Gaussian 16 GINC-CIBELES2-157 LAMSABHI Optimization 5H2O-BF3/ CONF8 water 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 scrf=(smd,Solvent=Water) 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:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070952/Gau-20518.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070952/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF8/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0353 1.4847 0.9642 0.9888 1.4773 0.9644 0.9642 1.7226 1.7221 1.0375 1.5041 0.9641 0.9881 0.964 0.9637 1.3885 1.4002 1.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0949 107.7339 103.6861 103.9359 99.5936 105.0976 109.601 113.7519 115.789 106.4236 102.6996 105.0206 103.8678 100.8558 103.7038 107.9411 110.3275 107.2779 109.8512 111.1743 110.2125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 6 5 4 7 6 -1 -1 -1 -1 -2 -2 -2 -2 176.8427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3549 180.3543 172.2702 181.7691 174.4349 181.8067 176.5556 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -113.7905 115.95 135.4221 5.1626 -175.6387 -69.2853 -63.9295 42.4238 -12.6557 97.1337 93.7601 -156.4504 158.1147 -92.3896 -71.2229 38.2728 171.0671 -68.894 51.1781 -60.6403 59.3987 179.4707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 556.1953137876 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= 2.25D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 32 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00163 0.00335 0.00531 0.00641 0.01076 0.01471 0.01703 0.02168 0.02463 0.02940 0.03438 0.03970 0.04365 0.04607 0.04878 0.05502 0.06844 0.07055 0.07229 0.07456 0.08316 0.09169 0.09865 0.11152 0.11577 0.12197 0.12454 0.14736 0.15208 0.15904 0.16270 0.22883 0.25274 0.25815 0.30632 0.39294 0.40224 0.41554 0.43119 0.48375 0.49831 0.50030 0.54163 0.54573 0.54583 0.54756 0.54891 0.57298 0.71395 0.83985 -4.16514712e-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 1.94076 2.88983 1.82588 1.86496 2.89574 1.83561 1.82492 3.33652 3.33114 1.93964 2.83051 1.82557 1.86468 1.82510 1.83435 2.65757 2.67536 2.63188 1.84404 1.92814 1.78864 1.83321 1.68839 1.95195 1.90581 1.99624 2.00681 1.93726 1.78146 1.84868 1.95287 1.67325 1.83232 1.88245 1.92401 1.88840 1.90530 1.94246 1.92089 3.09010 2.99500 3.12591 2.91694 3.11479 2.98296 3.18593 3.05054 -1.82390 2.19864 2.50427 0.24362 2.56396 -1.85179 -1.73972 0.12771 0.07300 2.06197 1.94359 -2.35062 2.51988 -1.80322 -1.51063 0.44945 3.12488 -1.07957 1.02176 -0.93230 1.14644 -3.03542 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00011 -0.00000 -0.00001 -0.00008 0.00000 -0.00000 -0.00006 0.00009 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00012 -0.00002 0.00001 0.00000 -0.00002 0.00006 0.00006 0.00004 0.00014 -0.00000 0.00001 -0.00011 -0.00016 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00007 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00007 -0.00023 -0.00013 -0.00029 0.00015 0.00005 0.00030 0.00020 -0.00013 0.00003 -0.00012 0.00003 0.00003 0.00010 0.00019 0.00026 0.00007 0.00008 0.00007 0.00026 0.00026 0.00026 -0.00002 0.00010 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00015 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00005 -0.00008 -0.00000 0.00001 -0.00006 0.00003 0.00001 0.00006 -0.00007 -0.00008 -0.00004 0.00000 0.00009 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00009 0.00005 0.00008 0.00003 -0.00005 -0.00001 -0.00005 -0.00005 -0.00016 -0.00001 -0.00012 -0.00004 -0.00000 -0.00003 0.00000 0.00004 -0.00009 0.00004 -0.00009 0.00001 -0.00012 0.00013 0.00001 -0.00007 -0.00009 -0.00008 0.00004 0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00006 0.00001 -0.00000 0.00008 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00000 0.00017 -0.00010 0.00001 0.00001 -0.00008 0.00009 0.00007 0.00010 0.00007 -0.00009 -0.00003 -0.00011 -0.00007 -0.00003 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00016 0.00001 0.00007 0.00000 -0.00004 -0.00002 -0.00006 -0.00012 -0.00039 -0.00014 -0.00041 0.00012 0.00005 0.00026 0.00020 -0.00009 -0.00006 -0.00008 -0.00005 0.00004 -0.00001 0.00032 0.00027 0.00000 -0.00001 -0.00001 0.00030 0.00028 0.00029 1.94075 2.88983 1.82588 1.86495 2.89568 1.83562 1.82492 3.33660 3.33125 1.93964 2.83051 1.82558 1.86468 1.82510 1.83436 2.65760 2.67537 2.63185 1.84404 1.92831 1.78854 1.83322 1.68840 1.95187 1.90590 1.99630 2.00691 1.93733 1.78138 1.84864 1.95276 1.67318 1.83229 1.88243 1.92401 1.88841 1.90530 1.94247 1.92089 3.09012 2.99515 3.12592 2.91701 3.11479 2.98293 3.18590 3.05048 -1.82402 2.19825 2.50413 0.24322 2.56407 -1.85174 -1.73946 0.12791 0.07291 2.06190 1.94351 -2.35068 2.51992 -1.80323 -1.51031 0.44972 3.12488 -1.07958 1.02175 -0.93201 1.14672 -3.03513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000485 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.201780e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.027 1.5292 0.9662 0.9869 1.5324 0.9714 0.9657 1.7656 1.7628 1.0264 1.4978 0.9661 0.9867 0.9658 0.9707 1.4063 1.4157 1.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6556 110.4741 102.4815 105.0352 96.7379 111.8382 109.1946 114.3759 114.9818 110.9969 102.0703 105.9213 111.8911 95.8702 104.9843 107.8567 110.2374 108.1973 109.1657 111.2947 110.0591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 12 1 6 9 10 13 8 10 10 13 8 5 4 7 6 5 4 7 -1 -1 -1 -1 -2 -2 -2 177.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6007 179.1017 167.1284 178.4641 170.9111 182.5403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 -104.5018 125.9725 143.4841 13.9585 146.9039 -106.1 -99.6786 7.3175 4.1825 118.1421 111.3597 -134.6808 144.3787 -103.3167 -86.553 25.7516 179.0423 -61.8548 58.5425 -53.417 65.686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0176126043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; 0.000000 3.035816 0.000000 3.544530 0.964249 0.000000 3.246892 5.188996 6.040694 0.000000 3.060425 4.801745 5.668611 0.964406 0.000000 3.578070 0.988768 1.550488 5.402253 4.870863 0.000000 3.620165 5.059214 5.954458 0.964171 1.519075 5.262957 0.000000 1.035319 2.514483 2.955995 3.886501 3.464514 2.901189 4.230647 0.000000 1.693785 1.477296 1.994985 4.292441 3.878130 1.962467 4.416949 1.037475 0.000000 1.484738 4.164686 4.708545 2.703872 2.974055 4.791645 3.098228 2.518863 3.045934 0.000000 1.985812 4.914517 5.375758 3.128404 3.406454 5.526658 3.713502 2.936266 3.663197 0.964127 0.000000 1.955949 4.451247 5.141635 1.722617 2.109793 4.934462 2.182256 2.882588 3.386044 0.988063 1.549059 0.000000 4.748667 2.706092 3.120635 6.027626 5.300828 1.722141 5.911043 3.956183 3.283548 6.007766 6.682608 5.961491 0.000000 4.660803 3.068597 3.698916 5.416918 4.656474 2.165839 5.271517 3.982655 3.431031 5.799849 6.489400 5.599152 0.963992 0.000000 4.648781 3.008902 3.305685 6.155522 5.365616 2.125955 6.188322 3.739861 3.245282 6.012277 6.574880 6.015381 0.963721 1.515985 0.000000 2.142065 3.428982 3.955088 3.823447 3.113087 3.392946 4.315030 1.504051 2.167087 3.376743 3.625275 3.385146 3.783438 3.618047 3.358991 0.000000 3.260839 3.589727 3.894157 5.153308 4.375455 3.314336 5.578140 2.340257 2.662135 4.639659 4.868335 4.742244 3.316078 3.389286 2.599518 1.388526 0.000000 2.742573 3.631552 4.391879 3.131300 2.248660 3.403383 3.479213 2.384500 2.703754 3.673099 4.106126 3.319930 3.488948 2.981473 3.302352 1.400185 2.282309 0.000000 2.552787 4.671342 5.136016 3.863147 3.269320 4.747043 4.598890 2.327870 3.270442 3.385539 3.263403 3.387312 5.142223 4.930601 4.650829 1.385325 2.288391 2.284730 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:1.0114,-.5203,-1.1157;-1.694,-1.8638,-.8121;-2.2153,-1.8969,-1.6226;2.7775,-.7969,1.5947;2.0162,-.2285,1.7603;-2.2962,-1.469,-.1345;2.5218,-1.6446,1.9763;.0682,-.0936,-1.1015;-.6481,-.8361,-.9915;2.3875,-1.0755,-1.0663;2.9562,-.434,-1.5074;2.6163,-1.0041,-.1077;-3.2211,-.6081,1.0356;-2.6297,-.541,1.7938;-3.2106,.2787,.6586;-.0533,1.0767,-.1646;-1.2852,1.6772,-.3877;.032,.6462,1.1651;.9865,1.9451,-.4541; 1.2538887 0.7340832 0.6495824 -24.64539 -24.64500 -24.64488 -19.15406 -19.14168 -19.14061 -19.13862 -19.13804 -6.86065 -1.20681 -1.16154 -1.15953 -1.05839 -1.03787 -1.03316 -1.02236 -1.01531 -0.58666 -0.57727 -0.54537 -0.54454 -0.54290 -0.54223 -0.53110 -0.50865 -0.49899 -0.44507 -0.43229 -0.42277 -0.41704 -0.41280 -0.40576 -0.40228 -0.39232 -0.38595 -0.37202 -0.36202 -0.34279 -0.33738 -0.33541 -0.33192 -0.00699 0.01567 0.02810 0.03082 0.07334 0.07641 0.09580 0.09986 0.11658 0.12894 0.13569 0.14289 0.14615 0.15598 0.16348 0.16951 0.17330 0.18038 0.18423 0.18702 0.20329 0.20914 0.21875 0.22660 0.23936 0.24644 0.25370 0.26104 0.26326 0.26672 0.27810 0.28948 0.29294 0.29673 0.30647 0.31048 0.31363 0.32906 0.33190 0.35041 0.36052 0.37366 0.38467 0.39286 0.41271 0.43018 0.44543 0.47837 0.48272 0.50406 0.51013 0.51573 0.51742 0.52540 0.54163 0.56181 0.56485 0.57665 0.58408 0.63868 0.64756 0.66995 0.69188 0.75448 0.91703 0.92273 0.93810 0.95061 0.95757 0.96835 0.97902 0.99485 1.00422 1.01929 1.02286 1.04585 1.06684 1.08957 1.11039 1.11706 1.17690 1.20494 1.21446 1.25838 1.27743 1.28550 1.30188 1.31449 1.31651 1.33478 1.34663 1.36139 1.36874 1.38102 1.39690 1.40130 1.40548 1.41875 1.42462 1.44847 1.46110 1.49107 1.49543 1.54334 1.55854 1.57576 1.59343 1.61770 1.63159 1.64020 1.66326 1.68371 1.71905 1.75495 1.77094 1.80786 1.88838 1.95966 1.98281 1.98364 2.00037 2.00358 2.02710 2.04468 2.07451 