Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF56 gas EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6872;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9132;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237513/Gau-32682.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237513/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF56/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF56 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 19 17 18 20 22 1.4186 1.3769 1.3757 1.5137 1.0166 1.0358 1.5396 1.4614 0.9626 0.9808 1.776 0.966 0.9599 1.0009 0.9851 0.9596 1.7371 1.6192 0.9617 0.9622 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 14 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 14 20 20 10 22 22 110.0303 109.2886 108.816 113.2532 107.3912 107.9404 116.1478 117.9573 111.7149 112.831 106.893 106.5229 104.0953 114.4984 106.4972 105.8689 103.8052 103.0552 102.6107 103.3067 103.6856 102.5721 112.9358 105.2583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 9 14 15 6 7 9 14 15 13 11 21 19 17 13 11 21 19 17 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7266 166.0928 165.6205 170.7314 177.6933 179.7095 178.0109 178.5415 177.6201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 15 15 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -56.031 80.6203 -175.1033 -38.452 62.4673 -160.8815 116.7985 0.1247 -105.1734 138.1529 -7.8856 106.9091 -146.1167 -31.322 -64.3582 42.9826 176.9092 -75.75 -54.6321 50.9738 -172.8945 -67.2885 47.2924 157.6902 -57.7168 52.6809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 676.2303956693 22 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= 292 RedAO= T EigKep= 2.27D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00140 0.00254 0.00304 0.00527 0.00723 0.01202 0.01340 0.02018 0.02211 0.02355 0.02385 0.02748 0.03182 0.03313 0.03638 0.04107 0.04775 0.05324 0.05436 0.05955 0.06012 0.06990 0.07599 0.08043 0.08214 0.09090 0.10376 0.10793 0.11861 0.12028 0.12783 0.13207 0.14051 0.15707 0.15894 0.16974 0.18311 0.22515 0.25145 0.26283 0.29085 0.33338 0.38916 0.43796 0.45756 0.48439 0.48874 0.49751 0.50275 0.51676 0.54896 0.54922 0.55099 0.55226 0.55623 0.55770 0.55961 0.87803 4.32032 -1.02597602e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.72987 2.61598 2.59679 2.86530 1.90999 1.93546 2.98941 2.86640 1.82095 1.84993 3.43944 1.83467 1.81769 1.88897 1.86568 1.81783 3.29212 3.12035 1.82723 1.83409 1.81676 1.91368 1.89589 1.87865 2.00229 1.87736 1.89218 1.99747 2.02991 1.94260 2.08111 1.85897 1.87318 1.83395 2.10518 1.87026 1.89496 1.80838 1.78275 1.95524 1.82445 1.74793 1.79328 2.20420 1.85887 3.01575 3.08117 2.78506 2.84325 2.91322 3.12523 3.14682 3.16648 3.12124 3.11640 -0.94409 1.36078 -3.00496 -0.70009 1.10368 -2.87463 2.17542 0.05468 -1.80303 2.35942 0.02557 2.11501 -2.30367 -0.21423 -1.30307 0.56496 2.77755 -1.63761 -1.44104 0.43611 2.64277 -1.76327 1.04993 3.09492 -0.75459 1.29039 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00007 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00009 -0.00008 0.00005 -0.00012 0.00000 -0.00004 -0.00038 -0.00007 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00003 -0.00001 -0.00022 0.00029 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00005 0.00001 0.00000 -0.00008 -0.00008 -0.00003 0.00001 -0.00003 0.00015 0.00048 -0.00011 0.00015 -0.00013 -0.00003 0.00008 0.00028 0.00009 -0.00008 0.00012 -0.00042 0.00008 0.00012 0.00020 0.00001 -0.00031 0.00006 -0.00014 0.00010 -0.00056 -0.00000 -0.00035 0.00054 0.00031 0.00055 0.00032 0.00048 0.00025 -0.00018 -0.00039 -0.00037 -0.00058 -0.00068 -0.00016 -0.00042 0.00010 0.00036 0.00034 0.00038 0.00035 0.00044 0.00051 0.00031 0.00038 -0.00042 -0.00052 -0.00047 -0.00057 0.00001 0.00001 0.00002 0.00005 0.00005 0.00000 -0.00005 0.00013 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00004 -0.00001 0.00004 0.00001 -0.00005 0.00006 -0.00009 0.00007 -0.00006 -0.00006 -0.00005 0.00007 -0.00000 -0.00002 -0.00002 -0.00013 -0.00001 -0.00007 -0.00007 -0.00000 -0.00032 -0.00007 -0.00007 -0.00009 0.00011 -0.00004 0.00003 0.00017 -0.00003 0.00004 0.00017 0.00034 0.00015 0.00003 0.00012 0.00000 0.00009 -0.00002 0.00000 0.00009 -0.00012 -0.00003 -0.00010 -0.00006 -0.00014 -0.00011 0.00004 -0.00003 -0.00007 -0.00014 0.00011 -0.00001 0.00002 -0.00010 0.00010 -0.00015 0.00023 -0.00002 0.00010 -0.00007 0.00006 -0.00006 0.00005 -0.00004 -0.00043 0.00005 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00005 -0.00001 -0.00001 -0.00021 0.00032 -0.00000 -0.00000 -0.00000 0.00002 -0.00008 -0.00004 0.00004 0.00005 0.00001 -0.00013 -0.00002 -0.00012 0.00008 -0.00008 0.00009 0.00043 -0.00004 0.00014 -0.00016 -0.00005 -0.00006 0.00026 0.00001 -0.00015 0.00012 -0.00075 0.00002 0.00004 0.00012 0.00011 -0.00034 0.00008 0.00003 0.00007 -0.00052 0.00016 -0.00002 0.00069 0.00034 0.00067 0.00032 0.00058 0.00023 -0.00018 -0.00030 -0.00049 -0.00061 -0.00077 -0.00022 -0.00055 -0.00000 0.00040 0.00031 0.00031 0.00021 0.00055 0.00050 0.00033 0.00028 -0.00032 -0.00068 -0.00023 -0.00059 2.72997 2.61591 2.59685 2.86524 1.91004 1.93542 2.98898 2.86645 1.82094 1.84994 3.43943 1.83468 1.81768 1.88892 1.86567 1.81783 3.29192 3.12067 1.82722 1.83408 1.81676 1.91369 1.89581 1.87860 2.00233 1.87740 1.89219 1.99733 2.02989 1.94248 2.08119 1.85888 1.87327 1.83437 2.10514 1.87040 1.89481 1.80834 1.78269 1.95550 1.82446 1.74778 1.79340 2.20345 1.85889 3.01579 3.08129 2.78517 2.84291 2.91331 3.12526 3.14689 3.16596 3.12141 3.11638 -0.94341 1.36112 -3.00429 -0.69977 1.10426 -2.87440 2.17524 0.05438 -1.80352 2.35881 0.02480 2.11479 -2.30422 -0.21423 -1.30267 0.56526 2.77786 -1.63740 -1.44049 0.43661 2.64310 -1.76299 1.04961 3.09424 -0.75483 1.28980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000022 0.001701 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.693491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 19 17 18 20 22 1.4446 1.3843 1.3742 1.5163 1.0107 1.0242 1.5819 1.5168 0.9636 0.9789 1.8201 0.9709 0.9619 0.9996 0.9873 0.962 1.7421 1.6512 0.9669 0.9706 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 14 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 14 20 20 10 22 22 109.6457 108.6266 107.6386 114.7226 107.5646 108.4137 114.4463 116.3054 111.3028 119.2387 106.5109 107.3253 105.0774 120.6178 107.1578 108.5734 103.6126 102.1439 112.027 104.5331 100.1488 102.7476 126.2913 106.5054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 11 5 5 17 13 6 7 9 14 15 6 7 9 14 13 11 21 19 17 13 11 21 19 8 10 1 1 1 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.7896 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.538 159.5721 162.9065 166.9154 179.0627 180.2993 181.4262 178.8341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 15 15 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -54.0925 77.967 -172.1714 -40.1119 63.2364 -164.7042 124.6422 3.1332 -103.306 135.185 1.4652 121.1814 -131.9906 -12.2744 -74.6604 32.3696 159.1419 -93.8281 -82.5655 24.9872 151.4195 -101.0278 60.1568 177.3257 -43.