Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-BF3/ CONF43 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084116/Gau-9275.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084116/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF43 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF43 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 20 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 27 24 25 27 28 1.3912 1.3909 1.4007 1.4936 1.0246 1.0825 1.515 1.357 0.991 1.689 0.9632 0.9946 0.986 1.6711 0.9893 0.9624 1.6796 1.7308 0.9629 0.9637 0.9632 0.9633 1.8226 1.8678 0.963 0.9771 0.9733 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 14 21 21 21 22 22 25 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 19 22 25 27 25 27 27 24 25 25 27 28 28 110.7363 108.8981 108.0625 110.0192 108.5627 110.5431 116.2035 116.4633 109.1686 106.9972 105.7941 106.5532 102.5859 107.1467 105.2766 106.2418 106.0419 115.9291 102.9626 104.1826 105.1062 105.2207 103.1374 103.7478 121.1903 125.0231 95.6902 104.9104 100.5169 104.4898 101.556 102.9667 103.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 10 20 20 5 5 16 10 12 10 20 20 6 7 8 11 13 14 25 27 6 7 8 11 13 14 25 27 12 10 23 26 16 18 23 26 12 10 23 26 16 18 23 26 3 4 1 3 4 1 1 1 3 4 1 3 4 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.6034 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 179.8645 174.8748 176.4893 171.919 174.3687 173.9704 167.2238 178.8965 180.0723 174.9662 181.5271 175.9796 177.6711 188.167 172.1976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 13 13 17 17 21 21 22 22 27 27 21 21 22 22 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 8 24 8 24 8 24 11 28 11 28 11 28 141.7902 -87.3835 21.6329 152.4592 -99.1303 31.6961 -85.0721 28.229 48.916 162.2172 82.415 -28.3442 -51.4082 -162.1674 -24.0702 83.9164 88.7453 -163.268 76.1348 -30.2299 -36.1382 -142.503 -65.8859 175.3929 44.6913 -74.0299 5.3584 112.6922 131.1771 -121.4891 -102.3806 4.1681 139.0291 -114.4222 2.2935 108.8423 1.4434 105.3789 123.1982 -132.8663 -102.3357 1.5999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 939.5167314397 28 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= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 35 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00244 0.00277 0.00319 0.00426 0.00513 0.00605 0.00772 0.00828 0.01136 0.01330 0.01621 0.01808 0.01903 0.02142 0.02238 0.02691 0.02894 0.03078 0.03354 0.03915 0.04299 0.04625 0.04833 0.05184 0.05476 0.05696 0.05913 0.06112 0.06380 0.06973 0.07109 0.07216 0.07466 0.07789 0.08216 0.08417 0.09012 0.09057 0.09859 0.09920 0.10129 0.10542 0.11154 0.11522 0.11858 0.12604 0.13204 0.14591 0.15606 0.16050 0.16457 0.21922 0.24231 0.25270 0.28499 0.30538 0.35733 0.39756 0.41752 0.46036 0.47046 0.47549 0.48766 0.49621 0.49785 0.51917 0.52654 0.53320 0.54540 0.54791 0.54815 0.55053 0.55087 0.55704 0.58317 0.61060 1.10853 -1.14119015e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.63662 2.66339 2.68943 2.80786 1.93432 1.99055 2.90005 2.73315 1.86936 3.29561 1.83200 1.87004 1.85775 3.30330 1.86678 1.82560 3.28260 3.40400 1.82415 1.82510 1.83471 1.82437 3.50096 3.47880 1.83374 1.84854 1.84771 1.84836 1.92095 1.90445 1.91901 1.91230 1.90452 1.90249 2.02881 2.06225 1.89840 1.83578 1.81771 1.84458 1.82929 1.91732 1.84360 1.75333 1.85694 2.06428 1.61901 1.83331 1.96051 1.85015 1.69951 1.87526 2.17260 2.21115 1.58186 1.77870 1.76911 1.80454 1.66250 1.83678 1.81261 3.20973 3.17933 2.95018 3.02293 2.97104 2.89822 2.89237 2.91750 3.10104 3.15522 3.06593 3.11478 3.08127 3.16063 3.26154 3.11075 1.96984 -2.00730 -0.13860 2.16745 -2.22642 0.07962 -1.47426 0.46718 0.88839 2.82984 1.41490 -0.56780 -0.95892 -2.94162 -0.23853 1.60259 1.63920 -2.80286 1.19180 -0.64428 -0.69561 -2.53169 -1.04629 -3.06811 0.95078 -1.07104 0.14702 1.98420 2.32452 -2.12149 -1.81272 -0.01990 2.48442 -2.00594 0.06163 1.85446 -0.22153 1.61723 1.97618 -2.46824 -1.91918 -0.08042 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00009 0.00002 0.00002 -0.00014 0.00001 0.00000 0.00001 -0.00016 -0.00003 -0.00000 0.00017 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00018 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00000 -0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00005 -0.00007 -0.00012 0.00000 -0.00006 0.00008 0.00000 0.00006 0.00005 0.00029 0.00001 -0.00018 0.00023 0.00005 -0.00022 0.00013 -0.00024 0.00022 0.00001 0.00030 -0.00003 0.00007 -0.00002 -0.00008 -0.00015 -0.00006 -0.00014 -0.00007 -0.00015 -0.00024 -0.00025 -0.00017 -0.00018 0.00043 0.00046 0.00042 0.00045 0.00031 0.00039 0.00034 0.00041 0.00025 0.00025 0.00027 0.00027 0.00027 0.00032 0.00011 0.00016 0.00009 0.00009 0.00007 0.00007 0.00006 -0.00002 0.00006 -0.00002 0.00004 -0.00005 0.00010 0.00015 0.00003 0.00008 0.00013 0.00018 -0.00002 -0.00002 0.00004 0.00008 0.00003 0.00002 -0.00017 -0.00008 -0.00001 0.00005 -0.00000 0.00001 0.00001 -0.00015 0.00001 0.00001 -0.00008 -0.00010 0.00000 0.00000 0.00002 0.00001 0.00009 -0.00014 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00006 -0.00014 0.00001 0.00002 0.00020 -0.00005 -0.00001 0.00014 0.00003 -0.00005 0.00016 -0.00000 0.00011 -0.00000 -0.00010 -0.00007 0.00019 -0.00009 0.00005 -0.00003 0.00008 -0.00002 -0.00005 -0.00008 -0.00001 -0.00011 0.00003 -0.00017 0.00018 -0.00027 0.00022 0.00009 -0.00017 -0.00008 -0.00009 0.00005 -0.00000 -0.00014 0.00004 0.00017 0.00011 0.00007 0.00015 0.00007 0.00015 0.00005 0.00013 -0.00011 -0.00013 -0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00033 -0.00022 -0.00043 -0.00032 0.00021 0.00022 0.00020 0.00022 0.00001 -0.00014 0.00000 -0.00015 0.00010 0.00008 0.00012 0.00010 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00006 0.00000 -0.00011 -0.00022 -0.00034 0.00010 -0.00002 -0.00002 0.00000 0.00005 0.00005 0.00006 -0.00000 -0.00026 -0.00007 0.00001 -0.00010 0.00001 0.00001 0.00001 -0.00031 -0.00002 0.00001 0.00009 -0.00016 0.00000 0.00000 0.00002 0.00000 0.00027 -0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00015 -0.00000 -0.00000 0.00014 -0.00009 -0.00001 0.00009 0.00008 -0.00001 0.00018 0.00002 0.00012 -0.00001 -0.00013 -0.00009 0.00022 -0.00011 0.00009 -0.00010 -0.00003 -0.00001 -0.00012 -0.00000 -0.00001 -0.00004 0.00009 0.00012 0.00019 -0.00044 0.00044 0.00014 -0.00038 0.00006 -0.00033 0.00026 0.00001 0.00017 0.00001 0.00024 0.00009 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00035 -0.00037 -0.00017 -0.00020 0.00046 0.00044 0.00046 0.00044 -0.00001 0.00016 -0.00009 0.00009 0.00045 0.00047 0.00047 0.00050 0.00028 0.00018 0.00011 0.00001 0.00019 0.00017 0.00020 0.00017 0.00010 -0.00001 0.00008 -0.00003 0.00000 -0.00010 0.00010 0.00004 -0.00019 -0.00026 0.00022 0.00016 2.63660 2.66339 2.68948 2.80792 1.93437 1.99054 2.89979 2.73308 1.86938 3.29552 1.83201 1.87006 1.85776 3.30299 1.86676 1.82560 3.28269 3.40385 1.82415 1.82510 1.83473 1.82438 3.50123 3.47867 1.83374 1.84852 1.84772 1.84837 1.92093 1.90447 1.91900 1.91233 1.90456 1.90244 2.02884 2.06220 1.89840 1.83562 1.81770 1.84458 1.82944 1.91723 1.84359 1.75342 1.85702 2.06428 1.61919 1.83333 1.96063 1.85014 1.69938 1.87516 2.17282 2.21104 1.58196 1.77860 1.76908 1.80453 1.66238 1.83678 1.81261 3.20969 3.17942 2.95031 3.02311 2.97060 2.89867 2.89251 2.91712 3.10110 3.15489 3.06619 3.11478 3.08143 3.16064 3.26178 3.11085 1.96983 -2.00731 -0.13859 2.16746 -2.22645 0.07960 -1.47461 0.46681 0.88822 2.82963 1.41536 -0.56736 -0.95846 -2.94118 -0.23854 1.60276 1.63911 -2.80278 1.19225 -0.64381 -0.69514 -2.53119 -1.04601 -3.06793 0.95089 -1.07103 0.14722 1.98437 2.32472 -2.12132 -1.81262 -0.01991 2.48450 -2.00597 0.06164 1.85435 -0.22142 1.61727 1.97599 -2.46850 -1.91896 -0.08026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001655 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.390567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 20 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 27 24 25 27 28 1.3952 1.4094 1.4232 1.4859 1.0236 1.0534 1.5346 1.4463 0.9892 1.744 0.9695 0.9896 0.9831 1.748 0.9879 0.9661 1.7371 1.8013 0.9653 0.9658 0.9709 0.9654 1.8526 1.8409 0.9704 0.9782 0.9778 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 14 21 21 21 22 22 25 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 19 22 25 27 25 27 27 24 25 25 27 28 28 110.0623 109.1168 109.9514 109.5667 109.1212 109.0044 116.2423 118.1579 108.7701 105.1823 104.1469 105.6869 104.8109 109.8542 105.6305 100.4585 106.3948 118.2746 92.7625 105.0409 112.329 106.0055 97.3746 107.4445 124.4807 126.6895 90.6341 101.9122 101.3626 103.3926 95.254 105.2398 103.