Gaussian 16 GINC-CIBELES2-048 LAMSABHI Optimization 8h2O-BF3/ CONF49 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:.8602,-1.6832,.0997;.1978,-.9979,-.9259;.1478,-2.829,.4284;2.1498,-1.9874,-.3003;.9481,-.8356,1.3397;.0277,-.5039,1.6992;1.5174,.0334,1.2447;-.5454,2.3252,-.0027;-1.7018,1.5941,-1.6222;2.1591,1.356,1.1239;1.3616,1.9246,1.0928;-1.2308,.1383,2.1183;-1.8964,-.2603,1.5201;2.5081,1.3533,.2031;-1.0743,1.0432,1.7685;-.3731,2.4739,.9617;-.6645,3.371,1.1523;-.7628,1.892,-1.6145;-.2546,1.0737,-1.6402;-2.8924,-1.0676,.2634;-3.6168,-1.6067,.5991;-2.2929,-1.6924,-.1599;3.0264,1.1457,-1.4568;2.1858,1.0606,-1.9196;3.3761,.2482,-1.442;-3.3421,1.036,-1.4997;-3.2476,.2656,-.9072;-3.7643,1.7043,-.9499; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084102/Gau-29092.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084102/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF49 #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/ CONF49 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 8 9 9 10 10 11 12 12 13 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 26 11 14 16 13 15 20 23 16 17 19 21 22 27 24 25 27 28 1.4 1.3886 1.384 1.5046 1.0423 1.0432 1.4737 1.475 0.9909 1.6831 0.9852 1.7369 0.9799 0.9847 1.8243 0.9797 0.9828 1.7953 1.7513 1.7858 0.9623 0.9636 0.9633 0.9638 1.8094 0.9633 0.9633 0.9765 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 13 12 8 8 8 11 11 15 8 8 9 13 13 13 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 16 13 15 15 16 11 15 17 15 17 17 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 109.5477 109.6752 110.8276 111.4149 107.4393 107.9106 114.3297 115.2209 104.3757 99.7195 103.1959 105.0965 161.9588 103.2525 99.4414 105.3917 163.9467 100.9627 104.5499 106.2529 95.7235 123.6721 122.5757 102.0268 100.1336 104.2156 115.1492 104.7075 103.3212 104.952 119.3485 108.3937 101.9862 101.7341 104.0004 101.8257 103.3772 104.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 18 12 10 20 5 5 16 18 12 10 20 6 7 8 9 13 14 27 6 7 8 9 13 14 27 12 10 18 26 20 23 26 12 10 18 26 20 23 26 8 8 1 1 1 1 8 8 8 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3854 173.2735 177.0745 171.0567 172.525 173.1665 181.9699 176.6253 180.2247 176.2176 181.8494 180.0452 179.6469 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 11 11 15 15 17 17 8 8 19 19 7 14 10 10 10 6 13 12 12 12 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 10 10 11 11 11 12 12 15 15 15 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 20 20 18 18 18 18 18 18 26 26 26 26 11 11 16 16 16 15 15 16 16 16 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 22 27 21 22 27 9 19 9 19 9 19 27 28 27 28 16 16 8 15 17 16 16 8 11 17 9 28 9 28 9 28 56.7212 -64.2197 -62.9311 176.1281 176.8219 55.8811 103.0844 -4.4247 -20.9063 -128.4154 5.512 -102.0963 129.7774 22.1691 62.678 -43.7392 -40.0002 -146.4175 119.7536 5.8416 -106.5178 -138.3009 107.7871 -4.5723 144.3122 37.8756 46.673 -59.7636 -85.0106 168.5528 -64.3304 42.8905 38.5647 145.7855 -12.2003 94.4237 -71.7053 34.3515 170.1565 3.2787 -103.3887 76.8748 -26.038 -162.5303 48.4221 -57.4174 177.3802 71.5407 -61.2828 -167.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 944.4369213461 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= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 110 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00058 0.00115 0.00279 0.00318 0.00373 0.00545 0.00671 0.00764 0.00930 0.01073 0.01281 0.01352 0.01484 0.01648 0.01886 0.02016 0.02434 0.02446 0.02674 0.02836 0.03267 0.03434 0.03920 0.04217 0.04519 0.04711 0.04850 0.05178 0.05327 0.05714 0.05905 0.06066 0.06281 0.06458 0.06529 0.06904 0.07037 0.07289 0.07662 0.08237 0.08487 0.08650 0.08860 0.09630 0.10177 0.11057 0.11341 0.11725 0.13050 0.13412 0.14031 0.17130 0.20705 0.22766 0.25731 0.27477 0.32268 0.34173 0.37129 0.44020 0.44692 0.45685 