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213889432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3151,.8575,-.3371;.31,.5455,1.0468;-.8683,1.4683,-.6871;1.4249,1.6169,-.6276;.411,-.4299,-1.1275;1.2036,-1.0292,-.9131;-.4563,-.9778,-1.2702;3.4623,.8239,.5306;-3.1297,-.1839,.7114;-1.3484,.1354,1.9601;-1.6934,-1.736,-1.4449;-1.9578,-1.8105,-2.3646;2.4412,-1.8386,-.4847;2.9294,-1.23,.1168;-2.417,-1.2227,-.9813;2.2441,-2.6265,.0263;-3.4101,-.1889,-.2285;-3.1227,.6675,-.5583;3.4257,.0814,1.1421;2.6424,.2671,1.6693;-2.2603,.0011,2.249;-2.4972,.8032,2.7181; 0.000000 1.418575 0.000000 1.376943 2.290502 0.000000 1.375743 2.279111 2.298777 0.000000 1.513743 2.385151 2.330962 2.338169 0.000000 2.163609 2.668215 3.252903 2.670634 1.016596 0.000000 2.198713 2.876766 2.548154 3.268690 1.035773 1.698664 0.000000 3.264827 3.206397 4.544495 2.474136 3.692186 3.258912 4.673864 0.000000 3.748373 3.532130 3.130412 5.077390 3.997286 4.704360 3.421057 6.671050 0.000000 2.926766 1.937240 3.002541 4.072175 3.598435 4.015601 3.531282 5.065669 2.198675 0.000000 3.462316 3.927697 3.394437 4.651166 2.497019 3.029018 1.461404 6.085832 3.020114 3.900641 0.000000 4.049168 4.725598 3.840774 5.119292 3.007976 3.565384 2.036118 6.685885 3.671619 4.781364 0.959918 0.000000 3.436755 3.545558 4.682870 3.604638 2.553376 1.539602 3.123095 3.026944 5.933253 4.922927 4.245921 4.784029 0.000000 3.376168 3.298245 4.727543 3.304903 2.920803 2.019771 3.667476 2.161939 6.177412 4.854099 4.905632 5.511768 0.985083 0.000000 3.493844 3.830960 3.118749 4.790475 2.940655 3.626413 1.996908 6.406350 2.110059 3.411538 1.000917 1.571552 4.922232 5.458019 0.000000 3.998933 3.852683 5.192589 4.370900 3.084933 2.125190 3.419211 3.693778 5.942436 4.926834 4.296635 4.902896 0.959589 1.558223 4.971050 0.000000 3.870924 4.000618 3.068805 5.176638 3.932810 4.739328 3.229905 6.988031 0.980838 3.024207 2.611492 3.049852 6.084833 6.433708 1.619191 6.162488 0.000000 3.450212 3.791441 2.395941 4.646230 3.743735 4.660719 3.213065 6.676353 1.528718 3.126313 2.933547 3.280305 6.102780 6.378488 2.061561 6.324155 0.961658 0.000000 3.530683 3.151437 4.869017 3.080962 3.807986 3.224119 4.691540 0.962566 6.574808 4.843960 6.016636 6.697633 2.702171 1.737054 6.351860 3.158149 6.977040 6.790905 0.000000 3.128956 2.430031 4.395508 2.929121 3.645175 3.227960 4.448870 1.509570 5.868387 4.003594 5.701732 6.461533 3.018951 2.175816 5.902805 3.351307 6.359447 6.193510 0.962239 0.000000 3.748893 2.889383 3.565329 4.946392 4.326967 4.802049 4.073973 6.031487 1.776026 0.965951 4.121082 4.965768 5.741256 5.744167 3.457938 5.668684 2.737906 3.011448 5.793283 4.944066 0.000000 4.152837 3.277255 3.832937 5.219089 4.976626 5.499072 4.821142 6.348361 2.324050 1.529757 4.942014 5.740751 6.451738 6.352096 4.218588 6.441127 3.240372 3.338309 6.171316 5.272870 0.958934 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3342,-.3677,.8637;.3586,-1.1571,-.3147;-.8517,-.5607,1.5362;1.4434,-.654,1.6255;.4007,1.0935,.474;1.193,1.3683,-.1007;-.4743,1.5542,.1659;3.5004,-.9025,.2733;-3.094,-.4902,-.6471;-1.2816,-1.5753,-1.2569;-1.7215,2.1744,-.2763;-2.0079,2.8869,.2997;2.4333,1.6423,-.9707;2.9405,.7985,-.938;-2.4297,1.4686,-.2297;2.2414,1.8091,-1.896;-3.3962,.1888,-.007;-3.1093,-.1546,.8442;3.4716,-.8362,-.6866;2.7024,-1.3642,-.9221;-2.1876,-1.7132,-1.562;-2.4067,-2.6106,-1.3049; 1.1238516 0.5563291 0.5072045 -24.65804 -24.64797 -24.64378 -19.17024 -19.15987 -19.15953 -19.15523 -19.15054 -19.13893 -6.86903 -1.21202 -1.16773 -1.16412 -1.07621 -1.05840 -1.04970 -1.04423 -1.03882 -1.02389 -0.60356 -0.59936 -0.57323 -0.56852 -0.56459 -0.56433 -0.54966 -0.53780 -0.51526 -0.50522 -0.45908 -0.44770 -0.43395 -0.43302 -0.42476 -0.41694 -0.41009 -0.40492 -0.39528 -0.38868 -0.37652 -0.37243 -0.35743 -0.35490 -0.34712 -0.34278 -0.33473 -0.02339 -0.00141 0.00976 0.02679 0.04685 0.06293 0.07246 0.08596 0.09392 0.10227 0.12138 0.12560 0.12861 0.13887 0.14513 0.14734 0.15032 0.15686 0.16589 0.16927 0.17438 0.18018 0.18623 0.19286 0.20450 0.21049 0.22027 0.23089 0.23835 0.24384 0.24766 0.25460 0.25695 0.26644 0.27287 0.27852 0.28317 0.29221 0.29913 0.30290 0.30926 0.33040 0.33690 0.34296 0.36435 0.36812 0.37720 0.38074 0.39468 0.40478 0.41792 0.45264 0.46449 0.47298 0.47762 0.48246 0.48587 0.49720 0.50988 0.52643 0.54047 0.55007 0.55419 0.56185 0.57716 0.58720 0.61715 0.63569 0.64827 0.66212 0.67110 0.77354 0.90829 0.92217 0.92724 0.93928 0.94754 0.95635 0.96313 0.97278 0.98452 0.98692 0.99391 1.01246 1.02203 1.04093 1.05001 1.07461 1.08136 1.10694 1.11232 1.18059 1.20819 1.23306 1.24046 1.26469 1.27167 1.29082 1.29532 1.30505 1.30813 1.31847 1.34410 1.35094 1.36289 1.37977 1.38359 1.39301 1.40969 1.41887 1.42473 1.43249 1.43859 1.45302 1.46583 1.48572 1.49965 1.50433 1.54036 1.55790 1.58105 1.59736 1.60347 1.62595 1.65296 1.67921 1.69303 1.71741 1.72727 1.74875 1.78110 1.82357 1.87932 1.93977 1.94901 1.98678 1.99278 2.00386 2.00779 2.05447 2.06835 2.08218 2.14201 2.19672 2.25787 2.26847 2.29058 2.31063 2.33986 2.36469 2.39171 2.43079 2.53474 2.54944 2.57724 2.60118 2.62042 2.64110 2.67558 2.70205 2.72245 2.78742 2.79310 2.86791 3.07095 3.07743 3.09908 3.10614 3.10993 3.13165 3.13918 3.14965 3.16588 3.21778 3.22008 3.24374 3.27903 3.28222 3.30424 3.31280 3.33273 3.46176 3.59524 3.64614 3.67533 3.69102 3.71023 3.77333 3.78910 3.79662 3.80611 3.81350 3.82664 3.83759 3.85535 3.87615 3.88320 3.88798 3.89789 3.90438 3.91680 3.95735 3.98616 4.09370 4.26117 4.27886 4.39675 4.63785 4.66435 4.95864 4.96794 4.97296 4.98927 5.00401 5.05674 5.32227 5.34888 5.36796 5.38032 5.40022 5.54642 5.57366 5.61716 5.63131 5.64177 5.65644 5.83194 6.30534 6.34654 6.34978 6.37187 6.42128 6.45261 6.52537 6.60542 6.65340 14.56214 49.85031 49.86487 49.87232 49.89175 49.92394 49.94288 66.82712 66.83691 66.85660 1-A. -0.2871 0.4012 -1.4674 1.5481 -66.3078 -50.3368 -64.3732 0.8980 -6.4342 1.9021 -5.9686 10.0025 -4.0339 0.8980 -6.4342 1.9021 6.8220 -11.0706 -7.3608 -30.1141 -11.7930 22.1317 10.9831 11.0826 -0.7847 -14.6969 -1917.2891 -505.7246 -421.6867 33.5960 33.2494 -10.8926 41.0250 -55.3786 -27.5121 -329.2382 -339.8274 -163.6758 -8.2146 -14.7896 12.1194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2197,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; 0.000000 1.444584 0.000000 1.384315 2.312531 0.000000 1.374163 2.289808 2.322889 0.000000 1.516254 2.390242 2.341412 2.345987 0.000000 2.142198 2.623673 3.244644 2.660139 1.010722 0.000000 2.173570 2.830013 2.536410 3.260738 1.024201 1.680089 0.000000 3.565707 3.258140 4.844575 2.869297 4.071579 3.602899 4.980149 0.000000 3.728253 3.418899 3.118360 5.040838 4.060542 4.719205 3.508701 6.670919 0.000000 2.958944 1.852455 3.094082 4.032213 3.679496 4.011016 3.623374 4.861744 2.243894 0.000000 3.459712 3.851015 3.388774 4.683827 2.539910 3.057366 1.516833 6.363855 3.076256 3.963980 0.000000 4.159101 4.730422 3.956984 5.293253 3.140468 3.671346 2.156687 7.122167 3.747573 4.882328 0.961879 0.000000 3.418423 3.465354 4.687804 3.570221 2.587698 1.581926 3.156719 3.185311 5.935183 4.837304 4.318846 4.922190 0.000000 3.349357 3.148937 4.710146 3.313520 2.959334 2.071167 3.661555 2.285320 6.036191 4.605771 4.899339 5.599995 0.987278 0.000000 3.465873 3.732614 3.086234 4.787272 2.967420 3.631099 2.040051 6.606639 2.171305 3.484258 0.999602 1.580215 4.961429 5.400293 0.000000 4.124601 3.966551 5.332882 4.446474 3.207657 2.231127 3.538867 3.847090 6.122192 5.058112 4.433056 5.032754 0.961956 1.568573 5.116342 0.000000 3.722017 3.786629 2.906007 5.030644 3.884927 4.665657 3.224589 6.983015 0.978939 3.012818 2.634406 3.122818 6.029581 6.249276 1.651215 6.270682 0.000000 3.163310 3.449769 2.112575 4.371087 3.573554 4.458132 3.106830 6.564089 1.529322 3.014938 2.926726 3.403777 5.908074 6.066369 2.081636 6.292127 0.966926 0.000000 3.418876 2.832677 4.735497 3.100649 3.784354 3.227407 4.578739 0.963605 6.151470 4.281539 5.853845 6.663604 2.701287 1.742117 6.101189 3.207880 6.531104 6.231488 0.000000 2.718230 1.927260 3.949778 2.628265 3.340180 3.002165 4.073047 1.529669 5.271423 3.370606 5.295079 6.147950 2.940131 2.138415 5.414083 3.467286 5.684402 5.367553 0.970557 0.000000 3.777759 2.800601 3.670887 4.926377 4.377390 4.758568 4.127809 5.817760 1.820071 0.970866 4.123595 4.993311 5.613768 5.454896 3.487786 5.737917 2.758494 2.994095 5.204882 4.313483 0.000000 4.388056 3.323667 4.235059 5.400233 5.179108 5.550054 5.017680 6.131679 2.511632 1.548291 5.068005 5.923702 6.334346 6.061389 4.392570 6.477572 3.457394 3.607118 5.562377 4.657863 0.961388 