Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-BF3/ CONF16 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8347,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8474,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3021;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070917/Gau-9809.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070917/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF16/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0204 1.5287 0.9878 0.9604 1.528 1.7 0.967 0.9594 1.6998 1.0204 1.5327 0.9604 0.9877 0.9671 0.9594 1.3891 1.3742 1.3889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.747 103.8909 111.5886 105.3967 98.8893 113.0763 109.9544 114.1899 114.1503 111.551 104.0351 105.744 98.727 113.0435 105.3821 106.7445 109.058 106.7387 111.8282 110.3169 111.8836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 175.2512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.4395 175.2479 165.4423 178.958 180.4301 178.7562 180.3084 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 179.6499 49.7887 67.1327 -62.7286 91.2052 -160.1653 -23.1858 85.4437 22.7334 -91.6847 -86.0 159.5819 -66.6622 -179.2618 63.2567 -49.3429 175.3138 -63.706 57.3371 -56.9938 63.9864 -174.9706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 553.3065637923 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.80D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00239 0.00318 0.00377 0.00570 0.00822 0.01322 0.02161 0.02233 0.02417 0.02601 0.02739 0.02905 0.03150 0.03406 0.04177 0.04911 0.05432 0.07082 0.07262 0.07727 0.07848 0.09643 0.10723 0.10870 0.11579 0.12287 0.13761 0.14592 0.16040 0.16958 0.17129 0.21007 0.25201 0.25497 0.31639 0.41338 0.43136 0.44806 0.47451 0.48904 0.49859 0.50039 0.54011 0.54366 0.55407 0.55557 0.55622 0.57005 1.14488 1.83060 -5.05551880e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91124 2.98982 1.86471 1.81886 2.98987 3.26476 1.83806 1.81717 3.26463 1.91122 2.90907 1.81886 1.86473 1.83805 1.81716 2.64541 2.60810 2.64542 1.85260 1.84470 2.03706 1.86036 1.75007 2.18136 1.92848 1.97476 1.97471 2.03663 1.84463 1.85258 1.75016 2.18135 1.86037 1.85353 1.89706 1.85351 1.95597 1.94134 1.95597 3.03923 2.84559 3.03915 2.84575 3.14742 3.16309 3.14746 3.16308 2.98373 0.73962 0.94932 -1.29478 1.90122 -2.37280 -0.20282 1.80635 0.20258 -1.90095 -1.80654 2.37311 -0.94914 -2.98324 1.29491 -0.73920 3.07038 -1.10526 1.00227 -1.00252 1.10502 -3.07064 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00005 -0.00000 -0.00001 -0.00004 -0.00002 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00008 -0.00013 0.00002 0.00002 0.00011 0.00006 -0.00001 0.00006 -0.00006 -0.00004 -0.00004 0.00001 0.00011 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00000 -0.00006 -0.00006 0.00036 0.00030 0.00052 0.00046 -0.00047 -0.00038 -0.00028 -0.00019 0.00022 0.00032 0.00014 0.00024 -0.00052 -0.00041 -0.00039 -0.00028 0.00003 0.00005 0.00005 0.00015 0.00017 0.00017 -0.00002 0.00010 0.00001 -0.00000 0.00009 -0.00006 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00000 0.00004 -0.00008 -0.00000 -0.00001 -0.00000 0.00009 0.00004 0.00003 0.00001 -0.00007 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00008 -0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00002 0.00022 0.00003 0.00005 -0.00001 0.00000 0.00006 0.00005 0.00001 0.00000 -0.00005 -0.00014 -0.00008 -0.00018 -0.00005 -0.00014 -0.00006 -0.00015 0.00005 0.00006 0.00007 0.00003 0.00005 0.00005 -0.00003 0.00011 0.00000 -0.00000 0.00010 -0.00011 -0.00001 -0.00001 -0.00007 -0.00003 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 -0.00009 0.00002 0.00006 0.00004 0.00006 -0.00003 0.00005 0.00003 0.00000 -0.00001 0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00008 0.00003 0.00001 -0.00007 0.00002 0.00004 -0.00004 0.00016 0.00039 0.00035 0.00051 0.00046 -0.00041 -0.00033 -0.00027 -0.00019 0.00017 0.00018 0.00006 0.00007 -0.00057 -0.00055 -0.00045 -0.00043 0.00008 0.00011 0.00012 0.00018 0.00021 0.00022 1.91120 2.98993 1.86471 1.81885 2.98996 3.26465 1.83805 1.81716 3.26455 1.91118 2.90912 1.81886 1.86473 1.83804 1.81716 2.64541 2.60805 2.64541 1.85259 1.84464 2.03696 1.86038 1.75014 2.18140 1.92853 1.97474 1.97476 2.03665 1.84463 1.85257 1.75018 2.18140 1.86039 1.85352 1.89706 1.85350 1.95600 1.94131 1.95598 3.03915 2.84562 3.03916 2.84568 3.14744 3.16312 3.14742 3.16324 2.98412 0.73997 0.94983 -1.29432 1.90080 -2.37314 -0.20309 1.80616 0.20276 -1.90077 -1.80648 2.37318 -0.94970 -2.98380 1.29446 -0.73963 3.07046 -1.10515 1.00239 -1.00234 1.10523 -3.07042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001427 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.504843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0114 1.5821 0.9868 0.9625 1.5822 1.7276 0.9727 0.9616 1.7276 1.0114 1.5394 0.9625 0.9868 0.9727 0.9616 1.3999 1.3801 1.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.1462 105.6936 116.7147 106.5909 100.2718 124.9828 110.4936 113.1456 113.1426 116.6902 105.6892 106.145 100.2766 124.9822 106.5912 106.1994 108.6936 106.1984 112.0686 111.2303 112.0688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 12 1 3 9 10 13 8 10 10 13 8 5 16 14 16 5 16 14 -1 -1 -1 -1 -2 -2 -2 174.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.0402 174.1303 163.0494 180.334 181.2315 180.3361 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 170.955 42.3772 54.3922 -74.1856 108.9316 -135.9517 -11.6206 103.4961 11.6072 -108.9164 -103.5072 135.9692 -54.3815 -170.9272 74.1927 -42.353 175.9201 -63.3269 57.4257 -57.4402 63.