Gaussian 16 GINC-CIBELES2-091 LAMSABHI Optimization 8h2O-BF3/ CONF31 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:1.4892,.7622,.4799;2.308,1.6718,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4962,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084070/Gau-2607.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084070/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF31 #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/ CONF31 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 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.388 1.3957 1.3973 1.4939 1.027 1.0795 1.5137 1.3696 0.9645 0.9631 0.9878 0.9903 1.7092 0.9915 0.9638 1.6965 1.7058 0.9635 1.7982 1.8219 0.978 1.6708 0.9806 0.9632 1.7816 0.9633 0.9766 0.9927 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.8765 110.2494 108.502 109.5848 111.1508 107.4425 113.9355 115.6134 108.0245 103.7879 108.0568 106.2176 101.5381 106.8291 105.1665 105.054 104.9197 97.3845 116.1548 117.4595 112.7221 104.3719 102.2857 105.1979 103.0472 102.6074 103.8991 102.9514 100.7564 104.0369 110.4046 107.6589 115.8021 100.7447 114.8137 105.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 26 9 8 1 1 1 1 1 1 1 9 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7466 171.1371 173.7974 177.1224 176.3242 173.921 169.7367 175.6989 178.8177 181.9602 184.358 176.3249 179.8856 183.5818 182.4989 177.8917 176.8443 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 62.4281 -171.5404 -58.4949 67.5365 -178.3822 -52.3507 -72.7826 39.6589 55.5276 167.9692 64.9245 -44.6785 -63.6099 -173.2129 39.9979 -66.9334 150.1901 43.2588 -25.4335 82.0814 -157.6981 -137.5676 -30.0527 90.1679 44.479 -62.3825 154.6469 47.7854 25.4392 -80.8385 -90.5236 163.1987 129.4124 23.1347 70.0416 -34.3599 -179.4929 76.1056 -37.9439 -142.3455 -105.9731 8.3401 128.0158 2.1425 116.4557 -123.8685 -11.8359 -124.3543 122.315 93.5206 -18.9978 -132.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 946.0110867158 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= 1.42D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 58 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00193 0.00208 0.00250 0.00327 0.00412 0.00575 0.00595 0.00697 0.01069 0.01231 0.01338 0.01362 0.01613 0.01889 0.02003 0.02223 0.02586 0.02724 0.02920 0.03329 0.03478 0.04020 0.04514 0.04797 0.04857 0.05055 0.05201 0.05454 0.05637 0.05900 0.06185 0.06346 0.06685 0.06898 0.07170 0.07355 0.07595 0.07695 0.07844 0.08007 0.08247 0.09147 0.09324 0.09700 0.09721 0.10910 0.11197 0.12343 0.12911 0.13207 0.13671 0.16503 0.19495 0.22067 0.25882 0.31295 0.32172 0.35792 0.41307 0.42487 0.44908 0.46181 0.48203 0.48909 0.49462 0.50907 0.51729 0.52178 0.52541 0.54657 0.54789 0.54843 0.54896 0.55149 0.59666 0.74670 1.24377 -6.98328593e-08 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 R29 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 A50 A51 A52 A53 A54 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63370 2.68776 2.66292 2.80888 1.92551 1.99451 2.95675 2.72002 1.83753 1.83227 1.86021 1.86494 3.33177 1.86676 1.82583 3.34318 3.30939 1.82511 3.50564 3.38215 1.84899 3.32857 1.85130 1.83078 3.48292 1.82396 1.85438 1.86584 1.82361 1.90769 1.93781 1.89550 1.90415 1.93590 1.88295 1.99123 2.05272 1.86126 1.87079 1.98471 1.85049 1.70839 1.93422 1.84311 1.84488 1.67175 1.80771 2.06125 2.08411 1.92131 1.80011 1.68814 1.88347 1.88927 1.64197 1.80090 1.93626 1.69661 1.83982 1.72190 1.74439 2.13068 1.73768 2.18573 1.86178 3.03963 3.26792 2.97577 2.88764 3.12842 2.89411 2.91746 2.95180 2.89373 3.03074 3.15108 3.15251 3.08572 3.21476 3.14201 3.25052 2.97574 3.08142 1.03828 -3.04565 -1.05850 1.14076 3.14015 -0.94378 -1.10438 0.96290 1.14605 -3.06985 1.08062 -0.83216 -1.16607 -3.07885 1.14689 -0.76483 -3.10807 1.26339 -0.56038 1.19570 -3.04204 -2.64956 -0.89348 1.15197 1.11828 -0.69088 3.06308 1.25392 0.06069 -1.65566 -1.84191 2.72492 1.89134 0.17499 0.88424 -1.06873 2.94812 0.99516 -0.85331 -2.80628 -1.27755 0.44908 2.74712 0.54433 2.27096 -1.71419 -0.37160 -2.12958 2.11325 1.29724 -0.46074 -2.50110 -0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00005 -0.00016 -0.00004 0.00000 0.00057 -0.00030 0.00000 0.00045 0.00050 -0.00002 -0.00022 0.00001 0.00001 -0.00017 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00013 -0.00009 0.00011 -0.00002 0.00002 0.00015 -0.00006 -0.00001 -0.00008 -0.00028 -0.00017 0.00009 0.00028 -0.00004 0.00002 -0.00007 0.00002 -0.00013 -0.00003 -0.00005 -0.00023 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00006 0.00005 -0.00003 -0.00006 0.00001 0.00019 0.00003 0.00009 -0.00008 -0.00004 0.00014 0.00002 -0.00019 -0.00013 0.00006 -0.00018 0.00015 0.00010 -0.00017 0.00010 -0.00017 0.00012 -0.00015 0.00018 0.00028 -0.00001 0.00009 -0.00006 -0.00013 0.00019 0.00013 -0.00030 -0.00024 -0.00012 -0.00006 -0.00002 -0.00005 -0.00006 -0.00010 -0.00013 -0.00014 -0.00017 -0.00011 -0.00019 -0.00012 0.00018 0.00024 0.00044 0.00051 -0.00011 -0.00005 -0.00013 0.00012 -0.00019 0.00005 0.00024 0.00049 -0.00011 -0.00007 -0.00002 -0.00010 -0.00006 -0.00001 0.00010 0.00008 0.00017 0.00007 0.00005 0.00014 -0.00007 -0.00004 0.00011 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00008 0.00013 -0.00000 -0.00001 -0.00017 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00004 -0.00005 0.00004 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 -0.00008 -0.00003 -0.00015 0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00000 0.00004 -0.00012 -0.00001 0.00006 0.00011 -0.00001 -0.00013 0.00001 -0.00013 0.00005 -0.00005 0.00008 -0.00003 -0.00013 0.00002 0.00006 0.00000 0.00012 0.00005 -0.00010 0.00007 0.00008 -0.00010 -0.00007 -0.00007 0.00013 0.00008 0.00005 -0.00009 -0.00006 -0.00001 0.00009 -0.00004 0.00023 -0.00004 0.00012 0.00012 0.00003 0.00003 0.00007 0.00007 -0.00002 -0.00013 -0.00005 -0.00016 -0.00013 -0.00006 -0.00019 -0.00013 -0.00002 0.00004 -0.00011 -0.00005 -0.00005 -0.00002 -0.00014 0.00011 0.00014 0.00002 0.00002 0.00004 -0.00000 0.00001 0.00014 0.00008 0.00011 0.00006 0.00020 0.00014 -0.00007 0.00007 -0.00002 0.00012 -0.00009 0.00005 -0.00002 0.00007 0.00014 0.00002 0.00011 0.00018 0.00008 0.00010 0.00004 -0.00007 -0.00005 -0.00011 -0.00008 -0.00004 0.00008 0.00002 -0.00001 0.00003 0.00008 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00014 -0.00006 0.00000 0.00066 -0.00017 0.00000 0.00044 0.00032 -0.00002 -0.00025 0.00001 0.00000 -0.00015 0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00006 -0.00003 -0.00011 -0.00009 0.00007 -0.00010 -0.00000 0.00001 -0.00004 -0.00002 -0.00006 -0.00026 -0.00009 0.00009 0.00032 -0.00016 0.00001 -0.00001 0.00013 -0.00014 -0.00016 -0.00004 -0.00036 0.00008 -0.00005 0.00011 -0.00002 -0.00015 -0.00001 0.00010 -0.00004 0.00016 -0.00001 -0.00005 0.00005 0.00001 -0.00008 0.00012 -0.00004 0.00021 -0.00001 0.00001 0.00005 -0.00005 -0.00020 -0.00004 0.00002 0.00006 0.00011 0.00022 -0.00005 0.00013 -0.00014 0.00019 -0.00008 0.00016 0.00015 -0.00006 -0.00006 -0.00019 -0.00019 0.00000 0.00000 -0.00032 -0.00021 -0.00023 -0.00011 -0.00007 -0.00007 -0.00020 0.00001 0.00001 -0.00012 -0.00015 -0.00007 -0.00019 -0.00011 0.00032 0.00032 0.00056 0.00057 0.00009 0.00010 -0.00020 0.00018 -0.00022 0.00017 0.00015 0.00054 -0.00013 -0.00000 0.00012 -0.00008 0.00005 0.00017 0.00018 0.00018 0.00020 0.00000 0.00000 0.00003 2.63362 2.68772 2.66300 2.80890 1.92551 1.99454 2.95683 2.72005 1.83754 1.83226 1.86022 1.86497 3.33163 1.86670 1.82583 3.34384 3.30922 1.82512 3.50608 3.38247 1.84897 3.32832 1.85130 1.83078 3.48277 1.82396 1.85436 1.86587 1.82361 1.90774 1.93779 1.89554 1.90413 1.93590 1.88288 1.99121 2.05261 1.86116 1.87086 1.98462 1.85049 1.70840 1.93418 1.84309 1.84482 1.67149 1.80762 2.06134 2.08443 1.92115 1.80011 1.68814 1.88360 1.88914 1.64181 1.80087 1.93589 1.69670 1.83977 1.72201 1.74438 2.13053 1.73767 2.18583 1.86174 3.03979 3.26792 2.97572 2.88769 3.12844 2.89403 2.91758 2.95176 2.89395 3.03073 3.15108 3.15256 3.08567 3.21456 3.14197 3.25054 2.97580 3.08153 1.03850 -3.04570 -1.05837 1.14062 3.14034 -0.94386 -1.10422 0.96306 1.14600 -3.06991 1.08043 -0.83235 -1.16607 -3.07885 1.14657 -0.76504 -3.10830 1.26328 -0.56045 1.19563 -3.04224 -2.64955 -0.89347 1.15184 1.11813 -0.69094 3.06289 1.25381 0.06101 -1.65534 -1.84135 2.72549 1.89143 0.17508 0.88404 -1.06854 2.94791 0.99532 -0.85316 -2.80574 -1.27767 0.44908 2.74724 0.54425 2.27100 -1.71402 -0.37143 -2.12941 2.11345 1.29724 -0.46074 -2.50107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.001139 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.352983e-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 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3937 1.4223 1.4092 1.4864 1.0189 1.0554 1.5646 1.4394 0.9724 0.9696 0.9844 0.9869 1.7631 0.9878 0.9662 1.7691 1.7513 0.9658 1.8551 1.7898 0.9784 1.7614 0.9797 0.9688 1.8431 0.9652 0.9813 0.9874 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.3025 111.0284 108.6039 109.0996 110.9188 107.8849 114.0893 117.6124 106.6422 107.1881 113.7158 106.0252 97.8835 110.8228 105.6026 105.704 95.784 103.5743 118.1011 119.4108 110.083 103.1386 96.7235 107.9148 108.2475 94.078 103.1841 110.9394 97.2088 105.4142 98.6574 99.9464 122.079 99.5617 125.2333 106.