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-.1247,.9856;.3588,-1.076,-.1008;-.8882,-.2269,1.6518;1.4297,-.3151,1.7746;.3951,1.2645,.3825;1.1825,1.4114,-.2339;-.4705,1.6287,-.0262;3.6043,-1.2296,.1412;-3.0089,-.7298,-.5785;-1.086,-1.8062,-1.0015;-1.7686,2.084,-.6652;-2.1629,2.916,-.3867;2.4786,1.4609,-1.1395;2.8675,.5553,-1.081;-2.4392,1.3636,-.4906;2.4156,1.6829,-2.0734;-3.2646,.0193,-.0025;-2.8385,-.1861,.8407;3.1291,-1.1221,-.6902;2.2197,-1.3944,-.4879;-1.9575,-1.9697,-1.3969;-2.0877,-2.9222,-1.3866; 1.0715104 0.5842615 0.5407542 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.12947588e-01 1.57847130e-01 -5.77311280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000743139 -0.001212289 -0.003536614 -0.000217631 -0.004364294 0.007857645 -0.008768952 0.001856458 -0.001893414 0.008096837 0.002374674 -0.000349039 0.000839111 -0.002786211 -0.001166337 -0.002895048 0.002564791 -0.000200361 0.002865037 0.002695804 0.000965470 0.000037711 0.003942538 -0.002262564 -0.000580483 0.000266244 0.001817398 0.006017674 0.001467903 -0.001512620 0.000002503 -0.001406759 0.000447832 -0.001313603 -0.001535600 -0.002583405 0.000474810 -0.000080567 -0.001965851 0.001602783 0.000070935 0.001813355 -0.001480713 -0.000371649 -0.000265493 0.000386849 -0.003227421 0.001224516 -0.001026874 -0.002634573 -0.000192978 0.001432152 0.003992704 -0.001061125 0.001515038 -0.002767135 -0.001078986 -0.004173479 0.001419971 0.002347615 -0.002803754 -0.002868226 -0.001224158 -0.000753107 0.002602702 0.002819114 0.008768952 0.002725658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548561570718 -783.548563011323 -0.000001440605 -783.548563002993 0.000000008330 -783.548563032249 -0.000000029256 -783.548563032516 -0.000000000268 -783.548563032567 -0.000000000050 -783.548563033 6 7.811823632360e+02 -3.220658117096e+03 9.752350968950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT25067.300S Wed Oct 12 21:03:54 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.876721 -0.423323 -0.331028 -0.367759 -0.888672 0.530192 0.565554 0.265128 0.400886 0.303496 -0.725229 0.285569 -0.675317 0.401183 0.440967 0.275286 -0.629333 0.267255 -0.508006 0.268644 -0.605366 0.273149 -0.00000 -24.66832 -24.65762 -24.64967 -19.18274 -19.15602 -19.15194 -19.15178 -19.14469 -19.13171 -6.88113 -1.21780 -1.17610 -1.17056 -1.08317 -1.05039 -1.04288 -1.03587 -1.03391 -1.01670 -0.61079 -0.60639 -0.57031 -0.56524 -0.56357 -0.56123 -0.54731 -0.53423 -0.52019 -0.50937 -0.45831 -0.44917 -0.43864 -0.43144 -0.42205 -0.41654 -0.41320 -0.40369 -0.39726 -0.38839 -0.38416 -0.37811 -0.35551 -0.35169 -0.34395 -0.33702 -0.32868 -0.01935 0.00433 0.01134 0.02908 0.04706 0.06569 0.07494 0.08711 0.09781 0.10240 0.12046 0.12755 0.13511 0.14038 0.14739 0.15478 0.15694 0.16088 0.16799 0.17262 0.17514 0.18346 0.18762 0.20153 0.20390 0.21513 0.22360 0.22825 0.23511 0.23791 0.24423 0.25011 0.26237 0.26826 0.27466 0.28252 0.28430 0.28877 0.29657 0.30442 0.31064 0.32476 0.33970 0.34492 0.35002 0.36240 0.36891 0.37171 0.38103 0.40015 0.42621 0.44676 0.46439 0.47223 0.47475 0.48633 0.49302 0.50469 0.50942 0.52813 0.54247 0.55671 0.55840 0.57080 0.57163 0.58323 0.61241 0.63143 0.64251 0.65109 0.67204 0.76451 0.92333 0.92887 0.93749 0.95035 0.95335 0.95959 0.96799 0.97580 0.99233 0.99598 1.00993 1.02347 1.02815 1.05686 1.06168 1.07490 1.08184 1.09508 1.11067 1.15899 1.21196 1.22070 1.23978 1.24814 1.27312 1.28523 1.29810 1.30533 1.31111 1.32915 1.33643 1.35454 1.37045 1.37882 1.38713 1.40199 1.41280 1.42038 1.42754 1.43475 1.44281 1.44761 1.45874 1.48038 1.50035 1.51355 1.54209 1.54860 1.57899 1.58505 1.59538 1.60781 1.64350 1.67830 1.70802 1.72577 1.73644 1.75824 1.78480 1.80236 1.85327 1.94084 1.95560 1.99234 1.99680 2.01408 2.02671 2.03892 2.07320 2.12051 2.15071 2.24224 2.25059 2.25942 2.28494 2.30307 2.32718 2.34554 2.38876 2.41681 2.46558 2.49549 2.52493 2.57534 2.64489 2.66724 2.67723 2.69187 2.70227 2.76691 2.78122 2.84702 3.07321 3.07444 3.09618 3.10096 3.11273 3.12111 3.14951 3.16352 3.17562 3.20913 3.22806 3.24883 3.27729 3.27950 3.30304 3.30820 3.33689 3.44326 3.62158 3.64948 3.69161 3.69648 3.71357 3.75867 3.78086 3.78841 3.79964 3.81192 3.82189 3.83853 3.86048 3.87061 3.87818 3.88749 3.89326 3.90264 3.91345 3.93998 3.97879 4.07124 4.23892 4.25593 4.37806 4.62965 4.65676 4.95209 4.96306 4.97037 4.98817 5.00184 5.05248 5.32006 5.34875 5.36542 5.37492 5.40763 5.50211 5.59462 5.61837 5.62857 5.63958 5.64905 5.77683 6.30002 6.34073 6.34490 6.37085 6.41838 6.46321 6.56035 6.60410 6.68161 14.53562 49.84328 49.86419 49.86924 49.88792 49.92228 49.93731 66.81746 66.82456 66.84783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.862245 -0.440118 -0.342091 -0.327999 -0.816694 0.514099 0.545683 0.262143 0.371744 0.297583 -0.712384 0.290230 -0.665714 0.398572 0.413547 0.275935 -0.604166 0.271119 -0.548263 0.286927 -0.613883 0.281485 -0.00000 1.78889478e-01 1.19985122e-01 -7.45541004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4547 0.3050 -1.8950 1.9725 -62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023 -4.3453 11.5006 -7.1553 -0.9896 -3.3679 -1.8023 37.2523 -9.3400 -10.0539 -34.8840 -4.3886 10.7269 8.9318 7.8806 -7.8609 -17.7233 -1606.9180 -462.8337 -452.8790 -31.2401 40.7490 -9.5488 22.4287 -51.3421 -26.9041 -296.1470 -321.9785 -171.1140 -32.4954 18.1050 32.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.548563 9.699E-9 1.744E-5 -3.3772241,0.663067,2.7141572,-1.8845174,1.8138101,6.9341804 C01 [X(B1F3H12O6)] 0.166573 -0.6753002 0.3441691 -0.000026973 -0.000000285 -0.000036337 -0.000016968 -0.000006000 0.000037650 0.000007258 -0.000003391 0.000004730 0.000024185 0.000010801 0.000006492 -0.000032170 0.000034088 -0.000021437 0.000041561 -0.000035340 0.000017473 0.000013498 -0.000003722 0.000009706 -0.000003170 0.000007795 0.000013875 0.000000579 0.000004708 0.000024402 0.000017801 0.000011229 0.000000193 0.000005602 -0.000022335 -0.000014380 -0.000005037 0.000000076 -0.000003317 -0.000041228 0.000011255 0.000000654 0.000002471 0.000008068 0.000014491 0.000002884 0.000015419 0.000003264 0.000006826 -0.000005626 -0.000005036 -0.000030376 0.000005006 -0.000009463 0.000011550 0.000002569 -0.000003589 0.000027139 -0.000013510 -0.000014806 -0.000007577 -0.000002755 -0.000006858 0.000017443 -0.000035087 -0.000008568 -0.000015298 0.000017036 -0.000009139 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2196,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF56 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2197,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; Optimization 6Agua-BF3 CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF56/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 19 17 21 21 12 15 14 16 19 17 18 20 22 1.4446 1.3843 1.3742 1.5163 1.0107 1.0242 1.5819 1.5168 0.9636 0.9789 1.8201 0.9709 0.9619 0.9996 0.9873 0.962 1.7421 1.6512 0.9669 0.9706 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 15 8 8 14 9 9 10 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 18 14 20 20 10 22 22 109.6457 108.6266 107.6386 114.7226 107.5646 108.4137 114.4463 116.3054 111.3028 119.2387 106.5109 107.3253 105.0774 120.6178 107.1578 108.5734 103.6126 102.1439 112.027 104.5331 100.1488 102.7476 126.2913 106.5054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 9 14 15 6 7 9 14 15 13 11 21 19 17 13 11 21 19 17 8 10 1 1 1 8 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.538 159.5721 162.9065 166.9154 179.0627 180.2993 181.4262 178.8341 178.5565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 15 15 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -54.0925 77.967 -172.1714 -40.1119 63.2364 -164.7042 124.6422 3.1332 -103.306 135.185 1.4652 121.1814 -131.9906 -12.2744 -74.6604 32.3696 159.1419 -93.8281 -82.5655 24.9872 151.4195 -101.0278 60.1568 177.3257 -43.235 73.9339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00093 0.00157 0.00237 0.00422 0.00482 0.00608 0.00736 0.00883 0.01112 0.01407 0.01503 0.01632 0.01739 0.01857 0.02101 0.02168 0.02281 0.02513 0.02624 0.02777 0.02974 0.03311 0.03489 0.03984 0.04229 0.05120 0.05556 0.06028 0.06560 0.07358 0.08092 0.08243 0.09213 0.09898 0.10409 0.12525 0.13437 0.14048 0.19275 0.19290 0.24275 0.26401 0.32222 0.35166 0.37120 0.37911 0.41159 0.41980 0.45406 0.48672 0.49676 0.50244 0.52102 0.53543 0.54037 0.54057 0.54289 0.81813 1.80342 Angle between quadratic step and forces= 73.76 degrees. 