2.10564 2.14120 2.26298 2.29628 2.31446 2.35944 2.36371 2.37769 2.42017 2.60757 2.61386 2.64314 2.66142 2.67846 2.71337 2.77005 2.78705 2.84457 2.87813 3.07263 3.08671 3.09899 3.11767 3.12880 3.15996 3.16828 3.18611 3.24089 3.25394 3.29755 3.30099 3.32367 3.33062 3.46222 3.55951 3.65433 3.69479 3.70260 3.77565 3.80139 3.80184 3.80327 3.82358 3.83097 3.84485 3.86908 3.88215 3.88775 3.89489 3.91230 3.93879 3.96693 3.98298 4.09953 4.26205 4.27956 4.39794 4.64296 4.65836 4.98553 4.99071 4.99694 5.00878 5.08970 5.34753 5.37385 5.38724 5.40002 5.57006 5.59039 5.60282 5.64983 5.65114 5.81911 6.29760 6.31957 6.32803 6.37556 6.41397 6.44455 6.45566 6.58367 6.60675 14.56442 49.86255 49.87617 49.89562 49.91696 49.96165 66.82739 66.83755 66.84959 1-A. -0.6940 -4.7154 0.4383 4.7863 -51.4821 -64.6851 -46.3541 -1.9356 1.3091 -0.7222 2.6916 -10.5113 7.8197 -1.9356 1.3091 -0.7222 3.8158 -8.1367 5.9039 1.6168 4.2956 -30.8930 -6.7677 -14.9517 13.9323 -22.4104 -1328.1252 -593.9372 -333.4576 -31.5961 -12.5119 -19.7791 -13.0183 -0.8558 -10.2288 -298.1853 -232.8696 -129.1796 12.7809 45.9757 8.9022 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.841;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; 0.000000 3.064367 0.000000 3.576640 0.966216 0.000000 3.208259 5.291481 6.124098 0.000000 2.907275 4.722603 5.588001 0.971363 0.000000 3.607694 0.986892 1.556331 5.552317 4.851590 0.000000 3.787350 5.441603 6.314155 0.965705 1.537145 5.694689 0.000000 1.027007 2.558179 3.044009 3.810648 3.269354 2.920683 4.381231 0.000000 1.673743 1.532359 2.077852 4.292700 3.724623 1.993930 4.678015 1.026412 0.000000 1.529234 4.171594 4.685020 2.733931 2.930010 4.834340 3.235838 2.555216 3.042965 0.000000 2.080988 4.937407 5.355153 3.207928 3.499864 5.605672 3.830838 3.052146 3.701331 0.966052 0.000000 1.985777 4.540072 5.198898 1.765610 2.112669 5.070003 2.306184 2.908237 3.427109 0.986747 1.558817 0.000000 4.711774 2.735543 3.175775 6.162206 5.293759 1.762763 6.328392 3.867714 3.243882 6.042110 6.774057 6.091103 0.000000 5.074478 3.237000 3.830978 6.015113 5.139987 2.304261 6.069293 4.337324 3.750949 6.279888 7.068783 6.190350 0.965799 0.000000 4.243153 2.927114 3.417551 5.703266 4.797079 2.097522 5.997293 3.338328 2.945265 5.639309 6.292499 5.660441 0.970697 1.536167 0.000000 2.137299 3.441488 4.054215 3.634517 2.853968 3.389478 4.291350 1.497842 2.143743 3.434554 3.855328 3.397697 3.635714 3.961253 2.847904 0.000000 3.272186 3.503798 3.957447 4.951137 4.092220 3.140654 5.530812 2.348001 2.598962 4.713809 5.133398 4.765112 2.865450 3.363624 1.940551 1.406324 0.000000 2.698567 3.703850 4.534609 2.855048 1.911158 3.542067 3.327331 2.390582 2.733835 3.625446 4.229768 3.244285 3.618952 3.586823 2.978971 1.415738 2.299858 0.000000 2.624421 4.706387 5.232602 3.717326 3.120232 4.745044 4.571165 2.342256 3.265489 3.583611 3.670419 3.499840 4.950839 5.272010 4.090558 1.392733 2.310858 2.301433 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:.9919,-.8609,-.9199;-1.7183,-2.0714,-.1585;-2.2017,-2.4712,-.8934;2.8548,-.0373,1.5588;1.9643,.3502,1.5377;-2.3575,-1.4601,.2794;2.872,-.5822,2.356;.0601,-.4367,-1.0007;-.646,-1.11,-.6819;2.374,-1.4814,-.7122;2.9793,-1.2229,-1.4194;2.6898,-1.0154,.0982;-3.2749,-.1025,.9295;-3.1516,-.008,1.8827;-2.7207,.5899,.5349;-.0514,.9299,-.3978;-1.3657,1.3861,-.6035;.2091,.8745,.9927;.8757,1.7588,-1.0248; 1.3317945 0.7344103 0.6418974 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= 2.14D-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 -2.73049177e-01 -1.85517899e+00 1.72421158e-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 0.003605858 -0.002557590 -0.000493213 0.000953620 0.001155385 0.001701783 0.001163913 0.001979844 -0.001204753 -0.001725910 0.001077010 0.000091018 0.003716058 -0.003400895 -0.002009529 0.000366941 -0.000164839 0.000282863 -0.000440252 0.001317936 0.002639666 -0.000520926 0.002179104 0.000472402 -0.002621168 -0.002883762 -0.001730218 -0.001240066 0.002084432 0.000622048 -0.001934716 0.000433379 -0.002114706 -0.000393831 -0.000231389 0.000744362 0.001289568 0.001633615 0.001086625 -0.001574217 -0.001077795 0.002739060 0.000162151 -0.001912232 -0.003577943 0.001074557 0.007662993 -0.000263733 0.008785104 -0.002710110 -0.002576885 -0.002116531 -0.001071399 0.008481055 -0.008550152 -0.003513688 -0.004889902 0.008785104 0.002915110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107193424566 -707.107193883578 -0.000000459012 -707.107193884905 -0.000000001327 -707.107193888057 -0.000000003152 -707.107193888142 -0.000000000085 -707.107193888 5 7.048367042040e+02 -2.794374541026e+03 8.243812595421e+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) PT10241.200S Fri Apr 21 22:37:23 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 0.577579 -0.765949 0.335860 -0.612906 0.315678 0.444317 0.314627 -0.912414 0.578347 -0.739768 0.322453 0.435745 -0.577163 0.301438 0.302699 0.910151 -0.414115 -0.415087 -0.401495 -0.00000 -24.65719 -24.65480 -24.65092 -19.16808 -19.13838 -19.13818 -19.13580 -19.13509 -6.87424 -1.21212 -1.16914 -1.16601 -1.06802 -1.03219 -1.02856 -1.01761 -1.01489 -0.59704 -0.58649 -0.54985 -0.54778 -0.54491 -0.53918 -0.53064 -0.51243 -0.50337 -0.44592 -0.43554 -0.42878 -0.41792 -0.41320 -0.40802 -0.40340 -0.39508 -0.38919 -0.37985 -0.36894 -0.34452 -0.33629 -0.33239 -0.33185 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09203 0.10195 0.12240 0.12808 0.14058 0.14406 0.15072 0.15725 0.16270 0.17256 0.17313 0.17731 0.18462 0.19758 0.20283 0.20825 0.21288 0.23063 0.23264 0.24212 0.24663 0.25657 0.26581 0.27236 0.27551 0.28106 0.28817 0.29444 0.29862 0.31103 0.32050 0.32691 0.33736 0.34176 0.35742 0.36571 0.37514 0.38986 0.40589 0.42549 0.43621 0.47022 0.48851 0.50154 0.50677 0.51732 0.52073 0.53311 0.54332 0.54693 0.55563 0.57604 0.58709 0.63934 0.64760 0.66812 0.69920 0.74857 0.92237 0.93823 0.93883 0.94902 0.96804 0.97338 0.98429 0.99885 1.00207 1.02025 1.02980 1.07256 1.07922 1.08327 1.09384 1.09990 1.16923 1.22508 1.22944 1.24048 1.25051 1.28054 1.29082 1.30588 1.32144 1.33813 1.34689 1.35108 1.35630 1.36856 1.37567 1.38330 1.39441 1.40214 1.41680 1.43081 1.45196 1.47274 1.48283 1.52314 1.53595 1.57543 1.58389 1.59047 1.61660 1.63257 1.64542 1.73003 1.73971 1.75335 1.76498 1.80205 1.86258 1.94924 1.97195 2.00149 2.00894 2.01511 2.02424 2.04665 2.08775 2.18191 2.19747 2.25859 2.28312 2.31452 2.33924 2.36696 2.37619 2.40677 2.59176 2.60781 2.62050 2.65636 2.67798 2.69352 2.73286 2.73846 2.81514 2.86801 3.08005 3.08286 3.09551 3.10847 3.11627 3.15674 3.16477 3.19325 3.23229 3.25471 3.29062 3.30398 3.32267 3.32504 3.45364 3.58357 3.65942 3.69746 3.70480 3.76932 3.78776 3.79715 3.80492 3.80707 3.83014 3.83428 3.87077 3.87726 3.87927 3.89097 3.90481 3.92814 3.94997 3.96844 4.08062 4.23667 4.25350 4.37596 4.63228 4.64859 4.98545 4.98835 4.99223 5.00243 5.06781 5.34274 5.36332 5.38133 5.40379 5.52945 5.60811 5.61787 5.64263 5.64612 5.76333 6.29295 6.31958 6.33943 6.36977 6.42189 6.43920 6.48187 6.60067 6.62753 14.53032 49.85530 49.86646 49.88209 49.90942 49.94868 66.81881 66.83032 66.84378 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 0.579850 -0.753852 0.335118 -0.655648 0.321464 0.436688 0.323431 -0.867625 0.570789 -0.745619 0.332567 0.431150 -0.645459 0.316504 0.323777 0.903576 -0.407414 -0.402417 -0.396880 0.00000 7.37323531e-02 -2.03799151e+00 6.95554670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1874 -5.1801 1.7679 5.4766 -51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197 1.3155 -10.0807 8.7652 -1.2216 -2.0551 5.4197 28.3127 -0.9992 26.0332 -17.2931 -26.8191 -4.5078 4.7566 -17.0470 -2.9157 -14.7606 -1368.0052 -569.2818 -258.2004 -31.8351 -55.1349 37.1159 34.8756 -2.3983 -5.6416 -283.5973 -153.3816 -135.4893 13.1642 30.0479 -24.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071939 9.196E-9 6.954E-6 0.7180189,-4.7736336,4.0556147,-1.8504736,0.7077723,-6.7374006 C01 [X(B1F3H10O5)] 0.1114207 1.8309878 1.1303588 -0.000002015 -0.000011623 -0.000006857 -0.000002966 0.000011774 -0.000014998 -0.000002519 0.000004051 0.000000839 -0.000002997 -0.000008805 0.000003479 0.000003738 -0.000003037 0.000000817 -0.000009502 0.000003701 -0.000003955 -0.000001358 0.000004436 -0.000004106 -0.000003355 0.000012093 0.000008951 0.000007080 -0.000005191 0.000000112 -0.000003111 0.000002248 -0.000007858 -0.000005162 -0.000013913 -0.000005295 0.000000641 -0.000004221 -0.000006126 0.000005543 0.000013908 0.000005427 0.000000840 0.000010015 0.000004855 0.000000303 0.000004256 0.000004941 -0.000003988 -0.000020683 0.000000319 0.000007637 0.000002615 0.000006436 0.000001046 0.000001123 0.000002653 0.000010146 -0.000002746 0.000010365 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.8409;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; Gaussian 16 GINC-CIBELES2-157 LAMSABHI Optimization 5H2O-BF3/ CONF8 water 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.841;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; Optimization 5H2O-BF3/ CONF8 water 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/water/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.027 1.5292 0.9662 0.9869 1.5324 0.9714 0.9657 1.7656 1.7628 1.0264 1.4978 0.9661 0.9867 0.9658 0.9707 1.4063 1.4157 1.3927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6556 110.4741 102.4815 105.0352 96.7379 111.8382 109.1946 114.3759 114.9818 110.9969 102.0703 105.9213 111.8911 95.8702 104.9843 107.8567 110.2374 108.1973 109.1657 111.2947 110.0591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 5 4 7 6 5 4 7 6 -1 -1 -1 -1 -2 -2 -2 -2 177.0496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6007 179.1017 167.1284 178.4641 170.9111 182.5403 174.7831 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -104.5018 125.9725 143.4841 13.9585 146.9039 -106.1 -99.6786 7.3175 4.1825 118.1421 111.3597 -134.6808 144.3787 -103.3167 -86.553 25.7516 179.0423 -61.8548 58.5425 -53.417 65.686 -173.9167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00091 0.00253 0.00413 0.00605 0.00777 0.00958 0.00972 0.01065 0.01202 0.01282 0.01301 0.01480 0.01901 0.02076 0.02324 0.02466 0.02944 0.03241 0.03387 0.03491 0.04030 0.04643 0.05059 0.06356 0.06775 0.07604 0.08140 0.08395 0.08482 0.10015 0.10626 0.14201 0.18150 0.19307 0.26875 0.28660 0.32485 0.33435 0.34962 0.39463 0.45133 0.45177 0.49315 0.49818 0.52290 0.52400 0.52477 0.52629 0.61959 0.67132 Angle between quadratic step and forces= 60.48 degrees. 