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 9 8 1 1 1 1 1 1 1 9 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.1581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.2381 170.4991 165.4496 179.2454 165.8205 167.158 169.126 165.7986 173.6485 180.5434 180.6257 176.7985 184.1922 180.0237 186.2409 170.4976 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 59.4889 -174.5031 -60.6474 65.3607 179.9176 -54.0744 -63.2765 55.1703 65.664 -175.8892 61.9151 -47.6792 -66.811 -176.4053 65.712 -43.8216 -178.0793 72.387 -32.1073 68.5086 -174.2959 -151.8085 -51.1927 66.0029 64.0728 -39.5843 175.5015 71.8444 3.4773 -94.8624 -105.5337 156.1266 108.3657 10.026 50.6632 -61.2337 168.9151 57.0182 -48.8911 -160.788 -73.198 25.7303 157.3983 31.1881 130.1164 -98.2156 -21.2913 -122.0161 121.08 74.3264 -26.3984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294068177 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:1.4892,.7622,.4799;2.308,1.6717,1.1348;.4172,1.4304,-.1136;2.2136,.0768,-.4989;1.0123,-.247,1.4728;.4413,.1498,2.2286;.4812,-1.0918,1.0612;1.0484,.0971,-2.449;-1.9168,1.4002,-1.9361;-.2352,-2.1448,.5575;-1.103,-1.7426,.3108;-.4701,.7389,3.2839;-1.246,1.0266,2.7377;.19,-2.4274,-.2911;-.0569,1.5559,3.585;.4412,-.4068,-3.0036;.7354,-.2459,-3.9069;-2.0723,.5118,-2.2739;-1.1936,.2113,-2.5805;-2.483,1.4134,1.643;-2.5501,.6061,1.0905;-2.0582,2.0554,1.064;.9677,-2.8415,-1.7517;1.9015,-2.7574,-1.5304;.7794,-2.0485,-2.2896;-2.4961,-.8022,.0007;-2.3677,-.3535,-.8754;-3.3233,-1.2896,-.0709; 0.000000 1.388047 0.000000 1.395714 2.278604 0.000000 1.397281 2.285085 2.282068 0.000000 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 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= 1.38D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.73490724e+00 1.54563146e+00 -1.50468284e+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 -0.001712796 -0.006625577 0.003908208 0.005535463 0.007320206 0.006298759 -0.008053261 0.003530125 -0.003305208 0.003341306 -0.004877651 -0.007823956 -0.000192073 -0.000281265 0.001674550 0.002626854 -0.001217396 -0.003530602 0.002186095 0.003912761 0.000626779 0.002870620 0.002096651 0.003929269 -0.000167153 0.003245649 0.000664426 -0.001405913 -0.003238638 -0.000171604 -0.000620685 0.000199806 -0.000024514 -0.001137570 -0.000549570 0.002041072 -0.000761488 0.000045955 -0.000064120 -0.000358720 -0.000399051 0.000217331 0.000964398 0.001934801 0.001718968 -0.002268427 -0.002047828 0.000426298 0.000482991 0.000258221 -0.003057543 -0.001922419 -0.000456773 -0.001018861 0.002643798 -0.001229753 -0.001305962 -0.001530625 0.000546232 0.002144966 -0.000267532 -0.002511494 -0.001524663 0.000981160 0.002606503 -0.001713126 -0.001139666 -0.002397096 0.000001695 0.002889532 -0.000928984 0.000515478 -0.000832386 0.002473462 -0.001925654 0.000745780 0.000467315 0.001262093 -0.000302879 -0.000163494 -0.000115660 -0.002594405 -0.001713117 0.000151580 0.008053261 0.002630331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558701460148 -936.558701973223 -0.000000513074 -936.558701971466 0.000000001757 -936.558701979670 -0.000000008205 -936.558701979742 -0.000000000072 -936.558701980 5 9.335194709907e+02 -4.118901848822e+03 1.299226730370e+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) PT44044.500S Fri May 5 11:22:24 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 0.941743 -0.415240 -0.411658 -0.429116 -0.959422 0.565571 0.599146 0.318097 0.299385 -0.848906 0.429830 -0.764214 0.437456 0.453263 0.324514 -0.634314 0.342995 -0.680216 0.395688 -0.649021 0.378163 0.291116 -0.669718 0.297379 0.379015 -0.775555 0.445541 0.338479 -0.00000 -24.65876 -24.65764 -24.65034 -19.16308 -19.14151 -19.13565 -19.13203 -19.12715 -19.12656 -19.12450 -19.12398 -6.87474 -1.21282 -1.17061 -1.16637 -1.06405 -1.03381 -1.02678 -1.02531 -1.01769 -1.00904 -1.00570 -1.00286 -0.60028 -0.57876 -0.55404 -0.54944 -0.54722 -0.54073 -0.53748 -0.53288 -0.52664 -0.52293 -0.51280 -0.50397 -0.44705 -0.43475 -0.43304 -0.42823 -0.42388 -0.41209 -0.41051 -0.40365 -0.39924 -0.39756 -0.38943 -0.38126 -0.37932 -0.37163 -0.33828 -0.33563 -0.33210 -0.33044 -0.32563 -0.32393 -0.32241 -0.00484 0.01700 0.02658 0.03183 0.05762 0.06975 0.07505 0.08497 0.09337 0.10647 0.11303 0.12333 0.13334 0.13476 0.13848 0.14467 0.14979 0.15773 0.16141 0.16601 0.17356 0.17735 0.18002 0.18926 0.19303 0.20165 0.21151 0.21574 0.21754 0.22797 0.23229 0.23408 0.23991 0.24538 0.25111 0.25733 0.26021 0.26410 0.27154 0.27280 0.27615 0.27913 0.28534 0.28985 0.29232 0.29669 0.29885 0.30291 0.31182 0.32077 0.32319 0.34268 0.34741 0.35560 0.37036 0.38041 0.38875 0.40077 0.41083 0.42501 0.45492 0.46126 0.46535 0.47650 0.48648 0.50559 0.51074 0.51603 0.52677 0.53568 0.54136 0.55273 0.55850 0.56731 0.57889 0.58296 0.59086 0.59973 0.60470 0.61956 0.63878 0.64484 0.66201 0.66774 0.68115 0.70490 0.71846 0.77139 0.91839 0.94193 0.96375 0.97308 0.97963 0.98598 0.99458 0.99988 1.00535 1.01872 1.02003 1.03085 1.03913 1.05304 1.06906 1.07111 1.07940 1.09161 1.09618 1.10250 1.11053 1.12024 1.13043 1.15044 1.16429 1.17149 1.22925 1.24831 1.25645 1.27139 1.27868 1.28806 1.29316 1.30551 1.31563 1.32221 1.33676 1.34210 1.34992 1.35324 1.36495 1.37535 1.38122 1.39470 1.40098 1.40949 1.41994 1.42764 1.44077 1.45996 1.47183 1.47964 1.49219 1.49936 1.50177 1.50991 1.52809 1.54413 1.58032 1.59106 1.59707 1.60671 1.61074 1.61920 1.64550 1.66450 1.67346 1.70775 1.71772 1.74070 1.75005 1.75570 1.77744 1.80918 1.84852 1.85770 1.88710 1.98689 1.99944 2.01433 2.02303 2.03838 2.04698 2.06997 2.11619 2.13389 2.20608 2.22411 2.23588 2.26867 2.28652 2.30945 2.31931 2.34028 2.36114 2.38006 2.38817 2.41418 2.42901 2.44524 2.56633 2.57133 2.61605 2.64901 2.66667 2.67297 2.69179 2.70546 2.73637 2.74079 2.76035 2.79027 2.81205 2.84186 2.88020 2.92440 3.07458 3.07788 3.08895 3.09640 3.10595 3.11742 3.12490 3.13071 3.13734 3.14726 3.17156 3.17316 3.18898 3.22531 3.23813 3.28399 3.30161 3.30849 3.31990 3.33390 3.34190 3.36198 3.37716 3.46211 3.62168 3.67748 3.69173 3.70299 3.71663 3.73152 3.73703 3.77778 3.79567 3.79806 3.80983 3.82105 3.82662 3.83303 3.87931 3.88194 3.90098 3.91402 3.91570 3.93060 3.93459 3.94236 3.94592 3.95743 3.96922 4.08209 4.23209 4.24823 4.39114 4.64653 4.65660 4.98486 5.00220 5.01353 5.02524 5.04029 5.04906 5.05649 5.09440 5.35059 5.37828 5.39661 5.40993 5.43837 5.44774 5.47845 5.56298 5.64198 5.64275 5.65896 5.66292 5.67020 5.68434 5.74229 5.80149 6.31559 6.32488 6.35279 6.40049 6.42443 6.45833 6.48512 6.63969 6.65709 14.55391 49.87117 49.87555 49.90888 49.91320 49.92062 49.93880 49.94928 49.97048 66.82401 66.83947 66.84364 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 1.037168 -0.410518 -0.452503 -0.451245 -0.898432 0.549115 0.587938 0.325802 0.307437 -0.842382 0.417272 -0.729353 0.391727 0.458876 0.327390 -0.661047 0.348088 -0.670818 0.362471 -0.628459 0.368880 0.282190 -0.736594 0.321916 0.404145 -0.767964 0.403086 0.355812 -0.00000 -1.97714582e+00 2.53447553e-01 -2.28507901e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0254 0.6442 -0.0581 5.0669 -62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8185 13.4779 -3.5481 -9.9298 9.3314 2.5715 -1.8185 -9.2410 60.4151 6.2287 -57.6840 -62.5190 -1.2686 -19.6623 -34.5303 -1.1527 0.4965 -1452.0242 -1008.9496 -811.9535 119.9902 94.5219 -31.4885 5.9639 -80.1493 0.9001 -512.3141 -395.5876 -337.1202 -14.9903 35.5588 40.7468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.558702 8.031E-9 1.663E-5 -1.3454621,-6.3447625,7.6902246,-2.9212579,-6.0700975,6.2102799 C01 [X(B1F3H16O8)] -0.0813513 -1.1840622 -1.6016373 -0.000030992 0.000064890 0.000073122 -0.000022455 -0.000023583 -0.000020847 0.000003050 -0.000012224 0.000004858 0.000021399 -0.000002302 -0.000036076 -0.000000029 -0.000010865 0.000006605 -0.000012751 -0.000002729 -0.000011831 0.000009605 0.000002286 -0.000005949 0.000001229 0.000018370 0.000010420 -0.000000405 0.000001866 -0.000002704 -0.000001937 -0.000015237 -0.000010740 0.000011163 -0.000011583 -0.000009111 -0.000006773 -0.000009818 0.000014131 0.000024548 -0.000012295 0.000002553 0.000008827 0.000011792 0.000011826 -0.000009454 -0.000013305 0.000005374 0.000017471 -0.000008767 -0.000028072 -0.000002883 0.000025078 0.000004923 -0.000005486 -0.000011248 0.000016784 -0.000005139 0.000013581 0.000002534 -0.000021440 -0.000008370 -0.000014256 -0.000002254 -0.000009944 0.000002952 -0.000004153 -0.000011246 0.000015845 -0.000003150 -0.000000703 -0.000015356 0.000015001 0.000022391 -0.000003710 0.000005657 0.000016732 -0.000011386 -0.000005985 0.000005850 0.000003126 0.000005933 0.000000061 -0.000000994 0.000011404 -0.000018676 -0.000004020 