 0.000000258 0.000046337 0.000009949 -0.000008163 -0.000023179 -0.000012666 -0.000007897 -0.000018353 0.000008905 -0.000002964 0.000006126 0.000003439 -0.000004039 0.000001410 0.000004330 -0.000003963 0.000000643 0.000000405 0.000006740 0.000015284 0.000025344 0.000000299 -0.000027616 -0.000001472 0.000006112 0.000000880 -0.000001985 -0.000008538 0.000016377 0.000021496 -0.000003813 0.000001497 0.000001515 -0.000004856 0.000006157 -0.000019528 0.000007921 -0.000002441 -0.000006377 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF124 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.9187192984 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244638506 0.000000 1.023897 0.000000 1.027823 1.674106 0.000000 3.032315 2.104063 3.673000 0.000000 3.984551 4.260822 3.308178 5.284560 0.000000 3.702208 3.820592 3.237798 4.540199 0.970122 0.000000 2.508314 2.950856 2.982878 3.781007 3.943783 3.437551 0.000000 1.032510 1.657906 1.672498 3.157704 3.808347 3.421911 1.478207 0.000000 4.379485 4.800817 3.770914 5.865707 0.979852 1.529421 3.863868 4.018594 0.000000 3.161146 3.673538 3.711985 4.447556 4.760899 4.309791 0.960562 2.158982 4.549954 0.000000 2.555685 1.533482 3.074774 0.991110 5.034478 4.425346 3.961110 2.992755 5.699092 4.688097 0.000000 3.099009 2.128873 3.345258 1.560744 4.815751 4.223094 4.510977 3.574062 5.590668 5.329557 0.962637 0.000000 4.196230 3.476759 4.906590 1.684288 5.951202 5.064259 3.926555 3.926538 6.367204 4.411631 2.673014 3.082762 0.000000 4.822481 4.130091 5.629362 2.354760 6.864082 5.982347 4.477377 4.539633 7.237900 4.799275 3.316920 3.822846 0.961304 0.000000 4.109947 3.583347 4.789060 2.250179 5.520840 4.614425 3.283937 3.615569 5.810370 3.726202 3.156581 3.575237 0.975925 1.552390 0.000000 2.527678 2.991953 1.503373 4.777660 2.611439 2.948356 4.017557 2.997614 3.176426 4.782346 4.121588 4.074047 6.019655 6.836040 5.870188 0.000000 3.173946 3.774050 2.173581 5.669826 3.135150 3.666585 4.623639 3.640587 3.538999 5.284059 4.980466 4.964637 6.925053 7.715496 6.755926 0.961076 0.000000 2.992263 3.400245 2.072275 4.927597 1.618123 2.087545 3.871918 3.176322 2.224380 4.683107 4.418012 4.286639 5.974304 6.845017 5.711557 1.004379 1.593165 0.000000 5.235535 5.800991 4.845969 6.801296 2.765904 2.975044 3.893094 4.582754 1.814347 4.243133 6.805284 6.879786 6.976653 7.732152 6.229092 4.570254 4.801191 3.767402 0.000000 4.938022 5.440375 4.731669 6.246954 3.018223 2.914554 3.228983 4.155219 2.222341 3.531646 6.370908 6.519168 6.248322 6.955380 5.443185 4.745769 5.117232 3.998249 0.973614 0.000000 6.175806 6.702232 5.781196 7.581276 3.401506 3.616520 4.731316 5.508074 2.455499 5.028505 7.633050 7.660835 7.643786 8.392720 6.859327 5.430415 5.635746 4.575167 0.961678 1.544070 0.000000 3.459639 3.582352 3.797443 3.762267 3.697733 2.954073 1.463845 2.558729 3.620475 2.045541 4.161558 4.508813 3.499334 4.148654 2.670598 4.579288 5.308622 4.164060 3.640697 2.821127 4.309392 0.000000 4.237027 4.119801 4.798992 3.612479 4.981845 4.139206 2.376293 3.395081 4.973516 2.631478 4.301580 4.728563 2.738928 3.173492 1.773484 5.762647 6.547306 5.430312 4.928771 4.035183 5.488724 1.418222 0.000000 4.567088 4.847983 4.717889 5.148955 3.781934 3.204813 2.367208 3.635231 3.367099 2.624169 5.520424 5.786080 4.780638 5.386816 3.882280 5.211640 5.811342 4.610789 2.768898 1.814796 3.237928 1.412675 2.301932 0.000000 3.228480 3.126346 3.334156 3.237647 2.819770 1.914053 2.309192 2.656730 3.076741 3.173524 3.494030 3.565825 3.337927 4.202049 2.751866 3.868172 4.716744 3.367225 3.761540 3.181094 4.432924 1.414062 2.305647 2.322610 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7585,1.8124,1.264;1.5355,1.8294,.5973;-.0352,2.3375,.8758;3.0003,.8036,-.5114;-2.2155,1.126,-1.2973;-1.4367,.5667,-1.4444;.0662,-.5933,1.4213;.4737,.8271,1.3826;-2.8483,.5206,-.8577;.0686,-1.1189,2.2254;2.6995,1.7411,-.3971;2.5071,2.0682,-1.2818;3.3716,-.83,-.6849;4.1497,-1.2404,-.2972;2.6174,-1.4134,-.4767;-1.1777,3.0175,.174;-1.8202,3.5558,.644;-1.6761,2.3522,-.3898;-3.5662,-.877,.0495;-2.7867,-1.4472,.1731;-4.2406,-1.4363,-.3467;.0339,-1.3986,.1993;1.1683,-2.2458,.1169;-1.1328,-2.1939,.1548;.0569,-.4919,-.8856; 