1 2 3 0.00159042 0.00000522 0.00000000 0.00000440 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.72987 2.61598 2.59679 2.86530 1.90999 1.93546 2.98941 2.86640 1.82095 1.84993 3.43944 1.83467 1.81769 1.88897 1.86568 1.81783 3.29212 3.12035 1.82723 1.83409 1.81676 1.91368 1.89589 1.87865 2.00229 1.87736 1.89218 1.99747 2.02991 1.94260 2.08111 1.85897 1.87318 1.83395 2.10518 1.87026 1.89496 1.80838 1.78275 1.95524 1.82445 1.74793 1.79328 2.20420 1.85887 3.01575 3.08117 2.78506 2.84325 2.91322 3.12523 3.14682 3.16648 3.12124 3.11640 -0.94409 1.36078 -3.00496 -0.70009 1.10368 -2.87463 2.17542 0.05468 -1.80303 2.35942 0.02557 2.11501 -2.30367 -0.21423 -1.30307 0.56496 2.77755 -1.63761 -1.44104 0.43611 2.64277 -1.76327 1.04993 3.09492 -0.75459 1.29039 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00007 0.00002 0.00004 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00007 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00005 0.00003 -0.00010 0.00033 -0.00015 -0.00161 0.00068 -0.00002 0.00013 -0.00042 0.00007 0.00001 -0.00002 0.00006 -0.00001 -0.00085 0.00061 0.00002 0.00003 0.00005 -0.00004 -0.00018 -0.00003 0.00007 0.00011 0.00007 -0.00019 0.00013 -0.00025 0.00025 -0.00027 -0.00004 0.00076 0.00067 0.00020 -0.00071 -0.00009 -0.00051 0.00199 0.00016 -0.00063 -0.00011 -0.00551 -0.00025 -0.00002 0.00017 0.00111 0.00001 -0.00004 0.00014 0.00014 -0.00072 -0.00041 0.00023 0.00127 0.00081 0.00127 0.00081 0.00107 0.00061 -0.00097 -0.00090 -0.00137 -0.00129 -0.00126 0.00010 -0.00111 0.00025 0.00119 0.00071 0.00104 0.00057 -0.00089 -0.00057 -0.00219 -0.00187 0.00024 -0.00328 0.00075 -0.00276 0.00026 -0.00005 0.00003 -0.00010 0.00033 -0.00015 -0.00161 0.00068 -0.00002 0.00013 -0.00042 0.00007 0.00001 -0.00002 0.00006 -0.00001 -0.00085 0.00061 0.00002 0.00003 0.00005 -0.00004 -0.00018 -0.00003 0.00007 0.00011 0.00007 -0.00019 0.00013 -0.00025 0.00025 -0.00027 -0.00004 0.00076 0.00067 0.00020 -0.00071 -0.00009 -0.00051 0.00199 0.00016 -0.00063 -0.00012 -0.00551 -0.00026 -0.00002 0.00017 0.00111 0.00001 -0.00004 0.00014 0.00014 -0.00072 -0.00041 0.00023 0.00127 0.00081 0.00127 0.00081 0.00107 0.00061 -0.00097 -0.00090 -0.00137 -0.00129 -0.00126 0.00010 -0.00111 0.00025 0.00119 0.00071 0.00104 0.00057 -0.00089 -0.00057 -0.00219 -0.00187 0.00024 -0.00328 0.00075 -0.00276 2.73013 2.61593 2.59682 2.86521 1.91031 1.93531 2.98780 2.86708 1.82093 1.85006 3.43901 1.83474 1.81769 1.88896 1.86574 1.81783 3.29128 3.12095 1.82724 1.83412 1.81681 1.91364 1.89571 1.87862 2.00236 1.87747 1.89225 1.99727 2.03004 1.94235 2.08136 1.85869 1.87314 1.83471 2.10585 1.87046 1.89425 1.80829 1.78223 1.95723 1.82461 1.74730 1.79317 2.19869 1.85861 3.01573 3.08134 2.78617 2.84327 2.91319 3.12537 3.14696 3.16576 3.12083 3.11662 -0.94282 1.36159 -3.00369 -0.69927 1.10475 -2.87402 2.17444 0.05379 -1.80440 2.35813 0.02431 2.11512 -2.30478 -0.21397 -1.30188 0.56567 2.77859 -1.63704 -1.44193 0.43554 2.64058 -1.76513 1.05017 3.09164 -0.75384 1.28763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000022 0.006309 0.001592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.658050e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7136636711 22 22 22 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) -0.0215697385 0.000000 1.444584 0.000000 1.384315 2.312531 0.000000 1.374163 2.289808 2.322889 0.000000 1.516254 2.390242 2.341412 2.345987 0.000000 2.142198 2.623673 3.244644 2.660139 1.010722 0.000000 2.173570 2.830013 2.536410 3.260738 1.024201 1.680089 0.000000 3.565707 3.258140 4.844575 2.869297 4.071579 3.602899 4.980149 0.000000 3.728253 3.418899 3.118360 5.040838 4.060542 4.719205 3.508701 6.670919 0.000000 2.958944 1.852455 3.094082 4.032213 3.679496 4.011016 3.623374 4.861744 2.243894 0.000000 3.459712 3.851015 3.388774 4.683827 2.539910 3.057366 1.516833 6.363855 3.076256 3.963980 0.000000 4.159101 4.730422 3.956984 5.293253 3.140468 3.671346 2.156687 7.122167 3.747573 4.882328 0.961879 0.000000 3.418423 3.465354 4.687804 3.570221 2.587698 1.581926 3.156719 3.185311 5.935183 4.837304 4.318846 4.922190 0.000000 3.349357 3.148937 4.710146 3.313520 2.959334 2.071167 3.661555 2.285320 6.036191 4.605771 4.899339 5.599995 0.987278 0.000000 3.465873 3.732614 3.086234 4.787272 2.967420 3.631099 2.040051 6.606639 2.171305 3.484258 0.999602 1.580215 4.961429 5.400293 0.000000 4.124601 3.966551 5.332882 4.446474 3.207657 2.231127 3.538867 3.847090 6.122192 5.058112 4.433056 5.032754 0.961956 1.568573 5.116342 0.000000 3.722017 3.786629 2.906007 5.030644 3.884927 4.665657 3.224589 6.983015 0.978939 3.012818 2.634406 3.122818 6.029581 6.249276 1.651215 6.270682 0.000000 3.163310 3.449769 2.112575 4.371087 3.573554 4.458132 3.106830 6.564089 1.529322 3.014938 2.926726 3.403777 5.908074 6.066369 2.081636 6.292127 0.966926 0.000000 3.418876 2.832677 4.735497 3.100649 3.784354 3.227407 4.578739 0.963605 6.151470 4.281539 5.853845 6.663604 2.701287 1.742117 6.101189 3.207880 6.531104 6.231488 0.000000 2.718230 1.927260 3.949778 2.628265 3.340180 3.002165 4.073047 1.529669 5.271423 3.370606 5.295079 6.147950 2.940131 2.138415 5.414083 3.467286 5.684402 5.367553 0.970557 0.000000 3.777759 2.800601 3.670887 4.926377 4.377390 4.758568 4.127809 5.817760 1.820071 0.970866 4.123595 4.993311 5.613768 5.454896 3.487786 5.737917 2.758494 2.994095 5.204882 4.313483 0.000000 4.388056 3.323667 4.235059 5.400233 5.179108 5.550054 5.017680 6.131679 2.511632 1.548291 5.068005 5.923702 6.334346 6.061389 4.392570 6.477572 3.457394 3.607118 5.562377 4.657863 0.961388 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-.1247,.9856;.3588,-1.076,-.1008;-.8882,-.2269,1.6518;1.4297,-.3151,1.7746;.3951,1.2645,.3825;1.1825,1.4114,-.2339;-.4705,1.6287,-.0262;3.6043,-1.2296,.1412;-3.0089,-.7298,-.5785;-1.086,-1.8062,-1.0015;-1.7686,2.084,-.6652;-2.1629,2.916,-.3867;2.4786,1.4609,-1.1395;2.8675,.5553,-1.081;-2.4392,1.3636,-.4906;2.4156,1.6829,-2.0734;-3.2646,.0193,-.0025;-2.8385,-.1861,.8407;3.1291,-1.1221,-.6902;2.2197,-1.3944,-.4879;-1.9575,-1.9697,-1.3969;-2.0877,-2.9222,-1.3866; 1.0715104 0.5842615 0.5407542 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548563032561 -783.548563033 1 7.811823664816e+02 -3.220658126834e+03 9.752351033871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.36D+00 1.93D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.59D-02 1.95D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.36D-07 3.97D-05. 43 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.49D-10 1.29D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.00D-13 3.62D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.98D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.794 -1.254 66.637 -0.843 -1.236 59.792 80.209 -1.069 77.586 0.256 -1.117 74.