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0175026345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8348,1.143,-.0791;2.151,1.8169,.3118;2.843,1.181,.008;-3.7095,-.1913,-.4936;-3.0031,-.8473,-.419;2.2502,1.8743,1.2653;-3.9428,-.1729,-1.424;.0008,.615,-.3325;.8365,1.142,-.0771;-2.1505,1.8214,.3022;-2.2503,1.8873,1.2551;-2.8438,1.1845,.0035;3.7071,-.1938,-.4953;2.9994,-.8483,-.4183;3.935,-.1738,-1.4271;-.0001,-.8364,.16;1.1424,-1.4348,-.356;-.0046,-.8439,1.5342;-1.1376,-1.4361,-.3648; 0.000000 3.085703 0.000000 3.679002 0.987762 0.000000 3.196250 6.247098 6.713397 0.000000 2.962861 5.847781 6.202668 0.966950 0.000000 3.443714 0.960382 1.553352 6.548107 6.151494 0.000000 3.633184 6.641250 7.066176 0.959383 1.532321 7.055222 0.000000 1.020351 2.546131 2.917927 3.800303 3.342055 3.032855 4.167057 0.000000 1.671231 1.527954 2.008726 4.755701 4.337800 2.082504 5.136583 1.020415 0.000000 1.528682 4.301494 5.043021 2.667302 2.892968 4.505174 3.188885 2.546837 3.086668 0.000000 2.082775 4.501746 5.291102 3.083475 3.293607 4.500483 3.779763 3.034228 3.443581 0.960443 0.000000 2.011137 5.044045 5.686786 1.699773 2.081388 5.293037 2.255659 2.920414 3.681366 0.987669 1.553295 0.000000 4.752778 2.667602 1.699999 7.416591 6.742371 3.082108 7.706121 3.797025 3.193734 6.245718 6.548706 6.712868 0.000000 4.333677 2.890722 2.079440 6.741349 6.002432 3.287590 7.047082 3.337653 2.959027 5.845315 6.151632 6.200986 0.967056 0.000000 5.128510 3.188966 2.255510 7.701285 7.043205 3.779173 7.877825 4.159125 3.626953 6.633616 7.049830 7.059987 0.959416 1.532282 0.000000 2.161423 3.419069 3.489393 3.821380 3.058328 3.692285 4.300516 1.532653 2.161016 3.421759 3.698795 3.492107 3.819110 3.054705 4.294487 0.000000 3.260486 3.469399 3.141114 5.010593 4.187375 3.847809 5.347203 2.346369 2.609828 4.677542 5.014212 4.783235 2.852559 1.948354 3.245875 1.389118 0.000000 2.690668 3.636094 3.812945 4.273568 3.578464 3.541940 4.970917 2.369137 2.692137 3.636851 3.546880 3.810218 4.280030 3.582776 4.973809 1.374180 2.288574 0.000000 2.612507 4.674903 4.778417 2.860230 1.956957 5.009286 3.253791 2.346105 3.259823 3.475992 3.861020 3.148694 5.003148 4.178838 5.334136 1.388894 2.280012 2.289137 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8354,1.1217,-.253;2.1501,1.8457,.0376;2.8424,1.1737,-.1741;-3.7094,-.2594,-.4741;-3.0025,-.898,-.3084;2.2497,2.0366,.9736;-3.9431,-.3721,-1.3977;.0005,.5638,-.43;.8359,1.122,-.2517;-2.1514,1.8462,.0299;-2.2508,2.0453,.9642;-2.8444,1.1731,-.1758;3.7072,-.2576,-.4796;3,-.8952,-.3109;3.9347,-.3687,-1.405;.0008,-.8039,.2616;1.1434,-1.4682,-.1657;-.0032,-.6182,1.6232;-1.1366,-1.4722,-.173; 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1.7680095 0.6438774 0.5284472 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -9.44535821e-03 8.83476548e-01 -5.79750971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002643849 -0.002134558 -0.000631382 -0.000130316 0.001038374 -0.000954820 0.001662305 -0.000008164 0.000446455 -0.000728459 0.002649054 0.001696094 0.004289023 -0.004198816 0.000180821 0.000976592 0.001286645 0.002939862 -0.002125037 -0.000872380 -0.003291363 0.000024308 0.003290550 -0.001244091 -0.002699384 -0.002098847 -0.000485489 0.000199590 0.001057265 -0.000760394 -0.000984402 0.001328509 0.002863370 -0.001597516 -0.000068191 0.000373288 0.000731608 0.002681421 0.001649390 -0.004229550 -0.004180207 0.000194997 0.002124061 -0.000862831 -0.003264774 -0.000017622 0.000868683 -0.001988009 0.010518708 -0.000780453 -0.002796832 -0.000081318 0.001759236 0.007818967 -0.010576438 -0.000755289 -0.002746089 0.010576438 0.002962283 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.069425018055 -707.069425407203 -0.000000389148 -707.069425402989 0.000000004215 -707.069425414643 -0.000000011655 -707.069425414751 -0.000000000108 -707.069425414745 0.000000000006 -707.069425415 6 7.049475682741e+02 -2.782766794367e+03 8.187160409055e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6993.100S Fri Apr 21 22:28:59 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.559279 -0.673470 0.408117 -0.576981 0.312721 0.272551 0.271591 -0.923804 0.558593 -0.673629 0.272463 0.408048 -0.577272 0.312902 0.271427 0.928949 -0.414598 -0.323630 -0.413256 -0.00000 -24.65329 -24.65329 -24.63907 -19.17972 -19.15396 -19.15396 -19.15029 -19.15029 -6.87231 -1.20866 -1.16889 -1.15966 -1.07959 -1.04957 -1.04617 -1.03414 -1.03182 -0.60553 -0.59923 -0.57350 -0.57212 -0.56076 -0.55693 -0.52983 -0.50832 -0.50655 -0.45382 -0.44044 -0.43165 -0.41821 -0.41753 -0.41444 -0.40293 -0.39788 -0.38919 -0.37293 -0.36921 -0.35108 -0.35069 -0.34439 -0.34400 -0.01586 0.00020 0.01981 0.04175 0.04807 0.05859 0.09226 0.09712 0.10736 0.11923 0.12269 0.12500 0.14180 0.15145 0.15575 0.15623 0.16485 0.17206 0.18226 0.18472 0.18522 0.20636 0.21640 0.22385 0.22703 0.24050 0.24127 0.25177 0.26340 0.26346 0.27073 0.28002 0.29019 0.29142 0.30019 0.30903 0.31307 0.31758 0.33077 0.34026 0.36227 0.37337 0.38077 0.39865 0.40254 0.41923 0.44766 0.46593 0.47732 0.48202 0.48456 0.49828 0.50345 0.51638 0.53960 0.55768 0.57086 0.57089 0.60595 0.60910 0.64703 0.65105 0.65602 0.74815 0.91026 0.92002 0.93176 0.94086 0.95896 0.97179 0.98567 0.99160 1.00392 1.00630 1.01009 1.03821 1.05438 1.06509 1.07624 1.09113 1.13619 1.21955 1.23398 1.24081 1.24685 1.27859 1.28684 1.31069 1.31472 1.34035 1.34822 1.35337 1.35972 1.37697 1.39428 1.39866 1.40102 1.40816 1.42094 1.44347 1.44464 1.45862 1.48336 1.49681 1.51409 1.52895 1.56213 1.56725 1.58159 1.59474 1.62053 1.69095 1.71783 1.71951 1.74288 1.77765 1.86826 1.93972 1.95982 1.98812 1.99924 2.00830 2.01755 2.05085 2.07935 2.22108 2.23060 2.24692 2.26381 2.27178 2.29271 2.34210 2.35449 2.41677 2.47368 2.47773 2.53625 2.56871 2.64477 2.66134 2.67417 2.69429 2.80669 2.81672 3.07082 3.07416 3.09906 3.10046 3.14988 3.16662 3.18223 3.18512 3.20337 3.26463 3.27844 3.28708 3.29732 3.29912 3.41275 3.62756 3.66220 3.68185 3.70508 3.73940 3.77699 3.78725 3.80799 3.81001 3.83535 3.83584 3.86445 3.86609 3.87744 3.88762 3.89382 3.89766 3.97083 3.97361 4.08030 4.25091 4.26653 4.38494 4.65235 