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 12 10 20 20 5 5 16 10 12 10 20 6 7 8 11 13 14 25 27 6 7 8 11 13 14 25 12 10 23 26 16 18 23 26 12 10 23 26 16 18 23 3 4 1 3 4 1 1 1 3 4 1 3 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.1625 169.0331 173.201 170.2281 166.0561 165.7207 167.1606 177.6764 180.7807 175.6646 178.4635 176.5437 181.0906 186.8726 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 13 13 17 17 21 21 22 22 27 27 21 21 22 22 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 8 24 8 24 8 24 11 28 11 28 11 112.8634 -115.01 -7.9409 124.1856 -127.5646 4.5619 -84.4689 26.7676 50.9011 162.1377 81.0678 -32.5326 -54.9423 -168.5426 -13.6668 91.8217 93.9192 -160.5923 68.285 -36.9147 -39.8555 -145.0551 -59.9477 -175.7898 54.4759 -61.3661 8.4238 113.6863 133.1852 -121.5524 -103.8613 -1.1401 142.347 -114.9318 3.5313 106.2525 -12.6926 92.6607 113.2269 -141.4197 -109.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0288841895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5615,-1.7553,.4897;.0312,-2.9327,1.0073;1.9112,-1.9119,.1926;-.1473,-1.4088,-.6677;.4236,-.6899,1.5274;1.2035,-.03,1.6047;-.509,-.1402,1.5334;1.6009,2.0658,-1.058;-2.8255,-1.8635,.0663;-1.6779,.5491,1.5374;-1.5838,1.2848,.8747;2.308,.9985,1.7369;2.0884,1.644,1.0201;-2.3554,-.0695,1.1762;3.1251,.5752,1.4553;1.495,2.5978,-.2286;1.9602,3.4266,-.3829;-3.4192,-1.288,.5603;-3.6716,-1.8126,1.3283;-1.1771,.8544,-2.5375;-1.3351,-.0195,-2.1644;-1.693,.8792,-3.3507;1.602,1.0648,-2.4184;1.8821,.2032,-2.0918;.6416,.9684,-2.5697;-1.3188,2.4938,-.2481;-1.4092,2.0057,-1.0852;-.3576,2.6485,-.1805; 0.000000 1.391156 0.000000 1.390934 2.289161 0.000000 1.400719 2.271473 2.287064 0.000000 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0.000000 1.409405 2.298320 0.000000 1.423185 2.296248 2.314176 0.000000 1.485858 2.359931 2.359271 2.368641 0.000000 2.144883 3.054282 2.440309 3.151041 1.023596 0.000000 2.189635 3.107921 3.162529 2.483252 1.053351 1.688541 0.000000 4.216275 5.548243 3.602032 4.441698 3.917549 3.364277 3.988630 0.000000 3.083118 3.544246 4.246371 1.984141 3.384456 4.319885 2.915802 5.731076 0.000000 3.478890 4.368643 4.451631 3.286443 2.499186 2.973454 1.446319 4.491748 2.895698 0.000000 3.807656 4.907150 4.532732 3.511854 2.916481 3.175497 1.954682 3.852716 3.320479 0.989584 0.000000 3.519781 4.395908 3.308725 4.527830 2.556358 1.534640 3.024819 3.030892 5.763415 4.012500 3.972521 0.000000 3.817683 4.905825 3.474670 4.591172 2.959701 2.026340 3.225847 2.149384 5.819636 4.003818 3.720883 0.987857 0.000000 3.539620 4.316903 4.644423 3.004395 2.914083 3.606758 1.937345 5.048841 2.086368 0.983079 1.572194 4.813316 4.807199 0.000000 3.698259 4.439756 3.184665 4.843180 3.047801 2.072544 3.727414 3.301389 6.300618 4.855324 4.832166 0.966063 1.556726 5.589311 0.000000 4.596482 5.900737 4.167043 4.911327 3.971412 3.304499 3.928345 0.989223 6.008611 4.285462 3.623574 2.714651 1.737079 4.986520 3.165574 0.000000 5.508649 6.794394 4.961710 5.840595 4.896686 4.163556 4.872879 1.565058 6.950200 5.172266 4.466756 3.328694 2.353260 5.891907 3.652365 0.965297 0.000000 3.903792 4.389437 5.081205 2.876092 3.925734 4.819983 3.238161 6.141569 0.969455 2.765482 3.191142 6.203611 6.217959 1.801322 6.842747 6.311095 7.231144 0.000000 4.337207 4.545491 5.625273 3.455579 4.340019 5.290929 3.708589 6.973717 1.535764 3.275677 3.881573 6.724810 6.851915 2.345091 7.353879 7.105169 8.038250 0.965801 0.000000 3.819748 5.048758 3.926886 2.850725 4.145956 4.467360 3.804871 3.477756 3.400134 3.821396 3.286442 5.285765 4.788997 3.631606 5.732278 4.046282 4.775833 3.739348 4.685969 0.000000 3.010895 4.158440 3.330720 1.907585 3.492211 3.981519 3.219403 3.764117 2.578135 3.424148 3.131593 5.024540 4.700921 3.136384 5.451614 4.314493 5.149403 3.087747 3.985523 0.970889 0.000000 4.528887 5.647021 4.655978 3.386327 4.991450 5.386670 4.628693 4.332338 3.660874 4.536379 4.031963 6.245583 5.747826 4.188899 6.670147 4.931659 5.599891 3.934543 4.859895 0.965416 1.546462 0.000000 3.745746 5.012221 2.880290 3.739917 4.090220 3.836945 4.325017 1.743963 5.299898 5.009527 4.494151 3.990650 3.385041 5.284618 4.033866 2.720092 3.233277 5.892222 6.739372 2.806432 3.020425 3.499794 0.000000 2.927622 4.125340 1.927036 3.148799 3.427681 3.219520 3.850839 2.163713 4.911271 4.769522 4.435847 3.549555 3.165235 5.034905 3.504743 3.028770 3.675058 5.604447 6.373696 3.053961 2.951392 3.797087 0.970373 0.000000 3.685528 4.992956 3.134215 3.322798 4.062522 4.013982 4.102222 2.161133 4.652155 4.584430 4.025564 4.428836 3.828675 4.723650 4.637237 3.033143 3.642617 5.184285 6.075118 1.852627 2.199226 2.527719 0.978204 1.529127 0.000000 4.694306 5.998092 4.975466 4.296966 4.042603 4.014932 3.331768 3.025893 4.439649 2.732946 1.748032 4.370792 3.733507 3.135159 5.145597 2.822596 3.471472 4.366792 5.216515 2.802397 3.175746 3.511090 3.833665 4.156271 3.323532 0.000000 4.336097 5.657813 4.569370 3.726801 3.996376 4.101798 3.373047 2.973166 3.958055 2.956033 2.079583 4.645822 4.027003 3.115243 5.317456 3.092198 3.792267 3.991213 4.914287 1.840900 2.324466 2.538634 3.316754 3.665808 2.626144 0.977768 0.000000 4.585447 5.929113 4.641798 4.445378 3.882026 3.618334 3.368643 2.194395 4.960325 3.119743 2.216116 3.682169 2.926416 3.700163 4.409851 1.859835 2.507654 5.029972 5.864811 3.119228 3.481585 3.938462 3.333499 3.682917 3.057396 0.978109 1.539727 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0906,-1.4332,.2511;2.1286,-2.3552,.1125;.047,-1.9913,1.0164;1.5864,-.2674,.8996;.5653,-1.0562,-1.0867;-.3894,-1.3579,-1.2995;.6845,-.0591,-1.4047;-2.8191,.1267,.4925;2.8174,1.1204,.1958;.8085,1.3005,-1.882;.0367,1.7829,-1.4937;-1.8269,-1.7195,-1.697;-2.3887,-1.0298,-1.2674;1.6011,1.6477,-1.4153;-2.0808,-2.5556,-1.285;-3.1037,.3171,-.4355;-4.0665,.3843,-.4168;2.9975,1.9263,-.3121;3.8454,1.7652,-.7456;-.0947,1.8561,1.7893;.619,1.2484,1.5365;.2705,2.4229,2.4803;-1.9902,-.2036,1.991;-1.3813,-.913,1.7309;-1.4079,.5788,2.0656;-1.3191,2.4935,-.6496;-.926,2.4054,.2413;-2.0187,1.8101,-.6655; 0.5887961 0.5105638 0.4126173 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.51D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.70183519e+00 1.60244219e+00 1.28681524e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001359620 0.006330704 0.005101304 -0.004171195 -0.009628945 0.003842590 0.009282486 -0.000330795 -0.001754588 -0.005194123 0.004365673 -0.007366060 0.001029582 0.000595187 0.000709340 -0.002542001 -0.002999624 -0.001044942 0.003277729 -0.002085142 -0.000588675 -0.000144641 0.000111199 -0.000265843 0.002691705 -0.001903655 -0.002842924 -0.003017728 0.002191589 0.001862879 -0.000427708 0.000048041 0.000315774 0.000039930 0.001646757 0.002492939 -0.000418740 0.001225294 -0.000847618 -0.000500818 0.000167337 -0.000178428 0.003677529 -0.001599823 -0.000521638 -0.001648190 0.000593266 0.000874978 0.001208728 0.002406610 -0.000213246 -0.001342675 0.002125576 -0.000225131 -0.001633569 -0.001567782 0.002389481 0.001359562 0.002420202 0.000788249 0.000051601 -0.004662821 0.002627401 -0.001428755 0.000820888 -0.002543918 0.001487301 0.001495400 -0.001332864 0.001429374 -0.003034700 0.000791138 -0.002885098 -0.000115507 -0.000421421 -0.001866732 0.002040136 0.001161233 -0.000241691 -0.001451505 -0.003117325 0.003287755 0.000796440 0.000307315 0.009628945 0.002705006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558366683872 -936.558368331084 -0.000001647212 -936.558368336972 -0.000000005888 -936.558368347225 -0.000000010253 -936.558368347552 -0.000000000327 -936.558368347575 -0.000000000023 -936.558368348 6 9.335176026144e+02 -4.132094257272e+03 1.305735650327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT26487S Fri May 5 10:46:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.078804 -0.439737 -0.485996 -0.453185 -0.991916 0.566164 0.595904 0.437983 0.314381 -0.862156 0.446811 -0.748192 0.449058 0.439393 0.321039 -0.773137 0.345666 -0.609557 0.314703 -0.659144 0.324612 0.359716 -0.669992 0.301211 0.385341 -0.709003 0.363050 0.358181 -0.00000 -24.66228 -24.65685 -24.64805 -19.16018 -19.14029 -19.13639 -19.13558 -19.13243 -19.12799 -19.12415 -19.11695 -6.87521 -1.21325 -1.17218 -1.16467 -1.06172 -1.03257 -1.02915 -1.02564 -1.01816 -1.01338 -1.00628 -0.99822 -0.59988 -0.58028 -0.55730 -0.54798 -0.54737 -0.53927 -0.53749 -0.53350 -0.52579 -0.52431 -0.51331 -0.50475 -0.44555 -0.43998 -0.43138 -0.42748 -0.42063 -0.41555 -0.40979 -0.40490 -0.39984 -0.39887 -0.39027 -0.38040 -0.37682 -0.36697 -0.33880 -0.33561 -0.33482 -0.33057 -0.32834 -0.32467 -0.31801 -0.00541 0.01791 0.02494 0.03225 0.06032 0.06609 0.07880 0.08404 0.08907 0.11211 0.11817 0.12650 0.12810 0.13370 0.13620 0.14362 0.15018 0.15210 0.16366 0.17468 0.17553 0.18256 0.18701 0.18913 0.19222 