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5994.100S Wed Oct 12 21:16:28 2022 -24.66832 -24.65762 -24.64967 -19.18274 -19.15602 -19.15194 -19.15178 -19.14469 -19.13171 -6.88113 -1.21780 -1.17610 -1.17056 -1.08317 -1.05039 -1.04288 -1.03587 -1.03391 -1.01670 -0.61079 -0.60639 -0.57031 -0.56524 -0.56357 -0.56123 -0.54731 -0.53423 -0.52019 -0.50937 -0.45831 -0.44917 -0.43864 -0.43144 -0.42205 -0.41654 -0.41320 -0.40369 -0.39726 -0.38839 -0.38416 -0.37811 -0.35551 -0.35169 -0.34395 -0.33702 -0.32868 -0.01935 0.00433 0.01134 0.02908 0.04706 0.06569 0.07494 0.08711 0.09781 0.10240 0.12046 0.12755 0.13511 0.14038 0.14739 0.15478 0.15694 0.16088 0.16799 0.17262 0.17514 0.18346 0.18762 0.20153 0.20390 0.21513 0.22360 0.22825 0.23511 0.23791 0.24423 0.25011 0.26237 0.26826 0.27466 0.28252 0.28430 0.28877 0.29657 0.30442 0.31064 0.32476 0.33970 0.34492 0.35002 0.36240 0.36891 0.37171 0.38103 0.40015 0.42621 0.44676 0.46439 0.47223 0.47475 0.48633 0.49302 0.50469 0.50942 0.52813 0.54247 0.55671 0.55840 0.57080 0.57163 0.58323 0.61241 0.63143 0.64251 0.65109 0.67204 0.76451 0.92333 0.92887 0.93749 0.95035 0.95335 0.95959 0.96799 0.97580 0.99233 0.99598 1.00993 1.02347 1.02815 1.05686 1.06168 1.07490 1.08184 1.09508 1.11067 1.15899 1.21196 1.22070 1.23978 1.24814 1.27312 1.28523 1.29810 1.30533 1.31111 1.32915 1.33643 1.35454 1.37045 1.37882 1.38713 1.40199 1.41280 1.42038 1.42754 1.43475 1.44281 1.44761 1.45874 1.48038 1.50035 1.51355 1.54209 1.54860 1.57899 1.58505 1.59538 1.60781 1.64350 1.67830 1.70802 1.72577 1.73644 1.75824 1.78480 1.80236 1.85327 1.94084 1.95560 1.99234 1.99680 2.01408 2.02671 2.03892 2.07320 2.12051 2.15071 2.24224 2.25059 2.25942 2.28494 2.30307 2.32718 2.34554 2.38876 2.41681 2.46558 2.49549 2.52493 2.57534 2.64489 2.66724 2.67723 2.69187 2.70227 2.76691 2.78121 2.84702 3.07321 3.07444 3.09618 3.10096 3.11273 3.12111 3.14951 3.16352 3.17562 3.20913 3.22806 3.24883 3.27729 3.27950 3.30304 3.30820 3.33689 3.44326 3.62158 3.64948 3.69161 3.69648 3.71357 3.75867 3.78086 3.78841 3.79964 3.81192 3.82189 3.83853 3.86048 3.87061 3.87818 3.88749 3.89326 3.90264 3.91345 3.93998 3.97879 4.07124 4.23892 4.25593 4.37806 4.62965 4.65676 4.95209 4.96306 4.97037 4.98817 5.00184 5.05248 5.32006 5.34875 5.36542 5.37492 5.40763 5.50211 5.59462 5.61837 5.62857 5.63958 5.64905 5.77683 6.30002 6.34073 6.34490 6.37085 6.41838 6.46321 6.56035 6.60410 6.68161 14.53562 49.84328 49.86419 49.86924 49.88792 49.92228 49.93731 66.81746 66.82456 66.84783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.862245 -0.440118 -0.342091 -0.327999 -0.816695 0.514099 0.545683 0.262143 0.371744 0.297583 -0.712384 0.290230 -0.665714 0.398572 0.413547 0.275935 -0.604166 0.271119 -0.548263 0.286927 -0.613884 0.281485 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.862245 -0.440118 -0.342091 -0.327999 0.243087 -0.008607 0.008794 0.038697 0.000807 -0.034816 0.00000 1.78889270e-01 1.19985032e-01 -7.45540706e-01 7.17940673e+01 -1.25389095e+00 6.66370857e+01 -8.42709966e-01 -1.23616128e+00 5.97917270e+01 -1.6690 -0.0006 0.0006 0.0010 2.0620 4.5343 25.6081 34.0648 52.7614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6011 34.0625 52.7614 58.3406 70.2055 86.7120 102.3460 117.1156 140.6780 168.2111 209.3077 218.8299 220.3951 236.3055 257.9527 266.4312 292.9811 305.2604 319.1744 333.9120 352.4207 377.5073 398.8149 411.8118 488.6553 495.0959 505.3306 509.5041 556.8663 563.7568 600.9469 629.2265 731.9312 856.8974 877.4077 897.5705 923.0145 1010.9622 1028.4932 1131.4718 1152.8294 1371.2500 1626.2215 1645.1415 1654.8722 1666.3759 1702.0335 1765.2807 2700.0239 2961.0753 3166.6684 3391.7959 3560.8438 3705.4856 3725.3582 3804.7194 3867.1512 3877.6085 3879.0167 3894.8154 5.1411 5.6933 5.3751 6.5216 5.2695 7.2619 7.4607 5.7655 3.9502 7.2818 1.1109 1.3654 5.3147 5.8165 6.1001 4.1591 1.2607 2.0001 2.2525 1.1134 2.5757 1.4094 1.8065 1.6854 5.4370 2.8093 1.7717 2.0426 1.2186 1.3752 1.1344 1.1351 12.0718 1.0895 1.1344 3.9668 1.1384 1.8646 1.5650 1.9708 1.8577 1.2722 1.0799 1.0846 1.0714 1.0760 1.0739 1.0630 1.0990 1.0663 1.0674 1.0639 1.0607 1.0550 1.0538 1.0668 1.0728 1.0661 1.0672 1.0734 0.0020 0.0039 0.0088 0.0131 0.0153 0.0322 0.0460 0.0466 0.0461 0.1214 0.0287 0.0385 0.1521 0.1914 0.2391 0.1739 0.0638 0.1098 0.1352 0.0731 0.1885 0.1183 0.1693 0.1684 0.7649 0.4057 0.2666 0.3124 0.2226 0.2575 0.2414 0.2648 3.8103 0.4713 0.5145 1.8829 0.5714 1.1228 0.9754 1.4865 1.4546 1.4094 1.6826 1.7296 1.7288 1.7604 1.8330 1.9517 4.7206 5.5083 6.3065 7.2110 7.9243 8.5344 8.6168 9.0989 9.4524 9.4447 9.4612 9.5934 1.3719 3.3890 4.7016 2.5003 4.9289 0.5860 0.9413 17.4432 13.2705 20.6012 88.8710 63.6674 23.7188 14.8758 38.5849 3.9923 124.4438 61.7323 29.2534 74.0080 76.8306 15.6294 107.5176 53.3115 7.5834 9.4384 23.2846 11.4495 241.6294 194.9843 41.2439 261.4061 14.2539 222.7410 19.0495 258.0146 174.3855 54.2806 310.2212 402.9328 253.0673 98.8669 90.0875 84.7791 9.7982 57.5139 67.3697 74.9010 2622.2806 1300.1390 1161.9375 808.9464 506.0024 447.6768 130.4506 149.5195 114.7719 75.8630 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0.000002479 0.000008098 0.000014519 0.000002872 0.000015430 0.000003272 0.000006824 -0.000005633 -0.000005037 -0.000030341 0.000005028 -0.000009465 0.000011525 0.000002546 -0.000003576 0.000027178 -0.000013504 -0.000014817 -0.000007596 -0.000002744 -0.000006866 0.000017432 -0.000035091 -0.000008569 -0.000015302 0.000017037 -0.000009129 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2196,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2197,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7136636711 22 22 22 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) -0.0215697385 0.000000 1.444584 0.000000 1.384315 2.312531 0.000000 1.374163 2.289808 2.322889 0.000000 1.516254 2.390242 2.341412 2.345987 0.000000 2.142198 2.623673 3.244644 2.660139 1.010722 0.000000 2.173570 2.830013 2.536410 3.260738 1.024201 1.680089 0.000000 3.565707 3.258140 4.844575 2.869297 4.071579 3.602899 4.980149 0.000000 3.728253 3.418899 3.118360 5.040838 4.060542 4.719205 3.508701 6.670919 0.000000 2.958944 1.852455 3.094082 4.032213 3.679496 4.011016 3.623374 4.861744 2.243894 0.000000 3.459712 3.851015 3.388774 4.683827 2.539910 3.057366 1.516833 6.363855 3.076256 3.963980 0.000000 4.159101 4.730422 3.956984 5.293253 3.140468 3.671346 2.156687 7.122167 3.747573 4.882328 0.961879 0.000000 3.418423 3.465354 4.687804 3.570221 2.587698 1.581926 3.156719 3.185311 5.935183 4.837304 4.318846 4.922190 0.000000 3.349357 3.148937 4.710146 3.313520 2.959334 2.071167 3.661555 2.285320 6.036191 4.605771 4.899339 5.599995 0.987278 0.000000 3.465873 3.732614 3.086234 4.787272 2.967420 3.631099 2.040051 6.606639 2.171305 3.484258 0.999602 1.580215 4.961429 5.400293 0.000000 4.124601 3.966551 5.332882 4.446474 3.207657 2.231127 3.538867 3.847090 6.122192 5.058112 4.433056 5.032754 0.961956 1.568573 5.116342 0.000000 3.722017 3.786629 2.906007 5.030644 3.884927 4.665657 3.224589 6.983015 0.978939 3.012818 2.634406 3.122818 6.029581 6.249276 1.651215 6.270682 0.000000 3.163310 3.449769 2.112575 4.371087 3.573554 4.458132 3.106830 6.564089 1.529322 3.014938 2.926726 3.403777 5.908074 6.066369 2.081636 6.292127 0.966926 0.000000 3.418876 2.832677 4.735497 3.100649 3.784354 3.227407 4.578739 0.963605 6.151470 4.281539 5.853845 6.663604 2.701287 1.742117 6.101189 3.207880 6.531104 6.231488 0.000000 2.718230 1.927260 3.949778 2.628265 3.340180 3.002165 4.073047 1.529669 5.271423 3.370606 5.295079 6.147950 2.940131 2.138415 5.414083 3.467286 5.684402 5.367553 0.970557 0.000000 3.777759 2.800601 3.670887 4.926377 4.377390 4.758568 4.127809 5.817760 1.820071 0.970866 4.123595 4.993311 5.613768 5.454896 3.487786 5.737917 2.758494 2.994095 5.204882 4.313483 0.000000 4.388056 3.323667 4.235059 5.400233 5.179108 5.550054 5.017680 6.131679 2.511632 1.548291 5.068005 5.923702 6.334346 6.061389 4.392570 6.477572 3.457394 3.607118 5.562377 4.657863 0.961388 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-.1247,.9856;.3588,-1.076,-.1008;-.8882,-.2269,1.6518;1.4297,-.3151,1.7746;.3951,1.2645,.3825;1.1825,1.4114,-.2339;-.4705,1.6287,-.0262;3.6043,-1.2296,.1412;-3.0089,-.7298,-.5785;-1.086,-1.8062,-1.0015;-1.7686,2.084,-.6652;-2.1629,2.916,-.3867;2.4786,1.4609,-1.1395;2.8675,.5553,-1.081;-2.4392,1.3636,-.4906;2.4156,1.6829,-2.0734;-3.2646,.0193,-.0025;-2.8385,-.1861,.8407;3.1291,-1.1221,-.6902;2.2197,-1.3944,-.4879;-1.9575,-1.9697,-1.3969;-2.0877,-2.9222,-1.3866; 1.0715104 0.5842615 0.5407542 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548563032574 -783.548563033 1 7.811823614982e+02 -3.220658125296e+03 