0.7477064 0.5795387 0.3895129 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029163755352 -860.029163755 1 8.574169520518e+02 -3.644582293144e+03 1.125241921889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT48.800S Mon Apr 24 23:37:26 2023 -24.64547 -24.64322 -24.64295 -19.18711 -19.15158 -19.14829 -19.14528 -19.13843 -19.13529 -19.12279 -6.85950 -1.20000 -1.15769 -1.15557 -1.09421 -1.04507 -1.03839 -1.02892 -1.02626 -1.02243 -1.00802 -0.59928 -0.59522 -0.58612 -0.56586 -0.56439 -0.56085 -0.55175 -0.53629 -0.52305 -0.50395 -0.49911 -0.46533 -0.44390 -0.43190 -0.42174 -0.41797 -0.41485 -0.40645 -0.40136 -0.39449 -0.38736 -0.37906 -0.37082 -0.36870 -0.35153 -0.34835 -0.34059 -0.33388 -0.32808 -0.32077 -0.01649 0.00577 0.01313 0.02462 0.03973 0.05820 0.06916 0.08870 0.09470 0.10438 0.10762 0.11150 0.12282 0.13627 0.13932 0.14259 0.14491 0.15450 0.16068 0.16945 0.17605 0.17709 0.18725 0.19089 0.19600 0.20551 0.21051 0.21442 0.22236 0.22430 0.23453 0.24212 0.24720 0.25034 0.26152 0.26737 0.27610 0.27782 0.28336 0.28827 0.29759 0.30009 0.30193 0.31033 0.31834 0.32730 0.33085 0.33846 0.34977 0.35323 0.35812 0.37474 0.38151 0.39313 0.41179 0.41840 0.44292 0.46618 0.46733 0.47598 0.49055 0.49609 0.50142 0.50701 0.52428 0.52811 0.54090 0.55362 0.55786 0.57186 0.57734 0.59410 0.59801 0.60861 0.62660 0.63733 0.64380 0.66468 0.69238 0.76516 0.90474 0.92273 0.94120 0.95298 0.96351 0.97307 0.97628 0.98523 0.99223 1.00184 1.00541 1.02060 1.02755 1.04498 1.05169 1.05764 1.07403 1.07809 1.09014 1.10165 1.10615 1.12872 1.17701 1.22227 1.23888 1.24851 1.26245 1.26658 1.28286 1.29070 1.30692 1.31820 1.32502 1.34703 1.35843 1.37191 1.37203 1.37937 1.38533 1.39809 1.40613 1.41573 1.42143 1.43218 1.43592 1.45021 1.45386 1.47284 1.48732 1.49690 1.50668 1.51058 1.54896 1.55696 1.57480 1.60274 1.60877 1.61740 1.62835 1.66138 1.67855 1.68326 1.69954 1.73014 1.75783 1.76660 1.82119 1.86507 1.90011 1.91352 1.99288 2.00276 2.01075 2.03027 2.04175 2.06383 2.08780 2.14695 2.18657 2.19908 2.23093 2.24660 2.27282 2.28371 2.30978 2.34185 2.35718 2.37906 2.39269 2.45424 2.48120 2.49148 2.50554 2.52893 2.61214 2.63527 2.67439 2.69576 2.70925 2.71813 2.75393 2.75765 2.79655 2.85252 3.05595 3.08751 3.09479 3.11477 3.12605 3.13754 3.13909 3.14746 3.15201 3.16364 3.17642 3.21679 3.23121 3.26348 3.28232 3.28641 3.29646 3.31417 3.31509 3.35670 3.50098 3.59738 3.66747 3.68016 3.70861 3.72113 3.73527 3.78613 3.79834 3.80843 3.81511 3.82955 3.83872 3.85189 3.85907 3.86832 3.88693 3.89220 3.90492 3.91327 3.93043 3.93383 3.96015 3.97212 4.09120 4.22829 4.25413 4.37345 4.64966 4.67227 4.94173 4.95552 4.96954 4.97657 5.00595 5.04580 5.09472 5.24444 5.32757 5.36988 5.37649 5.39862 5.42646 5.54578 5.63552 5.64053 5.65052 5.65431 5.67492 5.76704 5.80799 6.33414 6.34056 6.41100 6.41548 6.43167 6.46772 6.53771 6.64553 6.69663 14.54572 49.84760 49.86578 49.87787 49.88387 49.90945 49.92950 49.93549 66.82795 66.85364 66.86552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665615 0.491217 0.471843 0.433003 -0.635015 0.273845 -0.845985 0.516340 0.379693 0.290180 -0.667248 0.265775 -0.647523 0.282859 0.330322 -0.724319 0.292467 0.444144 -0.612522 0.300311 0.273675 0.968695 -0.357113 -0.406550 -0.452479 0.00000 0.4112 1.3549 1.8462 2.3266 -55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318 7.3779 -3.9039 -3.4739 -1.9565 -0.9922 -0.7318 4.1874 24.6048 12.6787 -22.7299 -38.8260 -7.4533 6.6813 -7.0246 8.2704 -26.4923 -1337.2763 -1170.3227 -307.6221 -29.6308 62.7656 -65.6181 37.6077 -18.7351 -27.6617 -380.9014 -370.8081 -237.9116 20.7374 -47.1784 22.0101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF124 