0.20489 0.20812 0.21542 0.21850 0.22404 0.22561 0.23297 0.24062 0.24422 0.25026 0.25439 0.26254 0.26603 0.27109 0.27510 0.28088 0.28242 0.28768 0.29119 0.29456 0.29853 0.30470 0.31040 0.31192 0.31599 0.33539 0.34054 0.34946 0.35654 0.36975 0.38798 0.38974 0.40289 0.41803 0.42329 0.45420 0.45968 0.46730 0.48062 0.49235 0.49741 0.51301 0.52246 0.52674 0.53412 0.54475 0.55348 0.55753 0.56350 0.56695 0.57979 0.58852 0.59784 0.60399 0.61176 0.64365 0.65208 0.66163 0.66496 0.67299 0.68554 0.73612 0.78995 0.92923 0.93181 0.95174 0.96078 0.97908 0.98773 0.99663 1.00090 1.01802 1.01970 1.02746 1.04469 1.05413 1.06274 1.06645 1.07190 1.08160 1.08343 1.09223 1.10140 1.10816 1.12435 1.13136 1.14910 1.15226 1.18156 1.23841 1.24288 1.26329 1.27145 1.29123 1.29810 1.30158 1.31558 1.32077 1.32511 1.33408 1.35234 1.36068 1.36456 1.37277 1.38472 1.38851 1.39773 1.40184 1.41441 1.42184 1.42778 1.44652 1.45744 1.46066 1.47928 1.48699 1.50196 1.50611 1.52150 1.53864 1.54527 1.59085 1.59776 1.60043 1.60500 1.63030 1.64381 1.64527 1.67130 1.69820 1.70664 1.73581 1.73918 1.75388 1.76403 1.77530 1.82847 1.83206 1.85110 1.88766 1.98969 2.01377 2.02340 2.03623 2.04111 2.06925 2.11742 2.13107 2.15247 2.20134 2.21806 2.25002 2.25608 2.28558 2.29598 2.31446 2.33046 2.35831 2.38212 2.40055 2.40904 2.43618 2.46791 2.54242 2.58335 2.59180 2.63032 2.66725 2.68980 2.69442 2.71043 2.74048 2.75183 2.78228 2.79900 2.83196 2.83619 2.86721 2.91399 3.07617 3.08463 3.08676 3.08800 3.10963 3.11969 3.12464 3.14105 3.14706 3.16360 3.17303 3.18318 3.18770 3.20439 3.23064 3.27635 3.29835 3.30402 3.31737 3.32410 3.33330 3.35858 3.37361 3.48560 3.60273 3.67928 3.68720 3.70077 3.71723 3.72522 3.75061 3.77477 3.79745 3.80165 3.81268 3.82453 3.83275 3.84422 3.87525 3.88819 3.89852 3.91318 3.91961 3.93449 3.94198 3.94712 3.94941 3.96176 3.97025 4.08965 4.22518 4.23766 4.36551 4.64704 4.64917 4.99047 4.99852 5.01173 5.02990 5.03815 5.05428 5.06892 5.09389 5.35400 5.38690 5.39838 5.41555 5.44387 5.44876 5.50622 5.58153 5.61944 5.64633 5.65683 5.66739 5.68015 5.71501 5.73161 5.81449 6.33076 6.33374 6.34821 6.40761 6.43340 6.44714 6.50052 6.62391 6.65574 14.54898 49.86321 49.87585 49.90963 49.91383 49.92882 49.94750 49.95098 49.97821 66.82419 66.84401 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.156692 -0.385320 -0.482180 -0.502473 -1.005303 0.569595 0.598479 0.402680 0.316599 -0.802089 0.412258 -0.727050 0.426964 0.404860 0.323404 -0.753167 0.350918 -0.640935 0.323508 -0.666825 0.312027 0.356155 -0.664093 0.304769 0.362386 -0.721198 0.363906 0.365435 -0.00000 -9.27418917e-01 7.42170325e-01 8.51303663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3573 1.8864 2.1638 3.7145 -55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010 20.2780 -11.9302 -8.3479 15.7792 1.7649 12.8010 -24.0484 -30.6404 38.4936 -22.4145 16.7312 -28.7712 26.8718 21.0464 22.6784 -6.9443 -948.7677 -1328.4952 -825.3896 97.6948 -12.1389 119.7942 107.3221 44.9403 63.6695 -499.7990 -421.3286 -306.4854 -14.4158 -8.7376 -2.4068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5583683 5.512E-9 1.71E-5 9.2122711,-6.696503,-2.5157681,17.3832645,5.1541733,-2.3252471 C01 [X(B1F3H16O8)] 0.0641446 0.8839862 -1.1619356 0.000061897 -0.000020515 -0.000018209 0.000009392 0.000013174 -0.000005714 0.000001604 0.000003849 0.000014932 -0.000018083 -0.000004904 -0.000025343 -0.000006910 0.000030757 0.000027048 0.000022618 0.000009774 0.000023796 -0.000006096 -0.000003625 -0.000027861 -0.000017644 0.000023385 0.000027296 0.000002095 -0.000013366 -0.000019878 -0.000018267 -0.000005235 0.000006281 0.000009903 -0.000010694 -0.000009391 -0.000045566 0.000000687 -0.000007216 0.000007626 0.000027232 0.000008600 0.000000167 -0.000016826 -0.000012680 -0.000003046 0.000011410 0.000005603 -0.000007404 -0.000009738 -0.000008709 -0.000013611 0.000018255 0.000017888 0.000013759 -0.000007398 0.000011400 0.000004516 -0.000028008 -0.000021855 0.000020422 0.000018621 -0.000038550 0.000013419 -0.000016647 0.000023939 -0.000011739 -0.000000911 0.000006544 0.000003981 0.000006040 0.000003879 -0.000006186 0.000018984 0.000002243 0.000016655 -0.000013914 0.000009676 -0.000010952 -0.000011491 0.000008915 -0.000012747 -0.000016523 -0.000009621 -0.000009804 -0.000002372 0.000006987 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5912,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-BF3/ CONF43 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5913,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; Optimization 8h2O-BF3/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 20 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 27 24 25 27 28 1.3952 1.4094 1.4232 1.4859 1.0236 1.0534 1.5346 1.4463 0.9892 1.744 0.9695 0.9896 0.9831 1.748 0.9879 0.9661 1.7371 1.8013 0.9653 0.9658 0.9709 0.9654 1.8526 1.8409 0.9704 0.9782 0.9778 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 14 21 21 21 22 22 25 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 19 22 25 27 25 27 27 24 25 25 27 28 28 110.0623 109.1168 109.9514 109.5667 109.1212 109.0044 116.2423 118.1579 108.7701 105.1823 104.1469 105.6869 104.8109 109.8542 105.6305 100.4585 106.3948 118.2746 92.7625 105.0409 112.329 106.0055 97.3746 107.4445 124.4807 126.6895 90.6341 101.9122 101.3626 103.3926 95.254 105.2398 103.855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 10 20 20 5 5 16 10 12 10 20 20 6 7 8 11 13 14 25 27 6 7 8 11 13 14 25 27 12 10 23 26 16 18 23 26 12 10 23 26 16 18 23 26 3 4 1 3 4 1 1 1 3 4 1 3 4 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 183.9043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1625 169.0331 173.201 170.2281 166.0561 165.7207 167.1606 177.6764 180.7807 175.6646 178.4635 176.5437 181.0906 186.8726 178.2331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 13 13 17 17 21 21 22 22 27 27 21 21 22 22 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 8 24 8 24 8 24 11 28 11 28 11 28 112.8634 -115.01 -7.9409 124.1856 -127.5646 4.5619 -84.4689 26.7676 50.9011 162.1377 81.0678 -32.5326 -54.9423 -168.5426 -13.6668 91.8217 93.9192 -160.5923 68.285 -36.9147 -39.8555 -145.0551 -59.9477 -175.7898 54.4759 -61.3661 8.4238 113.6863 133.1852 -121.5524 -103.8613 -1.1401 142.347 -114.9318 3.5313 106.2525 -12.6926 92.6607 113.2269 -141.4197 -109.9611 -4.6078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00131 0.00141 0.00188 0.00208 0.00319 0.00347 0.00410 0.00533 0.00562 0.00619 0.00689 0.00744 0.00834 0.00904 0.00948 0.01039 0.01049 0.01144 0.01229 0.01301 0.01319 0.01417 0.01473 0.01690 0.01759 0.01975 0.02029 0.02191 0.02284 0.02297 0.02404 0.02427 0.02872 0.02946 0.03168 0.03195 0.03582 0.04034 0.04941 0.05412 0.05964 0.06163 0.06638 0.06924 0.07323 0.07446 0.07767 0.08343 0.10238 0.10420 0.12560 0.14736 0.18238 0.19519 0.23298 0.27247 0.28271 0.32749 0.33448 0.36758 0.39271 0.42029 0.43078 0.44305 0.44502 0.46204 0.47627 0.47997 0.49785 0.49993 0.50170 0.50663 0.52339 0.52489 0.52720 0.52723 0.94438 Angle between quadratic step and forces= 74.30 degrees. 1 2 3 0.00290755 0.00001549 0.00000000 0.00001439 0.00000639 0.00000639 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.63662 2.66339 2.68943 2.80786 1.93432 1.99055 2.90005 2.73315 1.86936 3.29561 1.83200 1.87004 1.85775 3.30330 1.86678 1.82560 3.28260 3.40400 1.82415 1.82510 1.83471 1.82437 3.50096 3.47880 1.83374 1.84854 1.84771 1.84836 1.92095 1.90445 1.91901 1.91230 1.90452 1.90249 2.02881 2.06225 1.89840 1.83578 1.81771 1.84458 1.82929 1.91732 1.84360 1.75333 1.85694 2.06428 1.61901 1.83331 1.96051 1.85015 1.69951 1.87526 2.17260 2.21115 1.58186 1.77870 1.76911 1.80454 1.66250 1.83678 1.81261 3.20973 3.17933 2.95018 3.02293 2.97104 2.89822 2.89237 2.91750 3.10104 3.15522 3.06593 3.11478 3.08127 3.16063 3.26154 3.11075 1.96984 -2.00730 -0.13860 2.16745 -2.22642 0.07962 -1.47426 0.46718 0.88839 2.82984 1.41490 -0.56780 -0.95892 -2.94162 -0.23853 1.60259 1.63920 -2.80286 1.19180 -0.64428 -0.69561 -2.53169 -1.04629 -3.06811 0.95078 -1.07104 0.14702 1.98420 2.32452 -2.12149 -1.81272 -0.01990 2.48442 -2.00594 0.06163 1.85446 -0.22153 1.61723 1.97618 -2.46824 -1.91918 -0.08042 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00021 0.00005 0.00027 -0.00009 -0.00128 0.00019 -0.00012 0.00101 -0.00004 0.00008 0.00002 -0.00105 0.00006 0.00001 -0.00094 -0.00076 0.00000 -0.00000 0.00007 -0.00000 0.00158 -0.00159 -0.00000 -0.00019 0.00017 -0.00003 0.00008 -0.00011 0.00001 0.00001 -0.00001 0.00002 0.00016 -0.00027 0.00004 -0.00131 0.00001 -0.00012 0.00102 -0.00022 0.00003 0.00097 0.00013 0.00020 0.00118 0.00002 0.00319 -0.00006 -0.00091 -0.00319 0.00928 -0.00637 0.00159 -0.00027 0.00040 0.00004 0.00032 0.00122 -0.00007 -0.00019 