4.66467 4.94079 4.95636 4.97226 4.97257 5.05466 5.33073 5.34990 5.35462 5.35928 5.47947 5.60372 5.60730 5.63795 5.64154 5.73248 6.29166 6.31510 6.36002 6.40665 6.42217 6.45399 6.46540 6.59716 6.72234 14.53803 49.84614 49.85057 49.87136 49.89301 49.93352 66.81932 66.83584 66.84284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.550784 -0.661688 0.400640 -0.608707 0.313325 0.269727 0.281956 -0.886434 0.550759 -0.661694 0.269711 0.400671 -0.608696 0.313324 0.281951 0.896883 -0.395697 -0.311105 -0.395711 -0.00000 1.49573565e-04 8.05919667e-01 -3.50710081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 2.0484 -0.8914 2.2340 -38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145 10.6935 -5.0771 -5.6164 0.0031 -0.0007 9.6145 -0.0006 0.3821 -3.5432 0.0026 -16.2046 -39.9129 0.0092 3.3133 18.3550 0.0010 -1336.5491 -519.4788 -153.4446 0.0621 -0.0064 0.0127 46.7730 -0.0037 16.2688 -326.1619 -239.8913 -97.7876 86.7158 0.0002 0.0055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0694254 7.484E-9 6.017E-6 7.9503338,-6.8943151,-1.0560187,-0.0001946,0.0078633,6.5280032 C01 [X(B1F3H10O5)] 0.0000623 0.8637325 -0.1626966 0.000012405 -0.000005254 -0.000006680 0.000007191 0.000004181 0.000004028 0.000006437 -0.000005007 -0.000003944 0.000007230 0.000000250 -0.000001656 -0.000006441 -0.000000040 0.000000211 -0.000001805 -0.000000764 0.000001711 -0.000000193 0.000002748 0.000001764 0.000001376 0.000002570 0.000003156 -0.000012121 -0.000005096 -0.000004060 -0.000000667 -0.000003448 0.000007859 -0.000003577 0.000001784 0.000001371 -0.000008644 0.000001135 -0.000003791 -0.000005296 0.000002576 -0.000001257 0.000003755 0.000000839 0.000000554 0.000000216 0.000001672 0.000001138 -0.000000356 0.000013082 0.000024131 0.000003535 -0.000005533 -0.000005280 -0.000000959 0.000000778 -0.000014761 -0.000002085 -0.000006474 -0.000004493 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8806,1.3292;-1.1548,-1.3168,-.6193; Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-BF3/ CONF16 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8807,1.3292;-1.1548,-1.3168,-.6193; Optimization 5H2O-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0114 1.5821 0.9868 0.9625 1.5822 1.7276 0.9727 0.9616 1.7276 1.0114 1.5394 0.9625 0.9868 0.9727 0.9616 1.3999 1.3801 1.3999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.1462 105.6936 116.7147 106.5909 100.2718 124.9828 110.4936 113.1456 113.1426 116.6902 105.6892 106.145 100.2766 124.9822 106.5912 106.1994 108.6936 106.1984 112.0686 111.2303 112.0688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 174.135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.0402 174.1303 163.0494 180.334 181.2315 180.3361 181.2309 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 170.955 42.3772 54.3922 -74.1856 108.9316 -135.9517 -11.6206 103.4961 11.6072 -108.9164 -103.5072 135.9692 -54.3815 -170.9272 74.1927 -42.353 175.9201 -63.3269 57.4257 -57.4402 63.3128 -175.9346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00070 0.00179 0.00300 0.00366 0.00534 0.00706 0.00892 0.01282 0.01339 0.01503 0.01584 0.01894 0.02153 0.02271 0.02466 0.02921 0.03124 0.03154 0.03279 0.03599 0.03741 0.04278 0.04881 0.06062 0.06909 0.07911 0.08304 0.09676 0.10161 0.11099 0.11539 0.12956 0.18569 0.20079 0.29141 0.30945 0.33338 0.37504 0.38746 0.40738 0.45727 0.45765 0.49086 0.49228 0.53852 0.53871 0.54225 0.54231 1.03744 1.11925 Angle between quadratic step and forces= 79.23 degrees. 1 2 0.00089190 0.00000023 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91124 2.98982 1.86471 1.81886 2.98987 3.26476 1.83806 1.81717 3.26463 1.91122 2.90907 1.81886 1.86473 1.83805 1.81716 2.64541 2.60810 2.64542 1.85260 1.84470 2.03706 1.86036 1.75007 2.18136 1.92848 1.97476 1.97471 2.03663 1.84463 1.85258 1.75016 2.18135 1.86037 1.85353 1.89706 1.85351 1.95597 1.94134 1.95597 3.03923 2.84559 3.03915 2.84575 3.14742 3.16309 3.14746 3.16308 2.98373 0.73962 0.94932 -1.29478 1.90122 -2.37280 -0.20282 1.80635 0.20258 -1.90095 -1.80654 2.37311 -0.94914 -2.98324 1.29491 -0.73920 3.07038 -1.10526 1.00227 -1.00252 1.10502 -3.07064 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00030 0.00001 0.00000 0.00025 -0.00018 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00007 0.00002 0.00000 -0.00004 -0.00018 0.00005 0.00020 0.00010 -0.00002 -0.00006 -0.00001 0.00025 0.00003 0.00002 0.00011 0.00011 0.00004 -0.00002 -0.00000 -0.00000 0.00003 -0.00004 0.00003 -0.00011 -0.00007 -0.00003 -0.00023 -0.00004 0.00006 -0.00007 0.00008 0.00059 0.00070 0.00073 0.00084 -0.00072 -0.00052 -0.00047 -0.00027 0.00071 0.00046 0.00047 0.00022 -0.00092 -0.00108 -0.00097 -0.00113 0.00014 0.00016 0.00020 0.00006 0.00009 0.00012 -0.00006 0.00030 0.00001 0.00000 0.00025 -0.00018 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00007 0.00002 0.00000 -0.00004 -0.00018 0.00005 0.00020 0.00010 -0.00002 -0.00006 -0.00001 0.00025 0.00003 0.00002 0.00011 0.00011 0.00004 -0.00002 -0.00000 -0.00000 0.00003 -0.00004 0.00003 -0.00011 -0.00007 -0.00003 -0.00023 -0.00004 0.00006 -0.00007 0.00008 0.00059 0.00070 0.00073 0.00084 -0.00072 -0.00052 -0.00047 -0.00027 0.00071 0.00046 0.00047 0.00022 -0.00092 -0.00108 -0.00097 -0.00113 0.00014 0.00016 0.00020 0.00006 0.00009 0.00012 1.91118 2.99012 1.86472 1.81886 2.99012 3.26458 1.83804 1.81716 3.26458 1.91118 2.90910 1.81886 1.86472 1.83804 1.81716 2.64544 2.60803 2.64544 1.85260 1.84466 2.03688 1.86041 1.75027 2.18146 1.92846 1.97470 1.97470 2.03688 1.84466 1.85260 1.75027 2.18146 1.86041 1.85351 1.89706 1.85351 1.95600 1.94129 1.95600 3.03911 2.84552 3.03911 2.84552 3.14738 3.16315 3.14738 3.16315 2.98431 0.74032 0.95005 -1.29394 1.90049 -2.37333 -0.20329 1.80608 0.20329 -1.90049 -1.80607 2.37333 -0.95006 -2.98432 1.29393 -0.74033 3.07052 -1.10510 1.00246 -1.00246 1.10510 -3.07052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.002832 