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0291638 RMSD=1.979e-09 Dipole=-0.183163,0.8465238,0.2962092 Quadrupole=-2.2029343,-2.6887728,4.8917072,-0.1994765,0.0590028,-2.738378 PG=C01 [X(B1F3H14O7)] 0 0.3040182 2.1053887478 1.0135954947 0 0.8647102308 1.5777057912 1.6885333438 0 0.8902001954 2.3597702127 0.2085481047 0 1.1139578776 -0.1144223317 2.91395565 0 1.5822422243 0.3532821367 -2.3289956163 0 1.3739139154 -0.2708247863 -1.6160957144 0 -1.4426738052 0.5009724199 0.1971669381 0 -0.4520698499 1.4834300534 0.6856104309 0 0.8135269861 0.2727566157 -2.9312432042 0 -2.3914925813 0.6264556244 0.2788708563 0 1.6264746509 0.704607595 2.6930142038 0 2.4929423405 0.404942507 2.3995785122 0 0.1917934094 -1.5036813901 3.1514375292 0 -0.3194145576 -1.670184255 3.9483367216 0 -0.3967073282 -1.7003462292 2.3981651326 0 1.7912045096 2.5766202893 -0.9752165124 0 1.7522947264 3.3746229266 -1.5093930739 0 1.7438960942 1.7835017901 -1.5896288807 0 -0.833104261 -0.0873879511 -3.6026271955 0 -1.2514639929 -0.544740929 -2.8518087443 0 -0.9474968093 -0.6680479336 -4.3606331874 0 -1.0588852632 -0.8883708184 -0.0583183373 0 -1.4825649574 -1.7365145801 0.9964339782 0 -1.6238968611 -1.3492413818 -1.2682817901 0 0.3531409977 -0.9133938441 -0.1299168628 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF124 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.9187192984 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244638506 0.000000 1.023897 0.000000 1.027823 1.674106 0.000000 3.032315 2.104063 3.673000 0.000000 3.984551 4.260822 3.308178 5.284560 0.000000 3.702208 3.820592 3.237798 4.540199 0.970122 0.000000 2.508314 2.950856 2.982878 3.781007 3.943783 3.437551 0.000000 1.032510 1.657906 1.672498 3.157704 3.808347 3.421911 1.478207 0.000000 4.379485 4.800817 3.770914 5.865707 0.979852 1.529421 3.863868 4.018594 0.000000 3.161146 3.673538 3.711985 4.447556 4.760899 4.309791 0.960562 2.158982 4.549954 0.000000 2.555685 1.533482 3.074774 0.991110 5.034478 4.425346 3.961110 2.992755 5.699092 4.688097 0.000000 3.099009 2.128873 3.345258 1.560744 4.815751 4.223094 4.510977 3.574062 5.590668 5.329557 0.962637 0.000000 4.196230 3.476759 4.906590 1.684288 5.951202 5.064259 3.926555 3.926538 6.367204 4.411631 2.673014 3.082762 0.000000 4.822481 4.130091 5.629362 2.354760 6.864082 5.982347 4.477377 4.539633 7.237900 4.799275 3.316920 3.822846 0.961304 0.000000 4.109947 3.583347 4.789060 2.250179 5.520840 4.614425 3.283937 3.615569 5.810370 3.726202 3.156581 3.575237 0.975925 1.552390 0.000000 2.527678 2.991953 1.503373 4.777660 2.611439 2.948356 4.017557 2.997614 3.176426 4.782346 4.121588 4.074047 6.019655 6.836040 5.870188 0.000000 3.173946 3.774050 2.173581 5.669826 3.135150 3.666585 4.623639 3.640587 3.538999 5.284059 4.980466 4.964637 6.925053 7.715496 6.755926 0.961076 0.000000 2.992263 3.400245 2.072275 4.927597 1.618123 2.087545 3.871918 3.176322 2.224380 4.683107 4.418012 4.286639 5.974304 6.845017 5.711557 1.004379 1.593165 0.000000 5.235535 5.800991 4.845969 6.801296 2.765904 2.975044 3.893094 4.582754 1.814347 4.243133 6.805284 6.879786 6.976653 7.732152 6.229092 4.570254 4.801191 3.767402 0.000000 4.938022 5.440375 4.731669 6.246954 3.018223 2.914554 3.228983 4.155219 2.222341 3.531646 6.370908 6.519168 6.248322 6.955380 5.443185 4.745769 5.117232 3.998249 0.973614 0.000000 6.175806 6.702232 5.781196 7.581276 3.401506 3.616520 4.731316 5.508074 2.455499 5.028505 7.633050 7.660835 7.643786 8.392720 6.859327 5.430415 5.635746 4.575167 0.961678 1.544070 0.000000 3.459639 3.582352 3.797443 3.762267 3.697733 2.954073 1.463845 2.558729 3.620475 2.045541 4.161558 4.508813 3.499334 4.148654 2.670598 4.579288 5.308622 4.164060 3.640697 2.821127 4.309392 0.000000 4.237027 4.119801 4.798992 3.612479 4.981845 4.139206 2.376293 3.395081 4.973516 2.631478 4.301580 4.728563 2.738928 3.173492 1.773484 5.762647 6.547306 5.430312 4.928771 4.035183 5.488724 1.418222 