9.752351068324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT77.600S Wed Oct 12 21:16:38 2022 -24.66832 -24.65762 -24.64967 -19.18274 -19.15602 -19.15194 -19.15178 -19.14469 -19.13171 -6.88113 -1.21780 -1.17610 -1.17056 -1.08317 -1.05039 -1.04288 -1.03587 -1.03391 -1.01670 -0.61079 -0.60639 -0.57031 -0.56524 -0.56357 -0.56123 -0.54731 -0.53423 -0.52019 -0.50937 -0.45831 -0.44917 -0.43864 -0.43144 -0.42205 -0.41654 -0.41320 -0.40369 -0.39726 -0.38839 -0.38416 -0.37811 -0.35551 -0.35169 -0.34395 -0.33702 -0.32868 -0.01935 0.00433 0.01134 0.02908 0.04706 0.06569 0.07494 0.08711 0.09781 0.10240 0.12046 0.12755 0.13511 0.14038 0.14739 0.15478 0.15694 0.16088 0.16799 0.17262 0.17514 0.18346 0.18762 0.20153 0.20390 0.21513 0.22360 0.22825 0.23511 0.23791 0.24423 0.25011 0.26237 0.26826 0.27466 0.28252 0.28430 0.28877 0.29657 0.30442 0.31064 0.32476 0.33970 0.34492 0.35002 0.36240 0.36891 0.37171 0.38103 0.40015 0.42621 0.44676 0.46439 0.47223 0.47475 0.48633 0.49302 0.50469 0.50942 0.52813 0.54247 0.55671 0.55840 0.57080 0.57163 0.58323 0.61241 0.63143 0.64251 0.65109 0.67204 0.76451 0.92333 0.92887 0.93749 0.95035 0.95335 0.95959 0.96799 0.97580 0.99233 0.99598 1.00993 1.02347 1.02815 1.05686 1.06168 1.07490 1.08184 1.09508 1.11067 1.15899 1.21196 1.22070 1.23978 1.24814 1.27312 1.28523 1.29810 1.30533 1.31111 1.32915 1.33643 1.35454 1.37045 1.37882 1.38713 1.40199 1.41280 1.42038 1.42754 1.43475 1.44281 1.44761 1.45874 1.48038 1.50035 1.51355 1.54209 1.54860 1.57899 1.58505 1.59538 1.60781 1.64350 1.67830 1.70802 1.72577 1.73644 1.75824 1.78480 1.80236 1.85327 1.94084 1.95560 1.99234 1.99680 2.01408 2.02671 2.03892 2.07320 2.12051 2.15071 2.24224 2.25059 2.25942 2.28494 2.30307 2.32718 2.34554 2.38876 2.41681 2.46558 2.49549 2.52493 2.57534 2.64489 2.66724 2.67723 2.69187 2.70227 2.76691 2.78122 2.84702 3.07321 3.07444 3.09618 3.10096 3.11273 3.12111 3.14951 3.16352 3.17562 3.20913 3.22806 3.24883 3.27729 3.27950 3.30304 3.30820 3.33689 3.44326 3.62158 3.64948 3.69161 3.69648 3.71357 3.75867 3.78086 3.78841 3.79964 3.81192 3.82189 3.83853 3.86048 3.87061 3.87818 3.88749 3.89326 3.90264 3.91345 3.93998 3.97879 4.07124 4.23892 4.25593 4.37806 4.62965 4.65676 4.95209 4.96306 4.97037 4.98817 5.00184 5.05248 5.32006 5.34875 5.36542 5.37492 5.40763 5.50211 5.59462 5.61837 5.62857 5.63958 5.64905 5.77683 6.30002 6.34073 6.34490 6.37085 6.41838 6.46321 6.56035 6.60410 6.68161 14.53562 49.84328 49.86419 49.86924 49.88792 49.92228 49.93731 66.81746 66.82456 66.84783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.862245 -0.440118 -0.342091 -0.327998 -0.816694 0.514099 0.545683 0.262143 0.371744 0.297583 -0.712384 0.290230 -0.665713 0.398572 0.413547 0.275935 -0.604166 0.271119 -0.548264 0.286927 -0.613883 0.281485 -0.00000 0.4547 0.3050 -1.8950 1.9725 -62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023 -4.3453 11.5006 -7.1553 -0.9896 -3.3679 -1.8023 37.2523 -9.3400 -10.0539 -34.8840 -4.3886 10.7269 8.9318 7.8806 -7.8609 -17.7233 -1606.9180 -462.8337 -452.8790 -31.2401 40.7490 -9.5488 22.4287 -51.3421 -26.9041 -296.1470 -321.9785 -171.1140 -32.4954 18.1050 32.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.548563 RMSD=1.871e-09 Dipole=0.1665732,-0.6753001,0.3441689 Quadrupole=-3.377224,0.663067,2.714157,-1.8845166,1.8138086,6.9341803 PG=C01 [X(B1F3H12O6)] 0 0.3062928766 0.8551696309 -0.5164506199 0 0.2894269047 0.5276250375 0.8904082244 0 -0.8908689489 1.4540481377 -0.8692621226 0 1.4250616557 1.6089313299 -0.778222741 0 0.4129473992 -0.4447927325 -1.289592408 0 1.1911994812 -1.0299820691 -1.0186031965 0 -0.4488858593 -0.9905868082 -1.3809131071 0 3.5326229563 0.8189033696 1.001357853 0 -3.0745654015 -0.0675772566 0.7556362878 0 -1.1976073911 0.2196495936 1.95129062 0 -1.7449063514 -1.777228429 -1.4289575435 0 -2.1055852163 -2.0368381991 -2.2820256215 0 2.468389353 -1.7924016926 -0.4800934249 0 2.8285291647 -1.2161132872 0.2360829846 0 -2.4348247293 -1.2162359571 -0.972334078 0 2.3925566192 -2.6805705457 -0.1184784127 0 -3.2931411762 -0.0370960513 -0.1981025085 0 -2.8558089713 0.7683728754 -0.5061719171 0 3.0433528197 0.0801372345 1.3800048838 0 2.1301425432 0.4018218428 1.4474291159 0 -2.0823295924 -0.0075445238 2.2802747188 0 -2.2434646819 0.5561043176 3.0422473403 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2197,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7136636711 22 22 22 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) -0.0215697385 0.000000 1.444584 0.000000 1.384315 2.312531 0.000000 1.374163 2.289808 2.322889 0.000000 1.516254 2.390242 2.341412 2.345987 0.000000 2.142198 2.623673 3.244644 2.660139 1.010722 0.000000 2.173570 2.830013 2.536410 3.260738 1.024201 1.680089 0.000000 3.565707 3.258140 4.844575 2.869297 4.071579 3.602899 4.980149 0.000000 3.728253 3.418899 3.118360 5.040838 4.060542 4.719205 3.508701 6.670919 0.000000 2.958944 1.852455 3.094082 4.032213 3.679496 4.011016 3.623374 4.861744 2.243894 0.000000 3.459712 3.851015 3.388774 4.683827 2.539910 3.057366 1.516833 6.363855 3.076256 3.963980 0.000000 4.159101 4.730422 3.956984 5.293253 3.140468 3.671346 2.156687 7.122167 3.747573 4.882328 0.961879 0.000000 3.418423 3.465354 4.687804 3.570221 2.587698 1.581926 3.156719 3.185311 5.935183 4.837304 4.318846 4.922190 0.000000 3.349357 3.148937 4.710146 3.313520 2.959334 2.071167 3.661555 2.285320 6.036191 4.605771 4.899339 5.599995 0.987278 0.000000 3.465873 3.732614 3.086234 4.787272 2.967420 3.631099 2.040051 6.606639 2.171305 3.484258 0.999602 1.580215 4.961429 5.400293 0.000000 4.124601 3.966551 5.332882 4.446474 3.207657 2.231127 3.538867 3.847090 6.122192 5.058112 4.433056 5.032754 0.961956 1.568573 5.116342 0.000000 3.722017 3.786629 2.906007 5.030644 3.884927 4.665657 3.224589 6.983015 0.978939 3.012818 2.634406 3.122818 6.029581 6.249276 1.651215 6.270682 0.000000 3.163310 3.449769 2.112575 4.371087 3.573554 4.458132 3.106830 6.564089 1.529322 3.014938 2.926726 3.403777 5.908074 6.066369 2.081636 6.292127 0.966926 0.000000 3.418876 2.832677 4.735497 3.100649 3.784354 3.227407 4.578739 0.963605 6.151470 4.281539 5.853845 6.663604 2.701287 1.742117 6.101189 3.207880 6.531104 6.231488 0.000000 2.718230 1.927260 3.949778 2.628265 3.340180 3.002165 4.073047 1.529669 5.271423 3.370606 5.295079 6.147950 2.940131 2.138415 5.414083 3.467286 5.684402 5.367553 0.970557 0.000000 3.777759 2.800601 3.670887 4.926377 4.377390 4.758568 4.127809 5.817760 1.820071 0.970866 4.123595 4.993311 5.613768 5.454896 3.487786 5.737917 2.758494 2.994095 5.204882 4.313483 0.000000 4.388056 3.323667 4.235059 5.400233 5.179108 5.550054 5.017680 6.131679 2.511632 1.548291 5.068005 5.923702 6.334346 6.061389 4.392570 6.477572 3.457394 3.607118 5.562377 4.657863 0.961388 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-.1247,.9856;.3588,-1.076,-.1008;-.8882,-.2269,1.6518;1.4297,-.3151,1.7746;.3951,1.2645,.3825;1.1825,1.4114,-.2339;-.4705,1.6287,-.0262;3.6043,-1.2296,.1412;-3.0089,-.7298,-.5785;-1.086,-1.8062,-1.0015;-1.7686,2.084,-.6652;-2.1629,2.916,-.3867;2.4786,1.4609,-1.1395;2.8675,.5553,-1.081;-2.4392,1.3636,-.4906;2.4156,1.6829,-2.0734;-3.2646,.0193,-.0025;-2.8385,-.1861,.8407;3.1291,-1.1221,-.6902;2.2197,-1.3944,-.4879;-1.9575,-1.9697,-1.3969;-2.0877,-2.9222,-1.3866; 1.0715104 0.5842615 0.5407542 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548563032575 -783.548563033 1 7.811823614982e+02 -3.220658125296e+03 9.752351068324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.6768 161.50 0.0448 0.000 46 47 0.66278 46 48 -0.22946 -783.266444748 2 Singlet-A 7.7430 160.12 0.0308 0.000 45 47 0.63497 45 48 -0.16476 45 49 -0.22876 3 Singlet-A 7.9009 156.92 0.0616 0.000 44 47 0.65372 44 48 0.23805 4 Singlet-A 8.1066 152.94 0.0700 0.000 42 47 0.29202 42 48 0.17206 43 47 0.57854 43 49 0.11674 5 Singlet-A 8.2218 150.80 0.0294 0.000 42 47 0.55264 42 49 0.12316 43 