1 2 0.00033359 0.00000016 0.00000005 0.00000002 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 1.94076 2.88983 1.82588 1.86496 2.89574 1.83561 1.82492 3.33652 3.33114 1.93964 2.83051 1.82557 1.86468 1.82510 1.83435 2.65757 2.67536 2.63188 1.84404 1.92814 1.78864 1.83321 1.68839 1.95195 1.90581 1.99624 2.00681 1.93726 1.78146 1.84868 1.95287 1.67325 1.83232 1.88245 1.92401 1.88840 1.90530 1.94246 1.92089 3.09010 2.99500 3.12591 2.91694 3.11479 2.98296 3.18593 3.05054 -1.82390 2.19864 2.50427 0.24362 2.56396 -1.85179 -1.73972 0.12771 0.07300 2.06197 1.94359 -2.35062 2.51988 -1.80322 -1.51063 0.44945 3.12488 -1.07957 1.02176 -0.93230 1.14644 -3.03542 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00030 -0.00001 0.00000 -0.00024 0.00001 -0.00000 0.00030 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00039 -0.00017 -0.00000 0.00000 -0.00067 0.00021 0.00012 0.00017 -0.00009 -0.00027 -0.00008 0.00025 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00002 0.00003 -0.00001 0.00002 0.00022 -0.00001 0.00014 0.00006 0.00005 -0.00005 0.00002 -0.00002 -0.00052 -0.00010 -0.00059 -0.00021 -0.00016 0.00017 0.00022 -0.00004 -0.00027 -0.00013 -0.00036 -0.00022 -0.00050 0.00031 0.00004 -0.00005 -0.00005 -0.00006 0.00053 0.00053 0.00052 -0.00008 0.00030 -0.00001 0.00000 -0.00024 0.00001 -0.00000 0.00030 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00039 -0.00017 -0.00000 0.00000 -0.00067 0.00021 0.00012 0.00017 -0.00009 -0.00027 -0.00008 0.00025 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00002 0.00003 -0.00001 0.00002 0.00022 -0.00001 0.00014 0.00006 0.00005 -0.00005 0.00002 -0.00002 -0.00052 -0.00010 -0.00059 -0.00021 -0.00016 0.00017 0.00022 -0.00004 -0.00027 -0.00013 -0.00036 -0.00022 -0.00050 0.00031 0.00004 -0.00005 -0.00005 -0.00006 0.00053 0.00053 0.00052 1.94068 2.89013 1.82588 1.86496 2.89549 1.83562 1.82492 3.33682 3.33111 1.93967 2.83055 1.82558 1.86467 1.82510 1.83436 2.65757 2.67535 2.63185 1.84404 1.92853 1.78847 1.83321 1.68840 1.95128 1.90602 1.99635 2.00698 1.93717 1.78119 1.84859 1.95312 1.67324 1.83231 1.88241 1.92401 1.88840 1.90532 1.94249 1.92089 3.09012 2.99522 3.12590 2.91709 3.11484 2.98302 3.18588 3.05056 -1.82392 2.19812 2.50417 0.24303 2.56375 -1.85195 -1.73955 0.12793 0.07296 2.06170 1.94347 -2.35098 2.51966 -1.80372 -1.51032 0.44949 3.12483 -1.07962 1.02170 -0.93177 1.14696 -3.03490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000868 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.410331e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.027 1.5292 0.9662 0.9869 1.5324 0.9714 0.9657 1.7656 1.7628 1.0264 1.4978 0.9661 0.9867 0.9658 0.9707 1.4063 1.4157 1.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6556 110.4741 102.4815 105.0352 96.7379 111.8382 109.1946 114.3759 114.9818 110.9969 102.0703 105.9213 111.8911 95.8702 104.9843 107.8567 110.2374 108.1973 109.1657 111.2947 110.0591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 12 1 6 9 10 13 8 10 10 13 8 5 4 7 6 5 4 7 -1 -1 -1 -1 -2 -2 -2 177.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6007 179.1017 167.1284 178.4641 170.9111 182.5403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 -104.5018 125.9725 143.4841 13.9585 146.9039 -106.1 -99.6786 7.3175 4.1825 118.1421 111.3597 -134.6808 144.3787 -103.3167 -86.553 25.7516 179.0423 -61.8548 58.5425 -53.417 65.686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.0574068218 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) -0.0177778543 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.064367 0.000000 3.576640 0.966216 0.000000 3.208259 5.291481 6.124098 0.000000 2.907275 4.722603 5.588001 0.971363 0.000000 3.607694 0.986892 1.556331 5.552317 4.851590 0.000000 3.787350 5.441603 6.314155 0.965705 1.537145 5.694689 0.000000 1.027007 2.558179 3.044009 3.810648 3.269354 2.920683 4.381231 0.000000 1.673743 1.532359 2.077852 4.292700 3.724623 1.993930 4.678015 1.026412 0.000000 1.529234 4.171594 4.685020 2.733931 2.930010 4.834340 3.235838 2.555216 3.042965 0.000000 2.080988 4.937407 5.355153 3.207928 3.499864 5.605672 3.830838 3.052146 3.701331 0.966052 0.000000 1.985777 4.540072 5.198898 1.765610 2.112669 5.070003 2.306184 2.908237 3.427109 0.986747 1.558817 0.000000 4.711774 2.735543 3.175775 6.162206 5.293759 1.762763 6.328392 3.867714 3.243882 6.042110 6.774057 6.091103 0.000000 5.074478 3.237000 3.830978 6.015113 5.139987 2.304261 6.069293 4.337324 3.750949 6.279888 7.068783 6.190350 0.965799 0.000000 4.243153 2.927114 3.417551 5.703266 4.797079 2.097522 5.997293 3.338328 2.945265 5.639309 6.292499 5.660441 0.970697 1.536167 0.000000 2.137299 3.441488 4.054215 3.634517 2.853968 3.389478 4.291350 1.497842 2.143743 3.434554 3.855328 3.397697 3.635714 3.961253 2.847904 0.000000 3.272186 3.503798 3.957447 4.951137 4.092220 3.140654 5.530812 2.348001 2.598962 4.713809 5.133398 4.765112 2.865450 3.363624 1.940551 1.406324 0.000000 2.698567 3.703850 4.534609 2.855048 1.911158 3.542067 3.327331 2.390582 2.733835 3.625446 4.229768 3.244285 3.618952 3.586823 2.978971 1.415738 2.299858 0.000000 2.624421 4.706387 5.232602 3.717326 3.120232 4.745044 4.571165 2.342256 3.265489 3.583611 3.670419 3.499840 4.950839 5.272010 4.090558 1.392733 2.310858 2.301433 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:.9919,-.8609,-.9199;-1.7183,-2.0714,-.1585;-2.2017,-2.4712,-.8934;2.8548,-.0373,1.5588;1.9643,.3502,1.5377;-2.3575,-1.4601,.2794;2.872,-.5822,2.356;.0601,-.4367,-1.0007;-.646,-1.11,-.6819;2.374,-1.4814,-.7122;2.9793,-1.2229,-1.4194;2.6898,-1.0154,.0982;-3.2749,-.1025,.9295;-3.1516,-.008,1.8827;-2.7207,.5899,.5349;-.0514,.9299,-.3978;-1.3657,1.3861,-.6035;.2091,.8745,.9927;.8757,1.7588,-1.0248; 1.3317945 0.7344103 0.6418974 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= 2.14D-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 -707.107193888157 -707.107193888 1 7.048366836195e+02 -2.794374548538e+03 8.243812876393e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.63D+01 1.20D+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= 1.60D+00 1.53D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.50D-02 2.44D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.04D-05 1.17D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.57D-07 4.05D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-10 1.31D-06. 6 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.79D-13 3.86D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.16D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.355 -0.424 68.581 -1.348 0.925 68.376 68.914 -0.101 64.277 -1.363 0.219 66.209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2361.200S Fri Apr 21 22:42:20 2023 -24.65719 -24.65480 -24.65092 -19.16808 -19.13838 -19.13818 -19.13580 -19.13509 -6.87424 -1.21212 -1.16914 -1.16601 -1.06802 -1.03219 -1.02856 -1.01761 -1.01489 -0.59704 -0.58648 -0.54985 -0.54778 -0.54491 -0.53918 -0.53064 -0.51243 -0.50337 -0.44592 -0.43554 -0.42878 -0.41792 -0.41320 -0.40802 -0.40340 -0.39508 -0.38919 -0.37985 -0.36894 -0.34452 -0.33629 -0.33239 -0.33184 -0.00490 0.01811 0.02982 0.03074 0.07406 0.07830 0.09203 0.10195 0.12240 0.12808 0.14058 0.14406 0.15072 0.15725 0.16270 0.17256 0.17313 0.17731 0.18462 0.19758 0.20283 0.20825 0.21288 0.23063 0.23264 0.24212 0.24663 0.25657 0.26581 0.27236 0.27551 0.28106 0.28817 0.29444 0.29862 0.31103 0.32050 0.32691 0.33736 0.34176 0.35742 0.36571 0.37514 0.38986 0.40589 0.42549 0.43621 0.47022 0.48851 0.50154 0.50677 0.51732 0.52073 0.53311 0.54332 0.54693 0.55563 0.57604 0.58709 0.63934 0.64760 0.66812 0.69920 0.74857 0.92237 0.93823 0.93883 0.94902 0.96804 0.97338 0.98430 0.99885 1.00207 1.02025 1.02980 1.07256 1.07922 1.08327 1.09384 1.09991 1.16923 1.22508 1.22944 1.24048 1.25051 1.28054 1.29082 1.30588 1.32144 1.33813 1.34689 1.35108 1.35630 1.36856 1.37567 1.38330 1.39441 1.40214 1.41680 1.43081 1.45196 1.47274 1.48283 1.52314 1.53595 1.57543 1.58389 1.59047 1.61660 1.63257 1.64542 1.73003 1.73971 1.75335 1.76498 1.80205 1.86258 1.94924 1.97195 2.00149 2.00894 2.01511 2.02424 2.04665 2.08775 2.18191 2.19747 2.25859 2.28312 2.31452 2.33924 2.36696 2.37619 2.40677 2.59176 2.60781 2.62050 2.65636 2.67798 2.69352 2.73286 2.73846 2.81514 2.86801 3.08005 3.08286 3.09551 3.10847 3.11627 3.15674 3.16477 3.19325 3.23229 3.25471 3.29062 3.30398 3.32267 3.32504 3.45364 3.58357 3.65942 3.69746 3.70480 3.76932 3.78776 