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:1.2257,1.235,.3418;2.0045,2.1847,1.0005;-.0137,1.8225,-.0346;1.8789,.7574,-.8119;1.0108,.082,1.2549;.5422,.3237,2.1268;.5107,-.7627,.867;1.1867,-.1199,-2.2955;-1.2412,1.2309,-1.4519;-.2233,-1.9481,.5094;-1.1444,-1.6687,.3034;-.3604,.6104,3.3723;-1.181,.8706,2.8879;.1145,-2.394,-.3036;-.0668,1.4074,3.833;.66,-.6203,-2.9419;1.0441,-.418,-3.8047;-1.6979,.6516,-2.0812;-.9647,.1605,-2.5038;-2.3764,1.296,1.655;-2.6011,.4853,1.153;-1.7314,1.7382,1.0833;.6331,-3.1279,-1.8067;1.529,-3.4784,-1.7284;.7215,-2.299,-2.3244;-2.6863,-.8965,-.0637;-2.4406,-.407,-.8852;-3.4784,-1.4069,-.2719; Gaussian 16 GINC-CIBELES2-091 LAMSABHI Optimization 8h2O-BF3/ CONF31 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:1.2257,1.235,.3418;2.0045,2.1847,1.0005;-.0137,1.8225,-.0346;1.8789,.7574,-.8119;1.0108,.082,1.2549;.5422,.3237,2.1268;.5107,-.7627,.867;1.1867,-.1199,-2.2955;-1.2412,1.2309,-1.4519;-.2233,-1.9481,.5094;-1.1444,-1.6687,.3034;-.3604,.6104,3.3723;-1.181,.8706,2.8879;.1145,-2.394,-.3036;-.0668,1.4074,3.833;.66,-.6203,-2.9419;1.0441,-.418,-3.8047;-1.6979,.6516,-2.0812;-.9647,.1605,-2.5038;-2.3764,1.296,1.655;-2.6011,.4853,1.153;-1.7314,1.7382,1.0833;.6331,-3.1279,-1.8067;1.529,-3.4784,-1.7284;.7215,-2.299,-2.3244;-2.6863,-.8965,-.0637;-2.4406,-.407,-.8852;-3.4784,-1.4069,-.2719; Optimization 8h2O-BF3/ CONF31 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/CONF31/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 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3937 1.4223 1.4092 1.4864 1.0189 1.0554 1.5646 1.4394 0.9724 0.9696 0.9844 0.9869 1.7631 0.9878 0.9662 1.7691 1.7513 0.9658 1.8551 1.7898 0.9784 1.7614 0.9797 0.9688 1.8431 0.9652 0.9813 0.9874 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.3025 111.0284 108.6039 109.0996 110.9188 107.8849 114.0893 117.6124 106.6422 107.1881 113.7158 106.0252 97.8835 110.8228 105.6026 105.704 95.784 103.5743 118.1011 119.4108 110.083 103.1386 96.7235 107.9148 108.2475 94.078 103.1841 110.9394 97.2088 105.4142 98.6574 99.9464 122.079 99.5617 125.2333 106.6723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 16 20 16 18 5 5 10 12 10 16 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 18 26 23 26 12 10 26 20 23 18 26 23 26 9 8 1 1 1 1 1 1 1 9 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.2381 170.4991 165.4496 179.2454 165.8205 167.158 169.126 165.7986 173.6485 180.5434 180.6257 176.7985 184.1922 180.0237 186.2409 170.4976 176.5524 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 59.4889 -174.5031 -60.6474 65.3607 179.9176 -54.0744 -63.2765 55.1703 65.664 -175.8892 61.9151 -47.6792 -66.811 -176.4053 65.712 -43.8216 -178.0793 72.387 -32.1073 68.5086 -174.2959 -151.8085 -51.1927 66.0029 64.0728 -39.5843 175.5015 71.8444 3.4773 -94.8624 -105.5337 156.1266 108.3657 10.026 50.6632 -61.2337 168.9151 57.0182 -48.8911 -160.788 -73.198 25.7303 157.3983 31.1881 130.1164 -98.2156 -21.2913 -122.0161 121.08 74.3264 -26.3984 -143.3022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00091 0.00111 0.00147 0.00178 0.00236 0.00266 0.00354 0.00407 0.00480 0.00485 0.00562 0.00570 0.00645 0.00701 0.00793 0.00800 0.00856 0.00912 0.00981 0.01040 0.01130 0.01180 0.01207 0.01303 0.01359 0.01376 0.01413 0.01493 0.01600 0.01693 0.01742 0.01910 0.01952 0.02114 0.02261 0.02444 0.02633 0.03242 0.03308 0.03557 0.04216 0.04669 0.05326 0.05542 0.05720 0.06404 0.06646 0.06709 0.07236 0.08327 0.09667 0.11335 0.13154 0.14640 0.18997 0.20353 0.27510 0.28731 0.29409 0.34561 0.36380 0.39318 0.41914 0.43153 0.43926 0.44827 0.46281 0.46616 0.47418 0.49057 0.50460 0.51018 0.52346 0.52525 0.52668 0.52759 0.81529 Angle between quadratic step and forces= 69.02 degrees. 1 2 3 0.00121049 0.00000136 0.00000000 0.00000092 0.00000053 0.00000053 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 R29 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 A50 A51 A52 A53 A54 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63370 2.68776 2.66292 2.80888 1.92551 1.99451 2.95675 2.72002 1.83753 1.83227 1.86021 1.86494 3.33177 1.86676 1.82583 3.34318 3.30939 1.82511 3.50564 3.38215 1.84899 3.32857 1.85130 1.83078 3.48292 1.82396 1.85438 1.86584 1.82361 1.90769 1.93781 1.89550 1.90415 1.93590 1.88295 1.99123 2.05272 1.86126 1.87079 1.98471 1.85049 1.70839 1.93422 1.84311 1.84488 1.67175 1.80771 2.06125 2.08411 1.92131 1.80011 1.68814 1.88347 1.88927 1.64197 1.80090 1.93626 1.69661 1.83982 1.72190 1.74439 2.13068 1.73768 2.18573 1.86178 3.03963 3.26792 2.97577 2.88764 3.12842 2.89411 2.91746 2.95180 2.89373 3.03074 3.15108 3.15251 3.08572 3.21476 3.14201 3.25052 2.97574 3.08142 1.03828 -3.04565 -1.05850 1.14076 3.14015 -0.94378 -1.10438 0.96290 1.14605 -3.06985 1.08062 -0.83216 -1.16607 -3.07885 1.14689 -0.76483 -3.10807 1.26339 -0.56038 1.19570 -3.04204 -2.64956 -0.89348 1.15197 1.11828 -0.69088 3.06308 1.25392 0.06069 -1.65566 -1.84191 2.72492 1.89134 0.17499 0.88424 -1.06873 2.94812 0.99516 -0.85331 -2.80628 -1.27755 0.44908 2.74712 0.54433 2.27096 -1.71419 -0.37160 -2.12958 2.11325 1.29724 -0.46074 -2.50110 -0.00004 -0.00001 0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00005 0.00025 0.00003 -0.00004 -0.00003 0.00015 0.00020 0.00003 0.00001 0.00002 -0.00003 0.00012 -0.00010 -0.00000 0.00120 0.00033 -0.00002 0.00119 -0.00040 -0.00006 -0.00067 -0.00004 -0.00000 0.00019 0.00001 0.00002 0.00004 -0.00000 0.00009 -0.00008 0.00011 -0.00007 0.00002 -0.00007 -0.00004 0.00012 0.00003 -0.00047 -0.00023 -0.00008 -0.00004 0.00028 0.00001 0.00003 -0.00091 0.00013 0.00042 0.00229 -0.00246 0.00000 0.00027 0.00163 -0.00091 -0.00072 0.00002 -0.00197 0.00077 -0.00020 0.00156 -0.00108 -0.00221 0.00004 0.00146 -0.00004 0.00036 0.00019 -0.00035 0.00018 0.00030 -0.00074 -0.00055 -0.00018 0.00033 0.00023 0.00013 -0.00004 -0.00052 -0.00025 -0.00035 -0.00037 0.00102 -0.00029 0.00040 0.00052 0.00020 0.00032 0.00032 0.00044 -0.00078 -0.00135 -0.00077 -0.00135 -0.00110 -0.00124 -0.00141 -0.00155 0.00069 0.00102 0.00009 0.00042 0.00078 0.00091 -0.00122 0.00142 0.00155 -0.00058 0.00074 0.00098 0.00106 0.00129 0.00188 0.00155 0.00253 0.00219 0.00130 0.00096 -0.00207 -0.00021 -0.00089 0.00098 -0.00048 0.00139 -0.00067 0.00087 0.00259 -0.00036 0.00118 0.00290 -0.00065 0.00028 -0.00059 -0.00160 -0.00067 -0.00154 -0.00021 -0.00005 0.00025 0.00003 -0.00004 -0.00003 0.00015 0.00020 0.00003 0.00001 0.00002 -0.00003 0.00012 -0.00010 -0.00000 0.00120 0.00033 -0.00002 0.00119 -0.00040 -0.00006 -0.00067 -0.00004 -0.00000 0.00019 0.00001 0.00002 0.00004 -0.00000 0.00009 -0.00008 0.00011 -0.00007 0.00002 -0.00007 -0.00004 0.00012 0.00003 -0.00047 -0.00023 -0.00008 -0.00004 0.00028 0.00001 0.00003 -0.00091 0.00013 0.00042 0.00229 -0.00246 0.00000 0.00028 0.00163 -0.00091 -0.00072 0.00002 -0.00197 0.00077 -0.00020 0.00156 -0.00108 -0.00222 0.00005 0.00146 -0.00004 0.00036 0.00019 -0.00035 0.00018 0.00030 -0.00074 -0.00055 -0.00018 0.00033 0.00023 0.00013 -0.00004 -0.00052 -0.00025 -0.00035 -0.00037 0.00102 -0.00029 0.00040 0.00052 0.00020 0.00032 0.00032 0.00044 -0.00078 -0.00135 -0.00077 -0.00135 -0.00110 -0.00124 -0.00141 -0.00155 0.00069 0.00102 0.00009 0.00042 0.00078 0.00091 -0.00121 0.00142 0.00155 -0.00058 0.00074 0.00098 0.00106 0.00129 0.00188 0.00155 0.00253 0.00219 0.00130 0.00096 -0.00207 -0.00021 -0.00089 0.00098 -0.00048 0.00139 -0.00067 0.00087 0.00259 -0.00036 0.00118 0.00291 -0.00065 0.00028 -0.00059 -0.00160 -0.00067 -0.00154 2.63349 2.68771 2.66317 2.80891 1.92547 1.99448 2.95690 2.72022 1.83756 1.83228 1.86022 1.86491 3.33189 1.86665 1.82583 3.34438 3.30972 1.82510 3.50683 3.38175 1.84893 3.32790 1.85126 1.83077 3.48311 1.82397 1.85439 1.86588 1.82361 1.90778 1.93773 1.89560 1.90407 1.93592 1.88288 1.99120 2.05284 1.86129 1.87032 1.98448 1.85041 1.70835 1.93450 1.84312 1.84491 1.67084 1.80784 2.06167 2.08640 1.91885 1.80011 1.68842 1.88510 1.88836 1.64125 1.80092 1.93429 1.69738 1.83962 1.72346 1.74331 2.12846 1.73772 2.18719 1.86175 3.03999 3.26811 2.97542 2.88782 3.12873 2.89338 2.91690 2.95162 2.89406 3.03096 3.15120 3.15247 3.08519 3.21451 3.14166 3.25015 2.97676 3.08113 1.03868 -3.04513 -1.05830 1.14108 3.14047 -0.94333 -1.10516 0.96155 1.14528 -3.07119 1.07952 -0.83340 -1.16748 -3.08040 1.14759 -0.76381 -3.10798 1.26381 -0.55960 1.19661 -3.04325 -2.64814 -0.89193 1.15139 1.11902 -0.68990 3.06414 1.25522 0.06257 -1.65412 -1.83938 2.72711 1.89264 0.17595 0.88217 -1.06894 2.94724 0.99613 -0.85379 -2.80489 -1.27822 0.44994 2.74971 0.54398 2.27214 -1.71128 -0.37226 -2.12930 2.11266 1.29564 -0.46141 -2.50264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.003749 0.001210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.809138e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.6158491096 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) -0.0302678564 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393696 0.000000 1.422301 2.296915 0.000000 1.409157 2.310315 2.306575 0.000000 1.486397 2.339559 2.396242 2.341283 0.000000 2.117537 2.621134 2.688384 3.257462 1.018938 0.000000 2.185773 3.306972 2.787656 2.646027 1.055449 1.663792 0.000000 