0.000892 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.293893e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0510295795 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0172698066 0.000000 3.140412 0.000000 3.736495 0.986761 0.000000 3.246933 6.320559 6.772060 0.000000 2.983007 5.870850 6.203725 0.972657 0.000000 3.542169 0.962497 1.558311 6.651220 6.246143 0.000000 3.927457 7.008217 7.434049 0.961602 1.550764 7.417611 0.000000 1.011383 2.590294 2.978052 3.836311 3.339104 3.153684 4.466510 0.000000 1.661926 1.582169 2.078835 4.777815 4.315957 2.190624 5.440029 1.011371 0.000000 1.582146 4.427863 5.163024 2.686771 2.923290 4.644252 3.371186 2.590288 3.140353 0.000000 2.190338 4.643819 5.428151 3.127064 3.423873 4.661540 3.908511 3.153358 3.541712 0.962499 0.000000 2.078766 5.162972 5.800280 1.727566 2.128335 5.428472 2.411230 2.978014 3.736402 0.986770 1.558307 0.000000 4.777845 2.686802 1.727637 7.392035 6.649838 3.127185 7.996566 3.836254 3.246954 6.320602 6.650986 6.772013 0.000000 4.316031 2.923345 2.128462 6.649875 5.854212 3.424071 7.232897 3.339097 2.983076 5.870945 6.245970 6.203716 0.972654 0.000000 5.439933 3.371227 2.411291 7.996522 7.232835 3.908593 8.525398 4.466371 3.927429 7.008106 7.417249 7.433885 0.961602 1.550764 0.000000 2.148640 3.442343 3.493775 3.736796 2.958666 3.858950 4.405253 1.539412 2.148596 3.442413 3.858729 3.493707 3.736847 2.958759 4.405287 0.000000 3.253195 3.460251 3.120453 4.964358 4.108185 4.000762 5.512383 2.351997 2.596803 4.712125 5.174418 4.810211 2.750558 1.830627 3.269317 1.399888 0.000000 2.672740 3.646838 3.766191 4.094755 3.431949 3.713872 4.928832 2.374134 2.672593 3.647079 3.713796 3.766205 4.094893 3.432134 4.928972 1.380150 2.305712 0.000000 2.596733 4.712092 4.810301 2.750481 1.830534 5.174660 3.269210 2.351987 3.253165 3.460193 4.000513 3.120278 4.964403 4.108267 5.512408 1.399895 2.310557 2.305720 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.831,1.1512,-.3349;2.2139,1.8626,-.0438;2.9002,1.1595,-.135;-3.696,-.3718,-.2149;-2.9271,-.9675,-.2094;2.3309,2.2385,.8345;-4.2627,-.6617,-.9357;0,.6076,-.5268;.831,1.1513,-.3347;-2.2139,1.8627,-.0443;-2.3306,2.2385,.8341;-2.9001,1.1594,-.1352;3.696,-.3718,-.2152;2.9271,-.9675,-.2097;4.2627,-.6616,-.9361;0,-.7645,.171;1.1553,-1.4243,-.2647;0,-.5662,1.5369;-1.1553,-1.4242,-.2647; 1.7680095 0.6438774 0.5284472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.069425414749 -707.069425415 1 7.049475694314e+02 -2.782766817787e+03 8.187160631679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.77D+01 1.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.32D+00 2.05D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.98D-02 2.05D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.37D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.34D-07 6.04D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.57D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.86D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.10D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.17D-16 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.531 0.000 56.561 0.000 2.509 48.698 72.152 0.001 65.451 0.001 4.269 62.512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2080.600S Fri Apr 21 22:33:21 2023 -24.65329 -24.65329 -24.63907 -19.17972 -19.15396 -19.15396 -19.15029 -19.15029 -6.87231 -1.20866 -1.16889 -1.15966 -1.07959 -1.04957 -1.04617 -1.03414 -1.03182 -0.60553 -0.59923 -0.57350 -0.57212 -0.56076 -0.55693 -0.52983 -0.50832 -0.50655 -0.45382 -0.44044 -0.43165 -0.41821 -0.41753 -0.41444 -0.40293 -0.39788 -0.38919 -0.37293 -0.36921 -0.35108 -0.35069 -0.34439 -0.34400 -0.01586 0.00020 0.01981 0.04175 0.04807 0.05859 0.09226 0.09712 0.10736 0.11923 0.12269 0.12500 0.14180 0.15145 0.15575 0.15623 0.16485 0.17206 0.18226 0.18472 0.18522 0.20636 0.21640 0.22385 0.22703 0.24050 0.24127 0.25177 0.26340 0.26346 0.27073 0.28002 0.29019 0.29142 0.30019 0.30903 0.31307 0.31758 0.33077 0.34026 0.36227 0.37337 0.38077 0.39865 0.40254 0.41923 0.44766 0.46593 0.47732 0.48202 0.48456 0.49828 0.50345 0.51638 0.53960 0.55768 0.57086 0.57089 0.60595 0.60910 0.64703 0.65105 0.65602 0.74815 0.91026 0.92002 0.93176 0.94086 0.95896 0.97179 0.98567 0.99160 1.00392 1.00630 1.01009 1.03821 1.05438 1.06509 1.07624 1.09113 1.13619 1.21955 1.23398 1.24081 1.24685 1.27859 1.28684 1.31069 1.31472 1.34035 1.34822 1.35337 1.35972 1.37697 1.39428 1.39866 1.40102 1.40816 1.42094 1.44347 1.44464 1.45862 1.48336 1.49681 1.51409 1.52895 1.56213 1.56725 1.58159 1.59474 1.62053 1.69095 1.71783 1.71951 1.74288 1.77765 1.86826 1.93972 1.95982 1.98812 1.99924 2.00830 2.01755 2.05085 2.07935 2.22108 2.23060 2.24692 2.26381 2.27178 2.29271 2.34210 2.35449 2.41677 2.47368 2.47773 2.53625 2.56871 2.64477 2.66134 2.67417 2.69429 2.80669 2.81672 3.07082 3.07416 3.09906 3.10046 3.14988 3.16662 3.18223 3.18512 3.20337 3.26463 3.27844 3.28708 3.29732 3.29912 3.41275 3.62756 3.66220 3.68185 3.70508 3.73940 3.77699 3.78725 3.80799 3.81001 3.83535 3.83584 3.86445 3.86609 3.87744 3.88762 3.89382 3.89766 3.97083 3.97361 4.08030 4.25091 4.26653 4.38494 4.65235 4.66467 4.94079 4.95636 4.97226 4.97257 5.05466 5.33073 5.34990 5.35462 5.35928 5.47947 5.60372 5.60730 5.63795 5.64154 5.73248 6.29166 6.31510 6.36002 6.40665 6.42217 6.45399 6.46540 6.59716 6.72234 14.53803 49.84614 49.85057 49.87136 49.89301 49.93352 66.81932 66.83584 66.84284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.550784 -0.661688 0.400639 -0.608707 0.313325 0.269727 0.281956 -0.886434 0.550759 -0.661694 0.269711 0.400671 -0.608696 0.313324 0.281951 0.896883 -0.395697 -0.311105 -0.395712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.008678 -0.013425 0.215110 0.008688 -0.013420 0.896883 -0.395697 -0.311105 -0.395712 0.00000 1.49582930e-04 