0.00022 -0.00009 -0.00004 -0.00043 0.00096 -0.00158 0.00149 0.00002 0.00025 0.00060 -0.00055 -0.00047 0.00139 0.00208 -0.00046 0.00181 0.00174 0.00171 0.00165 0.00169 0.00163 -0.00062 -0.00125 -0.00066 -0.00130 -0.00224 -0.00271 -0.00198 -0.00245 -0.00012 0.00085 -0.00150 -0.00053 0.00039 0.00024 0.00096 0.00082 0.00115 0.00006 0.00135 0.00026 0.00076 0.00085 0.00143 0.00151 0.00083 0.00033 -0.00227 -0.00276 -0.00232 -0.00282 -0.00118 0.00030 -0.01117 -0.00968 -0.00061 0.00087 -0.00005 -0.00007 0.00021 0.00005 0.00027 -0.00009 -0.00128 0.00019 -0.00012 0.00101 -0.00004 0.00007 0.00002 -0.00105 0.00006 0.00001 -0.00094 -0.00076 0.00000 -0.00000 0.00007 -0.00000 0.00158 -0.00159 -0.00000 -0.00019 0.00017 -0.00003 0.00008 -0.00011 0.00001 0.00001 -0.00001 0.00002 0.00016 -0.00027 0.00004 -0.00132 0.00001 -0.00012 0.00103 -0.00023 0.00002 0.00097 0.00013 0.00020 0.00117 0.00001 0.00318 -0.00009 -0.00091 -0.00321 0.00930 -0.00640 0.00160 -0.00027 0.00040 0.00004 0.00033 0.00122 -0.00007 -0.00019 0.00022 -0.00009 -0.00004 -0.00043 0.00096 -0.00158 0.00149 0.00002 0.00026 0.00060 -0.00054 -0.00047 0.00139 0.00208 -0.00045 0.00181 0.00174 0.00171 0.00165 0.00169 0.00163 -0.00062 -0.00125 -0.00067 -0.00130 -0.00224 -0.00271 -0.00198 -0.00245 -0.00012 0.00085 -0.00150 -0.00053 0.00039 0.00025 0.00096 0.00082 0.00115 0.00006 0.00135 0.00026 0.00076 0.00085 0.00143 0.00151 0.00084 0.00034 -0.00226 -0.00276 -0.00233 -0.00283 -0.00119 0.00029 -0.01114 -0.00966 -0.00062 0.00086 2.63657 2.66331 2.68964 2.80792 1.93459 1.99046 2.89877 2.73334 1.86924 3.29662 1.83197 1.87012 1.85777 3.30225 1.86684 1.82560 3.28167 3.40325 1.82415 1.82510 1.83479 1.82437 3.50253 3.47721 1.83374 1.84835 1.84788 1.84833 1.92102 1.90434 1.91903 1.91231 1.90451 1.90250 2.02897 2.06198 1.89843 1.83446 1.81771 1.84446 1.83032 1.91709 1.84362 1.75430 1.85707 2.06448 1.62019 1.83332 1.96370 1.85005 1.69860 1.87205 2.18190 2.20475 1.58346 1.77844 1.76951 1.80458 1.66282 1.83800 1.81254 3.20955 3.17956 2.95009 3.02289 2.97061 2.89918 2.89080 2.91899 3.10105 3.15548 3.06652 3.11424 3.08080 3.16202 3.26363 3.11031 1.97164 -2.00556 -0.13689 2.16910 -2.22473 0.08125 -1.47488 0.46593 0.88773 2.82854 1.41266 -0.57051 -0.96090 -2.94407 -0.23865 1.60345 1.63770 -2.80339 1.19219 -0.64404 -0.69465 -2.53087 -1.04514 -3.06805 0.95214 -1.07078 0.14779 1.98505 2.32595 -2.11998 -1.81189 -0.01956 2.48216 -2.00869 0.05930 1.85163 -0.22272 1.61752 1.96504 -2.47790 -1.91980 -0.07956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.015223 0.002913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.319110e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.3023185617 28 28 28 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) -0.0307664346 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.395241 0.000000 1.409405 2.298320 0.000000 1.423185 2.296248 2.314176 0.000000 1.485858 2.359931 2.359271 2.368641 0.000000 2.144883 3.054282 2.440309 3.151041 1.023596 0.000000 2.189635 3.107921 3.162529 2.483252 1.053351 1.688541 0.000000 4.216275 5.548243 3.602032 4.441698 3.917549 3.364277 3.988630 0.000000 3.083118 3.544246 4.246371 1.984141 3.384456 4.319885 2.915802 5.731076 0.000000 3.478890 4.368643 4.451631 3.286443 2.499186 2.973454 1.446319 4.491748 2.895698 0.000000 3.807656 4.907150 4.532732 3.511854 2.916481 3.175497 1.954682 3.852716 3.320479 0.989584 0.000000 3.519781 4.395908 3.308725 4.527830 2.556358 1.534640 3.024819 3.030892 5.763415 4.012500 3.972521 0.000000 3.817683 4.905825 3.474670 4.591172 2.959701 2.026340 3.225847 2.149384 5.819636 4.003818 3.720883 0.987857 0.000000 3.539620 4.316903 4.644423 3.004395 2.914083 3.606758 1.937345 5.048841 2.086368 0.983079 1.572194 4.813316 4.807199 0.000000 3.698259 4.439756 3.184665 4.843180 3.047801 2.072544 3.727414 3.301389 6.300618 4.855324 4.832166 0.966063 1.556726 5.589311 0.000000 4.596482 5.900737 4.167043 4.911327 3.971412 3.304499 3.928345 0.989223 6.008611 4.285462 3.623574 2.714651 1.737079 4.986520 3.165574 0.000000 5.508649 6.794394 4.961710 5.840595 4.896686 4.163556 4.872879 1.565058 6.950200 5.172266 4.466756 3.328694 2.353260 5.891907 3.652365 0.965297 0.000000 3.903792 4.389437 5.081205 2.876092 3.925734 4.819983 3.238161 6.141569 0.969455 2.765482 3.191142 6.203611 6.217959 1.801322 6.842747 6.311095 7.231144 0.000000 4.337207 4.545491 5.625273 3.455579 4.340019 5.290929 3.708589 6.973717 1.535764 3.275677 3.881573 6.724810 6.851915 2.345091 7.353879 7.105169 8.038250 0.965801 0.000000 3.819748 5.048758 3.926886 2.850725 4.145956 4.467360 3.804871 3.477756 3.400134 3.821396 3.286442 5.285765 4.788997 3.631606 5.732278 4.046282 4.775833 3.739348 4.685969 0.000000 3.010895 4.158440 3.330720 1.907585 3.492211 3.981519 3.219403 3.764117 2.578135 3.424148 3.131593 5.024540 4.700921 3.136384 5.451614 4.314493 5.149403 3.087747 3.985523 0.970889 0.000000 4.528887 5.647021 4.655978 3.386327 4.991450 5.386670 4.628693 4.332338 3.660874 4.536379 4.031963 6.245583 5.747826 4.188899 6.670147 4.931659 5.599891 3.934543 4.859895 0.965416 1.546462 0.000000 3.745746 5.012221 2.880290 3.739917 4.090220 3.836945 4.325017 1.743963 5.299898 5.009527 4.494151 3.990650 3.385041 5.284618 4.033866 2.720092 3.233277 5.892222 6.739372 2.806432 3.020425 3.499794 0.000000 2.927622 4.125340 1.927036 3.148799 3.427681 3.219520 3.850839 2.163713 4.911271 4.769522 4.435847 3.549555 3.165235 5.034905 3.504743 3.028770 3.675058 5.604447 6.373696 3.053961 2.951392 3.797087 0.970373 0.000000 3.685528 4.992956 3.134215 3.322798 4.062522 4.013982 4.102222 2.161133 4.652155 4.584430 4.025564 4.428836 3.828675 4.723650 4.637237 3.033143 3.642617 5.184285 6.075118 1.852627 2.199226 2.527719 0.978204 1.529127 0.000000 4.694306 5.998092 4.975466 4.296966 4.042603 4.014932 3.331768 3.025893 4.439649 2.732946 1.748032 4.370792 3.733507 3.135159 5.145597 2.822596 3.471472 4.366792 5.216515 2.802397 3.175746 3.511090 3.833665 4.156271 3.323532 0.000000 4.336097 5.657813 4.569370 3.726801 3.996376 4.101798 3.373047 2.973166 3.958055 2.956033 2.079583 4.645822 4.027003 3.115243 5.317456 3.092198 3.792267 3.991213 4.914287 1.840900 2.324466 2.538634 3.316754 3.665808 2.626144 0.977768 0.000000 4.585447 5.929113 4.641798 4.445378 3.882026 3.618334 3.368643 2.194395 4.960325 3.119743 2.216116 3.682169 2.926416 3.700163 4.409851 1.859835 2.507654 5.029972 5.864811 3.119228 3.481585 3.938462 3.333499 3.682917 3.057396 0.978109 1.539727 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0906,-1.4332,.2511;2.1286,-2.3552,.1125;.047,-1.9913,1.0164;1.5864,-.2674,.8996;.5653,-1.0562,-1.0867;-.3894,-1.3579,-1.2995;.6845,-.0591,-1.4047;-2.8191,.1267,.4925;2.8174,1.1204,.1958;.8085,1.3005,-1.882;.0367,1.7829,-1.4937;-1.8269,-1.7195,-1.697;-2.3887,-1.0298,-1.2674;1.6011,1.6477,-1.4153;-2.0808,-2.5556,-1.285;-3.1037,.3171,-.4355;-4.0665,.3843,-.4168;2.9975,1.9263,-.3121;3.8454,1.7652,-.7456;-.0947,1.8561,1.7893;.619,1.2484,1.5365;.2705,2.4229,2.4803;-1.9902,-.2036,1.991;-1.3813,-.913,1.7309;-1.4079,.5788,2.0656;-1.3191,2.4935,-.6496;-.926,2.4054,.2413;-2.0187,1.8101,-.6655; 0.5887961 0.5105638 0.4126173 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= 360 RedAO= T EigKep= 1.51D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558368347576 -936.558368348 1 9.335175928534e+02 -4.132094230207e+03 1.305735633023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 8.91D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.66D+00 1.26D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.33D-02 1.76D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.18D-04 7.99D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.25D-07 3.19D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.31D-10 1.26D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.31D-13 3.98D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.05D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.814 1.761 106.229 1.615 0.234 99.352 102.654 1.407 100.207 0.980 0.453 92.863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7907.200S Fri May 5 11:02:58 2023 -24.66228 -24.65685 -24.64805 -19.16018 -19.14029 -19.13639 -19.13558 -19.13243 -19.12799 -19.12415 -19.11695 -6.87521 -1.21325 -1.17218 -1.16467 -1.06172 -1.03257 -1.02915 -1.02564 -1.01816 -1.01338 -1.00628 -0.99822 -0.59988 -0.58028 -0.55730 -0.54798 -0.54737 -0.53927 -0.53749 -0.53350 -0.52579 -0.52431 -0.51331 -0.50475 -0.44555 -0.43998 -0.43138 -0.42748 -0.42063 -0.41555 -0.40979 -0.40490 -0.39984 -0.39887 -0.39027 -0.38040 -0.37682 -0.36697 -0.33880 -0.33561 -0.33482 -0.33057 -0.32834 -0.32467 -0.31801 -0.00541 0.01791 0.02494 0.03225 0.06032 0.06609 0.07880 0.08404 0.08907 0.11211 0.11817 0.12650 0.12810 