2.965258 4.104124 3.213329 1.857440 3.560528 4.491025 3.297232 0.000000 3.050077 4.178357 1.966077 3.220036 3.703863 4.100127 3.524348 2.903600 0.000000 3.501333 4.720567 3.815367 3.672173 2.489938 2.891830 1.439373 3.632877 3.871549 0.000000 3.748397 5.025005 3.685310 4.033685 2.935227 3.184255 1.969316 3.819285 3.390912 0.984378 0.000000 3.477015 3.700877 3.632695 4.748005 2.577355 1.564642 2.986738 5.920389 4.943067 3.841963 3.902278 0.000000 3.522441 3.928953 3.287823 4.802534 2.844778 1.961615 3.100571 5.784018 4.355141 3.810427 3.623472 0.987844 0.000000 3.849708 5.122152 4.226959 3.647278 3.059811 3.670863 2.046553 3.207560 4.036866 0.986884 1.574581 4.771161 4.745680 0.000000 3.726792 3.594157 3.890227 5.077754 3.092666 2.111021 3.720171 6.439170 5.416715 4.725412 4.804383 0.966189 1.556527 5.620882 0.000000 3.813760 5.021763 3.856610 2.814374 4.269620 5.157237 3.814522 0.972380 3.043308 3.801971 3.858373 6.513466 6.292765 3.225550 7.109109 0.000000 4.467486 5.548500 4.511289 3.321922 5.084347 5.998720 4.714669 1.544894 3.671054 4.749626 4.819737 7.385058 7.169509 4.126284 7.930970 0.965809 0.000000 3.841662 5.055171 2.897554 3.796771 4.334857 4.778357 3.945864 2.993628 0.969596 3.955227 3.372852 5.615229 5.000642 3.964844 6.181339 2.813967 3.410685 0.000000 3.748352 5.019379 3.124700 3.362313 4.247028 4.872428 3.793663 2.179571 1.526028 3.751735 3.355391 5.924243 5.442580 3.539928 6.520477 1.855107 2.462128 0.978444 0.000000 3.834523 4.517845 2.952065 4.948075 3.620410 3.112307 3.632437 5.505200 3.308485 4.058602 3.483449 2.735594 1.769134 4.863814 3.176520 5.833015 6.666760 3.851581 4.536333 0.000000 3.983052 4.911543 3.145395 4.899544 3.635830 3.294699 3.364935 5.158106 3.031674 3.462592 2.735640 3.156243 2.274853 4.217410 3.802013 5.350320 6.219485 3.362044 4.019429 0.979664 0.000000 3.089872 3.763382 2.051161 4.193761 3.208166 2.873882 3.365754 4.835706 2.631522 4.023993 3.544060 2.896755 2.076582 4.733483 3.231285 5.242496 6.020333 3.345984 3.993053 0.968807 1.526851 0.000000 4.899195 6.163192 5.297655 4.199747 4.451921 5.233954 3.571858 3.097343 4.757955 2.736748 3.121045 6.464063 6.427936 1.751252 7.270825 2.752760 3.391885 4.448980 3.721914 6.372707 5.681115 6.133686 0.000000 5.156852 6.304194 5.774741 4.347923 4.673819 5.503801 3.892048 3.423132 5.470596 3.228016 3.814420 6.804774 6.896947 2.281808 7.572723 3.224304 3.729893 5.252955 4.478957 7.035198 6.408646 6.763752 0.965196 0.000000 4.455555 5.727532 4.771845 3.601280 4.308643 5.169537 3.548246 2.228379 4.132054 3.007727 3.283910 6.487514 6.390172 2.112136 7.229978 1.789755 2.415303 3.823455 2.987445 6.193313 5.557403 5.824819 0.981294 1.548558 0.000000 4.473416 5.712279 3.812708 4.912888 4.045367 4.087857 3.332448 4.536972 2.922572 2.738763 1.763097 4.414392 3.755054 3.185081 5.230083 4.422503 5.304693 2.728323 3.167865 2.803031 1.843080 3.028098 4.362975 5.215933 4.323332 0.000000 4.200426 5.480156 3.403565 4.474310 4.090451 4.301587 3.450691 3.902370 2.107740 3.039157 2.164432 4.846560 4.177956 3.288623 5.584680 3.726859 4.546022 1.761405 2.262779 3.058957 2.230784 2.996707 4.207123 5.089371 3.956001 0.987362 0.000000 5.429970 6.676886 4.742304 5.803138 4.970018 4.991408 4.198253 5.245376 3.654506 3.391049 2.418048 5.203078 4.522103 3.726196 6.034013 4.987400 5.823312 3.268156 3.708981 3.497569 2.525937 3.844553 4.713970 5.611248 4.758969 0.965012 1.566159 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:.8235,-1.5517,-.1775;1.8361,-2.5074,-.2382;.9457,-.6664,-1.284;-.4477,-2.1589,-.2111;.9435,-.8146,1.1076;1.835,-.3371,1.2315;.19,-.1135,1.3417;-2.1052,-1.4304,-.6254;-.4528,.4671,-2.0746;-.7111,.9277,1.7608;-.6482,1.6516,1.0967;3.0947,.5812,1.3658;2.9097,1.1778,.6005;-1.6585,.6513,1.7736;3.8981,.0987,1.1308;-2.8755,-.8634,-.801;-3.5028,-1.4168,-1.2838;-1.2591,.9995,-2.1556;-1.943,.4309,-1.7479;2.2325,1.9528,-.8385;1.3817,2.3704,-.5904;1.9583,1.1169,-1.2443;-3.3503,.2069,1.6904;-3.5563,-.4877,2.3282;-3.3171,-.2415,.8181;-.3897,2.7534,-.2552;-.8102,2.2336,-.9817;-.7834,3.634,-.2811; 0.6170008 0.4710341 0.3929698 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= 1.38D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558701979752 -936.558701980 1 9.335194444521e+02 -4.118901863038e+03 1.299226771125e+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= 870000000 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= 4.03D+01 1.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.76D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.10D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.48D-05 9.30D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.65D-07 3.19D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.02D-10 1.01D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.78D-13 3.36D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.95D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.653 0.085 104.409 -0.185 -0.106 100.557 102.986 -0.587 99.050 -0.177 -0.274 93.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7777.400S Fri May 5 11:38:37 2023 -24.65876 -24.65764 -24.65034 -19.16308 -19.14151 -19.13565 -19.13203 -19.12714 -19.12656 -19.12450 -19.12398 -6.87474 -1.21282 -1.17061 -1.16637 -1.06405 -1.03381 -1.02677 -1.02531 -1.01769 -1.00904 -1.00570 -1.00286 -0.60028 -0.57876 -0.55404 -0.54944 -0.54722 -0.54073 -0.53748 -0.53288 -0.52664 -0.52293 -0.51280 -0.50397 -0.44705 -0.43475 -0.43304 -0.42823 -0.42388 -0.41209 -0.41051 -0.40365 -0.39924 -0.39756 -0.38943 -0.38126 -0.37932 -0.37163 -0.33828 -0.33563 -0.33210 -0.33044 -0.32563 -0.32393 -0.32241 -0.00484 0.01700 0.02658 0.03183 0.05762 0.06975 0.07505 0.08497 0.09337 0.10647 0.11303 0.12333 0.13334 0.13476 0.13848 0.14467 0.14979 0.15773 0.16141 0.16601 0.17356 0.17735 0.18002 0.18926 0.19303 0.20165 0.21151 0.21574 0.21754 0.22797 0.23229 0.23408 0.23991 0.24538 0.25111 0.25733 0.26021 0.26410 0.27154 0.27280 0.27615 0.27913 0.28534 0.28985 0.29232 0.29669 0.29885 0.30291 0.31182 0.32077 0.32319 0.34268 0.34741 0.35560 0.37036 0.38041 0.38875 0.40077 0.41083 0.42501 0.45492 0.46126 0.46535 0.47650 0.48648 0.50559 0.51074 0.51603 0.52677 0.53568 0.54136 0.55273 0.55850 0.56731 0.57889 0.58296 0.59086 0.59973 0.60470 0.61956 0.63878 0.64484 0.66201 0.66774 0.68115 0.70490 0.71846 0.77139 0.91839 0.94193 0.96375 0.97308 0.97963 0.98598 0.99458 0.99988 1.00535 1.01872 1.02003 1.03085 1.03913 1.05304 1.06906 1.07111 1.07940 1.09161 1.09618 1.10250 1.11053 1.12024 1.13043 1.15044 1.16429 1.17149 1.22925 1.24831 1.25645 1.27139 1.27868 1.28806 1.29316 1.30551 1.31563 1.32221 1.33676 1.34210 1.34992 1.35324 1.36495 1.37535 1.38122 1.39470 1.40098 1.40949 1.41994 1.42764 1.44077 1.45996 1.47183 1.47964 1.49219 1.49936 1.50177 1.50991 1.52809 1.54413 1.58032 1.59106 1.59707 1.60671 1.61074 1.61920 1.64550 1.66450 1.67346 1.70775 1.71772 1.74070 1.75005 1.75570 1.77744 1.80918 1.84852 1.85770 1.88711 1.98689 1.99944 2.01433 2.02303 2.03838 2.04698 2.06997 2.11619 2.13389 2.20608 2.22411 2.23588 2.26867 2.28652 2.30945 2.31931 2.34028 2.36114 2.38006 2.38817 2.41418 2.42901 2.44524 2.56633 2.57133 2.61605 2.64901 2.66667 2.67297 2.69179 2.70546 2.73637 2.74079 2.76035 2.79027 2.81205 2.84186 2.88020 2.92440 3.07458 3.07788 3.08895 3.09640 3.10595 3.11742 3.12490 3.13071 3.13734 3.14726 3.17156 3.17316 3.18898 3.22531 3.23813 3.28399 3.30161 3.30849 3.31990 3.33390 3.34190 3.36198 3.37716 3.46211 3.62168 3.67748 3.69173 3.70299 3.71663 3.73152 3.73703 3.77778 3.79567 3.79806 3.80983 3.82105 3.82662 3.83303 3.87931 3.88194 3.90098 3.91402 3.91570 3.93060 3.93459 3.94236 3.94592 3.95743 3.96922 4.08209 4.23209 4.24823 4.39114 4.64653 4.65660 4.98486 5.00220 5.01353 5.02524 5.04029 5.04906 5.05649 5.09440 5.35059 5.37828 5.39661 5.40993 5.43837 5.44774 5.47845 5.56298 5.64198 5.64275 5.65896 5.66292 5.67020 5.68434 5.74229 5.80149 6.31559 6.32488 6.35279 6.40049 6.42443 6.45833 6.48512 6.63970 6.65709 14.55391 49.87117 49.87555 49.90888 49.91320 49.92062 49.93880 49.94928 49.97048 66.82401 66.83947 66.84364 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 1.037168 -0.410518 -0.452503 -0.451245 -0.898432 0.549115 0.587938 0.325802 0.307438 -0.842382 0.417271 -0.729351 0.391726 0.458875 0.327389 -0.661047 0.348088 -0.670819 0.362472 -0.628459 0.368880 0.282190 -0.736593 0.321916 0.404145 -0.767962 0.403086 0.355812 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 1.037168 -0.410518 -0.452503 -0.451245 0.238621 0.033765 -0.010236 0.012843 -0.000909 0.022611 -0.010533 -0.009065 -0.00000 -1.97714573e+00 2.53448276e-01 -2.28491320e-02 1.09653011e+02 8.48990769e-02 1.04408588e+02 -1.84838436e-01 -1.05984028e-01 1.00557335e+02 -15.2019 -0.0004 0.0009 0.0009 8.0280 11.2604 35.1416 41.8473 48.4149 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 33.8550 41.7612 48.3428 51.0664 62.5600 68.0117 70.6699 89.8202 105.5964 110.4418 125.7850 146.8971 164.5203 179.0353 185.0606 212.8872 220.1025 228.1206 235.8562 247.8630 266.6289 280.9416 283.6775 