3.79715 3.80492 3.80707 3.83014 3.83428 3.87077 3.87726 3.87927 3.89097 3.90481 3.92814 3.94997 3.96844 4.08062 4.23667 4.25350 4.37596 4.63228 4.64859 4.98545 4.98835 4.99223 5.00243 5.06781 5.34274 5.36332 5.38133 5.40379 5.52945 5.60811 5.61787 5.64263 5.64612 5.76333 6.29295 6.31958 6.33943 6.36977 6.42189 6.43920 6.48187 6.60067 6.62753 14.53032 49.85530 49.86646 49.88209 49.90942 49.94868 66.81881 66.83032 66.84378 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 0.579850 -0.753853 0.335118 -0.655647 0.321464 0.436688 0.323430 -0.867623 0.570788 -0.745619 0.332567 0.431150 -0.645459 0.316504 0.323777 0.903575 -0.407414 -0.402417 -0.396880 -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 0.017954 -0.010753 0.283015 0.018098 -0.005178 0.903575 -0.407414 -0.402417 -0.396880 0.00000 7.37320501e-02 -2.03799160e+00 6.95553575e-01 7.33553912e+01 -4.23774103e-01 6.85808657e+01 -1.34844951e+00 9.25184863e-01 6.83760789e+01 -16.3261 -12.7692 -0.0009 -0.0005 0.0004 6.5673 19.3762 43.3863 45.2167 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 12.6878 42.2937 44.2844 73.1547 94.7766 101.2626 130.1735 142.3200 204.8266 218.1188 226.1180 247.3160 249.4977 269.7416 298.3915 305.7310 343.6698 359.9611 378.7977 392.9682 467.6374 474.8837 499.4903 504.5112 511.1112 524.2561 535.0013 737.4073 820.3303 836.1423 923.6704 954.8691 991.1043 1038.0948 1172.7728 1335.2574 1600.1036 1601.4780 1614.1317 1624.8804 1710.3201 2522.7248 2672.6636 3368.6454 3372.8307 3694.8086 3708.3704 3814.7451 3819.0903 3831.8231 3834.8634 6.1795 5.3202 7.3871 6.1003 8.7953 8.6269 5.1987 7.2428 3.4682 3.3599 1.6050 7.5375 6.5800 1.0402 1.0788 1.0703 3.8414 1.9122 1.9015 1.3925 1.5760 1.6511 2.2292 2.9284 1.9332 1.5821 1.2094 11.7173 1.0597 1.0692 7.7018 1.1929 5.1508 6.0903 1.0990 1.1329 1.0802 1.0791 1.0737 1.0721 1.0595 1.1325 1.0547 1.0649 1.0649 1.0551 1.0531 1.0667 1.0668 1.0750 1.0732 0.0006 0.0056 0.0085 0.0192 0.0465 0.0521 0.0519 0.0864 0.0857 0.0942 0.0483 0.2716 0.2413 0.0446 0.0566 0.0589 0.2673 0.1460 0.1608 0.1267 0.2031 0.2194 0.3277 0.4392 0.2975 0.2562 0.2040 3.7540 0.4201 0.4404 3.8715 0.6408 2.9810 3.8669 0.8905 1.1901 1.6295 1.6307 1.6483 1.6677 1.8260 4.2464 4.4387 7.1201 7.1377 8.4866 8.5330 9.1458 9.1675 9.2998 9.2993 1.3784 1.1425 6.2832 3.6321 1.0661 14.2079 38.2541 7.4679 181.8738 78.7482 28.2594 18.4811 48.3379 181.6080 269.1073 273.1645 0.9782 240.0416 1.0454 159.7566 105.7167 146.4330 82.4022 6.0878 233.9835 151.6011 212.3779 2.5148 262.7145 136.3280 602.3094 6.1591 599.4062 508.4935 423.9065 62.4694 174.0189 145.7109 53.2077 121.8361 125.7061 4221.5661 1544.9914 1109.7852 1094.9719 375.6519 274.1413 157.9997 157.6867 183.8364 202.7558 -0.04 -0.08 0.05 -0.14 0.02 -0.12 -0.12 0.06 -0.16 0.20 0.32 -0.22 0.18 0.29 -0.18 -0.13 0.03 -0.13 0.31 0.44 -0.14 -0.02 -0.04 0.03 -0.06 -0.02 -0.03 -0.03 -0.08 0.08 -0.07 -0.20 0.00 0.02 0.06 -0.02 -0.12 0.03 -0.11 -0.22 -0.04 -0.09 -0.05 0.04 0.00 0.02 -0.06 0.08 0.04 -0.01 0.06 -0.02 -0.13 0.08 0.06 -0.07 0.13 0.01 0.02 -0.06 0.08 -0.02 0.30 0.17 -0.22 0.35 -0.02 -0.06 -0.07 -0.03 -0.08 -0.04 0.00 0.02 0.12 -0.00 -0.13 -0.12 -0.02 -0.03 0.04 0.04 -0.04 0.15 0.08 0.12 -0.21 0.02 0.27 -0.21 0.06 0.08 -0.18 -0.16 0.08 -0.23 -0.42 0.17 -0.20 -0.08 0.06 -0.15 0.00 -0.02 0.05 0.03 0.02 -0.01 -0.06 -0.05 0.06 0.06 -0.06 0.09 0.00 0.00 0.09 -0.02 -0.00 -0.01 0.09 -0.03 -0.07 0.15 -0.11 0.04 0.19 -0.03 0.03 -0.10 -0.03 -0.09 0.11 -0.10 0.04 0.01 0.02 0.10 -0.01 0.03 0.09 -0.03 -0.06 0.06 -0.03 -0.09 0.05 0.02 -0.09 0.05 -0.25 -0.11 -0.20 -0.63 -0.21 -0.14 -0.12 -0.06 0.08 0.03 0.06 0.02 -0.03 -0.03 0.21 0.27 0.18 -0.02 -0.12 0.07 -0.19 0.02 -0.07 0.02 -0.24 0.05 -0.11 -0.28 0.20 -0.16 0.05 0.01 0.16 0.03 -0.03 0.15 -0.17 0.09 -0.05 0.01 -0.12 0.07 -0.01 -0.12 0.03 -0.04 -0.09 -0.00 0.21 0.28 -0.08 0.10 0.55 -0.08 0.14 0.24 -0.03 -0.07 0.12 0.10 0.04 0.08 0.09 -0.04 0.08 0.06 0.01 -0.10 -0.01 0.00 -0.11 0.03 0.07 -0.05 -0.02 -0.02 -0.13 -0.09 0.05 -0.06 0.21 -0.13 -0.13 -0.14 -0.06 0.13 -0.32 -0.13 -0.03 -0.18 -0.13 -0.01 -0.15 -0.10 -0.13 -0.10 -0.12 -0.01 -0.17 0.04 -0.05 0.37 -0.01 -0.06 0.24 0.09 -0.06 -0.14 -0.05 0.12 -0.20 0.09 -0.05 -0.15 0.08 -0.08 -0.00 0.21 -0.11 -0.02 0.05 -0.09 -0.05 0.02 0.05 0.10 0.03 0.02 -0.08 -0.09 0.37 0.14 0.08 -0.10 0.00 -0.25 0.00 -0.05 -0.04 -0.23 0.01 -0.02 -0.24 0.01 -0.02 0.09 0.11 -0.02 0.10 0.11 -0.05 -0.23 0.00 -0.06 0.03 0.07 -0.26 0.00 -0.03 -0.22 -0.02 0.03 -0.20 0.20 0.02 -0.22 0.24 0.02 -0.20 0.18 0.03 0.15 -0.16 -0.08 -0.00 -0.22 -0.06 0.17 -0.10 0.04 0.01 0.02 -0.02 0.10 0.30 0.09 0.10 -0.02 -0.03 0.16 -0.20 -0.10 -0.02 0.02 0.07 -0.02 -0.13 -0.02 -0.02 -0.09 -0.04 0.27 -0.10 0.04 0.30 -0.03 0.15 0.01 -0.07 -0.05 0.30 -0.14 0.01 -0.04 -0.01 0.06 -0.02 -0.04 0.02 -0.06 0.05 0.04 -0.08 0.04 0.02 0.02 0.00 0.04 0.22 0.17 -0.17 0.38 0.29 -0.20 0.26 0.04 -0.35 -0.08 -0.00 0.04 -0.10 -0.03 -0.02 -0.09 0.03 0.03 -0.13 0.03 0.02 -0.02 0.04 0.04 -0.04 0.03 0.03 -0.03 0.01 0.03 0.34 -0.13 0.06 0.38 -0.04 0.18 -0.07 -0.03 0.06 0.37 -0.19 0.02 -0.02 0.04 -0.01 -0.03 0.06 0.00 -0.02 0.05 0.04 -0.04 0.05 0.02 0.05 -0.00 0.04 -0.22 -0.20 0.16 -0.08 -0.20 0.15 -0.37 -0.12 0.10 -0.03 0.06 -0.05 0.02 0.10 -0.24 -0.17 0.07 -0.03 0.12 -0.02 0.04 -0.10 -0.00 -0.01 -0.01 0.24 0.03 -0.06 0.26 0.05 0.04 0.03 0.08 0.03 -0.02 0.02 0.03 0.29 0.06 0.02 0.03 0.08 -0.07 -0.02 0.02 -0.11 -0.03 0.07 0.09 -0.08 -0.06 0.06 -0.04 -0.07 0.09 -0.08 -0.07 0.18 -0.12 -0.09 -0.57 -0.25 0.02 0.20 0.14 0.40 -0.05 -0.02 0.00 -0.04 0.03 0.01 -0.07 -0.01 0.00 -0.03 -0.06 -0.03 0.10 -0.02 0.09 -0.02 0.06 0.01 -0.07 0.12 0.01 -0.05 -0.12 -0.19 -0.01 -0.02 -0.00 0.03 0.09 0.05 0.06 -0.16 -0.23 0.06 -0.01 0.01 0.04 0.02 -0.01 -0.11 0.19 0.17 -0.11 0.21 0.18 -0.14 0.21 0.21 0.08 -0.03 -0.02 -0.58 -0.08 0.07 0.20 0.08 0.35 0.03 -0.04 -0.01 0.01 -0.08 -0.03 0.00 0.00 0.00 0.02 -0.00 0.01 -0.02 -0.01 0.03 0.01 0.15 0.03 0.07 0.05 0.04 -0.01 -0.02 -0.04 -0.00 -0.00 -0.01 -0.04 0.16 -0.04 0.01 -0.03 -0.05 -0.02 -0.01 0.02 -0.05 -0.01 0.05 -0.03 0.04 0.03 -0.05 0.06 0.03 -0.04 0.04 0.03 -0.00 -0.08 -0.04 0.78 -0.09 -0.14 -0.25 -0.10 -0.45 0.00 -0.03 0.01 -0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 -0.03 -0.01 -0.13 0.08 0.03 0.27 0.01 -0.14 0.34 -0.04 -0.17 -0.02 -0.11 -0.17 -0.04 -0.14 0.00 0.18 -0.10 -0.13 0.19 -0.07 -0.14 -0.11 -0.01 0.01 -0.08 -0.12 0.03 0.26 -0.01 0.19 0.31 0.03 0.25 0.11 0.08 0.21 -0.10 0.14 0.07 -0.01 0.09 0.06 -0.06 0.10 0.06 -0.11 -0.01 0.01 -0.06 0.20 0.12 -0.11 -0.03 0.01 -0.05 -0.18 -0.11 0.03 -0.02 -0.01 0.31 0.11 -0.16 0.35 0.16 -0.21 0.05 0.07 0.13 0.07 0.10 0.06 0.25 -0.03 -0.07 -0.07 0.01 0.09 0.00 -0.02 0.06 -0.01 -0.07 0.05 -0.30 0.05 -0.14 -0.34 0.00 -0.20 -0.15 -0.03 -0.16 -0.06 0.11 0.06 -0.28 0.18 0.08 0.04 0.05 0.12 0.01 -0.10 0.02 -0.02 -0.14 0.01 -0.03 0.08 0.06 0.05 -0.16 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.01 -0.16 -0.31 0.28 -0.00 0.00 -0.00 0.66 0.48 0.31 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.14 0.03 -0.04 -0.11 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.01 -0.16 0.34 -0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.15 -0.05 0.26 0.00 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.02 -0.06 0.01 -0.26 0.71 -0.03 -0.18 -0.11 -0.36 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.06 -0.02 0.21 0.38 -0.33 0.00 -0.00 -0.00 -0.32 0.50 0.37 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.35 0.10 -0.08 -0.21 0.15 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.08 -0.08 0.25 0.04 -0.01 0.00 0.20 0.40 -0.33 -0.00 0.03 0.01 -0.05 -0.09 -0.03 0.03 0.00 -0.02 -0.04 -0.11 -0.08 0.06 -0.08 0.22 0.04 -0.05 0.29 -0.06 -0.01 -0.01 -0.35 0.35 -0.14 0.01 -0.03 -0.02 -0.02 0.01 0.01 0.04 -0.20 0.02 -0.00 0.06 0.12 0.01 -0.01 -0.02 0.08 0.13 -0.11 0.03 -0.19 -0.01 -0.12 0.11 -0.07 -0.21 -0.10 0.09 0.04 0.03 -0.04 0.05 -0.34 0.16 -0.00 0.03 -0.01 -0.05 -0.08 0.11 -0.07 -0.07 -0.05 0.06 -0.24 -0.19 -0.13 -0.02 0.00 -0.22 0.01 -0.04 0.05 -0.07 0.03 -0.32 0.65 -0.03 -0.10 -0.01 0.06 0.01 0.01 0.01 -0.08 0.08 0.02 0.04 -0.02 0.01 -0.01 0.00 -0.00 -0.02 -0.04 -0.07 0.09 0.03 -0.02 0.01 0.04 0.08 0.14 -0.05 0.12 -0.03 0.02 -0.02 -0.16 -0.46 0.33 0.01 0.03 0.01 -0.00 0.00 0.07 -0.04 0.01 -0.03 -0.01 -0.17 -0.12 0.14 0.02 -0.02 0.09 0.04 -0.19 -0.02 -0.05 -0.00 -0.32 0.53 -0.06 -0.07 -0.08 0.04 0.01 -0.02 0.01 -0.07 0.22 -0.01 -0.06 -0.03 -0.11 0.02 0.00 0.00 0.03 0.04 0.08 -0.10 -0.01 0.03 -0.01 -0.02 -0.08 -0.01 0.00 -0.01 -0.00 -0.05 0.05 0.02 0.65 -0.35 0.01 0.02 0.00 0.00 0.02 0.10 0.12 0.04 0.13 0.03 -0.16 -0.12 0.01 0.02 -0.07 0.06 0.04 0.07 0.01 -0.05 0.01 -0.16 0.44 0.03 -0.12 -0.06 0.07 -0.02 0.02 -0.02 0.15 -0.24 -0.02 0.05 0.01 0.06 0.01 0.02 -0.01 -0.02 -0.03 0.05 -0.04 0.03 -0.02 0.04 -0.01 -0.00 -0.09 -0.02 -0.03 -0.01 0.04 0.01 0.26 -0.07 -0.12 -0.00 -0.01 -0.00 0.05 0.11 0.08 -0.27 -0.24 -0.00 0.01 0.01 0.01 -0.06 0.02 0.04 -0.10 0.08 0.15 0.01 0.00 -0.00 0.08 -0.05 0.03 -0.04 0.03 0.00 -0.02 -0.00 0.01 -0.02 0.13 -0.00 0.58 -0.54 -0.11 0.07 0.03 -0.02 0.03 -0.06 0.03 -0.07 -0.04 -0.01 0.05 0.06 -0.06 -0.04 -0.01 -0.22 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.02 0.01 -0.01 0.16 0.42 0.44 0.04 0.03 0.00 0.09 -0.14 -0.11 -0.03 -0.01 -0.04 -0.01 -0.04 -0.02 -0.00 -0.01 -0.04 0.40 0.05 0.33 -0.41 -0.06 0.15 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.08 0.07 0.02 0.04 -0.03 0.07 0.09 -0.00 -0.05 0.00 0.01 0.10 -0.08 0.01 -0.04 0.03 0.18 -0.03 -0.03 -0.02 0.02 0.36 -0.13 -0.18 0.00 0.02 -0.00 -0.00 0.01 0.07 -0.22 0.04 -0.32 0.01 -0.12 -0.10 0.02 0.14 0.08 0.09 0.11 0.12 -0.00 -0.01 -0.02 0.24 0.10 0.23 -0.18 -0.18 0.15 0.04 -0.01 0.01 -0.11 0.15 0.01 -0.39 0.32 0.00 -0.03 0.10 0.02 -0.11 -0.05 -0.03 0.03 -0.09 -0.00 0.08 -0.05 -0.05 -0.08 0.12 0.06 0.01 -0.01 -0.00 -0.33 0.11 0.15 0.01 0.00 0.00 -0.12 -0.31 -0.33 0.16 -0.06 0.28 -0.09 0.07 0.05 -0.03 0.18 -0.04 -0.04 0.17 -0.16 0.02 -0.00 0.03 -0.23 0.04 -0.16 0.23 0.01 -0.06 -0.03 0.01 -0.01 0.09 -0.17 -0.01 0.30 -0.22 0.03 -0.00 0.07 0.12 0.01 -0.05 -0.12 0.05 -0.05 0.17 -0.04 -0.08 -0.09 0.16 0.07 -0.02 -0.00 0.03 -0.00 -0.17 0.02 0.11 -0.00 0.02 -0.00 0.01 0.06 0.13 0.03 -0.08 0.18 0.04 -0.12 -0.10 0.10 0.01 0.03 0.13 -0.03 -0.05 -0.02 -0.01 -0.03 0.26 0.07 0.23 -0.20 -0.19 0.15 -0.03 0.01 -0.00 0.05 -0.05 -0.01 0.55 -0.48 -0.04 -0.07 -0.01 -0.01 -0.10 0.08 -0.03 0.08 -0.00 -0.05 -0.02 -0.08 0.07 0.06 0.01 -0.04 -0.04 0.02 0.04 0.56 0.00 -0.34 0.02 0.01 0.01 -0.12 -0.31 -0.27 -0.35 -0.07 -0.32 -0.06 -0.01 -0.01 0.03 -0.02 -0.10 0.10 -0.01 0.08 -0.01 0.00 0.01 -0.02 0.08 0.03 0.05 -0.12 0.05 0.02 -0.01 0.02 -0.11 0.20 0.02 0.08 -0.12 -0.07 -0.01 -0.05 0.02 0.03 0.04 -0.02 0.02 0.05 0.05 -0.07 -0.04 0.03 0.03 0.00 0.07 -0.01 0.00 0.02 0.17 0.02 -0.11 -0.04 -0.03 -0.01 0.20 0.50 0.41 -0.11 -0.02 -0.10 0.10 0.09 0.08 0.04 0.02 -0.03 0.05 0.04 -0.00 0.02 -0.02 0.02 -0.34 -0.09 -0.32 0.13 0.35 -0.23 0.01 -0.00 0.00 -0.03 0.05 0.00 0.03 -0.04 -0.02 -0.02 0.01 0.02 -0.03 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.04 0.01 0.08 -0.35 -0.09 0.01 0.01 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.07 0.16 -0.12 -0.02 0.03 0.02 0.03 -0.39 -0.15 0.04 -0.37 0.02 -0.02 0.01 -0.01 0.02 -0.01 0.02 -0.12 0.10 -0.01 -0.00 0.00 0.00 -0.02 0.03 0.00 0.09 -0.08 -0.02 0.01 0.09 -0.02 -0.36 0.11 -0.06 0.07 -0.03 0.38 0.26 0.21 -0.17 0.01 -0.01 -0.31 -0.00 -0.01 0.00 -0.03 -0.00 0.02 0.02 -0.01 0.01 -0.05 -0.18 -0.19 0.09 0.20 -0.15 -0.04 0.10 0.09 0.01 0.01 0.02 0.09 -0.06 0.02 0.01 -0.04 0.00 0.01 0.08 0.04 -0.51 0.64 -0.17 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.06 -0.06 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.10 0.02 0.00 -0.03 0.01 -0.07 0.02 0.03 -0.01 0.00 -0.00 0.02 0.06 0.06 0.28 0.66 -0.50 0.01 -0.03 -0.03 -0.03 0.00 0.01 0.09 -0.15 -0.05 -0.00 0.01 0.00 -0.04 -0.01 -0.03 0.19 -0.20 0.05 -0.02 -0.01 0.02 -0.03 0.12 0.01 0.18 -0.20 -0.05 -0.01 0.01 0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.04 0.02 0.04 -0.04 -0.02 -0.06 0.05 -0.01 0.00 -0.00 -0.01 -0.05 -0.04 -0.04 -0.19 0.18 -0.03 0.01 -0.00 0.02 -0.24 -0.09 0.35 -0.22 0.38 -0.04 0.02 -0.00 -0.05 0.02 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 -0.05 0.54 0.45 0.07 -0.05 -0.01 -0.02 -0.02 -0.17 -0.03 -0.06 0.00 0.18 0.39 -0.34 -0.01 0.01 -0.03 -0.09 -0.11 0.09 -0.00 -0.00 -0.00 0.01 0.04 0.03 -0.00 -0.09 0.12 0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.44 -0.24 0.58 -0.00 -0.01 0.02 -0.13 0.06 -0.06 0.12 -0.06 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.06 -0.01 -0.08 0.03 -0.01 0.01 0.01 0.00 0.03 0.01 0.01 0.00 0.06 0.12 -0.54 -0.01 0.00 -0.01 -0.05 -0.06 0.05 -0.01 0.01 -0.00 -0.01 -0.03 -0.01 -0.01 -0.05 0.07 -0.04 -0.00 -0.01 -0.03 0.06 -0.00 0.23 -0.11 0.33 0.00 0.00 0.03 -0.14 0.05 -0.08 0.23 -0.18 0.04 -0.00 -0.00 0.00 -0.02 -0.05 0.01 -0.05 0.06 0.00 0.31 -0.30 0.36 -0.15 0.07 -0.04 -0.03 0.02 -0.12 0.02 0.05 -0.04 -0.11 -0.24 -0.12 0.01 -0.01 -0.02 -0.12 -0.07 0.09 0.00 0.00 -0.00 0.01 0.03 0.02 0.12 0.18 -0.11 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 0.27 0.52 -0.00 0.01 0.01 -0.03 -0.01 -0.02 0.09 -0.11 0.03 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.04 0.03 -0.01 0.50 0.24 -0.27 -0.11 0.02 -0.00 -0.02 -0.01 0.05 -0.16 -0.14 0.10 -0.03 0.04 0.76 -0.00 -0.01 -0.02 -0.08 -0.06 0.06 0.00 -0.00 0.00 -0.01 -0.03 -0.02 0.07 0.08 -0.04 -0.01 0.01 0.01 -0.01 0.01 -0.05 0.09 0.15 0.53 0.00 -0.01 -0.02 0.13 -0.04 0.07 -0.17 0.15 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.16 0.57 0.37 -0.01 0.01 0.01 0.08 0.02 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.05 -0.09 0.09 -0.01 0.01 0.01 -0.04 -0.01 0.01 0.16 -0.48 -0.45 -0.01 -0.01 -0.01 0.04 0.03 0.04 -0.05 0.11 -0.05 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.02 0.02 -0.01 0.09 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 0.02 0.01 -0.05 -0.01 0.04 0.14 0.31 -0.56 -0.03 -0.01 -0.03 0.58 -0.17 -0.12 0.00 -0.00 -0.00 -0.03 0.04 0.01 -0.02 -0.02 -0.00 0.14 0.14 0.18 0.24 0.12 -0.17 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.04 -0.02 -0.00 -0.00 0.00 0.01 0.02 -0.04 0.07 0.02 0.07 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.01 -0.01 -0.04 -0.05 -0.03 0.41 0.52 -0.11 0.20 0.21 0.66 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.11 -0.06 0.02 -0.00 0.01 -0.18 0.11 0.06 0.02 0.00 -0.02 -0.05 -0.12 0.27 -0.18 -0.07 -0.18 -0.26 0.09 0.06 0.00 -0.01 0.00 -0.11 0.13 0.02 -0.05 -0.03 0.00 0.27 0.28 0.34 0.49 0.22 -0.34 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.12 -0.01 -0.06 0.00 -0.02 0.47 -0.28 -0.16 0.00 -0.00 -0.01 -0.01 -0.03 0.08 0.49 0.21 0.45 -0.07 0.03 0.02 0.00 0.01 0.00 0.03 -0.04 0.00 -0.02 -0.01 -0.00 0.13 0.12 0.16 0.22 0.09 -0.15 -0.00 0.01 0.00 -0.04 -0.08 0.01 -0.01 -0.03 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.32 0.58 -0.10 -0.01 -0.01 -0.00 0.09 -0.06 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.02 0.14 0.10 0.06 0.01 -0.00 -0.00 0.01 -0.05 -0.00 -0.49 0.48 0.05 0.01 -0.00 0.00 -0.07 -0.03 -0.07 -0.10 -0.02 0.06 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.67 -0.30 0.06 0.00 0.01 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.03 -0.01 -0.00 0.00 0.00 -0.09 -0.01 0.01 0.47 0.42 -0.21 0.01 -0.01 -0.00 0.02 0.00 -0.01 0.02 0.03 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.60 -0.29 0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.03 0.02 -0.00 0.00 0.00 -0.01 0.05 -0.02 -0.51 -0.49 0.21 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.02 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.04 0.03 0.02 0.05 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.64 -0.60 -0.46 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.05 0.04 0.01 -0.07 0.32 0.45 0.82 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 0.87 -0.40 0.04 0.00 -0.00 -0.00 -0.03 0.16 -0.22 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 0.02 0.04 0.05 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.07 0.03 -0.00 0.03 -0.04 -0.03 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.01 0.02 0.01 0.32 0.52 0.67 -0.41 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.05 0.48 0.43 0.76 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.05 -0.61 -0.25 0.74 0.04 0.04 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.11 0.08 0.94 -0.18 -0.23 0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.04 -0.05 0.24 -0.09 -0.01 0.00 -0.00 -0.00 0.03 -0.55 0.79 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 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 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 158.05734 1355.11992 2457.40165 2811.57260 1.0 7.0E-5 -0.00211 6.0E-5 0.998 0.06327 0.00211 -0.06327 0.99799 asymmetric 1 0.06392 0.03525 0.03081 1.33179 0.73441 0.64190 354418.3 18.25 60.85 63.72 105.25 136.36 145.69 187.29 204.77 294.70 313.82 325.33 355.83 358.97 388.10 429.32 439.88 494.46 517.90 545.01 565.39 672.83 683.25 718.66 725.88 735.38 754.29 769.75 1060.96 1180.27 1203.02 1328.96 1373.84 1425.98 1493.59 1687.36 1921.14 2302.19 2304.17 2322.38 2337.84 2460.77 3629.64 3845.37 4846.73 4852.75 5316.01 5335.52 5488.57 5494.82 5513.14 5517.51 0.134991 0.151287 0.152231 0.090383 -706.972203 -706.955907 -706.954963 -707.016810 94.934 54.701 130.169 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.616 93.156 48.740 58.471 1 0.593 1.987 7.538 2 0.595 1.980 5.149 3 0.595 1.980 5.058 4 0.599 1.967 4.067 5 0.603 1.953 3.559 6 0.604 1.948 3.430 7 0.612 1.923 2.943 8 0.616 1.911 2.772 9 0.640 1.833 2.089 10 0.646 1.813 1.975 11 0.650 1.801 1.910 12 0.661 1.767 1.750 13 0.662 1.764 1.734 14 0.674 1.729 1.598 15 0.691 1.677 1.426 16 0.696 1.663 1.385 17 0.722 1.588 1.195 18 0.734 1.555 1.122 19 0.749 1.515 1.044 20 0.760 1.485 0.989 21 0.825 1.322 0.744 22 0.832 1.306 0.724 23 0.855 1.251 0.659 24 0.860 1.240 0.647 25 0.866 1.225 0.631 26 0.879 1.196 0.600 27 0.890 1.173 0.576 0.267017e-41 -41.573462 -95.726433 0.329564e+21 20.517939 47.244301 0.312116e-55 -55.505685 -127.806562 1 0.163301e+02 1.212988 2.793009 2 0.489116e+01 0.689412 1.587430 3 0.467051e+01 0.669364 1.541268 4 0.281804e+01 0.449947 1.036040 5 0.216751e+01 0.335962 0.773580 6 0.202619e+01 0.306680 0.706156 7 0.156604e+01 0.194802 0.448547 8 0.142782e+01 0.154673 0.356148 9 0.971667e+00 -0.012482 -0.028742 10 0.907574e+00 -0.042118 -0.096981 11 0.872510e+00 -0.059230 -0.136381 12 0.790157e+00 -0.102286 -0.235523 13 0.782444e+00 -0.106547 -0.245333 14 0.716562e+00 -0.144746 -0.333290 15 0.637915e+00 -0.195237 -0.449551 16 0.620018e+00 -0.207596 -0.478007 17 0.539042e+00 -0.268377 -0.617962 18 0.509208e+00 -0.293105 -0.674899 19 0.477715e+00 -0.320832 -0.738742 20 0.455886e+00 -0.341144 -0.785513 21 0.361411e+00 -0.441999 -1.017740 22 0.353725e+00 -0.451334 -1.039234 23 0.329190e+00 -0.482553 -1.111120 24 0.324460e+00 -0.488839 -1.125593 25 0.318375e+00 -0.497061 -1.144525 26 0.306687e+00 -0.513304 -1.181926 