8.05919956e-01 -3.50710000e-01 6.75312839e+01 3.21267645e-04 5.65613986e+01 1.95303403e-04 2.50944392e+00 4.86977353e+01 -3.9540 -1.7168 0.0005 0.0005 0.0010 3.5935 17.7238 20.2181 32.3091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7068 20.2158 32.3052 67.7097 72.0662 98.0084 147.8567 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8806,1.3292;-1.1548,-1.3168,-.6193; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8807,1.3292;-1.1548,-1.3168,-.6193; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0510295795 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0172698066 0.000000 3.140412 0.000000 3.736495 0.986761 0.000000 3.246933 6.320559 6.772060 0.000000 2.983007 5.870850 6.203725 0.972657 0.000000 3.542169 0.962497 1.558311 6.651220 6.246143 0.000000 3.927457 7.008217 7.434049 0.961602 1.550764 7.417611 0.000000 1.011383 2.590294 2.978052 3.836311 3.339104 3.153684 4.466510 0.000000 1.661926 1.582169 2.078835 4.777815 4.315957 2.190624 5.440029 1.011371 0.000000 1.582146 4.427863 5.163024 2.686771 2.923290 4.644252 3.371186 2.590288 3.140353 0.000000 2.190338 4.643819 5.428151 3.127064 3.423873 4.661540 3.908511 3.153358 3.541712 0.962499 0.000000 2.078766 5.162972 5.800280 1.727566 2.128335 5.428472 2.411230 2.978014 3.736402 0.986770 1.558307 0.000000 4.777845 2.686802 1.727637 7.392035 6.649838 3.127185 7.996566 3.836254 3.246954 6.320602 6.650986 6.772013 0.000000 4.316031 2.923345 2.128462 6.649875 5.854212 3.424071 7.232897 3.339097 2.983076 5.870945 6.245970 6.203716 0.972654 0.000000 5.439933 3.371227 2.411291 7.996522 7.232835 3.908593 8.525398 4.466371 3.927429 7.008106 7.417249 7.433885 0.961602 1.550764 0.000000 2.148640 3.442343 3.493775 3.736796 2.958666 3.858950 4.405253 1.539412 2.148596 3.442413 3.858729 3.493707 3.736847 2.958759 4.405287 0.000000 3.253195 3.460251 3.120453 4.964358 4.108185 4.000762 5.512383 2.351997 2.596803 4.712125 5.174418 4.810211 2.750558 1.830627 3.269317 1.399888 0.000000 2.672740 3.646838 3.766191 4.094755 3.431949 3.713872 4.928832 2.374134 2.672593 3.647079 3.713796 3.766205 4.094893 3.432134 4.928972 1.380150 2.305712 0.000000 2.596733 4.712092 4.810301 2.750481 1.830534 5.174660 3.269210 2.351987 3.253165 3.460193 4.000513 3.120278 4.964403 4.108267 5.512408 1.399895 2.310557 2.305720 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.831,1.1512,-.3349;2.2139,1.8626,-.0438;2.9002,1.1595,-.135;-3.696,-.3718,-.2149;-2.9271,-.9675,-.2094;2.3309,2.2385,.8345;-4.2627,-.6617,-.9357;0,.6076,-.5268;.831,1.1513,-.3347;-2.2139,1.8627,-.0443;-2.3306,2.2385,.8341;-2.9001,1.1594,-.1352;3.696,-.3718,-.2152;2.9271,-.9675,-.2097;4.2627,-.6616,-.9361;0,-.7645,.171;1.1553,-1.4243,-.2647;0,-.5662,1.5369;-1.1553,-1.4242,-.2647; 1.7680095 0.6438774 0.5284472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.069425414734 -707.069425415 1 7.049475686094e+02 -2.782766817388e+03 8.187160635910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT31.700S Fri Apr 21 22:33:25 2023 -24.65329 -24.65329 -24.63907 -19.17972 -19.15396 -19.15396 -19.15029 -19.15029 -6.87231 -1.20866 -1.16889 -1.15966 -1.07959 -1.04957 -1.04617 -1.03414 -1.03182 -0.60553 -0.59923 -0.57350 -0.57212 -0.56076 -0.55693 -0.52983 -0.50832 -0.50655 -0.45382 -0.44044 -0.43165 -0.41821 -0.41753 -0.41444 -0.40293 -0.39788 -0.38919 -0.37293 -0.36921 -0.35108 -0.35069 -0.34439 -0.34400 -0.01586 0.00020 0.01981 0.04175 0.04807 0.05859 0.09226 0.09712 0.10736 0.11923 0.12269 0.12500 0.14180 0.15145 0.15575 0.15623 0.16485 0.17206 0.18226 0.18472 0.18522 0.20636 0.21640 0.22385 0.22703 0.24050 0.24127 0.25177 0.26340 0.26346 0.27073 0.28002 0.29019 0.29142 0.30019 0.30903 0.31307 0.31758 0.33077 0.34026 0.36227 0.37337 0.38077 0.39865 0.40254 0.41923 0.44766 0.46593 0.47732 0.48202 0.48456 0.49828 0.50345 0.51638 0.53960 0.55768 0.57086 0.57089 0.60595 0.60910 0.64703 0.65105 0.65602 0.74815 0.91026 0.92002 0.93176 0.94086 0.95896 0.97179 0.98567 0.99160 1.00392 1.00630 1.01009 1.03821 1.05438 1.06509 1.07624 1.09113 1.13619 1.21955 1.23398 1.24081 1.24685 1.27859 1.28684 1.31069 1.31472 1.34035 1.34822 1.35337 1.35972 1.37697 1.39428 1.39866 1.40102 1.40816 1.42094 1.44347 1.44464 1.45862 1.48336 1.49681 1.51409 1.52895 1.56213 1.56725 1.58159 1.59474 1.62053 1.69095 1.71783 1.71951 1.74288 1.77765 1.86826 1.93972 1.95982 1.98812 1.99924 2.00830 2.01755 2.05085 2.07935 2.22108 2.23060 2.24692 2.26381 2.27178 2.29271 2.34210 2.35449 2.41677 2.47368 2.47773 2.53625 2.56871 2.64477 2.66134 2.67417 2.69429 2.80669 2.81672 3.07082 3.07416 3.09906 3.10046 3.14988 3.16662 3.18223 3.18512 3.20337 3.26463 3.27844 3.28708 3.29732 3.29912 3.41275 3.62756 3.66220 3.68185 3.70508 3.73940 3.77699 3.78725 3.80799 3.81001 3.83535 3.83584 3.86445 3.86609 3.87744 3.88762 3.89382 3.89766 3.97083 3.97361 4.08030 4.25091 4.26653 4.38494 4.65235 4.66467 4.94079 4.95636 4.97226 4.97257 5.05466 5.33073 5.34990 5.35462 5.35928 5.47947 5.60372 5.60730 5.63795 5.64154 5.73248 6.29166 6.31510 6.36002 6.40665 6.42217 6.45399 6.46540 6.59716 6.72234 14.53803 49.84614 49.85057 49.87136 49.89301 49.93352 66.81932 66.83584 66.84284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.550784 -0.661688 0.400640 -0.608707 0.313325 0.269727 0.281956 -0.886434 0.550759 -0.661694 0.269711 0.400671 -0.608696 0.313324 0.281951 0.896883 -0.395697 -0.311105 -0.395711 -0.00000 0.0004 2.0484 -0.8914 2.2340 -38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145 10.6935 -5.0771 -5.6164 0.0031 -0.0007 9.6145 -0.0006 0.3821 -3.5432 0.0026 -16.2046 -39.9129 0.0092 3.3133 18.3550 0.0010 -1336.5490 -519.4788 -153.4446 0.0621 -0.0064 0.0127 46.7730 -0.0037 16.2688 -326.1619 -239.8913 -97.7876 86.7158 0.0002 0.0055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0694254 RMSD=2.125e-09 Dipole=0.0000622,0.8637324,-0.1626969 