303.3169 323.4870 325.7174 348.6027 363.7959 372.1287 388.5671 410.0662 423.8784 453.1734 488.4595 498.2894 505.9172 512.3397 532.2018 555.8933 631.5035 647.8383 655.9437 703.5653 740.7303 749.1008 785.8611 841.0815 854.6118 935.5861 975.5553 1019.8791 1085.7269 1214.3818 1277.6316 1584.4805 1599.7783 1616.0341 1620.2147 1645.1530 1648.3281 1652.9261 1740.0249 2111.0943 2752.0960 3331.4076 3341.5909 3348.3552 3416.8438 3473.6353 3521.3091 3542.2903 3682.5950 3746.2552 3766.0492 3815.9681 3829.0926 3831.4589 3833.2594 6.7710 6.0549 6.6381 6.4764 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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/ CONF31 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 56 949.6158491096 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) -0.0302678564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393696 0.000000 1.422301 2.296915 0.000000 1.409157 2.310315 2.306575 0.000000 1.486397 2.339559 2.396242 2.341283 0.000000 2.117537 2.621134 2.688384 3.257462 1.018938 0.000000 2.185773 3.306972 2.787656 2.646027 1.055449 1.663792 0.000000 2.965258 4.104124 3.213329 1.857440 3.560528 4.491025 3.297232 0.000000 3.050077 4.178357 1.966077 3.220036 3.703863 4.100127 3.524348 2.903600 0.000000 3.501333 4.720567 3.815367 3.672173 2.489938 2.891830 1.439373 3.632877 3.871549 0.000000 3.748397 5.025005 3.685310 4.033685 2.935227 3.184255 1.969316 3.819285 3.390912 0.984378 0.000000 3.477015 3.700877 3.632695 4.748005 2.577355 1.564642 2.986738 5.920389 4.943067 3.841963 3.902278 0.000000 3.522441 3.928953 3.287823 4.802534 2.844778 1.961615 3.100571 5.784018 4.355141 3.810427 3.623472 0.987844 0.000000 3.849708 5.122152 4.226959 3.647278 3.059811 3.670863 2.046553 3.207560 4.036866 0.986884 1.574581 4.771161 4.745680 0.000000 3.726792 3.594157 3.890227 5.077754 3.092666 2.111021 3.720171 6.439170 5.416715 4.725412 4.804383 0.966189 1.556527 5.620882 0.000000 3.813760 5.021763 3.856610 2.814374 4.269620 5.157237 3.814522 0.972380 3.043308 3.801971 3.858373 6.513466 6.292765 3.225550 7.109109 0.000000 4.467486 5.548500 4.511289 3.321922 5.084347 5.998720 4.714669 1.544894 3.671054 4.749626 4.819737 7.385058 7.169509 4.126284 7.930970 0.965809 0.000000 3.841662 5.055171 2.897554 3.796771 4.334857 4.778357 3.945864 2.993628 0.969596 3.955227 3.372852 5.615229 5.000642 3.964844 6.181339 2.813967 3.410685 0.000000 3.748352 5.019379 3.124700 3.362313 4.247028 4.872428 3.793663 2.179571 1.526028 3.751735 3.355391 5.924243 5.442580 3.539928 6.520477 1.855107 2.462128 0.978444 0.000000 3.834523 4.517845 2.952065 4.948075 3.620410 3.112307 3.632437 5.505200 3.308485 4.058602 3.483449 2.735594 1.769134 4.863814 3.176520 5.833015 6.666760 3.851581 4.536333 0.000000 3.983052 4.911543 3.145395 4.899544 3.635830 3.294699 3.364935 5.158106 3.031674 3.462592 2.735640 3.156243 2.274853 4.217410 3.802013 5.350320 6.219485 3.362044 4.019429 0.979664 0.000000 3.089872 3.763382 2.051161 4.193761 3.208166 2.873882 3.365754 4.835706 2.631522 4.023993 3.544060 2.896755 2.076582 4.733483 3.231285 5.242496 6.020333 3.345984 3.993053 0.968807 1.526851 0.000000 4.899195 6.163192 5.297655 4.199747 4.451921 5.233954 3.571858 3.097343 4.757955 2.736748 3.121045 6.464063 6.427936 1.751252 7.270825 2.752760 3.391885 4.448980 3.721914 6.372707 5.681115 6.133686 0.000000 5.156852 6.304194 5.774741 4.347923 4.673819 5.503801 3.892048 3.423132 5.470596 3.228016 3.814420 6.804774 6.896947 2.281808 7.572723 3.224304 3.729893 5.252955 4.478957 7.035198 6.408646 6.763752 0.965196 0.000000 4.455555 5.727532 4.771845 3.601280 4.308643 5.169537 3.548246 2.228379 4.132054 3.007727 3.283910 6.487514 6.390172 2.112136 7.229978 1.789755 2.415303 3.823455 2.987445 6.193313 5.557403 5.824819 0.981294 1.548558 0.000000 4.473416 5.712279 3.812708 4.912888 4.045367 4.087857 3.332448 4.536972 2.922572 2.738763 1.763097 4.414392 3.755054 3.185081 5.230083 4.422503 5.304693 2.728323 3.167865 2.803031 1.843080 3.028098 4.362975 5.215933 4.323332 0.000000 4.200426 5.480156 3.403565 4.474310 4.090451 4.301587 3.450691 3.902370 2.107740 3.039157 2.164432 4.846560 4.177956 3.288623 5.584680 3.726859 4.546022 1.761405 2.262779 3.058957 2.230784 2.996707 4.207123 5.089371 3.956001 0.987362 0.000000 5.429970 6.676886 4.742304 5.803138 4.970018 4.991408 4.198253 5.245376 3.654506 3.391049 2.418048 5.203078 4.522103 3.726196 6.034013 4.987400 5.823312 3.268156 3.708981 3.497569 2.525937 3.844553 4.713970 5.611248 4.758969 0.965012 1.566159 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:.8235,-1.5517,-.1775;1.8361,-2.5074,-.2382;.9457,-.6664,-1.284;-.4477,-2.1589,-.2111;.9435,-.8146,1.1076;1.835,-.3371,1.2315;.19,-.1135,1.3417;-2.1052,-1.4304,-.6254;-.4528,.4671,-2.0746;-.7111,.9277,1.7608;-.6482,1.6516,1.0967;3.0947,.5812,1.3658;2.9097,1.1778,.6005;-1.6585,.6513,1.7736;3.8981,.0987,1.1308;-2.8755,-.8634,-.801;-3.5028,-1.4168,-1.2838;-1.2591,.9995,-2.1556;-1.943,.4309,-1.7479;2.2325,1.9528,-.8385;1.3817,2.3704,-.5904;1.9583,1.1169,-1.2443;-3.3503,.2069,1.6904;-3.5563,-.4877,2.3282;-3.3171,-.2415,.8181;-.3897,2.7534,-.2552;-.8102,2.2336,-.9817;-.7834,3.634,-.2811; 0.6170008 0.4710341 0.3929698 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= 1.38D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558701979773 -936.558701980 1 9.335194834615e+02 -4.118901873972e+03 1.299226743050e+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. PT111.300S Fri May 5 11:38:52 2023 -24.65876 -24.65764 -24.65034 -19.16307 -19.14151 -19.13565 -19.13203 -19.12715 -19.12656 -19.12450 -19.12398 -6.87474 -1.21282 -1.17061 -1.16637 -1.06405 -1.03381 -1.02678 -1.02531 -1.01769 -1.00904 -1.00570 -1.00286 -0.60028 -0.57876 -0.55404 -0.54944 -0.54722 -0.54073 -0.53748 -0.53288 -0.52664 -0.52293 -0.51280 -0.50397 -0.44705 -0.43475 -0.43304 -0.42823 -0.42388 -0.41209 -0.41051 -0.40365 -0.39924 -0.39756 -0.38943 -0.38126 -0.37932 -0.37163 -0.33828 -0.33563 -0.33210 -0.33044 -0.32563 -0.32393 -0.32241 -0.00484 0.01700 0.02658 0.03183 0.05762 0.06975 0.07505 0.08497 0.09337 0.10647 0.11303 0.12333 0.13334 0.13476 0.13848 0.14467 0.14979 0.15773 0.16141 0.16601 0.17356 0.17735 0.18002 0.18926 0.19303 0.20165 0.21151 0.21574 0.21754 0.22797 0.23229 0.23408 0.23991 0.24538 0.25111 0.25733 0.26021 0.26410 0.27154 0.27280 0.27615 0.27913 0.28534 0.28985 0.29232 0.29669 0.29885 0.30291 0.31182 0.32077 0.32319 0.34268 0.34741 0.35560 0.37036 0.38041 0.38875 0.40077 0.41083 0.42501 0.45492 0.46126 0.46535 0.47650 0.48648 0.50559 0.51074 0.51603 0.52677 0.53568 0.54136 0.55273 0.55850 0.56731 0.57889 0.58296 0.59086 0.59973 0.60470 0.61956 0.63878 0.64484 0.66201 0.66774 0.68115 0.70490 0.71846 0.77139 0.91839 0.94193 0.96375 0.97308 0.97963 0.98598 0.99458 0.99988 1.00535 1.01872 1.02003 1.03085 1.03913 1.05304 1.06906 1.07111 1.07940 1.09161 1.09618 1.10250 1.11053 1.12024 1.13043 1.15044 1.16429 1.17149 1.22925 1.24831 1.25645 1.27139 1.27868 1.28806 1.29316 1.30551 1.31563 1.32221 1.33676 1.34210 1.34992 1.35324 1.36495 1.37535 1.38122 1.39470 1.40098 1.40949 1.41994 1.42764 1.44077 1.45996 1.47183 1.47964 1.49219 1.49936 1.50177 1.50991 1.52809 1.54413 1.58032 1.59106 1.59707 1.60671 1.61074 1.61920 1.64550 1.66450 1.67346 1.70775 1.71772 1.74070 1.75005 1.75570 1.77744 1.80918 1.84852 1.85770 1.88710 1.98689 1.99944 2.01433 2.02303 2.03838 2.04698 2.06997 2.11619 2.13389 2.20608 2.22410 2.23588 2.26867 2.28652 2.30945 2.31931 2.34028 2.36114 2.38006 2.38817 2.41418 2.42901 2.44524 2.56633 2.57133 2.61605 2.64901 2.66667 2.67297 2.69179 2.70546 2.73637 2.74079 2.76035 2.79027 2.81205 2.84186 2.88020 2.92440 3.07458 3.07788 3.08895 3.09640 3.10595 3.11742 3.12490 3.13071 3.13734 3.14726 3.17156 3.17316 3.18898 3.22531 3.23813 3.28399 3.30161 3.30849 3.31990 3.33390 3.34190 3.36198 3.37716 3.46211 3.62168 3.67748 3.69173 3.70299 3.71663 3.73152 3.73703 3.77778 3.79567 3.79806 3.80983 3.82105 3.82662 3.83303 3.87931 3.88194 3.90098 3.91402 3.91570 3.93060 3.93459 3.94236 3.94592 3.95743 3.96922 4.08209 4.23209 4.24823 4.39114 4.64653 4.65660 4.98486 5.00220 5.01353 5.02524 5.04029 5.04906 5.05649 5.09440 5.35059 5.37828 5.39661 5.40993 5.43837 5.44774 5.47845 5.56298 5.64198 5.64275 5.65896 5.66292 5.67020 5.68434 5.74229 5.80149 6.31559 6.32488 6.35279 6.40049 6.42443 6.45833 6.48512 6.63969 6.65709 14.55391 49.87117 49.87555 49.90888 49.91320 49.92062 49.93880 49.94928 49.97048 66.82401 66.83947 66.84364 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 1.037168 -0.410518 -0.452503 -0.451245 -0.898431 0.549115 0.587938 0.325802 0.307437 -0.842383 0.417272 -0.729353 0.391727 0.458876 0.327390 -0.661047 0.348088 -0.670817 0.362471 -0.628459 0.368880 0.282190 -0.736594 0.321916 0.404145 -0.767965 0.403087 0.355813 -0.00000 -5.0254 0.6442 -0.0581 5.0669 -62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8186 13.4779 -3.5481 -9.9298 9.3314 2.5715 -1.8186 -9.2410 60.4151 6.2287 -57.6840 -62.5190 -1.2686 -19.6623 -34.5303 -1.1527 0.4965 -1452.0238 -1008.9493 -811.9535 119.9902 94.5218 -31.4885 5.9639 -80.1493 0.9001 -512.3140 -395.5876 -337.1201 -14.9903 35.5588 40.7468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.558702 RMSD=9.446e-09 Dipole=-0.0813517,-1.1840612,-1.6016389 Quadrupole=-1.3454567,-6.3447677,7.6902245,-2.9212596,-6.0700909,6.2102865 PG=C01 [X(B1F3H16O8)] 0 1.2257060765 1.2349637168 0.3417895332 0 2.0045370547 2.1846662661 1.0004817488 0 -0.0136727058 1.8224864812 -0.0346393868 0 1.8788927739 0.7574408343 -0.8119190628 0 1.0108316845 0.0819661873 1.2549166457 0 0.5422206588 0.3236637337 2.1268229373 0 0.510728824 -0.7626695835 0.8670240091 0 1.1866678463 -0.1199444893 -2.295530036 0 -1.2411816986 1.2308976306 -1.4519259516 0 -0.2232729718 -1.9480670987 0.5094356608 0 -1.1444185306 -1.6687432202 0.3033535976 0 -0.3603702988 0.6104328044 3.3722943809 0 -1.1810184603 0.8706412239 2.8878724647 0 0.1145488272 -2.3939587858 -0.303581024 0 -0.0668257601 1.4073605007 3.833009847 0 0.6600419777 -0.6203188703 -2.9419154128 0 1.0440723541 -0.4179780966 -3.8046818808 0 -1.6978778038 0.651580411 -2.0811609599 0 -0.9647281635 0.160471356 -2.503839293 0 -2.3764164985 1.2959851157 1.6550139736 0 -2.6011216834 0.4852833663 1.1530063322 0 -1.7313564764 1.7382478351 1.0832726642 0 0.6330579552 -3.1279455354 -1.8066765849 0 1.5289817061 -3.478367595 -1.7283922472 0 0.7215144802 -2.2990435239 -2.3243983176 0 -2.6863115666 -0.8965029073 -0.0636909784 0 -2.4406085086 -0.407027749 -0.8852311006 0 -3.4783927327 -1.4068877334 -0.2719301384 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:1.2257,1.235,.3418;2.0045,2.1847,1.0005;-.0137,1.8225,-.0346;1.8789,.7574,-.8119;1.0108,.082,1.2549;.5422,.3237,2.1268;.5107,-.7627,.867;1.1867,-.1199,-2.2955;-1.2412,1.2309,-1.4519;-.2233,-1.9481,.5094;-1.1444,-1.6687,.3034;-.3604,.6104,3.3723;-1.181,.8706,2.8879;.1145,-2.394,-.3036;-.0668,1.4074,3.833;.66,-.6203,-2.9419;1.0441,-.418,-3.8047;-1.6979,.6516,-2.0812;-.9647,.1605,-2.5038;-2.3764,1.296,1.655;-2.6011,.4853,1.153;-1.7314,1.7382,1.0833;.6331,-3.1279,-1.8067;1.529,-3.4784,-1.7284;.7215,-2.299,-2.3244;-2.6863,-.8965,-.0637;-2.4406,-.407,-.8852;-3.4784,-1.4069,-.2719; 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/ CONF31 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 56 949.6158491096 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) -0.0302678564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393696 0.000000 1.422301 2.296915 0.000000 1.409157 2.310315 2.306575 0.000000 1.486397 2.339559 2.396242 2.341283 0.000000 2.117537 2.621134 2.688384 3.257462 1.018938 0.000000 2.185773 3.306972 2.787656 2.646027 1.055449 1.663792 0.000000 2.965258 4.104124 3.213329 1.857440 3.560528 4.491025 3.297232 0.000000 3.050077 4.178357 1.966077 3.220036 3.703863 4.100127 3.524348 2.903600 0.000000 3.501333 4.720567 3.815367 3.672173 2.489938 2.891830 1.439373 3.632877 3.871549 0.000000 3.748397 5.025005 3.685310 4.033685 2.935227 3.184255 1.969316 3.819285 3.390912 0.984378 0.000000 3.477015 3.700877 3.632695 4.748005 2.577355 1.564642 2.986738 5.920389 4.943067 3.841963 3.902278 0.000000 3.522441 3.928953 3.287823 4.802534 2.844778 1.961615 3.100571 5.784018 4.355141 3.810427 3.623472 0.987844 0.000000 3.849708 5.122152 4.226959 3.647278 3.059811 3.670863 2.046553 3.207560 4.036866 0.986884 1.574581 4.771161 4.745680 0.000000 3.726792 3.594157 3.890227 5.077754 3.092666 2.111021 3.720171 6.439170 5.416715 4.725412 4.804383 0.966189 1.556527 5.620882 0.000000 3.813760 5.021763 3.856610 2.814374 4.269620 5.157237 3.814522 0.972380 3.043308 3.801971 3.858373 6.513466 6.292765 3.225550 7.109109 0.000000 4.467486 5.548500 4.511289 3.321922 5.084347 5.998720 4.714669 1.544894 3.671054 4.749626 4.819737 7.385058 7.169509 4.126284 7.930970 0.965809 0.000000 3.841662 5.055171 2.897554 3.796771 4.334857 4.778357 3.945864 2.993628 0.969596 3.955227 3.372852 5.615229 5.000642 3.964844 6.181339 2.813967 3.410685 0.000000 3.748352 5.019379 3.124700 3.362313 4.247028 4.872428 3.793663 2.179571 1.526028 3.751735 3.355391 5.924243 5.442580 3.539928 6.520477 1.855107 2.462128 0.978444 0.000000 3.834523 4.517845 2.952065 4.948075 3.620410 3.112307 3.632437 5.505200 3.308485 4.058602 3.483449 2.735594 1.769134 4.863814 3.176520 5.833015 6.666760 3.851581 4.536333 0.000000 3.983052 4.911543 3.145395 4.899544 3.635830 3.294699 3.364935 5.158106 3.031674 3.462592 2.735640 3.156243 2.274853 4.217410 3.802013 5.350320 6.219485 3.362044 4.019429 0.979664 0.000000 3.089872 3.763382 2.051161 4.193761 3.208166 2.873882 3.365754 4.835706 2.631522 4.023993 3.544060 2.896755 2.076582 4.733483 3.231285 5.242496 6.020333 3.345984 3.993053 0.968807 1.526851 0.000000 4.899195 6.163192 5.297655 4.199747 4.451921 5.233954 3.571858 3.097343 4.757955 2.736748 3.121045 6.464063 6.427936 1.751252 7.270825 2.752760 3.391885 4.448980 3.721914 6.372707 5.681115 6.133686 0.000000 5.156852 6.304194 5.774741 4.347923 4.673819 5.503801 3.892048 3.423132 5.470596 3.228016 3.814420 6.804774 6.896947 2.281808 7.572723 3.224304 3.729893 5.252955 4.478957 7.035198 6.408646 6.763752 0.965196 0.000000 4.455555 5.727532 4.771845 3.601280 4.308643 5.169537 3.548246 2.228379 4.132054 3.007727 3.283910 6.487514 6.390172 2.112136 7.229978 1.789755 2.415303 3.823455 2.987445 6.193313 5.557403 5.824819 0.981294 1.548558 0.000000 4.473416 5.712279 3.812708 4.912888 4.045367 4.087857 3.332448 4.536972 2.922572 2.738763 1.763097 4.414392 3.755054 3.185081 5.230083 4.422503 5.304693 2.728323 3.167865 2.803031 1.843080 3.028098 4.362975 5.215933 4.323332 0.000000 4.200426 5.480156 3.403565 4.474310 4.090451 4.301587 3.450691 3.902370 2.107740 3.039157 2.164432 4.846560 4.177956 3.288623 5.584680 3.726859 4.546022 1.761405 2.262779 3.058957 2.230784 2.996707 4.207123 5.089371 3.956001 0.987362 0.000000 5.429970 6.676886 4.742304 5.803138 4.970018 4.991408 4.198253 5.245376 3.654506 3.391049 2.418048 5.203078 4.522103 3.726196 6.034013 4.987400 5.823312 3.268156 3.708981 3.497569 2.525937 3.844553 4.713970 5.611248 4.758969 0.965012 1.566159 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:.8235,-1.5517,-.1775;1.8361,-2.5074,-.2382;.9457,-.6664,-1.284;-.4477,-2.1589,-.2111;.9435,-.8146,1.1076;1.835,-.3371,1.2315;.19,-.1135,1.3417;-2.1052,-1.4304,-.6254;-.4528,.4671,-2.0746;-.7111,.9277,1.7608;-.6482,1.6516,1.0967;3.0947,.5812,1.3658;2.9097,1.1778,.6005;-1.6585,.6513,1.7736;3.8981,.0987,1.1308;-2.8755,-.8634,-.801;-3.5028,-1.4168,-1.2838;-1.2591,.9995,-2.1556;-1.943,.4309,-1.7479;2.2325,1.9528,-.8385;1.3817,2.3704,-.5904;1.9583,1.1169,-1.2443;-3.3503,.2069,1.6904;-3.5563,-.4877,2.3282;-3.3171,-.2415,.8181;-.3897,2.7534,-.2552;-.8102,2.2336,-.9817;-.7834,3.634,-.2811; 0.6170008 0.4710341 0.3929698 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= 1.38D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558701979773 -936.558701980 1 9.335194834615e+02 -4.118901873972e+03 1.299226743050e+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 7.8229 158.49 0.0307 0.000 56 57 0.66660 56 58 0.15869 56 59 0.12960 -936.271217034 2 Singlet-A 7.8391 158.16 0.0434 0.000 55 57 0.67624 3 Singlet-A 7.9340 156.27 0.0572 0.000 54 57 0.64822 54 58 -0.21846 54 60 0.11481 4 Singlet-A 8.0378 154.25 0.0066 0.000 51 57 0.18880 51 58 -0.12632 53 57 0.63330 53 59 0.12855 5 Singlet-A 8.0989 153.09 0.0257 0.000 50 58 -0.10993 51 57 -0.19098 52 57 0.64629 6 Singlet-A 8.1363 152.38 0.1571 0.000 51 57 0.59034 51 58 -0.18947 52 57 0.20034 53 57 -0.21239 7 Singlet-A 8.2461 150.35 0.0688 0.000 50 57 0.64471 50 58 0.18640 52 58 -0.13510 8 Singlet-A 8.5881 144.37 0.0202 0.000 56 57 -0.17962 56 58 0.65841 9 Singlet-A 8.6551 143.25 0.0000 0.000 55 58 0.67669 10 Singlet-A 8.6755 142.91 0.0086 0.000 54 57 0.25085 54 58 0.60478 54 60 -0.16481 54 62 -0.10670 55 58 -0.10880 11 Singlet-A 8.8102 140.73 0.0040 0.000 49 57 -0.11682 50 57 0.19929 50 58 -0.14285 52 58 0.60723 53 58 0.12239 56 59 0.11031 12 Singlet-A 8.8320 140.38 0.0050 0.000 53 58 -0.11749 53 59 0.11763 56 57 -0.13059 56 59 0.61933 56 61 0.12222 13 Singlet-A 8.8448 140.18 0.0039 0.000 50 58 -0.14731 51 57 0.13703 51 58 0.13953 52 58 -0.18511 53 58 0.58283 55 59 0.15048 14 Singlet-A 8.8830 139.58 0.0277 0.000 53 58 -0.12208 55 57 -0.12666 55 59 0.61571 55 60 -0.15528 55 61 0.10655 56 59 -0.11688 15 Singlet-A 8.9109 139.14 0.0125 0.000 50 58 0.25256 51 57 0.20984 51 58 0.56356 52 58 0.10980 16 Singlet-A 8.9560 138.44 0.0071 0.000 50 57 -0.12788 50 58 0.53696 51 58 -0.23010 52 58 0.12389 53 58 0.27823 17 Singlet-A 8.9861 137.97 0.0323 0.000 53 57 -0.15920 53 59 0.54677 53 61 0.19450 55 60 0.12215 56 59 -0.13463 56 60 0.21934 18 Singlet-A 9.0125 137.57 0.0125 0.000 52 59 0.12863 54 59 0.46881 54 60 0.23553 54 62 0.10689 55 59 0.11177 55 60 0.36413 19 Singlet-A 9.0282 137.33 0.0071 0.000 53 59 -0.13488 54 59 -0.33561 54 60 -0.14094 55 59 0.14651 55 60 0.54082 20 Singlet-A 9.0338 137.24 0.0049 0.000 53 59 -0.16856 54 59 0.20574 54 60 -0.17079 56 60 0.58704 PT5353.600S Fri May 