27 0.297537e+00 -0.526459 -1.212217 0.385226e+07 6.585716 15.164172 1 0.168377e+02 1.226284 2.823622 2 0.541665e+01 0.733731 1.689478 3 0.519720e+01 0.715769 1.648119 4 0.336205e+01 0.526604 1.212551 5 0.272443e+01 0.435276 1.002261 6 0.258697e+01 0.412791 0.950487 7 0.214392e+01 0.331208 0.762635 8 0.201283e+01 0.303808 0.699544 9 0.159277e+01 0.202152 0.465472 10 0.153619e+01 0.186445 0.429305 11 0.150562e+01 0.177716 0.409205 12 0.143507e+01 0.156872 0.361211 13 0.142856e+01 0.154898 0.356665 14 0.137376e+01 0.137912 0.317554 15 0.131052e+01 0.117442 0.270420 16 0.129651e+01 0.112775 0.259673 17 0.123523e+01 0.091749 0.211259 18 0.121365e+01 0.084093 0.193630 19 0.119153e+01 0.076104 0.175237 20 0.117663e+01 0.070641 0.162657 21 0.111694e+01 0.048031 0.110595 22 0.111247e+01 0.046289 0.106584 23 0.109864e+01 0.040854 0.094070 24 0.109605e+01 0.039830 0.091712 25 0.109276e+01 0.038524 0.088705 26 0.108656e+01 0.036055 0.083020 27 0.108183e+01 0.034160 0.078656 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.109534e+07 6.039547 13.906571 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1874 -5.1801 1.7679 5.4766 -51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197 1.3155 -10.0807 8.7652 -1.2216 -2.0551 5.4197 28.3127 -0.9992 26.0332 -17.2931 -26.8191 -4.5078 4.7565 -17.0470 -2.9157 -14.7606 -1368.0056 -569.2818 -258.2006 -31.8350 -55.1349 37.1159 34.8756 -2.3983 -5.6416 -283.5974 -153.3818 -135.4893 13.1642 30.0479 -24.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071939 7.533E-9 6.94E-6 0.1349908 0.1512869 -706.955907 -706.9549628 -707.0168104 0.718027,-4.7736405,4.0556135,-1.8504723,0.7077716,-6.7374013 C01 [X(B1F3H10O5)] 0.111421 1.8309881 1.1303578 1.4100681 -0.5489351 -0.1772147 -0.5446334 0.6069729 0.0654043 -0.1860752 0.0719955 0.4379908 -1.0328717 -0.0437735 -0.2888474 -0.0866624 -1.1381733 -0.0365252 -0.3057474 -0.0409522 -0.8493231 0.3249359 -0.0177271 0.0489263 0.0248027 0.4226136 0.0087864 0.0189654 0.0265716 0.3868798 -0.7985115 -0.023405 0.1767031 -0.0437393 -0.9633457 0.1501155 0.1778953 0.1562552 -0.8423796 0.5701812 -0.0409153 -0.1531146 -0.0607266 0.4563796 0.0348813 -0.1547838 0.0391962 0.4106066 0.4826053 -0.25454 0.1116388 -0.2806564 0.8933689 -0.1529572 0.134322 -0.1654855 0.4646671 0.3826686 0.0042845 -0.0753159 0.0166703 0.4171635 -0.0022151 -0.034489 -0.0273051 0.3276972 -1.5911907 0.0020729 -0.1041218 -0.0066332 -1.5313812 -0.062047 -0.1123075 -0.0568763 -0.7911049 1.1967901 0.53327 0.3761226 0.5433462 0.6568914 0.2294856 0.4028782 0.2459765 0.5932831 -1.0802793 0.2237656 0.2007399 0.2549871 -0.9936928 0.1422546 0.187267 0.1268346 -0.9485996 0.3363318 -0.0317841 -0.0385385 -0.0576894 0.4139105 -0.0219818 0.0013988 0.0029835 0.3848586 0.3759492 0.0499835 -0.1100945 0.0584127 0.6738721 -0.3126547 -0.1377788 -0.327827 0.7886804 -0.8631062 0.2028951 -0.1206541 0.2180339 -0.9490851 -0.0129634 -0.1284852 -0.0104644 -0.7733244 0.3988051 -0.0531263 0.0495599 -0.0472626 0.3676331 0.061153 0.0188482 0.0215488 0.3624496 0.5370643 -0.0274614 0.1030376 -0.011885 0.3796354 0.0471168 0.1636795 0.0700251 0.4842853 2.2956585 0.0272306 0.0375695 -0.0091624 2.4178901 0.0110672 -0.0796161 -0.0095869 2.2825261 -1.2647835 0.2269688 0.0665967 0.2403685 -0.7145405 -0.0759812 0.0703706 -0.0787401 -0.6594193 -0.744522 0.006834 0.1920479 0.0058825 -0.6635983 0.1089047 0.2265161 0.1331806 -1.2523766 -0.9357933 -0.2356374 -0.2950408 -0.2134532 -0.7525143 -0.1818439 -0.2628579 -0.1773301 -0.8073973 73.2153086|-1.1174794|69.1416409|1.0726589|-0.8841091|67.9553863 -0.000001682 -0.000011810 -0.000006968 -0.000002975 0.000011842 -0.000014877 -0.000002458 0.000004113 0.000000764 -0.000002847 -0.000008823 0.000003561 0.000003579 -0.000002965 0.000000865 -0.000009461 0.000003622 -0.000003941 -0.000001359 0.000004366 -0.000004207 -0.000003355 0.000012135 0.000009281 0.000006754 -0.000005431 -0.000000113 -0.000003211 0.000002213 -0.000007810 -0.000005166 -0.000013900 -0.000005274 0.000000652 -0.000004139 -0.000006195 0.000005456 0.000013861 0.000005475 0.000000858 0.000010036 0.000004746 0.000000370 0.000004292 0.000005009 -0.000004035 -0.000020327 0.000000260 0.000007677 0.000002578 0.000006407 0.000001067 0.000001096 0.000002656 0.000010136 -0.000002759 0.000010363 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.8409;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; 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 scrf=(smd,Solvent=Water) 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.841;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF8 water 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 41 558.0574068218 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) -0.0177778543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064367 0.000000 3.576640 0.966216 0.000000 3.208259 5.291481 6.124098 0.000000 2.907275 4.722603 5.588001 0.971363 0.000000 3.607694 0.986892 1.556331 5.552317 4.851590 0.000000 3.787350 5.441603 6.314155 0.965705 1.537145 5.694689 0.000000 1.027007 2.558179 3.044009 3.810648 3.269354 2.920683 4.381231 0.000000 1.673743 1.532359 2.077852 4.292700 3.724623 1.993930 4.678015 1.026412 0.000000 1.529234 4.171594 4.685020 2.733931 2.930010 4.834340 3.235838 2.555216 3.042965 0.000000 2.080988 4.937407 5.355153 3.207928 3.499864 5.605672 3.830838 3.052146 3.701331 0.966052 0.000000 1.985777 4.540072 5.198898 1.765610 2.112669 5.070003 2.306184 2.908237 3.427109 0.986747 1.558817 0.000000 4.711774 2.735543 3.175775 6.162206 5.293759 1.762763 6.328392 3.867714 3.243882 6.042110 6.774057 6.091103 0.000000 5.074478 3.237000 3.830978 6.015113 5.139987 2.304261 6.069293 4.337324 3.750949 6.279888 7.068783 6.190350 0.965799 0.000000 4.243153 2.927114 3.417551 5.703266 4.797079 2.097522 5.997293 3.338328 2.945265 5.639309 6.292499 5.660441 0.970697 1.536167 0.000000 2.137299 3.441488 4.054215 3.634517 2.853968 3.389478 4.291350 1.497842 2.143743 3.434554 3.855328 3.397697 3.635714 3.961253 2.847904 0.000000 3.272186 3.503798 3.957447 4.951137 4.092220 3.140654 5.530812 2.348001 2.598962 4.713809 5.133398 4.765112 2.865450 3.363624 1.940551 1.406324 0.000000 2.698567 3.703850 4.534609 2.855048 1.911158 3.542067 3.327331 2.390582 2.733835 3.625446 4.229768 3.244285 3.618952 3.586823 2.978971 1.415738 2.299858 0.000000 2.624421 4.706387 5.232602 3.717326 3.120232 4.745044 4.571165 2.342256 3.265489 3.583611 3.670419 3.499840 4.950839 5.272010 4.090558 1.392733 2.310858 2.301433 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:.9919,-.8609,-.9199;-1.7183,-2.0714,-.1585;-2.2017,-2.4712,-.8934;2.8548,-.0373,1.5588;1.9643,.3502,1.5377;-2.3575,-1.4601,.2794;2.872,-.5822,2.356;.0601,-.4367,-1.0007;-.646,-1.11,-.6819;2.374,-1.4814,-.7122;2.9793,-1.2229,-1.4194;2.6898,-1.0154,.0982;-3.2749,-.1025,.9295;-3.1516,-.008,1.8827;-2.7207,.5899,.5349;-.0514,.9299,-.3978;-1.3657,1.3861,-.6035;.2091,.8745,.9927;.8757,1.7588,-1.0248; 1.3317945 0.7344103 0.6418974 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= 2.14D-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 -707.107193888151 -707.107193888130 0.000000000021 -707.107193888 2 7.048366971482e+02 -2.794374569916e+03 8.243812954884e+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. PT77S Fri Apr 21 22:42:30 2023 -24.65719 -24.65480 -24.65092 -19.16808 -19.13838 -19.13818 -19.13580 -19.13509 -6.87424 -1.21212 -1.16914 -1.16601 -1.06802 -1.03219 -1.02856 -1.01761 -1.01489 -0.59704 -0.58649 -0.54985 -0.54778 -0.54491 -0.53918 -0.53064 -0.51243 -0.50337 -0.44592 -0.43554 -0.42878 -0.41792 -0.41320 -0.40802 -0.40340 -0.39508 -0.38919 -0.37985 -0.36894 -0.34452 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09203 0.10195 0.12240 0.12808 0.14058 0.14406 0.15072 0.15725 0.16270 0.17256 0.17313 0.17731 0.18462 0.19758 0.20283 0.20825 0.21288 0.23063 0.23264 0.24212 0.24663 0.25657 0.26581 0.27236 0.27551 0.28106 0.28817 0.29444 0.29862 0.31103 0.32050 0.32691 0.33736 0.34176 0.35742 0.36571 0.37514 0.38986 0.40589 0.42549 0.43621 0.47022 0.48851 0.50154 0.50677 0.51732 0.52073 0.53311 0.54332 0.54693 0.55563 0.57604 0.58709 0.63934 0.64760 0.66812 0.69920 0.74857 0.92237 0.93823 0.93883 0.94902 0.96804 0.97338 0.98430 0.99885 1.00207 1.02025 1.02980 1.07256 1.07922 1.08327 1.09384 1.09991 1.16923 1.22508 1.22944 1.24048 1.25051 1.28054 1.29082 1.30588 1.32144 1.33813 1.34689 1.35108 1.35630 1.36856 1.37567 1.38330 1.39441 1.40214 1.41680 1.43081 1.45196 1.47274 1.48283 1.52314 1.53595 1.57543 1.58389 1.59047 1.61660 1.63257 1.64542 1.73003 1.73971 1.75335 1.76498 1.80205 1.86258 1.94924 1.97195 2.00149 2.00894 2.01511 2.02424 2.04665 2.08775 2.18191 2.19747 2.25859 2.28312 2.31452 2.33924 2.36696 2.37619 2.40677 2.59176 2.60781 2.62050 2.65636 2.67798 2.69352 2.73286 2.73846 2.81514 2.86801 3.08005 3.08286 3.09551 3.10847 3.11627 3.15674 3.16477 3.19325 3.23229 3.25471 3.29062 3.30398 3.32267 3.32504 3.45364 3.58357 3.65942 3.69746 3.70480 3.76932 3.78776 3.79715 3.80492 3.80707 3.83014 3.83428 3.87077 3.87726 3.87927 3.89097 3.90481 3.92814 3.94997 3.96844 4.08062 4.23667 4.25350 4.37596 4.63228 4.64859 4.98545 4.98835 4.99223 5.00243 5.06781 5.34274 5.36332 5.38133 5.40379 5.52945 5.60811 5.61787 5.64263 5.64612 5.76333 6.29295 6.31958 6.33943 6.36977 6.42189 6.43920 6.48187 6.60067 6.62753 14.53032 49.85530 49.86646 49.88209 49.90942 49.94868 66.81881 66.83032 66.84378 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 0.579850 -0.753853 0.335118 -0.655647 0.321464 0.436688 0.323430 -0.867624 0.570789 -0.745619 0.332567 0.431150 -0.645459 0.316504 0.323777 0.903576 -0.407414 -0.402417 -0.396880 -0.00000 0.1874 -5.1801 1.7679 5.4766 -51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197 1.3155 -10.0807 8.7652 -1.2216 -2.0551 5.4197 28.3127 -0.9992 26.0332 -17.2931 -26.8191 -4.5078 4.7566 -17.0470 -2.9157 -14.7606 -1368.0054 -569.2818 -258.2005 -31.8351 -55.1349 37.1159 34.8756 -2.3983 -5.6416 -283.5973 -153.3817 -135.4893 13.1642 30.0479 -24.