Quadrupole=7.9503336,-6.8943158,-1.0560178,-0.0001945,0.0078631,6.5280034 PG=C01 [X(B1F3H10O5)] 0 -0.8318047262 1.2098084975 -0.1146049484 0 2.2124128074 1.839603462 0.330690948 0 2.8991269774 1.1745330043 0.0861446772 0 -3.696132857 -0.3026735541 -0.3395348234 0 -2.9268875412 -0.8843817144 -0.4657849645 0 2.3283067559 2.0107420379 1.270734061 0 -4.2619872615 -0.4252184987 -1.1073047405 0 -0.0003193731 0.7227493554 -0.4216901651 0 0.8301200979 1.2102822383 -0.1125717252 0 -2.2154471703 1.8383959021 0.3253916746 0 -2.3332299824 2.009420102 1.2652227407 0 -2.9011486475 1.1727336567 0.0795811675 0 3.6958972314 -0.3003511367 -0.3317103469 0 2.9273207022 -0.8825713741 -0.4596358271 0 4.2634050945 -0.422355948 -1.0983440589 0 -0.0003024584 -0.7702477188 -0.0465248362 0 1.1557483504 -1.3162081701 -0.6167531416 0 -0.0017747676 -0.8806497217 1.329201139 0 -1.1548075428 -1.3168480104 -0.6192837226 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8807,1.3292;-1.1548,-1.3168,-.6193; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.0510295795 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0172698066 0.000000 3.140412 0.000000 3.736495 0.986761 0.000000 3.246933 6.320559 6.772060 0.000000 2.983007 5.870850 6.203725 0.972657 0.000000 3.542169 0.962497 1.558311 6.651220 6.246143 0.000000 3.927457 7.008217 7.434049 0.961602 1.550764 7.417611 0.000000 1.011383 2.590294 2.978052 3.836311 3.339104 3.153684 4.466510 0.000000 1.661926 1.582169 2.078835 4.777815 4.315957 2.190624 5.440029 1.011371 0.000000 1.582146 4.427863 5.163024 2.686771 2.923290 4.644252 3.371186 2.590288 3.140353 0.000000 2.190338 4.643819 5.428151 3.127064 3.423873 4.661540 3.908511 3.153358 3.541712 0.962499 0.000000 2.078766 5.162972 5.800280 1.727566 2.128335 5.428472 2.411230 2.978014 3.736402 0.986770 1.558307 0.000000 4.777845 2.686802 1.727637 7.392035 6.649838 3.127185 7.996566 3.836254 3.246954 6.320602 6.650986 6.772013 0.000000 4.316031 2.923345 2.128462 6.649875 5.854212 3.424071 7.232897 3.339097 2.983076 5.870945 6.245970 6.203716 0.972654 0.000000 5.439933 3.371227 2.411291 7.996522 7.232835 3.908593 8.525398 4.466371 3.927429 7.008106 7.417249 7.433885 0.961602 1.550764 0.000000 2.148640 3.442343 3.493775 3.736796 2.958666 3.858950 4.405253 1.539412 2.148596 3.442413 3.858729 3.493707 3.736847 2.958759 4.405287 0.000000 3.253195 3.460251 3.120453 4.964358 4.108185 4.000762 5.512383 2.351997 2.596803 4.712125 5.174418 4.810211 2.750558 1.830627 3.269317 1.399888 0.000000 2.672740 3.646838 3.766191 4.094755 3.431949 3.713872 4.928832 2.374134 2.672593 3.647079 3.713796 3.766205 4.094893 3.432134 4.928972 1.380150 2.305712 0.000000 2.596733 4.712092 4.810301 2.750481 1.830534 5.174660 3.269210 2.351987 3.253165 3.460193 4.000513 3.120278 4.964403 4.108267 5.512408 1.399895 2.310557 2.305720 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.831,1.1512,-.3349;2.2139,1.8626,-.0438;2.9002,1.1595,-.135;-3.696,-.3718,-.2149;-2.9271,-.9675,-.2094;2.3309,2.2385,.8345;-4.2627,-.6617,-.9357;0,.6076,-.5268;.831,1.1513,-.3347;-2.2139,1.8627,-.0443;-2.3306,2.2385,.8341;-2.9001,1.1594,-.1352;3.696,-.3718,-.2152;2.9271,-.9675,-.2097;4.2627,-.6616,-.9361;0,-.7645,.171;1.1553,-1.4243,-.2647;0,-.5662,1.5369;-1.1553,-1.4242,-.2647; 1.7680095 0.6438774 0.5284472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.069425414734 -707.069425415 1 7.049475686094e+02 -2.782766817388e+03 8.187160635910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9977 155.03 0.0077 0.000 40 43 0.34863 41 42 0.58781 -706.775517067 2 Singlet-A 8.0105 154.78 0.1078 0.000 40 42 0.57835 40 44 0.11323 41 43 0.36456 3 Singlet-A 8.0999 153.07 0.0945 0.000 38 43 0.23022 39 42 0.62401 40 43 0.13556 41 44 0.12192 4 Singlet-A 8.1413 152.29 0.0122 0.000 38 42 0.63147 39 43 0.25221 5 Singlet-A 8.6486 143.36 0.0055 0.000 38 42 -0.12959 40 42 -0.39345 40 44 0.23486 41 43 0.48227 41 45 0.10903 6 Singlet-A 8.6563 143.23 0.0001 0.000 39 42 -0.15030 40 43 0.50034 40 45 0.10511 41 42 -0.38452 41 44 0.22536 7 Singlet-A 8.6921 142.64 0.0255 0.000 37 42 0.55212 38 42 -0.19077 39 43 0.32931 41 43 -0.16835 8 Singlet-A 8.8591 139.95 0.0004 0.000 38 43 0.63433 39 42 -0.23776 40 43 -0.10524 9 Singlet-A 8.9098 139.15 0.0044 0.000 37 42 -0.40874 38 42 -0.17086 39 43 0.51251 41 43 -0.12127 10 Singlet-A 8.9242 138.93 0.0006 0.000 36 42 0.69895 11 Singlet-A 9.1145 136.03 0.0000 0.000 35 42 -0.10675 38 43 -0.16769 40 43 -0.27548 40 45 0.23579 41 44 0.55590 12 Singlet-A 9.1330 135.75 0.0018 0.000 39 43 -0.20105 40 44 0.56247 41 43 -0.26598 41 45 0.23946 13 Singlet-A 9.2738 133.69 0.0013 0.000 35 42 -0.13446 38 45 0.22561 39 42 0.11501 39 44 0.61591 14 Singlet-A 9.2957 133.38 0.0028 0.000 38 42 0.10459 38 44 0.62666 39 45 0.25733 15 Singlet-A 9.3243 132.97 0.0003 0.000 35 42 0.52675 37 43 -0.37534 39 44 0.14509 41 44 0.12497 16 Singlet-A 9.3478 132.63 0.0002 0.000 35 42 0.38422 37 43 0.57415 17 Singlet-A 9.4406 131.33 0.0109 0.000 34 42 0.23002 36 43 0.65351 18 Singlet-A 9.5233 130.19 0.0103 0.000 32 43 0.12334 33 42 0.30843 34 42 0.49475 35 43 0.26185 36 43 -0.24076 19 Singlet-A 9.6680 128.24 0.0462 0.000 33 42 0.48434 34 42 -0.40441 35 43 0.25067 20 Singlet-A 9.7426 127.26 0.0011 0.000 37 44 0.35533 38 44 -0.22084 39 45 0.37191 40 44 0.15508 41 45 -0.34655 PT1931.100S Fri Apr 21 22:37:27 2023 -24.65329 -24.65329 -24.63907 -19.17972 -19.15396 -19.15396 -19.15029 -19.15029 -6.87231 -1.20866 -1.16889 -1.15966 -1.07959 -1.04957 -1.04617 -1.03414 -1.03182 -0.60553 -0.59923 -0.57350 -0.57212 -0.56076 -0.55693 -0.52983 -0.50832 -0.50655 -0.45382 -0.44044 -0.43165 -0.41821 -0.41753 -0.41444 -0.40293 -0.39788 -0.38919 -0.37293 -0.36921 -0.35108 -0.35069 -0.34439 -0.34400 -0.01586 0.00020 0.01981 0.04175 0.04807 0.05859 0.09226 0.09712 0.10736 0.11923 0.12269 0.12500 0.14180 0.15145 0.15575 0.15623 0.16485 0.17206 0.18226 0.18472 