5 11:50:02 2023 -24.65876 -24.65764 -24.65034 -19.16307 -19.14151 -19.13565 -19.13203 -19.12715 -19.12656 -19.12450 -19.12398 -6.87474 -1.21282 -1.17061 -1.16637 -1.06405 -1.03381 -1.02678 -1.02531 -1.01769 -1.00904 -1.00570 -1.00286 -0.60028 -0.57876 -0.55404 -0.54944 -0.54722 -0.54073 -0.53748 -0.53288 -0.52664 -0.52293 -0.51280 -0.50397 -0.44705 -0.43475 -0.43304 -0.42823 -0.42388 -0.41209 -0.41051 -0.40365 -0.39924 -0.39756 -0.38943 -0.38126 -0.37932 -0.37163 -0.33828 -0.33563 -0.33210 -0.33044 -0.32563 -0.32393 -0.32241 -0.00484 0.01700 0.02658 0.03183 0.05762 0.06975 0.07505 0.08497 0.09337 0.10647 0.11303 0.12333 0.13334 0.13476 0.13848 0.14467 0.14979 0.15773 0.16141 0.16601 0.17356 0.17735 0.18002 0.18926 0.19303 0.20165 0.21151 0.21574 0.21754 0.22797 0.23229 0.23408 0.23991 0.24538 0.25111 0.25733 0.26021 0.26410 0.27154 0.27280 0.27615 0.27913 0.28534 0.28985 0.29232 0.29669 0.29885 0.30291 0.31182 0.32077 0.32319 0.34268 0.34741 0.35560 0.37036 0.38041 0.38875 0.40077 0.41083 0.42501 0.45492 0.46126 0.46535 0.47650 0.48648 0.50559 0.51074 0.51603 0.52677 0.53568 0.54136 0.55273 0.55850 0.56731 0.57889 0.58296 0.59086 0.59973 0.60470 0.61956 0.63878 0.64484 0.66201 0.66774 0.68115 0.70490 0.71846 0.77139 0.91839 0.94193 0.96375 0.97308 0.97963 0.98598 0.99458 0.99988 1.00535 1.01872 1.02003 1.03085 1.03913 1.05304 1.06906 1.07111 1.07940 1.09161 1.09618 1.10250 1.11053 1.12024 1.13043 1.15044 1.16429 1.17149 1.22925 1.24831 1.25645 1.27139 1.27868 1.28806 1.29316 1.30551 1.31563 1.32221 1.33676 1.34210 1.34992 1.35324 1.36495 1.37535 1.38122 1.39470 1.40098 1.40949 1.41994 1.42764 1.44077 1.45996 1.47183 1.47964 1.49219 1.49936 1.50177 1.50991 1.52809 1.54413 1.58032 1.59106 1.59707 1.60671 1.61074 1.61920 1.64550 1.66450 1.67346 1.70775 1.71772 1.74070 1.75005 1.75570 1.77744 1.80918 1.84852 1.85770 1.88710 1.98689 1.99944 2.01433 2.02303 2.03838 2.04698 2.06997 2.11619 2.13389 2.20608 2.22410 2.23588 2.26867 2.28652 2.30945 2.31931 2.34028 2.36114 2.38006 2.38817 2.41418 2.42901 2.44524 2.56633 2.57133 2.61605 2.64901 2.66667 2.67297 2.69179 2.70546 2.73637 2.74079 2.76035 2.79027 2.81205 2.84186 2.88020 2.92440 3.07458 3.07788 3.08895 3.09640 3.10595 3.11742 3.12490 3.13071 3.13734 3.14726 3.17156 3.17316 3.18898 3.22531 3.23813 3.28399 3.30161 3.30849 3.31990 3.33390 3.34190 3.36198 3.37716 3.46211 3.62168 3.67748 3.69173 3.70299 3.71663 3.73152 3.73703 3.77778 3.79567 3.79806 3.80983 3.82105 3.82662 3.83303 3.87931 3.88194 3.90098 3.91402 3.91570 3.93060 3.93459 3.94236 3.94592 3.95743 3.96922 4.08209 4.23209 4.24823 4.39114 4.64653 4.65660 4.98486 5.00220 5.01353 5.02524 5.04029 5.04906 5.05649 5.09440 5.35059 5.37828 5.39661 5.40993 5.43837 5.44774 5.47845 5.56298 5.64198 5.64275 5.65896 5.66292 5.67020 5.68434 5.74229 5.80149 6.31559 6.32488 6.35279 6.40049 6.42443 6.45833 6.48512 6.63969 6.65709 14.55391 49.87117 49.87555 49.90888 49.91320 49.92062 49.93880 49.94928 49.97048 66.82401 66.83947 66.84364 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 1.037168 -0.410518 -0.452503 -0.451245 -0.898431 0.549115 0.587938 0.325802 0.307437 -0.842383 0.417272 -0.729353 0.391727 0.458876 0.327390 -0.661047 0.348088 -0.670817 0.362471 -0.628459 0.368880 0.282190 -0.736594 0.321916 0.404145 -0.767965 0.403087 0.355813 -0.00000 -5.0254 0.6442 -0.0581 5.0669 -62.0456 -79.0717 -85.4533 9.3314 2.5715 -1.8186 13.4779 -3.5481 -9.9298 9.3314 2.5715 -1.8186 -9.2410 60.4151 6.2287 -57.6840 -62.5190 -1.2686 -19.6623 -34.5303 -1.1527 0.4965 -1452.0238 -1008.9493 -811.9535 119.9902 94.5218 -31.4885 5.9639 -80.1493 0.9001 -512.3140 -395.5876 -337.1201 -14.9903 35.5588 40.7468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.558702 RMSD=9.446e-09 PG=C01 [X(B1F3H16O8)] 0 1.2257060765 1.2349637168 0.3417895332 0 2.0045370547 2.1846662661 1.0004817488 0 -0.0136727058 1.8224864812 -0.0346393868 0 1.8788927739 0.7574408343 -0.8119190628 0 1.0108316845 0.0819661873 1.2549166457 0 0.5422206588 0.3236637337 2.1268229373 0 0.510728824 -0.7626695835 0.8670240091 0 1.1866678463 -0.1199444893 -2.295530036 0 -1.2411816986 1.2308976306 -1.4519259516 0 -0.2232729718 -1.9480670987 0.5094356608 0 -1.1444185306 -1.6687432202 0.3033535976 0 -0.3603702988 0.6104328044 3.3722943809 0 -1.1810184603 0.8706412239 2.8878724647 0 0.1145488272 -2.3939587858 -0.303581024 0 -0.0668257601 1.4073605007 3.833009847 0 0.6600419777 -0.6203188703 -2.9419154128 0 1.0440723541 -0.4179780966 -3.8046818808 0 -1.6978778038 0.651580411 -2.0811609599 0 -0.9647281635 0.160471356 -2.503839293 0 -2.3764164985 1.2959851157 1.6550139736 0 -2.6011216834 0.4852833663 1.1530063322 0 -1.7313564764 1.7382478351 1.0832726642 0 0.6330579552 -3.1279455354 -1.8066765849 0 1.5289817061 -3.478367595 -1.7283922472 0 0.7215144802 -2.2990435239 -2.3243983176 0 -2.6863115666 -0.8965029073 -0.0636909784 0 -2.4406085086 -0.407027749 -0.8852311006 0 -3.4783927327 -1.4068877334 -0.2719301384 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:1.2257,1.235,.3418;2.0045,2.1847,1.0005;-.0137,1.8225,-.0346;1.8789,.7574,-.8119;1.0108,.082,1.2549;.5422,.3237,2.1268;.5107,-.7627,.867;1.1867,-.1199,-2.2955;-1.2412,1.2309,-1.4519;-.2233,-1.9481,.5094;-1.1444,-1.6687,.3034;-.3604,.6104,3.3723;-1.181,.8706,2.8879;.1145,-2.394,-.3036;-.0668,1.4074,3.833;.66,-.6203,-2.9419;1.0441,-.418,-3.8047;-1.6979,.6516,-2.0812;-.9647,.1605,-2.5038;-2.3764,1.296,1.655;-2.6011,.4853,1.153;-1.7314,1.7382,1.0833;.6331,-3.1279,-1.8067;1.529,-3.4784,-1.7284;.7215,-2.299,-2.3244;-2.6863,-.8965,-.0637;-2.4406,-.407,-.8852;-3.4784,-1.4069,-.2719; 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/ CONF31 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 56 949.6158491096 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) -0.0302678564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393696 0.000000 1.422301 2.296915 0.000000 1.409157 2.310315 2.306575 0.000000 1.486397 2.339559 2.396242 2.341283 0.000000 2.117537 2.621134 2.688384 3.257462 1.018938 0.000000 2.185773 3.306972 2.787656 2.646027 1.055449 1.663792 0.000000 2.965258 4.104124 3.213329 1.857440 3.560528 4.491025 3.297232 0.000000 3.050077 4.178357 1.966077 3.220036 3.703863 4.100127 3.524348 2.903600 0.000000 3.501333 4.720567 3.815367 3.672173 2.489938 2.891830 1.439373 3.632877 3.871549 0.000000 3.748397 5.025005 3.685310 4.033685 2.935227 3.184255 1.969316 3.819285 3.390912 0.984378 0.000000 3.477015 3.700877 3.632695 4.748005 2.577355 1.564642 2.986738 5.920389 4.943067 3.841963 3.902278 0.000000 3.522441 3.928953 3.287823 4.802534 2.844778 1.961615 3.100571 5.784018 4.355141 3.810427 3.623472 0.987844 0.000000 3.849708 5.122152 4.226959 3.647278 3.059811 3.670863 2.046553 3.207560 4.036866 0.986884 1.574581 4.771161 4.745680 0.000000 3.726792 3.594157 3.890227 5.077754 3.092666 2.111021 3.720171 6.439170 5.416715 4.725412 4.804383 0.966189 1.556527 5.620882 0.000000 3.813760 5.021763 3.856610 2.814374 4.269620 5.157237 3.814522 0.972380 3.043308 3.801971 3.858373 6.513466 6.292765 3.225550 7.109109 0.000000 4.467486 5.548500 4.511289 3.321922 5.084347 5.998720 4.714669 1.544894 3.671054 4.749626 4.819737 7.385058 7.169509 4.126284 7.930970 0.965809 0.000000 3.841662 5.055171 2.897554 3.796771 4.334857 4.778357 3.945864 2.993628 0.969596 3.955227 3.372852 5.615229 5.000642 3.964844 6.181339 2.813967 3.410685 0.000000 3.748352 5.019379 3.124700 3.362313 4.247028 4.872428 3.793663 2.179571 1.526028 3.751735 3.355391 5.924243 5.442580 3.539928 6.520477 1.855107 2.462128 0.978444 0.000000 3.834523 4.517845 2.952065 4.948075 3.620410 3.112307 3.632437 5.505200 3.308485 4.058602 3.483449 2.735594 1.769134 4.863814 3.176520 5.833015 6.666760 3.851581 4.536333 0.000000 3.983052 4.911543 3.145395 4.899544 3.635830 3.294699 3.364935 5.158106 3.031674 3.462592 2.735640 3.156243 2.274853 4.217410 3.802013 5.350320 6.219485 3.362044 4.019429 0.979664 0.000000 3.089872 3.763382 2.051161 4.193761 3.208166 2.873882 3.365754 4.835706 2.631522 4.023993 3.544060 2.896755 2.076582 4.733483 3.231285 5.242496 6.020333 3.345984 3.993053 0.968807 1.526851 0.000000 4.899195 6.163192 5.297655 4.199747 4.451921 5.233954 3.571858 3.097343 4.757955 2.736748 3.121045 6.464063 6.427936 1.751252 7.270825 2.752760 3.391885 4.448980 3.721914 6.372707 5.681115 6.133686 0.000000 5.156852 6.304194 5.774741 4.347923 4.673819 5.503801 3.892048 3.423132 5.470596 3.228016 3.814420 6.804774 6.896947 2.281808 7.572723 3.224304 3.729893 5.252955 4.478957 7.035198 6.408646 6.763752 0.965196 0.000000 4.455555 5.727532 4.771845 3.601280 4.308643 5.169537 3.548246 2.228379 4.132054 3.007727 3.283910 6.487514 6.390172 2.112136 7.229978 1.789755 2.415303 3.823455 2.987445 6.193313 5.557403 5.824819 0.981294 1.548558 0.000000 4.473416 5.712279 3.812708 4.912888 4.045367 4.087857 3.332448 4.536972 2.922572 2.738763 1.763097 4.414392 3.755054 3.185081 5.230083 4.422503 5.304693 2.728323 3.167865 2.803031 1.843080 3.028098 4.362975 5.215933 4.323332 0.000000 