0.13370 0.13620 0.14362 0.15018 0.15210 0.16366 0.17468 0.17553 0.18256 0.18701 0.18913 0.19222 0.20489 0.20812 0.21542 0.21850 0.22404 0.22561 0.23297 0.24062 0.24422 0.25026 0.25439 0.26254 0.26603 0.27109 0.27510 0.28088 0.28242 0.28768 0.29119 0.29456 0.29853 0.30470 0.31040 0.31192 0.31599 0.33539 0.34054 0.34946 0.35654 0.36975 0.38798 0.38974 0.40289 0.41803 0.42329 0.45420 0.45968 0.46730 0.48062 0.49235 0.49741 0.51301 0.52246 0.52674 0.53412 0.54475 0.55348 0.55753 0.56350 0.56695 0.57979 0.58852 0.59784 0.60399 0.61176 0.64365 0.65208 0.66163 0.66496 0.67299 0.68554 0.73612 0.78995 0.92923 0.93181 0.95174 0.96078 0.97908 0.98773 0.99663 1.00090 1.01802 1.01970 1.02746 1.04469 1.05413 1.06274 1.06645 1.07190 1.08160 1.08343 1.09223 1.10140 1.10816 1.12435 1.13136 1.14910 1.15226 1.18156 1.23841 1.24288 1.26329 1.27145 1.29123 1.29810 1.30158 1.31558 1.32077 1.32511 1.33408 1.35234 1.36068 1.36456 1.37277 1.38472 1.38851 1.39773 1.40184 1.41441 1.42184 1.42778 1.44652 1.45744 1.46066 1.47928 1.48699 1.50196 1.50611 1.52150 1.53864 1.54527 1.59085 1.59776 1.60043 1.60500 1.63030 1.64381 1.64527 1.67130 1.69820 1.70664 1.73581 1.73918 1.75388 1.76403 1.77530 1.82847 1.83206 1.85110 1.88766 1.98969 2.01377 2.02340 2.03623 2.04111 2.06925 2.11742 2.13107 2.15247 2.20134 2.21806 2.25002 2.25608 2.28558 2.29598 2.31446 2.33046 2.35831 2.38212 2.40055 2.40904 2.43618 2.46791 2.54242 2.58335 2.59180 2.63032 2.66725 2.68980 2.69442 2.71043 2.74048 2.75183 2.78228 2.79900 2.83196 2.83619 2.86721 2.91399 3.07617 3.08463 3.08676 3.08800 3.10963 3.11969 3.12464 3.14105 3.14706 3.16360 3.17303 3.18318 3.18770 3.20439 3.23064 3.27635 3.29835 3.30402 3.31737 3.32410 3.33330 3.35858 3.37361 3.48560 3.60273 3.67928 3.68720 3.70077 3.71723 3.72522 3.75061 3.77477 3.79745 3.80165 3.81268 3.82453 3.83275 3.84422 3.87525 3.88819 3.89852 3.91318 3.91961 3.93449 3.94198 3.94712 3.94941 3.96176 3.97025 4.08965 4.22518 4.23766 4.36551 4.64704 4.64917 4.99047 4.99852 5.01173 5.02990 5.03815 5.05428 5.06892 5.09389 5.35400 5.38690 5.39838 5.41555 5.44387 5.44876 5.50622 5.58153 5.61944 5.64633 5.65683 5.66739 5.68015 5.71501 5.73161 5.81449 6.33076 6.33374 6.34821 6.40761 6.43340 6.44714 6.50052 6.62391 6.65574 14.54898 49.86321 49.87585 49.90963 49.91383 49.92882 49.94750 49.95098 49.97821 66.82419 66.84401 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.156692 -0.385320 -0.482180 -0.502473 -1.005303 0.569595 0.598479 0.402680 0.316599 -0.802089 0.412258 -0.727050 0.426964 0.404860 0.323404 -0.753167 0.350918 -0.640935 0.323508 -0.666825 0.312027 0.356155 -0.664094 0.304769 0.362386 -0.721198 0.363906 0.365435 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.156692 -0.385320 -0.482180 -0.502473 0.162770 0.015028 0.023318 0.000431 -0.000828 0.001357 0.003062 0.008143 -0.00000 -9.27418590e-01 7.42170151e-01 8.51303430e-01 1.08813843e+02 1.76109577e+00 1.06229134e+02 1.61497758e+00 2.34486627e-01 9.93520043e+01 -5.5650 -0.0009 -0.0002 0.0005 7.5181 10.4058 31.8751 44.8196 45.8105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2737 44.5409 45.5335 55.7105 59.8968 74.0305 85.7569 96.4641 112.8761 120.2104 129.7983 142.5005 168.7829 173.7075 187.0926 207.0821 209.7890 217.4752 226.2742 236.8577 243.7129 256.7336 260.3067 282.8411 324.6670 343.8718 354.8071 361.7544 385.2686 403.7377 421.3189 428.6898 460.1330 487.5724 497.6853 509.1441 515.4499 535.8176 550.1960 584.9376 636.9204 672.4238 721.3644 740.7391 759.2164 825.3724 847.7995 892.1617 945.2676 970.7165 1020.6399 1059.4873 1164.6733 1288.1875 1590.7300 1595.3409 1598.5343 1616.5376 1644.9852 1652.0869 1654.3988 1744.4919 2118.0474 2660.6808 3286.4299 3298.3406 3357.6785 3444.3934 3535.7110 3549.0910 3566.3139 3707.8937 3727.7083 3732.2956 3815.7927 3829.8406 3834.1530 3841.2127 5.7938 6.0053 7.1686 7.5229 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0.000016631 -0.000013913 0.000009675 -0.000010963 -0.000011477 0.000008914 -0.000012749 -0.000016532 -0.000009628 -0.000009788 -0.000002371 0.000006988 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5912,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5913,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.3023185617 28 28 28 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) -0.0307664346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395241 0.000000 1.409405 2.298320 0.000000 1.423185 2.296248 2.314176 0.000000 1.485858 2.359931 2.359271 2.368641 0.000000 2.144883 3.054282 2.440309 3.151041 1.023596 0.000000 2.189635 3.107921 3.162529 2.483252 1.053351 1.688541 0.000000 4.216275 5.548243 3.602032 4.441698 3.917549 3.364277 3.988630 0.000000 3.083118 3.544246 4.246371 1.984141 3.384456 4.319885 2.915802 5.731076 0.000000 3.478890 4.368643 4.451631 3.286443 2.499186 2.973454 1.446319 4.491748 2.895698 0.000000 3.807656 4.907150 4.532732 3.511854 2.916481 3.175497 1.954682 3.852716 3.320479 0.989584 0.000000 3.519781 4.395908 3.308725 4.527830 2.556358 1.534640 3.024819 3.030892 5.763415 4.012500 3.972521 0.000000 3.817683 4.905825 3.474670 4.591172 2.959701 2.026340 3.225847 2.149384 5.819636 4.003818 3.720883 0.987857 0.000000 3.539620 4.316903 4.644423 3.004395 2.914083 3.606758 1.937345 5.048841 2.086368 0.983079 1.572194 4.813316 4.807199 0.000000 3.698259 4.439756 3.184665 4.843180 3.047801 2.072544 3.727414 3.301389 6.300618 4.855324 4.832166 0.966063 1.556726 5.589311 0.000000 4.596482 5.900737 4.167043 4.911327 3.971412 3.304499 3.928345 0.989223 6.008611 4.285462 3.623574 2.714651 1.737079 4.986520 3.165574 0.000000 5.508649 6.794394 4.961710 5.840595 4.896686 4.163556 4.872879 1.565058 6.950200 5.172266 4.466756 3.328694 2.353260 5.891907 3.652365 0.965297 0.000000 3.903792 4.389437 5.081205 2.876092 3.925734 4.819983 3.238161 6.141569 0.969455 2.765482 3.191142 6.203611 6.217959 1.801322 6.842747 6.311095 7.231144 0.000000 4.337207 4.545491 5.625273 3.455579 4.340019 5.290929 3.708589 6.973717 1.535764 3.275677 3.881573 6.724810 6.851915 2.345091 7.353879 7.105169 8.038250 0.965801 0.000000 3.819748 5.048758 3.926886 2.850725 4.145956 4.467360 3.804871 3.477756 3.400134 3.821396 3.286442 5.285765 4.788997 3.631606 5.732278 4.046282 4.775833 3.739348 4.685969 0.000000 3.010895 4.158440 3.330720 1.907585 3.492211 3.981519 3.219403 3.764117 2.578135 3.424148 3.131593 5.024540 4.700921 3.136384 5.451614 4.314493 5.149403 3.087747 3.985523 0.970889 0.000000 4.528887 5.647021 4.655978 3.386327 4.991450 5.386670 4.628693 4.332338 3.660874 4.536379 4.031963 6.245583 5.747826 4.188899 6.670147 4.931659 5.599891 3.934543 4.859895 0.965416 1.546462 0.000000 3.745746 5.012221 2.880290 3.739917 4.090220 3.836945 4.325017 1.743963 5.299898 5.009527 4.494151 3.990650 3.385041 5.284618 4.033866 2.720092 3.233277 5.892222 6.739372 2.806432 3.020425 3.499794 0.000000 2.927622 4.125340 1.927036 3.148799 3.427681 3.219520 3.850839 2.163713 4.911271 4.769522 4.435847 3.549555 3.165235 5.034905 3.504743 3.028770 3.675058 5.604447 6.373696 3.053961 2.951392 3.797087 0.970373 0.000000 3.685528 4.992956 3.134215 3.322798 4.062522 4.013982 4.102222 2.161133 4.652155 4.584430 4.025564 4.428836 3.828675 4.723650 4.637237 3.033143 3.642617 5.184285 6.075118 1.852627 2.199226 2.527719 0.978204 1.529127 0.000000 4.694306 5.998092 4.975466 4.296966 4.042603 4.014932 3.331768 3.025893 4.439649 2.732946 1.748032 4.370792 3.733507 3.135159 5.145597 2.822596 3.471472 4.366792 5.216515 2.802397 3.175746 3.511090 3.833665 4.156271 3.323532 0.000000 4.336097 5.657813 4.569370 3.726801 3.996376 4.101798 3.373047 2.973166 3.958055 2.956033 2.079583 4.645822 4.027003 3.115243 5.317456 3.092198 3.792267 3.991213 4.914287 1.840900 2.324466 2.538634 3.316754 3.665808 2.626144 0.977768 0.000000 4.585447 5.929113 4.641798 4.445378 3.882026 3.618334 3.368643 2.194395 4.960325 3.119743 2.216116 3.682169 2.926416 3.700163 4.409851 1.859835 2.507654 5.029972 5.864811 3.119228 3.481585 3.938462 3.333499 3.682917 3.057396 0.978109 1.539727 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0906,-1.4332,.2511;2.1286,-2.3552,.1125;.047,-1.9913,1.0164;1.5864,-.2674,.8996;.5653,-1.0562,-1.0867;-.3894,-1.3579,-1.2995;.6845,-.0591,-1.4047;-2.8191,.1267,.4925;2.8174,1.1204,.1958;.8085,1.3005,-1.882;.0367,1.7829,-1.4937;-1.8269,-1.7195,-1.697;-2.3887,-1.0298,-1.2674;1.6011,1.6477,-1.4153;-2.0808,-2.5556,-1.285;-3.1037,.3171,-.4355;-4.0665,.3843,-.4168;2.9975,1.9263,-.3121;3.8454,1.7652,-.7456;-.0947,1.8561,1.7893;.619,1.2484,1.5365;.2705,2.4229,2.4803;-1.9902,-.2036,1.991;-1.3813,-.913,1.7309;-1.4079,.5788,2.0656;-1.3191,2.4935,-.6496;-.926,2.4054,.2413;-2.0187,1.8101,-.6655; 0.5887961 0.5105638 0.4126173 