0.000000 4.567088 4.847983 4.717889 5.148955 3.781934 3.204813 2.367208 3.635231 3.367099 2.624169 5.520424 5.786080 4.780638 5.386816 3.882280 5.211640 5.811342 4.610789 2.768898 1.814796 3.237928 1.412675 2.301932 0.000000 3.228480 3.126346 3.334156 3.237647 2.819770 1.914053 2.309192 2.656730 3.076741 3.173524 3.494030 3.565825 3.337927 4.202049 2.751866 3.868172 4.716744 3.367225 3.761540 3.181094 4.432924 1.414062 2.305647 2.322610 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7585,1.8124,1.264;1.5355,1.8294,.5973;-.0352,2.3375,.8758;3.0003,.8036,-.5114;-2.2155,1.126,-1.2973;-1.4367,.5667,-1.4444;.0662,-.5933,1.4213;.4737,.8271,1.3826;-2.8483,.5206,-.8577;.0686,-1.1189,2.2254;2.6995,1.7411,-.3971;2.5071,2.0682,-1.2818;3.3716,-.83,-.6849;4.1497,-1.2404,-.2972;2.6174,-1.4134,-.4767;-1.1777,3.0175,.174;-1.8202,3.5558,.644;-1.6761,2.3522,-.3898;-3.5662,-.877,.0495;-2.7867,-1.4472,.1731;-4.2406,-1.4363,-.3467;.0339,-1.3986,.1993;1.1683,-2.2458,.1169;-1.1328,-2.1939,.1548;.0569,-.4919,-.8856; 0.7477064 0.5795387 0.3895129 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029163755351 -860.029163755 1 8.574169520518e+02 -3.644582293144e+03 1.125241921889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5523 164.17 0.0256 0.000 51 52 0.66872 51 53 -0.15110 51 54 0.13256 -859.751620397 2 Singlet-A 7.6705 161.64 0.0119 0.000 49 52 0.64891 49 54 -0.16393 50 52 0.17442 3 Singlet-A 7.7243 160.51 0.0399 0.000 49 52 -0.18579 50 52 0.58100 50 53 -0.30144 50 55 -0.14192 4 Singlet-A 7.9146 156.65 0.0369 0.000 48 52 0.62085 48 53 0.30045 5 Singlet-A 8.1460 152.20 0.0468 0.000 46 52 -0.16694 46 53 -0.12830 47 52 0.61847 47 53 0.13720 47 54 0.15532 6 Singlet-A 8.2102 151.01 0.0107 0.000 50 52 -0.22143 50 53 -0.26662 50 55 -0.17789 51 52 0.16967 51 53 0.52189 51 54 -0.12327 7 Singlet-A 8.2574 150.15 0.0637 0.000 46 52 0.50272 46 54 0.15788 47 52 0.11568 47 53 -0.12072 50 53 -0.18916 50 55 -0.12270 51 53 -0.28942 51 55 -0.12514 8 Singlet-A 8.2677 149.96 0.0088 0.000 46 52 0.27246 50 52 0.26598 50 53 0.39801 50 55 0.19718 51 53 0.26993 51 54 -0.14781 9 Singlet-A 8.4129 147.37 0.0152 0.000 46 52 0.17811 51 53 0.14951 51 54 0.63390 51 55 0.11449 10 Singlet-A 8.5198 145.52 0.0033 0.000 49 52 0.16607 49 53 0.53694 49 54 0.39948 49 55 -0.10291 11 Singlet-A 8.6216 143.81 0.0085 0.000 45 52 0.15485 48 53 0.15711 49 53 -0.40046 49 54 0.47654 12 Singlet-A 8.6322 143.63 0.0112 0.000 45 52 0.12050 48 52 -0.30259 48 53 0.51412 48 55 -0.14207 48 56 -0.14537 49 53 0.16510 49 54 -0.17223 13 Singlet-A 8.6692 143.02 0.0027 0.000 45 52 -0.11364 46 52 0.11024 51 53 -0.10051 51 54 -0.14375 51 55 0.61711 51 56 -0.12982 14 Singlet-A 8.6896 142.68 0.0037 0.000 50 54 0.67146 15 Singlet-A 8.7321 141.99 0.0140 0.000 44 52 0.10052 45 52 0.62558 48 53 -0.13113 50 54 -0.13304 51 55 0.14342 16 Singlet-A 8.8307 140.40 0.0155 0.000 44 52 0.64272 45 52 -0.13462 48 54 0.13554 17 Singlet-A 8.8487 140.12 0.0050 0.000 50 53 -0.33500 50 55 0.57552 18 Singlet-A 8.9077 139.19 0.0039 0.000 44 52 -0.16846 46 52 0.15465 46 53 -0.11467 46 54 -0.12071 47 52 -0.16084 47 53 0.31627 47 54 0.15678 47 56 0.10215 48 53 0.10974 48 54 0.43984 48 56 0.16013 19 Singlet-A 8.9434 138.63 0.0068 0.000 46 52 0.20907 46 53 0.21631 46 54 -0.24389 46 55 -0.13799 46 56 0.17051 47 52 0.11229 47 53 0.30037 47 54 -0.22789 47 55 -0.13831 47 56 0.11972 48 54 -0.17593 50 55 -0.15652 51 55 -0.13518 20 Singlet-A 8.9723 138.19 0.0034 0.000 46 53 0.23920 46 56 0.10723 47 52 0.16863 47 53 -0.28617 47 54 -0.29161 48 54 0.43658 PT3240.500S Mon Apr 24 23:44:12 2023 -24.64547 -24.64322 -24.64295 -19.18711 -19.15158 -19.14829 -19.14528 -19.13843 -19.13529 -19.12279 -6.85950 -1.20000 -1.15769 -1.15557 -1.09421 -1.04507 -1.03839 -1.02892 -1.02626 -1.02243 -1.00802 -0.59928 -0.59522 -0.58612 -0.56586 -0.56439 -0.56085 -0.55175 -0.53629 -0.52305 -0.50395 -0.49911 -0.46533 -0.44390 -0.43190 -0.42174 -0.41797 -0.41485 -0.40645 -0.40136 -0.39449 -0.38736 -0.37906 -0.37082 -0.36870 -0.35153 -0.34835 -0.34059 -0.33388 -0.32808 -0.32077 -0.01649 0.00577 0.01313 0.02462 0.03973 0.05820 0.06916 0.08870 0.09470 0.10438 0.10762 0.11150 0.12282 0.13627 0.13932 0.14259 0.14491 0.15450 0.16068 0.16945 0.17605 0.17709 0.18725 0.19089 0.19600 0.20551 0.21051 0.21442 0.22236 0.22430 0.23453 0.24212 0.24720 0.25034 0.26152 0.26737 0.27610 0.27782 0.28336 0.28827 0.29759 0.30009 0.30193 0.31033 0.31834 0.32730 0.33085 0.33846 0.34977 0.35323 0.35812 0.37474 0.38151 0.39313 0.41179 0.41840 0.44292 0.46618 0.46733 0.47598 0.49055 0.49609 0.50142 0.50701 0.52428 0.52811 0.54090 0.55362 0.55786 0.57186 0.57734 0.59410 0.59801 0.60861 0.62660 0.63733 0.64380 0.66468 0.69238 0.76516 0.90474 0.92273 0.94120 0.95298 0.96351 0.97307 0.97628 0.98523 0.99223 1.00184 1.00541 1.02060 1.02755 1.04498 1.05169 1.05764 1.07403 1.07809 1.09014 1.10165 1.10615 1.12872 1.17701 1.22227 1.23888 1.24851 1.26245 1.26658 1.28286 1.29070 1.30692 1.31820 1.32502 1.34703 1.35843 1.37191 1.37203 1.37937 1.38533 1.39809 1.40613 1.41573 1.42143 1.43218 1.43592 1.45021 1.45386 1.47284 1.48732 1.49690 1.50668 1.51058 1.54896 1.55696 1.57480 1.60274 1.60877 1.61740 1.62835 1.66138 1.67855 1.68326 1.69954 1.73014 1.75783 1.76660 1.82119 1.86507 1.90011 1.91352 1.99288 2.00276 2.01075 2.03027 2.04175 2.06383 2.08780 2.14695 2.18657 2.19908 2.23093 2.24660 2.27282 2.28371 2.30978 2.34185 2.35718 2.37906 2.39269 2.45424 2.48120 2.49148 2.50554 2.52893 2.61214 2.63527 2.67439 2.69576 2.70925 2.71813 2.75393 2.75765 2.79655 2.85252 3.05595 3.08751 3.09479 3.11477 3.12605 3.13754 3.13909 3.14746 3.15201 3.16364 3.17642 3.21679 3.23121 3.26348 3.28232 3.28641 3.29646 3.31417 3.31509 3.35670 3.50098 3.59738 3.66747 3.68016 3.70861 3.72113 3.73527 3.78613 3.79834 3.80843 3.81511 3.82955 3.83872 3.85189 3.85907 3.86832 3.88693 3.89220 3.90492 3.91327 3.93043 3.93383 3.96015 3.97212 4.09120 4.22829 4.25413 4.37345 4.64966 4.67227 4.94173 4.95552 4.96954 4.97657 5.00595 5.04580 5.09472 5.24444 5.32757 5.36988 5.37649 5.39862 5.42646 5.54578 5.63552 5.64053 5.65052 5.65431 5.67492 5.76704 5.80799 6.33414 6.34056 6.41100 6.41548 6.43167 6.46772 6.53771 6.64553 6.69663 14.54572 49.84760 49.86578 49.87787 49.88387 49.90945 49.92950 49.93549 66.82795 66.85364 66.86552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.665615 0.491217 0.471843 0.433003 -0.635015 0.273845 -0.845985 0.516340 0.379693 0.290180 -0.667248 0.265775 -0.647523 0.282859 0.330322 -0.724319 0.292467 0.444144 -0.612522 0.300311 0.273675 0.968695 -0.357113 -0.406550 -0.452479 0.00000 0.4112 1.3549 1.8462 2.3266 -55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318 7.3779 -3.9039 -3.4739 -1.9565 -0.9922 -0.7318 4.1874 24.6048 12.6787 -22.7299 -38.8260 -7.4533 6.6813 -7.0246 8.2704 -26.4923 -1337.2763 -1170.3227 -307.6221 -29.6308 62.7656 -65.6181 37.6077 -18.7351 -27.6617 -380.9014 -370.8081 -237.9116 20.7374 -47.1784 22.0101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF124 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0291638 RMSD=1.979e-09 PG=C01[X(B1F3H14O7)] 0 0.3040182 2.1053887478 1.0135954947 0 0.8647102308 1.5777057912 1.6885333438 0 0.8902001954 2.3597702127 0.2085481047 0 1.1139578776 -0.1144223317 2.91395565 0 1.5822422243 0.3532821367 -2.3289956163 0 1.3739139154 -0.2708247863 -1.6160957144 0 -1.4426738052 0.5009724199 0.1971669381 0 -0.4520698499 1.4834300534 0.6856104309 0 0.8135269861 0.2727566157 -2.9312432042 0 -2.3914925813 0.6264556244 0.2788708563 0 1.6264746509 0.704607595 2.6930142038 0 2.4929423405 0.404942507 2.3995785122 0 0.1917934094 -1.5036813901 3.1514375292 0 -0.3194145576 -1.670184255 3.9483367216 0 -0.3967073282 -1.7003462292 2.3981651326 0 1.7912045096 2.5766202893 -0.9752165124 0 1.7522947264 3.3746229266 -1.5093930739 0 1.7438960942 1.7835017901 -1.5896288807 0 -0.833104261 -0.0873879511 -3.6026271955 