4.200426 5.480156 3.403565 4.474310 4.090451 4.301587 3.450691 3.902370 2.107740 3.039157 2.164432 4.846560 4.177956 3.288623 5.584680 3.726859 4.546022 1.761405 2.262779 3.058957 2.230784 2.996707 4.207123 5.089371 3.956001 0.987362 0.000000 5.429970 6.676886 4.742304 5.803138 4.970018 4.991408 4.198253 5.245376 3.654506 3.391049 2.418048 5.203078 4.522103 3.726196 6.034013 4.987400 5.823312 3.268156 3.708981 3.497569 2.525937 3.844553 4.713970 5.611248 4.758969 0.965012 1.566159 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:.8235,-1.5517,-.1775;1.8361,-2.5074,-.2382;.9457,-.6664,-1.284;-.4477,-2.1589,-.2111;.9435,-.8146,1.1076;1.835,-.3371,1.2315;.19,-.1135,1.3417;-2.1052,-1.4304,-.6254;-.4528,.4671,-2.0746;-.7111,.9277,1.7608;-.6482,1.6516,1.0967;3.0947,.5812,1.3658;2.9097,1.1778,.6005;-1.6585,.6513,1.7736;3.8981,.0987,1.1308;-2.8755,-.8634,-.801;-3.5028,-1.4168,-1.2838;-1.2591,.9995,-2.1556;-1.943,.4309,-1.7479;2.2325,1.9528,-.8385;1.3817,2.3704,-.5904;1.9583,1.1169,-1.2443;-3.3503,.2069,1.6904;-3.5563,-.4877,2.3282;-3.3171,-.2415,.8181;-.3897,2.7534,-.2552;-.8102,2.2336,-.9817;-.7834,3.634,-.2811; 0.6170008 0.4710341 0.3929698 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= 3.86D-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= 684 678 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564909358275 -936.602240657906 -0.037331299631 -936.602408448500 -0.000167790593 -936.602562132176 -0.000153683676 -936.602571863321 -0.000009731145 -936.602572752050 -0.000000888729 -936.602572787268 -0.000000035218 -936.602572798006 -0.000000010738 -936.602572798054 -0.000000000049 -936.602572798131 -0.000000000076 -936.602572798 10 9.333982161392e+02 -4.119215168992e+03 1.299617434573e+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. PT2664.700S Fri May 5 11:55:36 2023 -24.65676 -24.65554 -24.64833 -19.16087 -19.14109 -19.13524 -19.13168 -19.12676 -19.12638 -19.12432 -19.12382 -6.86415 -1.20890 -1.16748 -1.16309 -1.06168 -1.03275 -1.02564 -1.02420 -1.01653 -1.00786 -1.00452 -1.00176 -0.59674 -0.57644 -0.55241 -0.54695 -0.54606 -0.53926 -0.53627 -0.53174 -0.52547 -0.52114 -0.50997 -0.50119 -0.44621 -0.43453 -0.43168 -0.42706 -0.42360 -0.41164 -0.41025 -0.40304 -0.39881 -0.39708 -0.38929 -0.38061 -0.37893 -0.37115 -0.33817 -0.33574 -0.33198 -0.33059 -0.32592 -0.32412 -0.32259 -0.00528 0.01638 0.02584 0.03090 0.05565 0.06789 0.07328 0.08354 0.09141 0.10416 0.11154 0.12087 0.13176 0.13265 0.13631 0.14173 0.14771 0.15433 0.15927 0.16317 0.17116 0.17364 0.17692 0.18544 0.18907 0.19940 0.20655 0.21060 0.21509 0.22087 0.22756 0.22969 0.23179 0.23709 0.24403 0.24697 0.25094 0.25750 0.26209 0.26665 0.27228 0.27483 0.27947 0.28001 0.28615 0.29117 0.29255 0.29566 0.29998 0.30921 0.31426 0.32871 0.33711 0.34447 0.35858 0.36840 0.37623 0.38673 0.39677 0.40736 0.42152 0.43121 0.44017 0.44936 0.45110 0.46543 0.47599 0.48069 0.49415 0.49595 0.51141 0.51225 0.51467 0.52350 0.52789 0.53169 0.54312 0.54784 0.55285 0.56732 0.57363 0.58639 0.58813 0.59793 0.60342 0.61775 0.62604 0.63335 0.64369 0.64677 0.66058 0.66397 0.67443 0.69135 0.69873 0.70441 0.71437 0.72542 0.73336 0.74326 0.75098 0.75684 0.76583 0.78567 0.80153 0.80368 0.82186 0.83022 0.84121 0.84962 0.85815 0.86357 0.86945 0.88570 0.89163 0.89403 0.90991 0.91139 0.91803 0.93663 0.93765 0.94766 0.96166 0.96389 0.97210 0.98322 0.98731 0.98953 0.99349 1.01072 1.01524 1.01985 1.03152 1.03715 1.04392 1.04677 1.05853 1.06369 1.06622 1.07142 1.08532 1.08958 1.09831 1.11065 1.11508 1.12231 1.13418 1.13676 1.14283 1.14609 1.15745 1.16307 1.17446 1.18661 1.19854 1.20489 1.21189 1.22743 1.23538 1.24192 1.25304 1.25420 1.27284 1.28460 1.29044 1.29689 1.29997 1.31182 1.31394 1.32768 1.33252 1.34132 1.35423 1.36594 1.37537 1.37589 1.38148 1.38366 1.39418 1.40144 1.40362 1.42094 1.43403 1.45057 1.45791 1.46075 1.47355 1.47836 1.48503 1.49767 1.51551 1.52526 1.53602 1.54528 1.55597 1.56342 1.56784 1.56865 1.60719 1.61071 1.62771 1.63238 1.63619 1.64322 1.65233 1.66469 1.67590 1.68633 1.69293 1.71880 1.74117 1.75024 1.76424 1.77708 1.80695 1.81344 1.82614 1.84066 1.85255 1.87322 1.89097 1.90296 1.92932 1.96110 1.98615 2.01940 2.03892 2.04528 2.08408 2.09679 2.12331 2.17225 2.18596 2.19713 2.21170 2.22275 2.25325 2.26396 2.27727 2.30196 2.31038 2.33719 2.36097 2.37611 2.41222 2.54518 2.58818 2.62395 2.65192 2.69406 2.71843 2.73551 2.74394 2.75185 2.76129 2.79045 2.79239 2.80276 2.82184 2.83235 2.85961 2.86511 2.89820 2.91553 2.95472 2.98801 3.03669 3.08080 3.11445 3.12860 3.13642 3.15887 3.18460 3.20737 3.21231 3.22923 3.25586 3.27209 3.27632 3.29550 3.29743 3.32018 3.33535 3.35452 3.36533 3.37244 3.37767 3.39507 3.41495 3.43717 3.44070 3.45470 3.45984 3.46573 3.47381 3.48818 3.50247 3.51074 3.51720 3.52183 3.53287 3.55358 3.56432 3.57709 3.59121 3.59970 3.60759 3.62791 3.68916 3.72701 3.77263 3.78522 3.82558 3.83497 3.87347 3.92186 3.95346 3.97673 4.03769 4.04131 4.04696 4.05957 4.09717 4.10039 4.12492 4.13659 4.14761 4.16677 4.17423 4.18907 4.20288 4.22417 4.23750 4.26147 4.28338 4.31664 4.33404 4.34055 4.35054 4.35888 4.39046 4.39980 4.40912 4.62807 4.63242 4.63873 4.64729 4.65186 4.66127 4.67517 4.67976 4.69326 4.69802 4.71328 4.73728 4.74123 4.75744 4.77632 4.79521 4.81021 4.81941 4.83364 4.84795 4.85904 4.87225 4.88525 4.89334 4.91853 4.92116 4.95025 4.96465 4.99322 5.02333 5.02659 5.03965 5.04482 5.05394 5.06535 5.09007 5.12216 5.13942 5.14503 5.15565 5.18614 5.19761 5.21439 5.21873 5.22489 5.23949 5.25352 5.26547 5.27009 5.28196 5.29394 5.29563 5.30385 5.32018 5.32217 5.32507 5.34062 5.36461 5.37804 5.38709 5.39169 5.40000 5.41866 5.42258 5.43837 5.44338 5.45356 5.46095 5.47335 5.47572 5.49634 5.54849 5.55762 5.56902 5.58236 5.59051 5.59419 5.60240 5.60461 5.61159 5.63678 5.64454 5.65033 5.66482 5.69343 5.70637 5.72542 5.73777 5.75728 5.76762 5.77862 5.81654 5.82336 5.82635 5.89107 5.89755 5.90931 5.92532 5.95769 6.09578 6.42300 6.46208 6.49262 6.50552 6.53657 6.58936 6.63755 6.64049 6.64690 6.65200 6.67074 6.70739 6.72716 6.73972 6.75066 6.79415 6.85614 6.89592 6.91563 6.93936 6.94847 6.95891 6.96682 6.99067 6.99700 7.00140 7.01408 7.02611 7.02934 7.03770 7.08100 7.08458 7.09546 7.10791 7.15284 7.16099 7.17627 7.22395 7.35593 7.36776 7.38807 7.44005 7.44665 7.65425 8.04976 8.05729 14.36329 14.37063 14.37252 14.37976 14.38953 14.38996 14.39220 14.39922 14.40027 14.41536 14.43135 14.43633 14.44118 14.44646 14.45918 14.46847 14.47001 14.47414 14.49343 14.50019 14.50255 14.50984 14.51641 14.60817 14.66543 14.66992 14.67821 14.68713 14.69084 14.70204 14.70283 14.76302 14.95248 15.04020 15.05159 15.05979 15.06769 15.07059 15.09335 15.09644 15.99486 19.32832 19.34383 19.36147 19.36445 19.37390 19.39802 19.40827 19.42140 19.44379 19.48240 19.50929 19.56899 19.57635 19.62934 19.64132 50.01227 50.02295 50.02719 50.03039 50.05493 50.05727 50.08268 50.13286 66.98280 67.06573 67.07808 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 1.299655 -0.488054 -0.474648 -0.461304 -1.165289 0.597784 0.754787 0.388185 0.341936 -0.953561 0.456299 -0.782564 0.474757 0.495674 0.286733 -0.686916 0.306187 -0.759864 0.400184 -0.736630 0.394493 0.325074 -0.786378 0.291788 0.468712 -0.754432 0.452004 0.315391 -0.00000 -4.9167 0.8956 0.0841 4.9983 -61.4092 -78.3345 -84.2939 9.0713 2.7226 -1.7407 13.2700 -3.6553 -9.6147 9.0713 2.7226 -1.7407 -9.4214 60.8190 6.9638 -56.1139 -59.4093 -1.0549 -19.3254 -32.9939 -0.9953 0.2958 -1445.5676 -1002.7492 -802.3110 116.0202 94.1082 -29.5876 5.8449 -77.4047 0.5365 -508.1445 -389.7082 -334.5435 -13.9576 34.5707 39.0261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF31water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6025728 RMSD=2.361e-09 Dipole=-0.1555994,-1.2365241,-1.5211421 Quadrupole=-1.4582172,-6.2601805,7.7183977,-2.8469997,-5.8486011,6.034168 PG=C01 [X(B1F3H16O8)] 0 1.2257060765 1.2349637168 0.3417895332 0 2.0045370547 2.1846662661 1.0004817488 0 -0.0136727058 1.8224864812 -0.0346393868 0 1.8788927739 0.7574408343 -0.8119190628 0 1.0108316845 0.0819661873 1.2549166457 0 0.5422206588 0.3236637337 2.1268229373 0 0.510728824 -0.7626695835 0.8670240091 0 1.1866678463 -0.1199444893 -2.295530036 0 -1.2411816986 1.2308976306 -1.4519259516 0 -0.2232729718 -1.9480670987 0.5094356608 0 -1.1444185306 -1.6687432202 0.3033535976 0 -0.3603702988 0.6104328044 3.3722943809 0 -1.1810184603 0.8706412239 2.8878724647 0 0.1145488272 -2.3939587858 -0.303581024 0 -0.0668257601 1.4073605007 3.833009847 0 0.6600419777 -0.6203188703 -2.9419154128 0 1.0440723541 -0.4179780966 -3.8046818808 0 -1.6978778038 0.651580411 -2.0811609599 0 -0.9647281635 0.160471356 -2.503839293 0 -2.3764164985 1.2959851157 1.6550139736 0 -2.6011216834 0.4852833663 1.1530063322 0 -1.7313564764 1.7382478351 1.0832726642 0 0.6330579552 -3.1279455354 -1.8066765849 0 1.5289817061 -3.478367595 -1.7283922472 0 0.7215144802 -2.2990435239 -2.3243983176 0 -2.6863115666 -0.8965029073 -0.0636909784 0 -2.4406085086 -0.407027749 -0.8852311006 0 -3.4783927327 -1.4068877334 -0.2719301384