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= 360 RedAO= T EigKep= 1.51D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558368347558 -936.558368348 1 9.335176063635e+02 -4.132094234114e+03 1.305735623420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT109.600S Fri May 5 11:03:12 2023 -24.66228 -24.65685 -24.64805 -19.16018 -19.14029 -19.13639 -19.13558 -19.13243 -19.12799 -19.12415 -19.11695 -6.87521 -1.21325 -1.17218 -1.16467 -1.06172 -1.03257 -1.02915 -1.02564 -1.01816 -1.01338 -1.00628 -0.99822 -0.59988 -0.58028 -0.55730 -0.54798 -0.54737 -0.53927 -0.53749 -0.53350 -0.52579 -0.52431 -0.51331 -0.50475 -0.44555 -0.43998 -0.43138 -0.42748 -0.42063 -0.41555 -0.40979 -0.40490 -0.39984 -0.39887 -0.39027 -0.38040 -0.37682 -0.36697 -0.33880 -0.33561 -0.33482 -0.33057 -0.32834 -0.32467 -0.31801 -0.00541 0.01791 0.02494 0.03225 0.06032 0.06609 0.07880 0.08404 0.08907 0.11211 0.11817 0.12650 0.12810 0.13370 0.13620 0.14362 0.15018 0.15210 0.16366 0.17468 0.17553 0.18256 0.18701 0.18913 0.19222 0.20489 0.20812 0.21542 0.21850 0.22404 0.22561 0.23297 0.24062 0.24422 0.25026 0.25439 0.26254 0.26603 0.27109 0.27510 0.28088 0.28242 0.28768 0.29119 0.29456 0.29853 0.30470 0.31040 0.31192 0.31599 0.33539 0.34054 0.34946 0.35654 0.36975 0.38798 0.38974 0.40289 0.41803 0.42329 0.45420 0.45968 0.46730 0.48062 0.49235 0.49741 0.51301 0.52246 0.52674 0.53412 0.54475 0.55348 0.55753 0.56350 0.56695 0.57979 0.58852 0.59784 0.60399 0.61176 0.64365 0.65208 0.66163 0.66496 0.67299 0.68554 0.73612 0.78995 0.92923 0.93181 0.95174 0.96078 0.97908 0.98773 0.99663 1.00090 1.01802 1.01970 1.02746 1.04469 1.05413 1.06274 1.06645 1.07190 1.08160 1.08343 1.09223 1.10140 1.10816 1.12435 1.13136 1.14910 1.15226 1.18156 1.23841 1.24288 1.26329 1.27145 1.29123 1.29810 1.30158 1.31558 1.32077 1.32511 1.33408 1.35234 1.36068 1.36456 1.37277 1.38472 1.38851 1.39773 1.40184 1.41441 1.42184 1.42778 1.44652 1.45744 1.46066 1.47928 1.48699 1.50196 1.50611 1.52150 1.53864 1.54527 1.59085 1.59776 1.60043 1.60500 1.63030 1.64381 1.64527 1.67130 1.69820 1.70664 1.73581 1.73918 1.75388 1.76403 1.77530 1.82847 1.83206 1.85110 1.88766 1.98969 2.01377 2.02340 2.03623 2.04111 2.06925 2.11742 2.13107 2.15247 2.20134 2.21806 2.25002 2.25608 2.28558 2.29598 2.31446 2.33046 2.35831 2.38212 2.40055 2.40904 2.43618 2.46791 2.54242 2.58335 2.59180 2.63032 2.66725 2.68980 2.69442 2.71043 2.74048 2.75183 2.78228 2.79900 2.83196 2.83619 2.86721 2.91399 3.07617 3.08463 3.08676 3.08800 3.10963 3.11969 3.12464 3.14105 3.14706 3.16360 3.17303 3.18318 3.18770 3.20439 3.23064 3.27635 3.29835 3.30402 3.31737 3.32410 3.33330 3.35858 3.37361 3.48560 3.60273 3.67928 3.68720 3.70077 3.71723 3.72522 3.75061 3.77477 3.79745 3.80165 3.81268 3.82453 3.83275 3.84422 3.87525 3.88819 3.89852 3.91318 3.91961 3.93449 3.94198 3.94712 3.94941 3.96176 3.97025 4.08965 4.22518 4.23766 4.36551 4.64704 4.64917 4.99047 4.99852 5.01173 5.02990 5.03815 5.05428 5.06892 5.09389 5.35400 5.38690 5.39838 5.41555 5.44387 5.44876 5.50622 5.58153 5.61944 5.64633 5.65683 5.66739 5.68015 5.71501 5.73161 5.81449 6.33076 6.33374 6.34821 6.40761 6.43340 6.44714 6.50052 6.62391 6.65574 14.54898 49.86321 49.87585 49.90963 49.91383 49.92882 49.94750 49.95098 49.97821 66.82419 66.84401 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.156692 -0.385320 -0.482180 -0.502473 -1.005303 0.569595 0.598479 0.402680 0.316599 -0.802090 0.412258 -0.727050 0.426964 0.404860 0.323404 -0.753167 0.350918 -0.640936 0.323508 -0.666825 0.312027 0.356155 -0.664093 0.304769 0.362386 -0.721198 0.363906 0.365435 -0.00000 -2.3573 1.8864 2.1638 3.7145 -55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010 20.2780 -11.9302 -8.3479 15.7792 1.7649 12.8010 -24.0484 -30.6404 38.4936 -22.4145 16.7312 -28.7712 26.8718 21.0464 22.6784 -6.9443 -948.7676 -1328.4952 -825.3896 97.6948 -12.1389 119.7943 107.3221 44.9403 63.6695 -499.7990 -421.3286 -306.4854 -14.4158 -8.7376 -2.4068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-212 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583683 RMSD=1.918e-09 Dipole=0.0641448,0.8839862,-1.1619358 Quadrupole=9.2122718,-6.6965034,-2.5157683,17.3832651,5.1541727,-2.325248 PG=C01 [X(B1F3H16O8)] 0 0.5027828095 -1.7107087731 0.2965937957 0 0.5918919258 -2.9894442126 0.8475868577 0 1.6559808912 -1.430397364 -0.4636570514 0 -0.647235537 -1.6423522094 -0.5390136743 0 0.3755368433 -0.7002033337 1.3784718664 0 1.1659097681 -0.060372566 1.4954165434 0 -0.5194452626 -0.1481758304 1.440291388 0 1.6499403978 2.1296213036 -1.012171695 0 -2.5627266359 -1.6277535596 -0.0218146936 0 -1.7213518578 0.6474702971 1.5594851984 0 -1.5957920827 1.4022569413 0.9319438462 0 2.2743653451 0.9768289618 1.7204958081 0 2.1139594107 1.670496394 1.0356913414 0 -2.4224317633 0.0847886964 1.1615905578 0 3.1333320156 0.5912498481 1.5042013066 0 1.5697758947 2.7291639067 -0.2294294428 0 2.098544799 3.511421727 -0.4301156242 0 -3.3638102901 -1.1733085859 0.2808194136 0 -3.7941122021 -1.7963879493 0.8803063086 0 -1.2174953967 0.5822387564 -2.2279868762 0 -1.194190617 -0.23629889 -1.7063754049 0 -1.810504844 0.4084305421 -2.9697141971 0 1.5749571963 0.8611878728 -2.2066846427 0 1.7410106365 0.0702259058 -1.6696288259 0 0.6135673329 0.8182255577 -2.3820870707 0 -1.2494614224 2.6048216107 -0.2885109837 0 -1.319693254 1.9883049732 -1.0441594406 0 -0.2893940702 2.7767317853 -0.2149263911 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5913,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.3023185617 28 28 28 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) -0.0307664346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395241 0.000000 1.409405 2.298320 0.000000 1.423185 2.296248 2.314176 0.000000 1.485858 2.359931 2.359271 2.368641 0.000000 2.144883 3.054282 2.440309 3.151041 1.023596 0.000000 2.189635 3.107921 3.162529 2.483252 1.053351 1.688541 0.000000 4.216275 5.548243 3.602032 4.441698 3.917549 3.364277 3.988630 0.000000 3.083118 3.544246 4.246371 1.984141 3.384456 4.319885 2.915802 5.731076 0.000000 3.478890 4.368643 4.451631 3.286443 2.499186 2.973454 1.446319 4.491748 2.895698 0.000000 3.807656 4.907150 4.532732 3.511854 2.916481 3.175497 1.954682 3.852716 3.320479 0.989584 0.000000 3.519781 4.395908 3.308725 4.527830 2.556358 1.534640 3.024819 3.030892 5.763415 4.012500 3.972521 0.000000 3.817683 4.905825 3.474670 4.591172 2.959701 2.026340 3.225847 2.149384 5.819636 4.003818 3.720883 0.987857 0.000000 3.539620 4.316903 4.644423 3.004395 2.914083 3.606758 1.937345 5.048841 2.086368 0.983079 1.572194 4.813316 4.807199 0.000000 3.698259 4.439756 3.184665 4.843180 3.047801 2.072544 3.727414 3.301389 6.300618 4.855324 4.832166 0.966063 1.556726 5.589311 0.000000 4.596482 5.900737 4.167043 4.911327 3.971412 3.304499 3.928345 0.989223 6.008611 4.285462 3.623574 2.714651 1.737079 4.986520 3.165574 0.000000 5.508649 6.794394 4.961710 5.840595 4.896686 4.163556 4.872879 1.565058 6.950200 5.172266 4.466756 3.328694 2.353260 5.891907 3.652365 0.965297 0.000000 3.903792 4.389437 5.081205 2.876092 3.925734 4.819983 3.238161 6.141569 0.969455 2.765482 3.191142 6.203611 6.217959 1.801322 6.842747 6.311095 7.231144 0.000000 4.337207 4.545491 5.625273 3.455579 4.340019 5.290929 3.708589 6.973717 1.535764 3.275677 3.881573 6.724810 6.851915 2.345091 7.353879 7.105169 8.038250 0.965801 0.000000 3.819748 5.048758 3.926886 2.850725 4.145956 4.467360 3.804871 3.477756 3.400134 3.821396 3.286442 5.285765 4.788997 3.631606 5.732278 4.046282 4.775833 3.739348 4.685969 0.000000 3.010895 4.158440 3.330720 1.907585 3.492211 3.981519 3.219403 3.764117 2.578135 3.424148 3.131593 5.024540 4.700921 3.136384 5.451614 4.314493 5.149403 3.087747 3.985523 0.970889 0.000000 4.528887 5.647021 4.655978 3.386327 4.991450 5.386670 4.628693 4.332338 3.660874 4.536379 4.031963 6.245583 5.747826 4.188899 6.670147 4.931659 5.599891 3.934543 4.859895 0.965416 1.546462 0.000000 3.745746 5.012221 2.880290 3.739917 4.090220 3.836945 4.325017 1.743963 5.299898 5.009527 4.494151 3.990650 3.385041 5.284618 4.033866 2.720092 3.233277 5.892222 6.739372 2.806432 3.020425 3.499794 0.000000 2.927622 4.125340 1.927036 3.148799 3.427681 3.219520 3.850839 2.163713 4.911271 4.769522 4.435847 3.549555 3.165235 5.034905 3.504743 3.028770 3.675058 5.604447 6.373696 3.053961 2.951392 3.797087 0.970373 0.000000 3.685528 4.992956 3.134215 3.322798 4.062522 4.013982 4.102222 2.161133 4.652155 4.584430 4.025564 4.428836 3.828675 4.723650 4.637237 3.033143 3.642617 5.184285 6.075118 1.852627 2.199226 2.527719 0.978204 1.529127 0.000000 4.694306 5.998092 4.975466 4.296966 4.042603 4.014932 3.331768 3.025893 4.439649 2.732946 1.748032 4.370792 3.733507 