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071939 RMSD=6.746e-09 Dipole=0.1114208,1.8309879,1.1303585 Quadrupole=0.7180221,-4.7736364,4.0556143,-1.8504732,0.7077722,-6.7374004 PG=C01 [X(B1F3H10O5)] 0 -0.901682826 1.137614459 -0.6485257855 0 1.9037015086 1.8925943098 0.3262415879 0 2.4279084172 2.3987266168 -0.3082738801 0 -2.8524282377 -0.0384789176 1.610749069 0 -2.0018986094 -0.492551314 1.492580135 0 2.4795649494 1.1428546931 0.6094863622 0 -2.8248647615 0.3153275414 2.5088841022 0 -0.0129356551 0.6573329439 -0.8334613521 0 0.7504285269 1.1748135799 -0.3828955514 0 -2.2214571864 1.8221004982 -0.2904340575 0 -2.8427666215 1.7839819037 -1.0292022137 0 -2.5855644845 1.2194071109 0.4008377014 0 3.2612191109 -0.4041240095 0.9307465157 0 3.1222455871 -0.6956437374 1.8409499335 0 2.6478714066 -0.9373823449 0.3999987558 0 -0.0341866185 -0.8132077147 -0.5495810585 0 1.2333401405 -1.3323105738 -0.868414545 0 -0.2991571844 -1.0434211135 0.8219531896 0 -1.0296674006 -1.3929315611 -1.3322964902 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 scrf=(smd,Solvent=Water) 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.841;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF8 water 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 41 558.0574068218 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) -0.0177778543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064367 0.000000 3.576640 0.966216 0.000000 3.208259 5.291481 6.124098 0.000000 2.907275 4.722603 5.588001 0.971363 0.000000 3.607694 0.986892 1.556331 5.552317 4.851590 0.000000 3.787350 5.441603 6.314155 0.965705 1.537145 5.694689 0.000000 1.027007 2.558179 3.044009 3.810648 3.269354 2.920683 4.381231 0.000000 1.673743 1.532359 2.077852 4.292700 3.724623 1.993930 4.678015 1.026412 0.000000 1.529234 4.171594 4.685020 2.733931 2.930010 4.834340 3.235838 2.555216 3.042965 0.000000 2.080988 4.937407 5.355153 3.207928 3.499864 5.605672 3.830838 3.052146 3.701331 0.966052 0.000000 1.985777 4.540072 5.198898 1.765610 2.112669 5.070003 2.306184 2.908237 3.427109 0.986747 1.558817 0.000000 4.711774 2.735543 3.175775 6.162206 5.293759 1.762763 6.328392 3.867714 3.243882 6.042110 6.774057 6.091103 0.000000 5.074478 3.237000 3.830978 6.015113 5.139987 2.304261 6.069293 4.337324 3.750949 6.279888 7.068783 6.190350 0.965799 0.000000 4.243153 2.927114 3.417551 5.703266 4.797079 2.097522 5.997293 3.338328 2.945265 5.639309 6.292499 5.660441 0.970697 1.536167 0.000000 2.137299 3.441488 4.054215 3.634517 2.853968 3.389478 4.291350 1.497842 2.143743 3.434554 3.855328 3.397697 3.635714 3.961253 2.847904 0.000000 3.272186 3.503798 3.957447 4.951137 4.092220 3.140654 5.530812 2.348001 2.598962 4.713809 5.133398 4.765112 2.865450 3.363624 1.940551 1.406324 0.000000 2.698567 3.703850 4.534609 2.855048 1.911158 3.542067 3.327331 2.390582 2.733835 3.625446 4.229768 3.244285 3.618952 3.586823 2.978971 1.415738 2.299858 0.000000 2.624421 4.706387 5.232602 3.717326 3.120232 4.745044 4.571165 2.342256 3.265489 3.583611 3.670419 3.499840 4.950839 5.272010 4.090558 1.392733 2.310858 2.301433 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:.9919,-.8609,-.9199;-1.7183,-2.0714,-.1585;-2.2017,-2.4712,-.8934;2.8548,-.0373,1.5588;1.9643,.3502,1.5377;-2.3575,-1.4601,.2794;2.872,-.5822,2.356;.0601,-.4367,-1.0007;-.646,-1.11,-.6819;2.374,-1.4814,-.7122;2.9793,-1.2229,-1.4194;2.6898,-1.0154,.0982;-3.2749,-.1025,.9295;-3.1516,-.008,1.8827;-2.7207,.5899,.5349;-.0514,.9299,-.3978;-1.3657,1.3861,-.6035;.2091,.8745,.9927;.8757,1.7588,-1.0248; 1.3317945 0.7344103 0.6418974 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= 2.14D-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 -707.107193888151 -707.107193888128 0.000000000023 -707.107193888 2 7.048366971482e+02 -2.794374569916e+03 8.243812954884e+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 7.9943 155.09 0.0463 0.000 39 42 -0.10781 40 42 -0.17854 40 43 0.22234 41 42 0.61279 41 43 -0.11854 -706.813408785 2 Singlet-A 8.0138 154.71 0.0898 0.000 40 42 0.62288 41 42 0.18152 41 43 0.20667 3 Singlet-A 8.1408 152.30 0.0615 0.000 38 43 0.14144 39 42 0.65790 41 42 0.13721 4 Singlet-A 8.3563 148.37 0.0674 0.000 38 42 0.64725 39 43 0.22912 5 Singlet-A 8.8257 140.48 0.0263 0.000 40 42 -0.24254 41 43 0.63428 6 Singlet-A 8.8410 140.24 0.0098 0.000 39 43 0.10131 40 43 0.62526 41 42 -0.24732 7 Singlet-A 8.9059 139.22 0.0013 0.000 37 42 0.31234 38 42 -0.21782 39 43 0.54412 40 42 0.10851 40 43 -0.12305 8 Singlet-A 9.0592 136.86 0.0196 0.000 37 42 0.57551 38 43 -0.16522 39 43 -0.28319 41 45 0.12157 9 Singlet-A 9.0896 136.40 0.0055 0.000 37 42 0.19061 38 43 0.45361 39 42 -0.15819 39 43 -0.16142 39 45 -0.15760 40 44 0.12079 41 45 -0.35143 10 Singlet-A 9.1366 135.70 0.0013 0.000 38 43 0.22042 39 45 -0.12773 40 43 -0.12234 40 44 -0.28726 40 45 0.40188 41 44 -0.30455 41 45 0.16525 11 Singlet-A 9.1873 134.95 0.0040 0.000 38 43 0.34908 40 45 -0.32861 41 45 0.48238 12 Singlet-A 9.2267 134.37 0.0036 0.000 40 44 -0.39094 40 45 0.14279 41 44 0.54497 13 Singlet-A 9.2534 133.99 0.0065 0.000 38 43 0.17524 39 45 0.36955 40 44 0.36591 40 45 0.35971 41 44 0.16484 41 45 0.14344 14 Singlet-A 9.2733 133.70 0.0045 0.000 38 43 0.13618 39 45 0.52258 40 44 -0.26720 40 45 -0.15421 41 44 -0.21452 41 45 -0.18275 15 Singlet-A 9.3291 132.90 0.0035 0.000 36 42 0.53742 38 45 -0.12631 39 44 0.39794 16 Singlet-A 9.3372 132.79 0.0012 0.000 36 42 -0.41445 38 45 -0.11308 39 44 0.53191 17 Singlet-A 9.4594 131.07 0.0174 0.000 38 45 0.64526 39 44 0.19064 39 46 0.10531 18 Singlet-A 9.5517 129.80 0.0064 0.000 35 42 -0.15020 38 44 0.66232 19 Singlet-A 9.5777 129.45 0.0203 0.000 35 42 0.62980 37 43 -0.15590 38 44 0.15206 20 Singlet-A 9.7333 127.38 0.0009 0.000 34 42 0.64035 35 43 0.13723 37 43 -0.15479 PT2177.700S Fri Apr 21 22:47:03 2023 -24.65719 -24.65480 -24.65092 -19.16808 -19.13838 -19.13818 -19.13580 -19.13509 -6.87424 -1.21212 -1.16914 -1.16601 -1.06802 -1.03219 -1.02856 -1.01761 -1.01489 -0.59704 -0.58649 -0.54985 -0.54778 -0.54491 -0.53918 -0.53064 -0.51243 -0.50337 -0.44592 -0.43554 -0.42878 -0.41792 -0.41320 -0.40802 -0.40340 -0.39508 -0.38919 -0.37985 -0.36894 -0.34452 -0.33629 -0.33239 -0.33184 -0.00491 0.01811 0.02982 0.03074 0.07406 0.07830 0.09203 0.10195 0.12240 0.12808 0.14058 0.14406 0.15072 0.15725 0.16270 0.17256 0.17313 0.17731 0.18462 0.19758 0.20283 0.20825 0.21288 0.23063 0.23264 0.24212 0.24663 0.25657 0.26581 0.27236 0.27551 0.28106 0.28817 0.29444 0.29862 0.31103 0.32050 0.32691 0.33736 0.34176 0.35742 0.36571 0.37514 0.38986 0.40589 0.42549 0.43621 0.47022 0.48851 0.50154 0.50677 0.51732 0.52073 0.53311 0.54332 0.54693 0.55563 0.57604 0.58709 0.63934 0.64760 0.66812 0.69920 0.74857 0.92237 0.93823 0.93883 0.94902 0.96804 0.97338 0.98430 0.99885 1.00207 1.02025 1.02980 1.07256 1.07922 1.08327 1.09384 1.09991 1.16923 1.22508 1.22944 1.24048 1.25051 1.28054 1.29082 1.30588 1.32144 1.33813 1.34689 1.35108 1.35630 1.36856 1.37567 1.38330 1.39441 1.40214 1.41680 1.43081 1.45196 1.47274 1.48283 1.52314 1.53595 1.57543 1.58389 1.59047 1.61660 1.63257 1.64542 1.73003 1.73971 1.75335 1.76498 1.80205 1.86258 1.94924 1.97195 2.00149 2.00894 2.01511 2.02424 2.04665 2.08775 2.18191 2.19747 2.25859 2.28312 2.31452 2.33924 2.36696 2.37619 2.40677 2.59176 2.60781 2.62050 2.65636 2.67798 2.69352 2.73286 2.73846 2.81514 2.86801 3.08005 3.08286 3.09551 3.10847 3.11627 3.15674 3.16477 3.19325 3.23229 3.25471 3.29062 3.30398 3.32267 3.32504 3.45364 3.58357 3.65942 3.69746 3.70480 3.76932 3.78776 3.79715 3.80492 3.80707 3.83014 3.83428 3.87077 3.87726 3.87927 3.89097 3.90481 3.92814 3.94997 3.96844 4.08062 4.23667 4.25350 4.37596 4.63228 4.64859 4.98545 4.98835 4.99223 5.00243 5.06781 5.34274 5.36332 5.38133 5.40379 5.52945 5.60811 5.61787 5.64263 5.64612 5.76333 6.29295 6.31958 6.33943 6.36977 6.42189 6.43920 6.48187 6.60067 6.62753 14.53032 49.85530 49.86646 49.88209 49.90942 49.94868 66.81881 66.83032 66.84378 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 0.579850 -0.753853 0.335118 -0.655647 0.321464 0.436688 0.323430 -0.867624 0.570789 -0.745619 0.332567 0.431150 -0.645459 0.316504 0.323777 0.903576 -0.407414 -0.402417 -0.396880 -0.00000 0.1874 -5.1801 1.7679 5.4766 -51.0748 -62.4709 -43.6250 -1.2216 -2.0551 5.4197 1.3155 -10.0807 8.7652 -1.2216 -2.0551 5.4197 28.3127 -0.9992 26.0332 -17.2931 -26.8191 -4.5078 4.7566 -17.0470 -2.9157 -14.7606 -1368.0054 -569.2818 -258.2005 -31.8351 -55.1349 37.1159 34.8756 -2.3983 -5.6416 -283.5973 -153.3817 -135.4893 13.1642 30.0479 -24.