0 -1.2514639929 -0.544740929 -2.8518087443 0 -0.9474968093 -0.6680479336 -4.3606331874 0 -1.0588852632 -0.8883708184 -0.0583183373 0 -1.4825649574 -1.7365145801 0.9964339782 0 -1.6238968611 -1.3492413818 -1.2682817901 0 0.3531409977 -0.9133938441 -0.1299168628 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.304,2.1054,1.0136;.8647,1.5777,1.6885;.8902,2.3598,.2085;1.114,-.1144,2.914;1.5822,.3533,-2.329;1.3739,-.2708,-1.6161;-1.4427,.501,.1972;-.4521,1.4834,.6856;.8135,.2728,-2.9312;-2.3915,.6265,.2789;1.6265,.7046,2.693;2.4929,.4049,2.3996;.1918,-1.5037,3.1514;-.3194,-1.6702,3.9483;-.3967,-1.7003,2.3982;1.7912,2.5766,-.9752;1.7523,3.3746,-1.5094;1.7439,1.7835,-1.5896;-.8331,-.0874,-3.6026;-1.2515,-.5447,-2.8518;-.9475,-.668,-4.3606;-1.0589,-.8884,-.0583;-1.4826,-1.7365,.9964;-1.6239,-1.3492,-1.2683;.3531,-.9134,-.1299; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF124 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 801.9187192984 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0244638506 0.000000 1.023897 0.000000 1.027823 1.674106 0.000000 3.032315 2.104063 3.673000 0.000000 3.984551 4.260822 3.308178 5.284560 0.000000 3.702208 3.820592 3.237798 4.540199 0.970122 0.000000 2.508314 2.950856 2.982878 3.781007 3.943783 3.437551 0.000000 1.032510 1.657906 1.672498 3.157704 3.808347 3.421911 1.478207 0.000000 4.379485 4.800817 3.770914 5.865707 0.979852 1.529421 3.863868 4.018594 0.000000 3.161146 3.673538 3.711985 4.447556 4.760899 4.309791 0.960562 2.158982 4.549954 0.000000 2.555685 1.533482 3.074774 0.991110 5.034478 4.425346 3.961110 2.992755 5.699092 4.688097 0.000000 3.099009 2.128873 3.345258 1.560744 4.815751 4.223094 4.510977 3.574062 5.590668 5.329557 0.962637 0.000000 4.196230 3.476759 4.906590 1.684288 5.951202 5.064259 3.926555 3.926538 6.367204 4.411631 2.673014 3.082762 0.000000 4.822481 4.130091 5.629362 2.354760 6.864082 5.982347 4.477377 4.539633 7.237900 4.799275 3.316920 3.822846 0.961304 0.000000 4.109947 3.583347 4.789060 2.250179 5.520840 4.614425 3.283937 3.615569 5.810370 3.726202 3.156581 3.575237 0.975925 1.552390 0.000000 2.527678 2.991953 1.503373 4.777660 2.611439 2.948356 4.017557 2.997614 3.176426 4.782346 4.121588 4.074047 6.019655 6.836040 5.870188 0.000000 3.173946 3.774050 2.173581 5.669826 3.135150 3.666585 4.623639 3.640587 3.538999 5.284059 4.980466 4.964637 6.925053 7.715496 6.755926 0.961076 0.000000 2.992263 3.400245 2.072275 4.927597 1.618123 2.087545 3.871918 3.176322 2.224380 4.683107 4.418012 4.286639 5.974304 6.845017 5.711557 1.004379 1.593165 0.000000 5.235535 5.800991 4.845969 6.801296 2.765904 2.975044 3.893094 4.582754 1.814347 4.243133 6.805284 6.879786 6.976653 7.732152 6.229092 4.570254 4.801191 3.767402 0.000000 4.938022 5.440375 4.731669 6.246954 3.018223 2.914554 3.228983 4.155219 2.222341 3.531646 6.370908 6.519168 6.248322 6.955380 5.443185 4.745769 5.117232 3.998249 0.973614 0.000000 6.175806 6.702232 5.781196 7.581276 3.401506 3.616520 4.731316 5.508074 2.455499 5.028505 7.633050 7.660835 7.643786 8.392720 6.859327 5.430415 5.635746 4.575167 0.961678 1.544070 0.000000 3.459639 3.582352 3.797443 3.762267 3.697733 2.954073 1.463845 2.558729 3.620475 2.045541 4.161558 4.508813 3.499334 4.148654 2.670598 4.579288 5.308622 4.164060 3.640697 2.821127 4.309392 0.000000 4.237027 4.119801 4.798992 3.612479 4.981845 4.139206 2.376293 3.395081 4.973516 2.631478 4.301580 4.728563 2.738928 3.173492 1.773484 5.762647 6.547306 5.430312 4.928771 4.035183 5.488724 1.418222 0.000000 4.567088 4.847983 4.717889 5.148955 3.781934 3.204813 2.367208 3.635231 3.367099 2.624169 5.520424 5.786080 4.780638 5.386816 3.882280 5.211640 5.811342 4.610789 2.768898 1.814796 3.237928 1.412675 2.301932 0.000000 3.228480 3.126346 3.334156 3.237647 2.819770 1.914053 2.309192 2.656730 3.076741 3.173524 3.494030 3.565825 3.337927 4.202049 2.751866 3.868172 4.716744 3.367225 3.761540 