3.135159 5.145597 2.822596 3.471472 4.366792 5.216515 2.802397 3.175746 3.511090 3.833665 4.156271 3.323532 0.000000 4.336097 5.657813 4.569370 3.726801 3.996376 4.101798 3.373047 2.973166 3.958055 2.956033 2.079583 4.645822 4.027003 3.115243 5.317456 3.092198 3.792267 3.991213 4.914287 1.840900 2.324466 2.538634 3.316754 3.665808 2.626144 0.977768 0.000000 4.585447 5.929113 4.641798 4.445378 3.882026 3.618334 3.368643 2.194395 4.960325 3.119743 2.216116 3.682169 2.926416 3.700163 4.409851 1.859835 2.507654 5.029972 5.864811 3.119228 3.481585 3.938462 3.333499 3.682917 3.057396 0.978109 1.539727 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0906,-1.4332,.2511;2.1286,-2.3552,.1125;.047,-1.9913,1.0164;1.5864,-.2674,.8996;.5653,-1.0562,-1.0867;-.3894,-1.3579,-1.2995;.6845,-.0591,-1.4047;-2.8191,.1267,.4925;2.8174,1.1204,.1958;.8085,1.3005,-1.882;.0367,1.7829,-1.4937;-1.8269,-1.7195,-1.697;-2.3887,-1.0298,-1.2674;1.6011,1.6477,-1.4153;-2.0808,-2.5556,-1.285;-3.1037,.3171,-.4355;-4.0665,.3843,-.4168;2.9975,1.9263,-.3121;3.8454,1.7652,-.7456;-.0947,1.8561,1.7893;.619,1.2484,1.5365;.2705,2.4229,2.4803;-1.9902,-.2036,1.991;-1.3813,-.913,1.7309;-1.4079,.5788,2.0656;-1.3191,2.4935,-.6496;-.926,2.4054,.2413;-2.0187,1.8101,-.6655; 0.5887961 0.5105638 0.4126173 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= 360 RedAO= T EigKep= 1.51D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558368347558 -936.558368348 1 9.335176063635e+02 -4.132094234114e+03 1.305735623420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7444 160.09 0.0236 0.000 56 57 0.68350 56 59 0.12735 -936.273766276 2 Singlet-A 7.8545 157.85 0.0286 0.000 55 57 0.67297 55 58 -0.12015 55 59 0.10753 3 Singlet-A 7.9565 155.83 0.0689 0.000 52 57 0.12462 53 57 -0.29286 53 58 -0.17084 54 57 0.56805 54 58 0.11480 4 Singlet-A 8.0255 154.49 0.0217 0.000 51 57 0.10040 52 57 -0.14617 53 57 0.53445 54 57 0.33715 54 58 -0.16511 5 Singlet-A 8.0955 153.15 0.0860 0.000 51 57 0.65393 51 59 0.15955 6 Singlet-A 8.1388 152.34 0.0871 0.000 50 58 -0.14532 52 57 0.62455 53 57 0.19683 53 58 -0.12410 7 Singlet-A 8.2483 150.31 0.0503 0.000 50 57 0.65199 52 58 -0.17443 8 Singlet-A 8.5336 145.29 0.0012 0.000 56 58 0.68956 9 Singlet-A 8.6722 142.97 0.0174 0.000 55 57 0.12512 55 58 0.68393 10 Singlet-A 8.7272 142.07 0.0025 0.000 53 57 -0.13862 54 58 -0.44516 56 57 -0.10680 56 59 0.46963 11 Singlet-A 8.7352 141.94 0.0112 0.000 53 57 0.15101 53 58 -0.20466 54 58 0.40178 56 59 0.46948 12 Singlet-A 8.7907 141.04 0.0308 0.000 52 57 0.14242 53 58 0.56174 54 57 0.16829 54 58 0.22044 54 60 0.10342 13 Singlet-A 8.8445 140.18 0.0071 0.000 49 57 -0.24083 50 57 0.20565 50 58 0.14556 52 58 0.56132 56 60 -0.10340 14 Singlet-A 8.8751 139.70 0.0098 0.000 55 57 -0.12988 55 59 0.66966 55 60 0.10948 15 Singlet-A 8.9116 139.13 0.0206 0.000 50 58 0.12309 56 60 0.65560 56 63 -0.10823 16 Singlet-A 8.9566 138.43 0.0010 0.000 50 58 0.35080 51 58 0.47632 52 58 -0.12772 54 59 0.19700 56 60 -0.11451 17 Singlet-A 8.9736 138.17 0.0096 0.000 50 58 0.44910 51 58 -0.43446 52 58 -0.15240 18 Singlet-A 9.0010 137.75 0.0089 0.000 49 57 0.27119 51 58 -0.12121 52 58 0.20226 54 59 0.56715 19 Singlet-A 9.0431 137.10 0.0164 0.000 49 57 0.55678 50 58 0.18308 50 59 0.12206 54 59 -0.27116 54 60 -0.12903 20 Singlet-A 9.0599 136.85 0.0011 0.000 55 59 -0.11397 55 60 0.66319 PT5388.500S Fri May 5 11:14:27 2023 -24.66228 -24.65685 -24.64805 -19.16018 -19.14029 -19.13639 -19.13558 -19.13243 -19.12799 -19.12415 -19.11695 -6.87521 -1.21325 -1.17218 -1.16467 -1.06172 -1.03257 -1.02915 -1.02564 -1.01816 -1.01338 -1.00628 -0.99822 -0.59988 -0.58028 -0.55730 -0.54798 -0.54737 -0.53927 -0.53749 -0.53350 -0.52579 -0.52431 -0.51331 -0.50475 -0.44555 -0.43998 -0.43138 -0.42748 -0.42063 -0.41555 -0.40979 -0.40490 -0.39984 -0.39887 -0.39027 -0.38040 -0.37682 -0.36697 -0.33880 -0.33561 -0.33482 -0.33057 -0.32834 -0.32467 -0.31801 -0.00541 0.01791 0.02494 0.03225 0.06032 0.06609 0.07880 0.08404 0.08907 0.11211 0.11817 0.12650 0.12810 0.13370 0.13620 0.14362 0.15018 0.15210 0.16366 0.17468 0.17553 0.18256 0.18701 0.18913 0.19222 0.20489 0.20812 0.21542 0.21850 0.22404 0.22561 0.23297 0.24062 0.24422 0.25026 0.25439 0.26254 0.26603 0.27109 0.27510 0.28088 0.28242 0.28768 0.29119 0.29456 0.29853 0.30470 0.31040 0.31192 0.31599 0.33539 0.34054 0.34946 0.35654 0.36975 0.38798 0.38974 0.40289 0.41803 0.42329 0.45420 0.45968 0.46730 0.48062 0.49235 0.49741 0.51301 0.52246 0.52674 0.53412 0.54475 0.55348 0.55753 0.56350 0.56695 0.57979 0.58852 0.59784 0.60399 0.61176 0.64365 0.65208 0.66163 0.66496 0.67299 0.68554 0.73612 0.78995 0.92923 0.93181 0.95174 0.96078 0.97908 0.98773 0.99663 1.00090 1.01802 1.01970 1.02746 1.04469 1.05413 1.06274 1.06645 1.07190 1.08160 1.08343 1.09223 1.10140 1.10816 1.12435 1.13136 1.14910 1.15226 1.18156 1.23841 1.24288 1.26329 1.27145 1.29123 1.29810 1.30158 1.31558 1.32077 1.32511 1.33408 1.35234 1.36068 1.36456 1.37277 1.38472 1.38851 1.39773 1.40184 1.41441 1.42184 1.42778 1.44652 1.45744 1.46066 1.47928 1.48699 1.50196 1.50611 1.52150 1.53864 1.54527 1.59085 1.59776 1.60043 1.60500 1.63030 1.64381 1.64527 1.67130 1.69820 1.70664 1.73581 1.73918 1.75388 1.76403 1.77530 1.82847 1.83206 1.85110 1.88766 1.98969 2.01377 2.02340 2.03623 2.04111 2.06925 2.11742 2.13107 2.15247 2.20134 2.21806 2.25002 2.25608 2.28558 2.29598 2.31446 2.33046 2.35831 2.38212 2.40055 2.40904 2.43618 2.46791 2.54242 2.58335 2.59180 2.63032 2.66725 2.68980 2.69442 2.71043 2.74048 2.75183 2.78228 2.79900 2.83196 2.83619 2.86721 2.91399 3.07617 3.08463 3.08676 3.08800 3.10963 3.11969 3.12464 3.14105 3.14706 3.16360 3.17303 3.18318 3.18770 3.20439 3.23064 3.27635 3.29835 3.30402 3.31737 3.32410 3.33330 3.35858 3.37361 3.48560 3.60273 3.67928 3.68720 3.70077 3.71723 3.72522 3.75061 3.77477 3.79745 3.80165 3.81268 3.82453 3.83275 3.84422 3.87525 3.88819 3.89852 3.91318 3.91961 3.93449 3.94198 3.94712 3.94941 3.96176 3.97025 4.08965 4.22518 4.23766 4.36551 4.64704 4.64917 4.99047 4.99852 5.01173 5.02990 5.03815 5.05428 5.06892 5.09389 5.35400 5.38690 5.39838 5.41555 5.44387 5.44876 5.50622 5.58153 5.61944 5.64633 5.65683 5.66739 5.68015 5.71501 5.73161 5.81449 6.33076 6.33374 6.34821 6.40761 6.43340 6.44714 6.50052 6.62391 6.65574 14.54898 49.86321 49.87585 49.90963 49.91383 49.92882 49.94750 49.95098 49.97821 66.82419 66.84401 66.85092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.156692 -0.385320 -0.482180 -0.502473 -1.005303 0.569595 0.598479 0.402680 0.316599 -0.802090 0.412258 -0.727050 0.426964 0.404860 0.323404 -0.753167 0.350918 -0.640936 0.323508 -0.666825 0.312027 0.356155 -0.664093 0.304769 0.362386 -0.721198 0.363906 0.365435 -0.00000 -2.3573 1.8864 2.1638 3.7145 -55.9533 -88.1615 -84.5792 15.7792 1.7649 12.8010 20.2780 -11.9302 -8.3479 15.7792 1.7649 12.8010 -24.0484 -30.6404 38.4936 -22.4145 16.7312 -28.7712 26.8718 21.0464 22.6784 -6.9443 -948.7676 -1328.4952 -825.3896 97.6948 -12.1389 119.7943 107.3221 44.9403 63.6695 -499.7990 -421.3286 -306.4854 -14.4158 -8.7376 -2.4068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-212 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583683 RMSD=1.918e-09 PG=C01 [X(B1F3H16O8)] 0 0.5027828095 -1.7107087731 0.2965937957 0 0.5918919258 -2.9894442126 0.8475868577 0 1.6559808912 -1.430397364 -0.4636570514 0 -0.647235537 -1.6423522094 -0.5390136743 0 0.3755368433 -0.7002033337 1.3784718664 0 1.1659097681 -0.060372566 1.4954165434 0 -0.5194452626 -0.1481758304 1.440291388 0 1.6499403978 2.1296213036 -1.012171695 0 -2.5627266359 -1.6277535596 -0.0218146936 0 -1.7213518578 0.6474702971 1.5594851984 0 -1.5957920827 1.4022569413 0.9319438462 0 2.2743653451 0.9768289618 1.7204958081 0 2.1139594107 1.670496394 1.0356913414 0 -2.4224317633 0.0847886964 1.1615905578 0 3.1333320156 0.5912498481 1.5042013066 0 1.5697758947 2.7291639067 -0.2294294428 0 2.098544799 3.511421727 -0.4301156242 0 -3.3638102901 -1.1733085859 0.2808194136 0 -3.7941122021 -1.7963879493 0.8803063086 0 -1.2174953967 0.5822387564 -2.2279868762 0 -1.194190617 -0.23629889 -1.7063754049 0 -1.810504844 0.4084305421 -2.9697141971 0 1.5749571963 0.8611878728 -2.2066846427 0 1.7410106365 0.0702259058 -1.6696288259 0 0.6135673329 0.8182255577 -2.3820870707 0 -1.2494614224 2.6048216107 -0.2885109837 0 -1.319693254 1.9883049732 -1.0441594406 0 -0.2893940702 2.7767317853 -0.2149263911 