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071939 RMSD=6.746e-09 PG=C01 [X(B1F3H10O5)] 0 -0.901682826 1.137614459 -0.6485257855 0 1.9037015086 1.8925943098 0.3262415879 0 2.4279084172 2.3987266168 -0.3082738801 0 -2.8524282377 -0.0384789176 1.610749069 0 -2.0018986094 -0.492551314 1.492580135 0 2.4795649494 1.1428546931 0.6094863622 0 -2.8248647615 0.3153275414 2.5088841022 0 -0.0129356551 0.6573329439 -0.8334613521 0 0.7504285269 1.1748135799 -0.3828955514 0 -2.2214571864 1.8221004982 -0.2904340575 0 -2.8427666215 1.7839819037 -1.0292022137 0 -2.5855644845 1.2194071109 0.4008377014 0 3.2612191109 -0.4041240095 0.9307465157 0 3.1222455871 -0.6956437374 1.8409499335 0 2.6478714066 -0.9373823449 0.3999987558 0 -0.0341866185 -0.8132077147 -0.5495810585 0 1.2333401405 -1.3323105738 -0.868414545 0 -0.2991571844 -1.0434211135 0.8219531896 0 -1.0296674006 -1.3929315611 -1.3322964902 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 scrf=(smd,Solvent=Water) 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:-.9017,1.1376,-.6485;1.9037,1.8926,.3262;2.4279,2.3987,-.3083;-2.8524,-.0385,1.6107;-2.0019,-.4926,1.4926;2.4796,1.1429,.6095;-2.8249,.3153,2.5089;-.0129,.6573,-.8335;.7504,1.1748,-.3829;-2.2215,1.8221,-.2904;-2.8428,1.784,-1.0292;-2.5856,1.2194,.4008;3.2612,-.4041,.9307;3.1222,-.6956,1.841;2.6479,-.9374,.4;-.0342,-.8132,-.5496;1.2333,-1.3323,-.8684;-.2992,-1.0434,.822;-1.0297,-1.3929,-1.3323; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF8 water 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 41 558.0574068218 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) -0.0177778543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064367 0.000000 3.576640 0.966216 0.000000 3.208259 5.291481 6.124098 0.000000 2.907275 4.722603 5.588001 0.971363 0.000000 3.607694 0.986892 1.556331 5.552317 4.851590 0.000000 3.787350 5.441603 6.314155 0.965705 1.537145 5.694689 0.000000 1.027007 2.558179 3.044009 3.810648 3.269354 2.920683 4.381231 0.000000 1.673743 1.532359 2.077852 4.292700 3.724623 1.993930 4.678015 1.026412 0.000000 1.529234 4.171594 4.685020 2.733931 2.930010 4.834340 3.235838 2.555216 3.042965 0.000000 2.080988 4.937407 5.355153 3.207928 3.499864 5.605672 3.830838 3.052146 3.701331 0.966052 0.000000 1.985777 4.540072 5.198898 1.765610 2.112669 5.070003 2.306184 2.908237 3.427109 0.986747 1.558817 0.000000 4.711774 2.735543 3.175775 6.162206 5.293759 1.762763 6.328392 3.867714 3.243882 6.042110 6.774057 6.091103 0.000000 5.074478 3.237000 3.830978 6.015113 5.139987 2.304261 6.069293 4.337324 3.750949 6.279888 7.068783 6.190350 0.965799 0.000000 4.243153 2.927114 3.417551 5.703266 4.797079 2.097522 5.997293 3.338328 2.945265 5.639309 6.292499 5.660441 0.970697 1.536167 0.000000 2.137299 3.441488 4.054215 3.634517 2.853968 3.389478 4.291350 1.497842 2.143743 3.434554 3.855328 3.397697 3.635714 3.961253 2.847904 0.000000 3.272186 3.503798 3.957447 4.951137 4.092220 3.140654 5.530812 2.348001 2.598962 4.713809 5.133398 4.765112 2.865450 3.363624 1.940551 1.406324 0.000000 2.698567 3.703850 4.534609 2.855048 1.911158 3.542067 3.327331 2.390582 2.733835 3.625446 4.229768 3.244285 3.618952 3.586823 2.978971 1.415738 2.299858 0.000000 2.624421 4.706387 5.232602 3.717326 3.120232 4.745044 4.571165 2.342256 3.265489 3.583611 3.670419 3.499840 4.950839 5.272010 4.090558 1.392733 2.310858 2.301433 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:.9919,-.8609,-.9199;-1.7183,-2.0714,-.1585;-2.2017,-2.4712,-.8934;2.8548,-.0373,1.5588;1.9643,.3502,1.5377;-2.3575,-1.4601,.2794;2.872,-.5822,2.356;.0601,-.4367,-1.0007;-.646,-1.11,-.6819;2.374,-1.4814,-.7122;2.9793,-1.2229,-1.4194;2.6898,-1.0154,.0982;-3.2749,-.1025,.9295;-3.1516,-.008,1.8827;-2.7207,.5899,.5349;-.0514,.9299,-.3978;-1.3657,1.3861,-.6035;.2091,.8745,.9927;.8757,1.7588,-1.0248; 1.3317945 0.7344103 0.6418974 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= 5.17D-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 -707.111005329045 -707.143241406446 -0.032236077401 -707.143395441821 -0.000154035375 -707.143552793495 -0.000157351673 -707.143561754572 -0.000008961077 -707.143562526257 -0.000000771686 -707.143562556976 -0.000000030719 -707.143562565485 -0.000000008509 -707.143562565520 -0.000000000035 -707.143562565555 -0.000000000034 -707.143562566 10 7.047343334178e+02 -2.794575642111e+03 8.246483627360e+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. PT1014S Fri Apr 21 22:49:11 2023 -24.65511 -24.65271 -24.64883 -19.16592 -19.13797 -19.13778 -19.13548 -19.13479 -6.86362 -1.20807 -1.16585 -1.16270 -1.06568 -1.03100 -1.02723 -1.01636 -1.01353 -0.59349 -0.58415 -0.54809 -0.54633 -0.54289 -0.53772 -0.52835 -0.50942 -0.50045 -0.44514 -0.43458 -0.42737 -0.41726 -0.41267 -0.40730 -0.40276 -0.39460 -0.38876 -0.37902 -0.36846 -0.34444 -0.33622 -0.33260 -0.33204 -0.00536 0.01728 0.02933 0.02964 0.07104 0.07610 0.09076 0.09885 0.11885 0.12526 0.13874 0.14187 0.14865 0.15260 0.16076 0.16693 0.16978 0.17164 0.18213 0.19349 0.19878 0.20161 0.20839 0.22672 0.22787 0.23388 0.23929 0.24720 0.25562 0.25806 0.26629 0.27441 0.27982 0.28469 0.29132 0.29749 0.30165 0.31175 0.32426 0.33430 0.34721 0.36024 0.36607 0.37981 0.38685 0.40568 0.40710 0.41432 0.43335 0.46008 0.47067 0.47714 0.48792 0.49637 0.51000 0.52347 0.52707 0.53647 0.53943 0.54865 0.55500 0.57892 0.59789 0.61466 0.62453 0.63588 0.65899 0.66818 0.67567 0.68573 0.70148 0.70381 0.71981 0.73714 0.76599 0.77990 0.78788 0.80091 0.81004 0.81835 0.82164 0.82781 0.84929 0.87112 0.88416 0.91195 0.92215 0.93394 0.94197 0.95734 0.96321 0.97856 0.98338 1.00528 1.01244 1.02176 1.02785 1.04280 1.04675 1.06228 1.07908 1.09380 1.09895 1.10891 1.11765 1.12585 1.14159 1.15294 1.16148 1.16507 1.18421 1.19006 1.19755 1.22593 1.23030 1.25455 1.25998 1.26344 1.27653 1.28578 1.30530 1.31452 1.32369 1.33255 1.33825 1.35260 1.37337 1.37397 1.38602 1.38940 1.40034 1.40627 1.43644 1.44610 1.46293 1.47304 1.48971 1.49698 1.50990 1.54416 1.55354 1.55901 1.59078 1.59491 1.61025 1.61498 1.62983 1.64268 1.66104 1.66572 1.67443 1.69034 1.70992 1.72908 1.76416 1.77204 1.79083 1.79620 1.82432 1.85589 1.87056 1.90845 1.98932 2.02221 2.02476 2.07819 2.11403 2.14723 2.16502 2.19696 2.23525 2.26816 2.28792 2.29768 2.35133 2.40472 2.51233 2.55688 2.62091 2.64294 2.67123 2.72082 2.73754 2.75315 2.76780 2.78956 2.79563 2.81731 2.82514 2.84545 2.84850 2.96574 3.05809 3.10921 3.13079 3.14096 3.16464 3.18943 3.24731 3.26160 3.28614 3.29358 3.30201 3.32180 3.35546 3.37161 3.38505 3.39706 3.43001 3.44209 3.45359 3.46582 3.49933 3.50151 3.51856 3.53466 3.54062 3.62484 3.65717 3.68012 3.71285 3.74132 3.76606 3.78296 3.82502 3.98611 4.02118 4.02724 4.03180 4.03546 4.10415 4.14906 4.18918 4.20108 4.25626 4.27455 4.29079 4.29544 4.30978 4.32544 4.37741 4.60087 4.61249 4.62442 4.62645 4.63838 4.65970 4.67838 4.69797 4.70376 4.71427 4.71896 4.74769 4.75518 4.76538 4.80451 4.81485 4.84206 4.84299 4.86772 4.89124 4.92632 4.94853 4.96339 4.99192 5.02562 5.03444 5.04590 5.06891 5.07003 5.09230 5.09966 5.12967 5.15312 5.16500 5.17193 5.18866 5.22923 5.25052 5.25853 5.28962 5.30149 5.31614 5.32651 5.35265 5.36195 5.38796 5.40954 5.42083 5.43467 5.44368 5.47259 5.48273 5.54960 5.56474 5.59576 5.60240 5.61625 5.63108 5.64795 5.69329 5.71292 5.72634 5.74894 5.75561 5.79396 5.80897 5.81591 5.88916 5.92571 6.07637 6.39374 6.44946 6.47400 6.49082 6.53620 6.56883 6.63850 6.64403 6.64764 6.65091 6.66966 6.70544 6.72633 6.75059 6.75335 6.77945 6.86244 6.89994 6.91250 6.93363 6.94712 6.95552 6.98047 6.99809 7.00514 7.02924 7.04783 7.08098 7.08969 7.13274 7.16665 7.21877 7.34279 7.36286 7.39962 7.42641 7.44659 7.64061 8.03922 8.04849 14.35562 14.35964 14.37898 14.38081 14.40452 14.40902 14.41861 14.42086 14.44224 14.44658 14.45123 14.46134 14.46926 14.47596 14.58452 14.66894 14.66987 14.67609 14.68158 14.77417 14.94308 15.04213 15.04425 15.07429 15.07706 16.00178 19.32215 19.34404 19.35268 19.36231 19.37729 19.38110 19.39981 19.40179 19.43723 19.45514 19.50559 19.54588 19.58174 19.61047 19.61832 49.99311 50.00056 50.01496 50.02697 50.10668 66.98177 67.05853 67.07018 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 0.672296 -0.818922 0.304891 -0.708904 0.392092 0.502272 0.295143 -1.153631 0.669133 -0.790278 0.295509 0.488375 -0.672525 0.286599 0.364496 1.246203 -0.448390 -0.470038 -0.454323 -0.00000 0.1941 -5.2549 1.6962 5.5253 -50.1526 -61.7930 -43.6454 -1.1172 -2.0090 5.2951 1.7111 -9.9294 8.2183 -1.1172 -2.0090 5.2951 27.3842 -2.1000 25.1472 -16.7086 -26.7420 -3.9481 4.6476 -16.9386 -2.9678 -14.1512 -1344.9763 -563.9830 -259.5797 -28.3561 -52.7538 35.8362 34.3367 -3.0397 -5.9315 -282.7922 -153.8117 -135.1536 12.5892 29.6049 -23.8191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-157 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435626 RMSD=2.873e-09 Dipole=0.1117471,1.8660688,1.1093811 Quadrupole=1.0253632,-4.7403127,3.7149495,-1.7888378,0.7013322,-6.5414204 PG=C01 [X(B1F3H10O5)] 0 -0.901682826 1.137614459 -0.6485257855 0 1.9037015086 1.8925943098 0.3262415879 0 2.4279084172 2.3987266168 -0.3082738801 0 -2.8524282377 -0.0384789176 1.610749069 0 -2.0018986094 -0.492551314 1.492580135 0 2.4795649494 1.1428546931 0.6094863622 0 -2.8248647615 0.3153275414 2.5088841022 0 -0.0129356551 0.6573329439 -0.8334613521 0 0.7504285269 1.1748135799 -0.3828955514 0 -2.2214571864 1.8221004982 -0.2904340575 0 -2.8427666215 1.7839819037 -1.0292022137 0 -2.5855644845 1.2194071109 0.4008377014 0 3.2612191109 -0.4041240095 0.9307465157 0 3.1222455871 -0.6956437374 1.8409499335 0 2.6478714066 -0.9373823449 0.3999987558 0 -0.0341866185 -0.8132077147 -0.5495810585 0 1.2333401405 -1.3323105738 -0.868414545 0 -0.2991571844 -1.0434211135 0.8219531896 0 -1.0296674006 -1.3929315611 -1.3322964902