3.181094 4.432924 1.414062 2.305647 2.322610 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7585,1.8124,1.264;1.5355,1.8294,.5973;-.0352,2.3375,.8758;3.0003,.8036,-.5114;-2.2155,1.126,-1.2973;-1.4367,.5667,-1.4444;.0662,-.5933,1.4213;.4737,.8271,1.3826;-2.8483,.5206,-.8577;.0686,-1.1189,2.2254;2.6995,1.7411,-.3971;2.5071,2.0682,-1.2818;3.3716,-.83,-.6849;4.1497,-1.2404,-.2972;2.6174,-1.4134,-.4767;-1.1777,3.0175,.174;-1.8202,3.5558,.644;-1.6761,2.3522,-.3898;-3.5662,-.877,.0495;-2.7867,-1.4472,.1731;-4.2406,-1.4363,-.3467;.0339,-1.3986,.1993;1.1683,-2.2458,.1169;-1.1328,-2.1939,.1548;.0569,-.4919,-.8856; 0.7477064 0.5795387 0.3895129 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.80D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 614 614 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034895384395 -860.073329793968 -0.038434409573 -860.073523294536 -0.000193500568 -860.073783249369 -0.000259954833 -860.073798346273 -0.000015096904 -860.073799533432 -0.000001187159 -860.073799591225 -0.000000057794 -860.073799603633 -0.000000012408 -860.073799603721 -0.000000000088 -860.073799603816 -0.000000000095 -860.073799604 10 8.572807861065e+02 -3.644784126234e+03 1.125535285076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1436.300S Mon Apr 24 23:47:13 2023 -24.64162 -24.64046 -24.63986 -19.18563 -19.15124 -19.14748 -19.14392 -19.13494 -19.13358 -19.12163 -6.84771 -1.19481 -1.15298 -1.15140 -1.09189 -1.04329 -1.03628 -1.02663 -1.02320 -1.01819 -1.00546 -0.59675 -0.59276 -0.58104 -0.56387 -0.56233 -0.55799 -0.54850 -0.53301 -0.51956 -0.49985 -0.49471 -0.46370 -0.44291 -0.43008 -0.41995 -0.41627 -0.41255 -0.40573 -0.40004 -0.39320 -0.38514 -0.37789 -0.36866 -0.36643 -0.35145 -0.34832 -0.34010 -0.33182 -0.32705 -0.32021 -0.01620 0.00581 0.01282 0.02366 0.03880 0.05714 0.06782 0.08709 0.09374 0.10312 0.10663 0.11050 0.12214 0.13327 0.13708 0.14091 0.14354 0.15231 0.15862 0.16759 0.17329 0.17438 0.18291 0.18867 0.19310 0.19991 0.20835 0.21066 0.21500 0.21971 0.22979 0.23505 0.24041 0.24345 0.25384 0.26047 0.26575 0.27085 0.27285 0.28335 0.29006 0.29494 0.29923 0.29993 0.30171 0.31335 0.31922 0.33088 0.33894 0.34209 0.34823 0.36453 0.37558 0.37807 0.39749 0.40265 0.41178 0.41641 0.43619 0.45021 0.45616 0.46268 0.46655 0.46980 0.48096 0.48939 0.49527 0.51339 0.51630 0.51748 0.52778 0.54443 0.54927 0.56022 0.56376 0.57918 0.59344 0.59448 0.59841 0.60890 0.62798 0.63829 0.64127 0.65928 0.66321 0.67301 0.68757 0.69778 0.70073 0.71329 0.72368 0.74241 0.74449 0.74776 0.78192 0.78500 0.80189 0.81209 0.82096 0.83325 0.84307 0.84961 0.86383 0.87641 0.88423 0.89172 0.90483 0.91169 0.91645 0.92425 0.93526 0.94461 0.95849 0.96467 0.96823 0.97499 0.99160 0.99817 1.00652 1.01710 1.02859 1.03473 1.04272 1.05131 1.05738 1.06054 1.06339 1.06824 1.07924 1.09107 1.09781 1.10794 1.11831 1.12252 1.13553 1.14151 1.15059 1.15462 1.16003 1.16655 1.17958 1.19934 1.20285 1.21910 1.22079 1.22940 1.23778 1.24545 1.26352 1.27263 1.27682 1.28583 1.30541 1.30712 1.31961 1.33052 1.33718 1.34602 1.35270 1.35607 1.36494 1.38629 1.39438 1.40762 1.41173 1.42242 1.43976 1.44765 1.45898 1.46995 1.48315 1.48896 1.49711 1.50004 1.51058 1.52497 1.54033 1.54744 1.56302 1.56606 1.57483 1.60518 1.60587 1.61184 1.61850 1.64514 1.65882 1.67442 1.67804 1.69371 1.72773 1.74062 1.74770 1.75595 1.76999 1.78671 1.80120 1.81721 1.82763 1.83801 1.84271 1.89015 1.92425 1.94611 1.95574 1.96579 1.99853 2.03348 2.04713 2.11640 2.13438 2.18948 2.20094 2.22122 2.22933 2.25635 2.28212 2.28502 2.31065 2.34236 2.35551 2.42694 2.49577 2.59806 2.63446 2.68038 2.69380 2.70149 2.71223 2.73944 2.75002 2.77366 2.79219 2.79365 2.81510 2.83180 2.84991 2.88628 2.90997 2.92326 2.94329 2.97164 2.98111 3.02501 3.10635 3.14053 3.14666 3.16509 3.17794 3.19749 3.20633 3.21728 3.24838 3.28357 3.29171 3.30069 3.32704 3.33561 3.34020 3.35378 3.36203 3.37355 3.38539 3.39845 3.42160 3.43867 3.44473 3.44967 