0.18522 0.20636 0.21640 0.22385 0.22703 0.24050 0.24127 0.25177 0.26340 0.26346 0.27073 0.28002 0.29019 0.29142 0.30019 0.30903 0.31307 0.31758 0.33077 0.34026 0.36227 0.37337 0.38077 0.39865 0.40254 0.41923 0.44766 0.46593 0.47732 0.48202 0.48456 0.49828 0.50345 0.51638 0.53960 0.55768 0.57086 0.57089 0.60595 0.60910 0.64703 0.65105 0.65602 0.74815 0.91026 0.92002 0.93176 0.94086 0.95896 0.97179 0.98567 0.99160 1.00392 1.00630 1.01009 1.03821 1.05438 1.06509 1.07624 1.09113 1.13619 1.21955 1.23398 1.24081 1.24685 1.27859 1.28684 1.31069 1.31472 1.34035 1.34822 1.35337 1.35972 1.37697 1.39428 1.39866 1.40102 1.40816 1.42094 1.44347 1.44464 1.45862 1.48336 1.49681 1.51409 1.52895 1.56213 1.56725 1.58159 1.59474 1.62053 1.69095 1.71783 1.71951 1.74288 1.77765 1.86826 1.93972 1.95982 1.98812 1.99924 2.00830 2.01755 2.05085 2.07935 2.22108 2.23060 2.24692 2.26381 2.27178 2.29271 2.34210 2.35449 2.41677 2.47368 2.47773 2.53625 2.56871 2.64477 2.66134 2.67417 2.69429 2.80669 2.81672 3.07082 3.07416 3.09906 3.10046 3.14988 3.16662 3.18223 3.18512 3.20337 3.26463 3.27844 3.28708 3.29732 3.29912 3.41275 3.62756 3.66220 3.68185 3.70508 3.73940 3.77699 3.78725 3.80799 3.81001 3.83535 3.83584 3.86445 3.86609 3.87744 3.88762 3.89382 3.89766 3.97083 3.97361 4.08030 4.25091 4.26653 4.38494 4.65235 4.66467 4.94079 4.95636 4.97226 4.97257 5.05466 5.33073 5.34990 5.35462 5.35928 5.47947 5.60372 5.60730 5.63795 5.64154 5.73248 6.29166 6.31510 6.36002 6.40665 6.42217 6.45399 6.46540 6.59716 6.72234 14.53803 49.84614 49.85057 49.87136 49.89301 49.93352 66.81932 66.83584 66.84284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.550784 -0.661688 0.400640 -0.608707 0.313325 0.269727 0.281956 -0.886434 0.550759 -0.661694 0.269711 0.400671 -0.608696 0.313324 0.281951 0.896883 -0.395697 -0.311105 -0.395711 -0.00000 0.0004 2.0484 -0.8914 2.2340 -38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145 10.6935 -5.0771 -5.6164 0.0031 -0.0007 9.6145 -0.0006 0.3821 -3.5432 0.0026 -16.2046 -39.9129 0.0092 3.3133 18.3550 0.0010 -1336.5490 -519.4788 -153.4446 0.0621 -0.0064 0.0127 46.7730 -0.0037 16.2688 -326.1619 -239.8913 -97.7876 86.7158 0.0002 0.0055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0694254 RMSD=2.125e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8318047262 1.2098084975 -0.1146049484 0 2.2124128074 1.839603462 0.330690948 0 2.8991269774 1.1745330043 0.0861446772 0 -3.696132857 -0.3026735541 -0.3395348234 0 -2.9268875412 -0.8843817144 -0.4657849645 0 2.3283067559 2.0107420379 1.270734061 0 -4.2619872615 -0.4252184987 -1.1073047405 0 -0.0003193731 0.7227493554 -0.4216901651 0 0.8301200979 1.2102822383 -0.1125717252 0 -2.2154471703 1.8383959021 0.3253916746 0 -2.3332299824 2.009420102 1.2652227407 0 -2.9011486475 1.1727336567 0.0795811675 0 3.6958972314 -0.3003511367 -0.3317103469 0 2.9273207022 -0.8825713741 -0.4596358271 0 4.2634050945 -0.422355948 -1.0983440589 0 -0.0003024584 -0.7702477188 -0.0465248362 0 1.1557483504 -1.3162081701 -0.6167531416 0 -0.0017747676 -0.8806497217 1.329201139 0 -1.1548075428 -1.3168480104 -0.6192837226 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8318,1.2098,-.1146;2.2124,1.8396,.3307;2.8991,1.1745,.0861;-3.6961,-.3027,-.3395;-2.9269,-.8844,-.4658;2.3283,2.0107,1.2707;-4.262,-.4252,-1.1073;-.0003,.7227,-.4217;.8301,1.2103,-.1126;-2.2154,1.8384,.3254;-2.3332,2.0094,1.2652;-2.9011,1.1727,.0796;3.6959,-.3004,-.3317;2.9273,-.8826,-.4596;4.2634,-.4224,-1.0983;-.0003,-.7702,-.0465;1.1557,-1.3162,-.6168;-.0018,-.8807,1.3292;-1.1548,-1.3168,-.6193; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 552.0510295795 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0172698066 0.000000 3.140412 0.000000 3.736495 0.986761 0.000000 3.246933 6.320559 6.772060 0.000000 2.983007 5.870850 6.203725 0.972657 0.000000 3.542169 0.962497 1.558311 6.651220 6.246143 0.000000 3.927457 7.008217 7.434049 0.961602 1.550764 7.417611 0.000000 1.011383 2.590294 2.978052 3.836311 3.339104 3.153684 4.466510 0.000000 1.661926 1.582169 2.078835 4.777815 4.315957 2.190624 5.440029 1.011371 0.000000 1.582146 4.427863 5.163024 2.686771 2.923290 4.644252 3.371186 2.590288 3.140353 0.000000 2.190338 4.643819 5.428151 3.127064 3.423873 4.661540 3.908511 3.153358 3.541712 0.962499 0.000000 2.078766 5.162972 5.800280 1.727566 2.128335 5.428472 2.411230 2.978014 3.736402 0.986770 1.558307 0.000000 4.777845 2.686802 1.727637 7.392035 6.649838 3.127185 7.996566 3.836254 3.246954 6.320602 6.650986 6.772013 0.000000 4.316031 2.923345 2.128462 6.649875 5.854212 3.424071 7.232897 3.339097 2.983076 5.870945 6.245970 6.203716 0.972654 0.000000 5.439933 3.371227 2.411291 7.996522 7.232835 3.908593 8.525398 4.466371 3.927429 7.008106 7.417249 7.433885 0.961602 1.550764 0.000000 2.148640 3.442343 3.493775 3.736796 2.958666 3.858950 4.405253 1.539412 2.148596 3.442413 3.858729 3.493707 3.736847 2.958759 4.405287 0.000000 3.253195 3.460251 3.120453 4.964358 4.108185 4.000762 5.512383 2.351997 2.596803 4.712125 5.174418 4.810211 2.750558 1.830627 3.269317 1.399888 0.000000 2.672740 3.646838 3.766191 4.094755 3.431949 3.713872 4.928832 2.374134 2.672593 3.647079 3.713796 3.766205 4.094893 3.432134 4.928972 1.380150 2.305712 0.000000 2.596733 4.712092 4.810301 2.750481 1.830534 5.174660 3.269210 2.351987 3.253165 3.460193 4.000513 3.120278 4.964403 4.108267 5.512408 1.399895 2.310557 2.305720 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.831,1.1512,-.3349;2.2139,1.8626,-.0438;2.9002,1.1595,-.135;-3.696,-.3718,-.2149;-2.9271,-.9675,-.2094;2.3309,2.2385,.8345;-4.2627,-.6617,-.9357;0,.6076,-.5268;.831,1.1513,-.3347;-2.2139,1.8627,-.0443;-2.3306,2.2385,.8341;-2.9001,1.1594,-.1352;3.696,-.3718,-.2152;2.9271,-.9675,-.2097;4.2627,-.6616,-.9361;0,-.7645,.171;1.1553,-1.4243,-.2647;0,-.5662,1.5369;-1.1553,-1.4242,-.2647; 1.7680095 