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5028,-1.7107,.2966;.5919,-2.9894,.8476;1.656,-1.4304,-.4637;-.6472,-1.6424,-.539;.3755,-.7002,1.3785;1.1659,-.0604,1.4954;-.5194,-.1482,1.4403;1.6499,2.1296,-1.0122;-2.5627,-1.6278,-.0218;-1.7214,.6475,1.5595;-1.5958,1.4023,.9319;2.2744,.9768,1.7205;2.114,1.6705,1.0357;-2.4224,.0848,1.1616;3.1333,.5913,1.5042;1.5698,2.7292,-.2294;2.0985,3.5114,-.4301;-3.3638,-1.1733,.2808;-3.7941,-1.7964,.8803;-1.2175,.5822,-2.228;-1.1942,-.2363,-1.7064;-1.8105,.4084,-2.9697;1.575,.8612,-2.2067;1.741,.0702,-1.6696;.6136,.8182,-2.3821;-1.2495,2.6048,-.2885;-1.3197,1.9883,-1.0442;-.2894,2.7767,-.2149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 956.3023185617 28 28 28 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) -0.0307664346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.395241 0.000000 1.409405 2.298320 0.000000 1.423185 2.296248 2.314176 0.000000 1.485858 2.359931 2.359271 2.368641 0.000000 2.144883 3.054282 2.440309 3.151041 1.023596 0.000000 2.189635 3.107921 3.162529 2.483252 1.053351 1.688541 0.000000 4.216275 5.548243 3.602032 4.441698 3.917549 3.364277 3.988630 0.000000 3.083118 3.544246 4.246371 1.984141 3.384456 4.319885 2.915802 5.731076 0.000000 3.478890 4.368643 4.451631 3.286443 2.499186 2.973454 1.446319 4.491748 2.895698 0.000000 3.807656 4.907150 4.532732 3.511854 2.916481 3.175497 1.954682 3.852716 3.320479 0.989584 0.000000 3.519781 4.395908 3.308725 4.527830 2.556358 1.534640 3.024819 3.030892 5.763415 4.012500 3.972521 0.000000 3.817683 4.905825 3.474670 4.591172 2.959701 2.026340 3.225847 2.149384 5.819636 4.003818 3.720883 0.987857 0.000000 3.539620 4.316903 4.644423 3.004395 2.914083 3.606758 1.937345 5.048841 2.086368 0.983079 1.572194 4.813316 4.807199 0.000000 3.698259 4.439756 3.184665 4.843180 3.047801 2.072544 3.727414 3.301389 6.300618 4.855324 4.832166 0.966063 1.556726 5.589311 0.000000 4.596482 5.900737 4.167043 4.911327 3.971412 3.304499 3.928345 0.989223 6.008611 4.285462 3.623574 2.714651 1.737079 4.986520 3.165574 0.000000 5.508649 6.794394 4.961710 5.840595 4.896686 4.163556 4.872879 1.565058 6.950200 5.172266 4.466756 3.328694 2.353260 5.891907 3.652365 0.965297 0.000000 3.903792 4.389437 5.081205 2.876092 3.925734 4.819983 3.238161 6.141569 0.969455 2.765482 3.191142 6.203611 6.217959 1.801322 6.842747 6.311095 7.231144 0.000000 4.337207 4.545491 5.625273 3.455579 4.340019 5.290929 3.708589 6.973717 1.535764 3.275677 3.881573 6.724810 6.851915 2.345091 7.353879 7.105169 8.038250 0.965801 0.000000 3.819748 5.048758 3.926886 2.850725 4.145956 4.467360 3.804871 3.477756 3.400134 3.821396 3.286442 5.285765 4.788997 3.631606 5.732278 4.046282 4.775833 3.739348 4.685969 0.000000 3.010895 4.158440 3.330720 1.907585 3.492211 3.981519 3.219403 3.764117 2.578135 3.424148 3.131593 5.024540 4.700921 3.136384 5.451614 4.314493 5.149403 3.087747 3.985523 0.970889 0.000000 4.528887 5.647021 4.655978 3.386327 4.991450 5.386670 4.628693 4.332338 3.660874 4.536379 4.031963 6.245583 5.747826 4.188899 6.670147 4.931659 5.599891 3.934543 4.859895 0.965416 1.546462 0.000000 3.745746 5.012221 2.880290 3.739917 4.090220 3.836945 4.325017 1.743963 5.299898 5.009527 4.494151 3.990650 3.385041 5.284618 4.033866 2.720092 3.233277 5.892222 6.739372 2.806432 3.020425 3.499794 0.000000 2.927622 4.125340 1.927036 3.148799 3.427681 3.219520 3.850839 2.163713 4.911271 4.769522 4.435847 3.549555 3.165235 5.034905 3.504743 3.028770 3.675058 5.604447 6.373696 3.053961 2.951392 3.797087 0.970373 0.000000 3.685528 4.992956 3.134215 3.322798 4.062522 4.013982 4.102222 2.161133 4.652155 4.584430 4.025564 4.428836 3.828675 4.723650 4.637237 3.033143 3.642617 5.184285 6.075118 1.852627 2.199226 2.527719 0.978204 1.529127 0.000000 4.694306 5.998092 4.975466 4.296966 4.042603 4.014932 3.331768 3.025893 4.439649 2.732946 1.748032 4.370792 3.733507 3.135159 5.145597 2.822596 3.471472 4.366792 5.216515 2.802397 3.175746 3.511090 3.833665 4.156271 3.323532 0.000000 4.336097 5.657813 4.569370 3.726801 3.996376 4.101798 3.373047 2.973166 3.958055 2.956033 2.079583 4.645822 4.027003 3.115243 5.317456 3.092198 3.792267 3.991213 4.914287 1.840900 2.324466 2.538634 3.316754 3.665808 2.626144 0.977768 0.000000 4.585447 5.929113 4.641798 4.445378 3.882026 3.618334 3.368643 2.194395 4.960325 3.119743 2.216116 3.682169 2.926416 3.700163 4.409851 1.859835 2.507654 5.029972 5.864811 3.119228 3.481585 3.938462 3.333499 3.682917 3.057396 0.978109 1.539727 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0906,-1.4332,.2511;2.1286,-2.3552,.1125;.047,-1.9913,1.0164;1.5864,-.2674,.8996;.5653,-1.0562,-1.0867;-.3894,-1.3579,-1.2995;.6845,-.0591,-1.4047;-2.8191,.1267,.4925;2.8174,1.1204,.1958;.8085,1.3005,-1.882;.0367,1.7829,-1.4937;-1.8269,-1.7195,-1.697;-2.3887,-1.0298,-1.2674;1.6011,1.6477,-1.4153;-2.0808,-2.5556,-1.285;-3.1037,.3171,-.4355;-4.0665,.3843,-.4168;2.9975,1.9263,-.3121;3.8454,1.7652,-.7456;-.0947,1.8561,1.7893;.619,1.2484,1.5365;.2705,2.4229,2.4803;-1.9902,-.2036,1.991;-1.3813,-.913,1.7309;-1.4079,.5788,2.0656;-1.3191,2.4935,-.6496;-.926,2.4054,.2413;-2.0187,1.8101,-.6655; 0.5887961 0.5105638 0.4126173 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= 612 RedAO= T EigKep= 3.97D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 677 677 677 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564528262759 -936.601955697491 -0.037427434732 -936.602125199467 -0.000169501976 -936.602277827972 -0.000152628505 -936.602287438300 -0.000009610328 -936.602288316310 -0.000000878010 -936.602288348305 -0.000000031995 -936.602288358958 -0.000000010652 -936.602288358951 0.000000000007 -936.602288359 9 9.333952307370e+02 -4.132416871595e+03 1.306136716516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.74773 5.77042 5.78488 5.79987 5.80541 5.82061 5.86415 5.89624 5.90584 5.95486 5.97088 6.11439 6.45473 6.46990 6.50876 6.51837 6.55239 6.58246 6.63897 6.64550 6.64721 6.65057 6.66665 6.70697 6.72407 6.74688 6.75608 6.80134 6.86004 6.87370 6.91933 6.93045 6.94085 6.95200 6.96748 6.97448 6.98591 7.00808 7.01588 7.03139 7.04058 7.04334 7.06966 7.08397 7.09842 7.12139 7.13919 7.16416 7.16819 7.22624 7.35692 7.36971 7.38357 7.43454 7.45735 7.67686 8.04736 8.05484 14.35074 14.36407 14.37805 14.37907 14.38098 14.39262 14.39776 14.40730 14.41708 14.42352 14.43211 14.43944 14.44905 14.45049 14.46536 14.46632 14.47326 14.48203 14.48472 14.48970 14.50543 14.51049 14.52934 14.58753 14.66792 14.67522 14.67854 14.68587 14.69437 14.70664 14.71022 14.76841 14.91571 15.03799 15.04697 15.05168 15.07532 15.08377 15.08706 15.09393 15.99478 19.32496 19.33984 19.36172 19.36987 19.37284 19.38792 19.40495 19.41247 19.43931 19.49272 19.51251 19.57375 19.60095 19.63533 19.64585 49.99249 50.02717 50.03233 50.04498 50.05336 50.07682 50.08730 50.15612 66.98435 67.06838 67.07433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.269771 -0.588196 -0.420269 -0.453889 -1.136762 0.674017 0.735907 0.463887 0.378081 -0.948427 0.483629 -0.819721 0.500681 0.446835 0.292981 -0.767542 0.306573 -0.686290 0.293159 -0.664066 0.369669 0.320232 -0.728769 0.328259 0.376832 -0.813159 0.395923 0.390654 -0.00000 -2.4406 2.0264 1.9389 3.7178 -55.8664 -86.8933 -83.3441 15.5632 1.7064 12.5067 19.5015 -11.5253 -7.9762 15.5632 1.7064 12.5067 -25.0863 -27.9086 36.5513 -21.6763 17.2107 -28.3821 25.3762 20.8064 21.7081 -6.7403 -954.0605 -1313.1863 -815.5741 96.0478 -13.3724 119.0915 104.4185 42.8158 63.1992 -495.4567 -416.0275 -302.9040 -15.8321 -7.8900 -2.1838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-212 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF43water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6022884 RMSD=9.902e-09 Dipole=0.0307135,0.965963,-1.097934 Quadrupole=9.0847884,-6.7418099,-2.3429785,16.8582569,5.0602637,-2.1943023 PG=C01 [X(B1F3H16O8)] 0 0.5027828095 -1.7107087731 0.2965937957 0 0.5918919258 -2.9894442126 0.8475868577 0 1.6559808912 -1.430397364 -0.4636570514 0 -0.647235537 -1.6423522094 -0.5390136743 0 0.3755368433 -0.7002033337 1.3784718664 0 1.1659097681 -0.060372566 1.4954165434 0 -0.5194452626 -0.1481758304 1.440291388 0 1.6499403978 2.1296213036 -1.012171695 0 -2.5627266359 -1.6277535596 -0.0218146936 0 -1.7213518578 0.6474702971 1.5594851984 0 -1.5957920827 1.4022569413 0.9319438462 0 2.2743653451 0.9768289618 1.7204958081 0 2.1139594107 1.670496394 1.0356913414 0 -2.4224317633 0.0847886964 1.1615905578 0 3.1333320156 0.5912498481 1.5042013066 0 1.5697758947 2.7291639067 -0.2294294428 0 2.098544799 3.511421727 -0.4301156242 0 -3.3638102901 -1.1733085859 0.2808194136 0 -3.7941122021 -1.7963879493 0.8803063086 0 -1.2174953967 0.5822387564 -2.2279868762 0 -1.194190617 -0.23629889 -1.7063754049 0 -1.810504844 0.4084305421 -2.9697141971 0 1.5749571963 0.8611878728 -2.2066846427 0 1.7410106365 0.0702259058 -1.6696288259 0 0.6135673329 0.8182255577 -2.3820870707 0 -1.2494614224 2.6048216107 -0.2885109837 0 -1.319693254 1.9883049732 -1.0441594406 0 -0.2893940702 2.7767317853 -0.2149263911