47 -0.26942 43 48 0.23991 46 49 0.11075 6 Singlet-A 8.3714 148.10 0.0172 0.000 46 47 0.23357 46 48 0.64974 7 Singlet-A 8.5030 145.81 0.0093 0.000 45 47 -0.23289 45 48 -0.26471 45 49 -0.29816 46 49 0.50145 8 Singlet-A 8.5523 144.97 0.0085 0.000 45 47 0.19571 45 48 0.28255 45 49 0.36738 46 49 0.44841 9 Singlet-A 8.7196 142.19 0.0098 0.000 44 47 0.17321 44 48 -0.40475 44 50 -0.10513 45 48 0.40951 45 49 -0.28544 10 Singlet-A 8.7335 141.96 0.0012 0.000 44 47 -0.18302 44 48 0.45881 44 50 0.11448 45 48 0.36451 45 49 -0.26465 11 Singlet-A 8.8335 140.36 0.0029 0.000 41 47 0.38340 42 47 -0.23451 42 49 0.10708 43 48 0.41984 43 49 -0.12667 45 48 0.10046 45 49 -0.10744 12 Singlet-A 8.9080 139.18 0.0217 0.000 41 47 0.34659 42 48 0.30329 42 50 -0.10836 43 47 -0.22221 43 48 -0.19563 43 49 0.21513 44 49 0.29465 44 50 -0.13570 13 Singlet-A 8.9848 137.99 0.0006 0.000 41 47 -0.39476 42 47 -0.11712 43 48 0.10966 44 48 0.13290 44 49 0.49788 44 50 -0.16105 14 Singlet-A 9.0744 136.63 0.0033 0.000 41 47 -0.19517 42 48 0.49146 43 48 0.34877 44 49 -0.23532 15 Singlet-A 9.1216 135.92 0.0003 0.000 40 47 0.54918 46 50 -0.38395 46 51 -0.11076 16 Singlet-A 9.1461 135.56 0.0061 0.000 39 47 -0.13441 40 47 0.39063 46 50 0.53086 46 51 0.13342 17 Singlet-A 9.1609 135.34 0.0014 0.000 39 47 0.11949 40 47 0.10692 42 48 -0.21305 42 49 0.19361 42 50 -0.12437 43 48 0.11366 43 49 0.55081 43 50 -0.13164 18 Singlet-A 9.2189 134.49 0.0203 0.000 39 47 0.54904 39 48 -0.10574 42 49 -0.28237 45 49 -0.10972 45 50 0.13130 19 Singlet-A 9.2426 134.14 0.0035 0.000 39 47 0.28245 42 48 0.17791 42 49 0.49177 43 48 -0.18590 43 49 -0.22222 20 Singlet-A 9.3469 132.65 0.0029 0.000 39 47 -0.15515 45 49 -0.16534 45 50 0.62595 45 52 -0.12492 PT4957.400S Wed Oct 12 21:27:00 2022 -24.66832 -24.65762 -24.64967 -19.18274 -19.15602 -19.15194 -19.15178 -19.14469 -19.13171 -6.88113 -1.21780 -1.17610 -1.17056 -1.08317 -1.05039 -1.04288 -1.03587 -1.03391 -1.01670 -0.61079 -0.60639 -0.57031 -0.56524 -0.56357 -0.56123 -0.54731 -0.53423 -0.52019 -0.50937 -0.45831 -0.44917 -0.43864 -0.43144 -0.42205 -0.41654 -0.41320 -0.40369 -0.39726 -0.38839 -0.38416 -0.37811 -0.35551 -0.35169 -0.34395 -0.33702 -0.32868 -0.01935 0.00433 0.01134 0.02908 0.04706 0.06569 0.07494 0.08711 0.09781 0.10240 0.12046 0.12755 0.13511 0.14038 0.14739 0.15478 0.15694 0.16088 0.16799 0.17262 0.17514 0.18346 0.18762 0.20153 0.20390 0.21513 0.22360 0.22825 0.23511 0.23791 0.24423 0.25011 0.26237 0.26826 0.27466 0.28252 0.28430 0.28877 0.29657 0.30442 0.31064 0.32476 0.33970 0.34492 0.35002 0.36240 0.36891 0.37171 0.38103 0.40015 0.42621 0.44676 0.46439 0.47223 0.47475 0.48633 0.49302 0.50469 0.50942 0.52813 0.54247 0.55671 0.55840 0.57080 0.57163 0.58323 0.61241 0.63143 0.64251 0.65109 0.67204 0.76451 0.92333 0.92887 0.93749 0.95035 0.95335 0.95959 0.96799 0.97580 0.99233 0.99598 1.00993 1.02347 1.02815 1.05686 1.06168 1.07490 1.08184 1.09508 1.11067 1.15899 1.21196 1.22070 1.23978 1.24814 1.27312 1.28523 1.29810 1.30533 1.31111 1.32915 1.33643 1.35454 1.37045 1.37882 1.38713 1.40199 1.41280 1.42038 1.42754 1.43475 1.44281 1.44761 1.45874 1.48038 1.50035 1.51355 1.54209 1.54860 1.57899 1.58505 1.59538 1.60781 1.64350 1.67830 1.70802 1.72577 1.73644 1.75824 1.78480 1.80236 1.85327 1.94084 1.95560 1.99234 1.99680 2.01408 2.02671 2.03892 2.07320 2.12051 2.15071 2.24224 2.25059 2.25942 2.28494 2.30307 2.32718 2.34554 2.38876 2.41681 2.46558 2.49549 2.52493 2.57534 2.64489 2.66724 2.67723 2.69187 2.70227 2.76691 2.78122 2.84702 3.07321 3.07444 3.09618 3.10096 3.11273 3.12111 3.14951 3.16352 3.17562 3.20913 3.22806 3.24883 3.27729 3.27950 3.30304 3.30820 3.33689 3.44326 3.62158 3.64948 3.69161 3.69648 3.71357 3.75867 3.78086 3.78841 3.79964 3.81192 3.82189 3.83853 3.86048 3.87061 3.87818 3.88749 3.89326 3.90264 3.91345 3.93998 3.97879 4.07124 4.23892 4.25593 4.37806 4.62965 4.65676 4.95209 4.96306 4.97037 4.98817 5.00184 5.05248 5.32006 5.34875 5.36542 5.37492 5.40763 5.50211 5.59462 5.61837 5.62857 5.63958 5.64905 5.77683 6.30002 6.34073 6.34490 6.37085 6.41838 6.46321 6.56035 6.60410 6.68161 14.53562 49.84328 49.86419 49.86924 49.88792 49.92228 49.93731 66.81746 66.82456 66.84783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.862245 -0.440118 -0.342091 -0.327998 -0.816694 0.514099 0.545683 0.262143 0.371744 0.297583 -0.712384 0.290230 -0.665713 0.398572 0.413547 0.275935 -0.604166 0.271119 -0.548264 0.286927 -0.613883 0.281485 -0.00000 0.4547 0.3050 -1.8950 1.9725 -62.9201 -47.0741 -65.7300 -0.9896 -3.3679 -1.8023 -4.3453 11.5006 -7.1553 -0.9896 -3.3679 -1.8023 37.2523 -9.3400 -10.0539 -34.8840 -4.3886 10.7269 8.9318 7.8806 -7.8609 -17.7233 -1606.9180 -462.8337 -452.8790 -31.2401 40.7490 -9.5488 22.4287 -51.3421 -26.9041 -296.1470 -321.9785 -171.1140 -32.4954 18.1050 32.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.548563 RMSD=1.871e-09 PG=C01 [X(B1F3H12O6)] 0 0.3062928766 0.8551696309 -0.5164506199 0 0.2894269047 0.5276250375 0.8904082244 0 -0.8908689489 1.4540481377 -0.8692621226 0 1.4250616557 1.6089313299 -0.778222741 0 0.4129473992 -0.4447927325 -1.289592408 0 1.1911994812 -1.0299820691 -1.0186031965 0 -0.4488858593 -0.9905868082 -1.3809131071 0 3.5326229563 0.8189033696 1.001357853 0 -3.0745654015 -0.0675772566 0.7556362878 0 -1.1976073911 0.2196495936 1.95129062 0 -1.7449063514 -1.777228429 -1.4289575435 0 -2.1055852163 -2.0368381991 -2.2820256215 0 2.468389353 -1.7924016926 -0.4800934249 0 2.8285291647 -1.2161132872 0.2360829846 0 -2.4348247293 -1.2162359571 -0.972334078 0 2.3925566192 -2.6805705457 -0.1184784127 0 -3.2931411762 -0.0370960513 -0.1981025085 0 -2.8558089713 0.7683728754 -0.5061719171 0 3.0433528197 0.0801372345 1.3800048838 0 2.1301425432 0.4018218428 1.4474291159 0 -2.0823295924 -0.0075445238 2.2802747188 0 -2.2434646819 0.5561043176 3.0422473403 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3063,.8552,-.5165;.2894,.5276,.8904;-.8909,1.454,-.8693;1.4251,1.6089,-.7782;.4129,-.4448,-1.2896;1.1912,-1.03,-1.0186;-.4489,-.9906,-1.3809;3.5326,.8189,1.0014;-3.0746,-.0676,.7556;-1.1976,.2197,1.9513;-1.7449,-1.7772,-1.429;-2.1056,-2.0368,-2.282;2.4684,-1.7924,-.4801;2.8285,-1.2161,.2361;-2.4348,-1.2162,-.9723;2.3926,-2.6806,-.1185;-3.2931,-.0371,-.1981;-2.8558,.7684,-.5062;3.0434,.0801,1.38;2.1301,.4018,1.4474;-2.0823,-.0075,2.2803;-2.2435,.5561,3.0422; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.7136636711 22 22 22 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) -0.0215697385 0.000000 1.444584 0.000000 1.384315 2.312531 0.000000 1.374163 2.289808 2.322889 0.000000 1.516254 2.390242 2.341412 2.345987 0.000000 2.142198 2.623673 3.244644 2.660139 1.010722 0.000000 2.173570 2.830013 2.536410 3.260738 1.024201 1.680089 0.000000 3.565707 3.258140 4.844575 2.869297 4.071579 3.602899 4.980149 0.000000 3.728253 3.418899 3.118360 5.040838 4.060542 4.719205 3.508701 6.670919 0.000000 2.958944 1.852455 3.094082 4.032213 3.679496 4.011016 3.623374 4.861744 2.243894 0.000000 3.459712 3.851015 3.388774 4.683827 2.539910 3.057366 1.516833 6.363855 3.076256 3.963980 0.000000 4.159101 4.730422 3.956984 5.293253 3.140468 3.671346 2.156687 7.122167 3.747573 4.882328 0.961879 0.000000 3.418423 3.465354 4.687804 3.570221 2.587698 1.581926 3.156719 3.185311 5.935183 4.837304 4.318846 4.922190 0.000000 3.349357 3.148937 4.710146 3.313520 2.959334 2.071167 3.661555 2.285320 6.036191 4.605771 4.899339 5.599995 0.987278 0.000000 3.465873 3.732614 3.086234 4.787272 2.967420 3.631099 2.040051 6.606639 2.171305 3.484258 0.999602 1.580215 4.961429 5.400293 0.000000 4.124601 3.966551 5.332882 4.446474 3.207657 2.231127 3.538867 3.847090 6.122192 5.058112 4.433056 5.032754 0.961956 1.568573 5.116342 0.000000 3.722017 3.786629 2.906007 5.030644 3.884927 4.665657 3.224589 6.983015 0.978939 3.012818 2.634406 3.122818 6.029581 6.249276 1.651215 6.270682 0.000000 3.163310 3.449769 2.112575 4.371087 