3.45545 3.46981 3.49253 3.50236 3.51402 3.52911 3.54889 3.55212 3.57290 3.61013 3.65619 3.70348 3.76178 3.76990 3.78572 3.83954 3.88913 3.90875 3.95225 3.97775 3.98919 4.00231 4.00732 4.04760 4.07039 4.09215 4.10127 4.12545 4.13031 4.13627 4.16995 4.19261 4.21522 4.24017 4.26582 4.30407 4.31867 4.32712 4.33533 4.35453 4.40239 4.61156 4.62238 4.63425 4.63961 4.66187 4.67288 4.68065 4.68921 4.71409 4.72961 4.73445 4.74946 4.75786 4.77206 4.77987 4.78523 4.84098 4.85135 4.86864 4.87117 4.89770 4.91623 4.93009 4.93912 4.95099 4.97102 4.97392 5.01290 5.03043 5.06382 5.07802 5.08450 5.10114 5.10903 5.11637 5.12725 5.13474 5.14531 5.15226 5.16193 5.17824 5.18948 5.19352 5.20151 5.22480 5.23271 5.25321 5.26332 5.27979 5.28672 5.30553 5.31424 5.33068 5.35671 5.37951 5.38574 5.42045 5.43550 5.44777 5.45108 5.46126 5.47247 5.47649 5.49017 5.49821 5.51249 5.53218 5.55308 5.56454 5.58234 5.58969 5.59159 5.59883 5.61006 5.62174 5.63755 5.65260 5.68065 5.73095 5.75565 5.76163 5.78039 5.78904 5.80258 5.83545 5.85471 5.89480 5.90579 5.94752 6.08187 6.42538 6.49646 6.53571 6.54116 6.57894 6.61617 6.65399 6.65928 6.66714 6.68145 6.70148 6.71278 6.71913 6.74007 6.76082 6.81089 6.85272 6.87198 6.88208 6.89916 6.92138 6.94885 6.96795 6.98782 6.99248 7.00992 7.02115 7.02933 7.04719 7.06063 7.07238 7.09388 7.12072 7.15882 7.18005 7.24941 7.35735 7.38608 7.39831 7.46411 7.47451 7.67381 8.05564 8.08586 14.35585 14.35896 14.36306 14.37656 14.38147 14.38609 14.39148 14.39794 14.40996 14.41298 14.42306 14.42819 14.43742 14.44408 14.44441 14.45281 14.46621 14.47204 14.47813 14.49759 14.54859 14.64294 14.65437 14.66044 14.66330 14.67516 14.70481 14.83554 14.84868 14.99678 15.00848 15.03177 15.06612 15.07528 15.09147 16.05166 19.34876 19.37128 19.37480 19.38729 19.39980 19.40809 19.41868 19.44799 19.46790 19.47325 19.54457 19.59413 19.60715 19.64133 19.65640 49.97884 50.00006 50.00508 50.01788 50.03920 50.04626 50.16925 66.99613 67.07002 67.08197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.836772 0.585996 0.562335 0.481920 -0.694396 0.295467 -0.935910 0.593025 0.398326 0.232851 -0.696462 0.224675 -0.630093 0.236383 0.354330 -0.751361 0.238457 0.512784 -0.642452 0.375249 0.238202 1.160633 -0.486572 -0.419005 -0.397609 -0.00000 0.4808 1.5783 1.7830 2.4292 -54.7100 -65.6387 -65.5160 -1.8401 -1.0262 -0.6951 7.2449 -3.6838 -3.5611 -1.8401 -1.0262 -0.6951 4.0953 25.6221 12.2185 -21.2897 -35.8481 -7.4013 6.6004 -6.3887 8.0592 -25.2149 -1328.6593 -1159.2481 -305.8279 -28.7523 60.0103 -62.8310 36.9832 -18.0134 -27.0151 -382.3809 -367.4189 -236.3732 20.5801 -44.7096 20.8967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF124 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0737996 RMSD=1.809e-09 Dipole=-0.104896,0.8924818,0.3254239 Quadrupole=-2.1860011,-2.6130692,4.7990702,-0.0976272,0.1428615,-2.6709435 PG=C01 [X(B1F3H14O7)] 0 0.3040182 2.1053887478 1.0135954947 0 0.8647102308 1.5777057912 1.6885333438 0 0.8902001954 2.3597702127 0.2085481047 0 1.1139578776 -0.1144223317 2.91395565 0 1.5822422243 0.3532821367 -2.3289956163 0 1.3739139154 -0.2708247863 -1.6160957144 0 -1.4426738052 0.5009724199 0.1971669381 0 -0.4520698499 1.4834300534 0.6856104309 0 0.8135269861 0.2727566157 -2.9312432042 0 -2.3914925813 0.6264556244 0.2788708563 0 1.6264746509 0.704607595 2.6930142038 0 2.4929423405 0.404942507 2.3995785122 0 0.1917934094 -1.5036813901 3.1514375292 0 -0.3194145576 -1.670184255 3.9483367216 0 -0.3967073282 -1.7003462292 2.3981651326 0 1.7912045096 2.5766202893 -0.9752165124 0 1.7522947264 3.3746229266 -1.5093930739 0 1.7438960942 1.7835017901 -1.5896288807 0 -0.833104261 -0.0873879511 -3.6026271955 0 -1.2514639929 -0.544740929 -2.8518087443 0 -0.9474968093 -0.6680479336 -4.3606331874 0 -1.0588852632 -0.8883708184 -0.0583183373 0 -1.4825649574 -1.7365145801 0.9964339782 0 -1.6238968611 -1.3492413818 -1.2682817901 0 0.3531409977 -0.9133938441 -0.1299168628