0.6438774 0.5284472 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.58D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.073459918312 -707.091228018175 -0.017768099863 -707.109147899287 -0.017919881112 -707.109349899623 -0.000202000336 -707.109366259382 -0.000016359759 -707.109367323748 -0.000001064367 -707.109367398226 -0.000000074477 -707.109367409289 -0.000000011063 -707.109367409322 -0.000000000033 -707.109367409396 -0.000000000075 -707.109367409 10 7.048279237429e+02 -2.782932464188e+03 8.189614132629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT924.300S Fri Apr 21 22:39:23 2023 -24.65080 -24.65079 -24.63587 -19.17639 -19.15292 -19.15291 -19.14898 -19.14897 -6.86065 -1.20391 -1.16491 -1.15516 -1.07595 -1.04714 -1.04352 -1.03155 -1.02921 -0.60181 -0.59480 -0.57070 -0.56941 -0.55790 -0.55435 -0.52581 -0.50428 -0.50289 -0.45271 -0.43951 -0.42971 -0.41654 -0.41532 -0.41342 -0.40178 -0.39674 -0.38784 -0.37142 -0.36784 -0.35037 -0.35007 -0.34384 -0.34344 -0.01590 0.00038 0.01940 0.04100 0.04706 0.05778 0.09079 0.09555 0.10370 0.11724 0.12071 0.12443 0.14107 0.15038 0.15063 0.15509 0.16157 0.17096 0.18014 0.18144 0.18256 0.20231 0.20496 0.21931 0.22021 0.23456 0.23745 0.24806 0.25848 0.25859 0.26256 0.26966 0.27470 0.28242 0.28457 0.28917 0.30318 0.30581 0.31306 0.33098 0.35873 0.36136 0.36747 0.38686 0.39436 0.40025 0.41710 0.43554 0.43756 0.44132 0.45212 0.46163 0.46301 0.47576 0.48934 0.50413 0.52100 0.52143 0.52804 0.55121 0.56190 0.56553 0.59838 0.61766 0.62889 0.63535 0.64163 0.64661 0.66729 0.67546 0.69657 0.70771 0.71513 0.73400 0.75012 0.75805 0.77781 0.78628 0.80321 0.81611 0.81899 0.83290 0.84241 0.84806 0.87116 0.87913 0.88471 0.93244 0.93569 0.93665 0.94452 0.96511 0.97563 0.97635 1.00255 1.01433 1.01775 1.02899 1.03116 1.04618 1.05779 1.08158 1.09635 1.09815 1.11201 1.11690 1.13947 1.14711 1.14966 1.15622 1.17156 1.19245 1.19289 1.20811 1.21149 1.23036 1.23725 1.25376 1.27125 1.27250 1.30539 1.30825 1.31071 1.32444 1.33194 1.33639 1.35858 1.36159 1.37898 1.38286 1.40404 1.41581 1.43376 1.43523 1.44490 1.44543 1.48152 1.49719 1.51571 1.51754 1.53344 1.53625 1.55339 1.55823 1.59870 1.60250 1.61954 1.62253 1.64504 1.65737 1.65952 1.67044 1.69664 1.72829 1.73032 1.75451 1.77402 1.78613 1.82122 1.83546 1.83714 1.89331 1.99302 2.00155 2.01478 2.06034 2.09166 2.14665 2.14670 2.19715 2.20148 2.22163 2.30008 2.33833 2.37898 2.39238 2.51884 2.56654 2.57700 2.63514 2.65849 2.70923 2.73264 2.74082 2.75102 2.76490 2.77649 2.80054 2.82886 2.85484 2.87465 2.98309 3.00091 3.10112 3.11445 3.12319 3.12679 3.16993 3.21026 3.23812 3.27408 3.29545 3.30882 3.31477 3.32834 3.32995 3.38445 3.39266 3.40798 3.40987 3.42307 3.42563 3.46548 3.47733 3.47884 3.49494 3.50093 3.58764 3.62455 3.68261 3.71265 3.72178 3.72837 3.74673 3.76301 3.97453 3.98240 3.99343 4.01335 4.07465 4.08640 4.09343 4.14642 4.15203 4.17947 4.20040 4.28583 4.29111 4.31162 4.32061 4.44039 4.60422 4.61262 4.61948 4.62140 4.64214 4.66887 4.67131 4.67856 4.70942 4.71154 4.72429 4.75063 4.76128 4.78048 4.80965 4.81527 4.81883 4.83154 4.88082 4.88369 4.92573 4.94879 4.95709 4.99709 5.03770 5.04289 5.06005 5.09062 5.09225 5.09840 5.11924 5.13183 5.13924 5.14313 5.16196 5.17038 5.21209 5.22449 5.22579 5.25121 5.26626 5.28912 5.30954 5.36322 5.38221 5.39196 5.39448 5.42810 5.43028 5.44266 5.47123 5.50702 5.52942 5.55284 5.55505 5.56882 5.58160 5.60199 5.60856 5.66433 5.69565 5.70578 5.74758 5.75003 5.78022 5.78040 5.81230 5.86357 5.90165 6.08843 6.38028 6.42699 6.49244 6.49606 6.54465 6.61759 6.64649 6.65057 6.65169 6.66162 6.66309 6.72289 6.72456 6.76151 6.78457 6.81371 6.87194 6.91829 6.92829 6.93406 6.94844 6.94894 6.98780 6.98975 6.99862 7.02327 7.04484 7.05928 7.07259 7.16870 7.18894 7.23924 7.34287 7.34896 7.45030 7.45678 7.47239 7.63933 8.02293 8.03191 14.34106 14.34113 14.36455 14.37569 14.38364 14.38504 14.41024 14.41343 14.42718 14.43161 14.44516 14.44733 14.45408 14.47796 14.56328 14.64931 14.65006 14.65265 14.65291 14.79761 14.95166 15.03168 15.03372 15.05830 15.05857 16.01594 19.33001 19.34612 19.35141 19.37271 19.37540 19.38261 19.40436 19.42554 19.45331 19.46696 19.51757 19.58243 19.58877 19.60821 19.69024 49.97918 49.97929 50.00311 50.00891 50.07047 66.99494 67.07061 67.08913 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.600158 -0.667471 0.435763 -0.631334 0.383230 0.226259 0.237310 -1.077427 0.600097 -0.667572 0.226278 0.435839 -0.631316 0.383228 0.237312 1.288840 -0.497366 -0.384489 -0.497339 -0.00000 0.0004 2.1306 -0.8986 2.3123 -37.6850 -53.1761 -54.0084 0.0030 -0.0006 9.1436 10.6048 -4.8863 -5.7186 0.0030 -0.0006 9.1436 -0.0007 1.2051 -3.4049 0.0024 -14.8094 -37.9765 0.0087 3.3974 17.4926 0.0011 -1322.8239 -514.4042 -152.8193 0.0593 -0.0058 0.0119 44.4154 -0.0035 15.5991 -327.4516 -239.6368 -97.2109 82.9929 0.0012 0.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1093674 RMSD=2.942e-09 Dipole=0.0000371,0.8958731,-0.1582508 Quadrupole=7.8844151,-6.6113623,-1.2730527,-0.0001551,0.0081721,6.2597532 PG=C01 [X(B1F3H10O5)] 0 -0.8318047262 1.2098084975 -0.1146049484 0 2.2124128074 1.839603462 0.330690948 0 2.8991269774 1.1745330043 0.0861446772 0 -3.696132857 -0.3026735541 -0.3395348234 0 -2.9268875412 -0.8843817144 -0.4657849645 0 2.3283067559 2.0107420379 1.270734061 0 -4.2619872615 -0.4252184987 -1.1073047405 0 -0.0003193731 0.7227493554 -0.4216901651 0 0.8301200979 1.2102822383 -0.1125717252 0 -2.2154471703 1.8383959021 0.3253916746 0 -2.3332299824 2.009420102 1.2652227407 0 -2.9011486475 1.1727336567 0.0795811675 0 3.6958972314 -0.3003511367 -0.3317103469 0 2.9273207022 -0.8825713741 -0.4596358271 0 4.2634050945 -0.422355948 -1.0983440589 0 -0.0003024584 -0.7702477188 -0.0465248362 0 1.1557483504 -1.3162081701 -0.6167531416 0 -0.0017747676 -0.8806497217 1.329201139 0 -1.1548075428 -1.3168480104 -0.6192837226