3.573554 4.458132 3.106830 6.564089 1.529322 3.014938 2.926726 3.403777 5.908074 6.066369 2.081636 6.292127 0.966926 0.000000 3.418876 2.832677 4.735497 3.100649 3.784354 3.227407 4.578739 0.963605 6.151470 4.281539 5.853845 6.663604 2.701287 1.742117 6.101189 3.207880 6.531104 6.231488 0.000000 2.718230 1.927260 3.949778 2.628265 3.340180 3.002165 4.073047 1.529669 5.271423 3.370606 5.295079 6.147950 2.940131 2.138415 5.414083 3.467286 5.684402 5.367553 0.970557 0.000000 3.777759 2.800601 3.670887 4.926377 4.377390 4.758568 4.127809 5.817760 1.820071 0.970866 4.123595 4.993311 5.613768 5.454896 3.487786 5.737917 2.758494 2.994095 5.204882 4.313483 0.000000 4.388056 3.323667 4.235059 5.400233 5.179108 5.550054 5.017680 6.131679 2.511632 1.548291 5.068005 5.923702 6.334346 6.061389 4.392570 6.477572 3.457394 3.607118 5.562377 4.657863 0.961388 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-.1247,.9856;.3588,-1.076,-.1008;-.8882,-.2269,1.6518;1.4297,-.3151,1.7746;.3951,1.2645,.3825;1.1825,1.4114,-.2339;-.4705,1.6287,-.0262;3.6043,-1.2296,.1412;-3.0089,-.7298,-.5785;-1.086,-1.8062,-1.0015;-1.7686,2.084,-.6652;-2.1629,2.916,-.3867;2.4786,1.4609,-1.1395;2.8675,.5553,-1.081;-2.4392,1.3636,-.4906;2.4156,1.6829,-2.0734;-3.2646,.0193,-.0025;-2.8385,-.1861,.8407;3.1291,-1.1221,-.6902;2.2197,-1.3944,-.4879;-1.9575,-1.9697,-1.3969;-2.0877,-2.9222,-1.3866; 1.0715104 0.5842615 0.5407542 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= 498 RedAO= T EigKep= 3.86D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553378189645 -783.590883057352 -0.037504867707 -783.591077857269 -0.000194799916 -783.591348951892 -0.000271094623 -783.591366242385 -0.000017290493 -783.591367337815 -0.000001095430 -783.591367403693 -0.000000065879 -783.591367414666 -0.000000010972 -783.591367414752 -0.000000000086 -783.591367414803 -0.000000000051 -783.591367415 10 7.810558953621e+02 -3.220871443216e+03 9.755320865067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2449S Wed Oct 12 21:32:07 2022 -24.66421 -24.65382 -24.64614 -19.17926 -19.15497 -19.15066 -19.15048 -19.14327 -19.13077 -6.86884 -1.21196 -1.17098 -1.16546 -1.07935 -1.04786 -1.04028 -1.03313 -1.03117 -1.01420 -0.60688 -0.60129 -0.56777 -0.56233 -0.56058 -0.55819 -0.54376 -0.53092 -0.51548 -0.50483 -0.45647 -0.44712 -0.43604 -0.42992 -0.42087 -0.41435 -0.41137 -0.40173 -0.39546 -0.38736 -0.38168 -0.37649 -0.35472 -0.35092 -0.34341 -0.33619 -0.32834 -0.01879 0.00427 0.01049 0.02884 0.04631 0.06469 0.07459 0.08580 0.09637 0.10103 0.11843 0.12524 0.13379 0.13937 0.14579 0.15276 0.15424 0.15918 0.16523 0.17041 0.17344 0.17987 0.18346 0.19617 0.19853 0.21079 0.22110 0.22416 0.23082 0.23278 0.23432 0.24711 0.25384 0.26129 0.26710 0.27350 0.27703 0.28345 0.28814 0.29664 0.30241 0.30930 0.32135 0.32861 0.33595 0.35177 0.35775 0.36442 0.37356 0.38643 0.40533 0.41577 0.41994 0.43017 0.44833 0.45447 0.46161 0.46751 0.47768 0.48187 0.50056 0.50866 0.51674 0.52287 0.53536 0.54316 0.54672 0.55811 0.57170 0.58564 0.59889 0.61006 0.62349 0.63253 0.64285 0.64951 0.66472 0.66737 0.68733 0.70460 0.71766 0.72671 0.74553 0.75808 0.76493 0.78499 0.79272 0.80480 0.81522 0.81716 0.83097 0.83822 0.85096 0.85464 0.87532 0.88043 0.89773 0.91355 0.92688 0.92952 0.94147 0.94819 0.95204 0.96579 0.97406 0.99388 0.99968 1.00578 1.01846 1.02414 1.02930 1.04908 1.05082 1.06315 1.07030 1.07702 1.09006 1.10160 1.11599 1.11688 1.13171 1.13983 1.14652 1.15424 1.16471 1.17728 1.19253 1.19740 1.20603 1.21848 1.23110 1.23670 1.24392 1.25252 1.25901 1.27749 1.28880 1.30305 1.30708 1.32651 1.32936 1.34642 1.36500 1.36750 1.37793 1.39015 1.39510 1.40931 1.41898 1.42733 1.43345 1.43919 1.45344 1.46513 1.48181 1.49218 1.50091 1.51300 1.51780 1.53021 1.54380 1.55400 1.58118 1.59618 1.61180 1.61958 1.62073 1.63794 1.65490 1.66461 1.69123 1.70074 1.71660 1.71970 1.74743 1.76806 1.77959 1.80736 1.81968 1.82777 1.86691 1.89484 1.92018 1.92889 1.97544 2.01518 2.03010 2.08447 2.09724 2.13665 2.16451 2.18162 2.20133 2.25564 2.26177 2.27890 2.31965 2.33558 2.38361 2.49114 2.57957 2.60444 2.62938 2.66646 2.69270 2.70876 2.72557 2.74045 2.76233 2.77481 2.78262 2.80431 2.82235 2.85262 2.86617 2.91313 2.97341 3.03268 3.07765 3.12212 3.13833 3.14977 3.17282 3.18634 3.22242 3.22748 3.26361 3.30001 3.30574 3.33085 3.34091 3.35079 3.35561 3.36741 3.38260 3.39152 3.40072 3.42337 3.43955 3.44256 3.45953 3.47775 3.49512 3.49978 3.50432 3.52613 3.56649 3.62402 3.63382 3.65089 3.71130 3.72588 3.76511 3.79881 3.80941 3.84777 3.95495 3.98689 4.00575 4.01881 4.03093 4.10114 4.11325 4.13682 4.16397 4.18352 4.18488 4.22622 4.23968 4.27300 4.27504 4.31132 4.32171 4.32821 4.41094 4.59546 4.60332 4.61402 4.61835 4.63155 4.66195 4.67622 4.69071 4.69394 4.70581 4.71621 4.73322 4.73794 4.76765 4.77874 4.79706 4.80250 4.82555 4.83423 4.85520 4.87940 4.93243 4.93938 4.96213 4.97828 4.99233 5.03958 5.04777 5.05965 5.07494 5.07899 5.09311 5.10624 5.12810 5.13183 5.13999 5.15060 5.16347 5.17389 5.20230 5.22866 5.24999 5.25628 5.27306 5.27770 5.28399 5.29278 5.33377 5.33935 5.35581 5.36070 5.39148 5.39396 5.42351 5.43554 5.45201 5.46254 5.47692 5.49207 5.51765 5.54624 5.56834 5.56932 5.58852 5.59633 5.59953 5.61450 5.64424 5.67766 5.71195 5.72081 5.74460 5.74928 5.76948 5.77614 5.78450 5.81838 5.86551 5.93586 6.07957 6.42084 6.45482 6.51413 6.52266 6.52573 6.60402 6.63794 6.64316 6.64575 6.65479 6.68191 6.70570 6.73084 6.75107 6.76190 6.84262 6.86590 6.89028 6.90869 6.91875 6.93541 6.95506 6.98066 6.98455 7.00457 7.00977 7.02889 7.04380 7.05583 7.07594 7.10730 7.11458 7.19828 7.23759 7.31987 7.36500 7.42666 7.44602 7.48484 7.63329 8.01267 8.04760 14.34210 14.35923 14.35990 14.37387 14.37963 14.38723 14.38850 14.40738 14.41526 14.41844 14.42463 14.42869 14.43919 14.44936 14.45672 14.46755 14.47428 14.59771 14.64844 14.65207 14.66039 14.66342 14.67808 14.78582 14.93474 15.01231 15.02806 15.06831 15.07143 15.08286 16.00987 19.32471 19.34078 19.36388 19.36692 19.37983 19.39099 19.40211 19.42646 19.44584 19.47786 19.51809 19.56518 19.59491 19.61370 19.63136 49.99304 49.99761 50.00075 50.01157 50.03892 50.09284 66.98536 67.05088 67.08511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.053779 -0.451099 -0.322500 -0.349476 -1.073691 0.563630 0.626642 0.242303 0.370779 0.379655 -0.742189 0.243756 -0.665729 0.433399 0.477822 0.229443 -0.634346 0.280489 -0.575685 0.314485 -0.643088 0.241620 -0.00000 0.4260 0.4397 -2.0003 2.0919 -61.6755 -47.1146 -65.0127 -0.9172 -3.1703 -1.6632 -3.7413 10.8197 -7.0784 -0.9172 -3.1703 -1.6632 35.4179 -7.9661 -10.1199 -33.4052 -4.0624 9.0908 8.3014 7.5447 -8.0035 -17.1344 -1581.1578 -465.6440 -449.2992 -31.6766 39.4725 -7.8838 21.3930 -49.2391 -25.9778 -295.0410 -318.5757 -170.0270 -29.3358 17.6699 31.9149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5913674 RMSD=2.186e-09 Dipole=0.1561212,-0.7398924,0.3248628 Quadrupole=-2.9192927,0.4308443,2.4884483,-1.7837958,1.711296,6.6377034 PG=C01 [X(B1F3H12O6)] 0 0.3062928766 0.8551696309 -0.5164506199 0 0.2894269047 0.5276250375 0.8904082244 0 -0.8908689489 1.4540481377 -0.8692621226 0 1.4250616557 1.6089313299 -0.778222741 0 0.4129473992 -0.4447927325 -1.289592408 0 1.1911994812 -1.0299820691 -1.0186031965 0 -0.4488858593 -0.9905868082 -1.3809131071 0 3.5326229563 0.8189033696 1.001357853 0 -3.0745654015 -0.0675772566 0.7556362878 0 -1.1976073911 0.2196495936 1.95129062 0 -1.7449063514 -1.777228429 -1.4289575435 0 -2.1055852163 -2.0368381991 -2.2820256215 0 2.468389353 -1.7924016926 -0.4800934249 0 2.8285291647 -1.2161132872 0.2360829846 0 -2.4348247293 -1.2162359571 -0.972334078 0 2.3925566192 -2.6805705457 -0.1184784127 0 -3.2931411762 -0.0370960513 -0.1981025085 0 -2.8558089713 0.7683728754 -0.5061719171 0 3.0433528197 0.0801372345 1.3800048838 0 2.1301425432 0.4018218428 1.4474291159 0 -2.0823295924 -0.0075445238 2.2802747188 0 -2.2434646819 0.5561043176 3.0422473403