0.48278 0.48732 0.49976 0.50764 0.51514 0.53206 0.54304 0.54758 0.55020 0.55594 0.56209 0.57602 0.58761 0.59957 0.64143 -1.25999128e-05 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 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 2.66471 2.65405 2.65006 2.82427 1.95235 1.95476 2.87079 2.86249 1.86950 3.28210 1.86078 3.36753 1.85486 1.85639 3.46813 1.85078 1.85536 3.47609 3.44713 3.45406 1.82384 1.83105 1.82509 1.83354 3.43032 1.82582 1.83222 1.85089 1.82405 1.90284 1.90989 1.93555 1.94878 1.88342 1.88352 1.98374 1.97874 1.82380 1.73562 1.75773 1.85920 2.84012 1.77056 1.74348 1.86536 2.83243 1.70351 1.77771 1.85567 1.71185 2.15464 2.17564 1.78671 1.70780 1.80394 2.08981 1.73729 1.60182 1.84679 2.07387 2.08968 1.86445 1.68991 1.82072 1.83409 1.90170 1.83231 3.00797 3.01436 2.94339 3.06484 2.83934 2.89492 3.08556 3.16767 3.12714 3.15091 3.11807 3.02137 3.29083 3.14411 1.04359 -1.03594 -1.03943 -3.11897 3.13530 1.05576 1.74289 -0.14735 -0.38377 -2.27401 0.20322 -1.69839 2.32475 0.42315 1.57354 -0.26958 -0.18326 -2.02637 2.16997 0.23452 -1.86373 -2.35853 1.98921 -0.10904 2.40257 0.57712 0.68311 -1.14234 -1.63692 2.82082 -1.12668 0.82001 0.62491 2.57160 -0.00080 1.81840 -1.48118 0.31994 2.78891 -0.17734 -2.01470 1.57381 -0.16413 -2.62166 0.87004 -1.12070 3.05810 1.06736 -0.89980 -2.89054 -0.00004 -0.00000 -0.00012 -0.00002 0.00008 -0.00005 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00009 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00005 -0.00009 -0.00003 0.00002 0.00003 -0.00000 -0.00007 -0.00001 -0.00001 -0.00003 -0.00005 0.00010 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00004 0.00001 0.00001 0.00000 0.00012 -0.00003 -0.00001 0.00004 0.00011 -0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00009 0.00000 -0.00003 0.00000 -0.00003 0.00012 -0.00001 0.00010 -0.00002 -0.00005 0.00006 0.00002 -0.00005 -0.00007 0.00004 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00007 0.00005 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00006 -0.00006 0.00006 -0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00016 -0.00013 0.00008 -0.00000 -0.00001 -0.00000 0.00000 0.00007 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00004 0.00007 -0.00013 -0.00001 0.00003 0.00002 0.00001 0.00022 -0.00005 -0.00000 -0.00008 0.00010 0.00026 -0.00002 -0.00003 -0.00018 0.00013 0.00004 -0.00001 0.00013 0.00000 0.00000 -0.00002 -0.00004 0.00007 -0.00008 0.00015 0.00006 -0.00010 -0.00009 0.00003 0.00010 0.00010 0.00002 0.00002 -0.00024 0.00007 0.00008 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00010 -0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00012 0.00009 0.00007 0.00004 -0.00003 -0.00007 0.00007 0.00005 0.00002 0.00016 -0.00009 -0.00011 -0.00012 -0.00014 -0.00006 -0.00009 0.00057 0.00065 0.00056 0.00064 0.00030 0.00033 -0.00027 -0.00038 -0.00032 -0.00003 -0.00009 0.00022 0.00016 0.00009 -0.00052 -0.00058 -0.00041 -0.00048 -0.00074 -0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00016 -0.00013 0.00008 -0.00000 -0.00001 -0.00000 0.00000 0.00007 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00005 0.00002 -0.00001 -0.00004 0.00007 -0.00013 -0.00001 0.00003 0.00002 0.00001 0.00022 -0.00005 -0.00000 -0.00008 0.00010 0.00026 -0.00002 -0.00003 -0.00018 0.00013 0.00004 -0.00001 0.00013 0.00000 0.00000 -0.00002 -0.00004 0.00007 -0.00008 0.00015 0.00006 -0.00010 -0.00009 0.00003 0.00010 0.00010 0.00002 0.00002 -0.00024 0.00007 0.00008 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00010 -0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00012 0.00009 0.00007 0.00004 -0.00003 -0.00007 0.00007 0.00005 0.00002 0.00016 -0.00009 -0.00011 -0.00012 -0.00014 -0.00006 -0.00009 0.00057 0.00065 0.00056 0.00064 0.00030 0.00033 -0.00027 -0.00038 -0.00032 -0.00003 -0.00009 0.00022 0.00016 0.00009 -0.00052 -0.00058 -0.00041 -0.00048 -0.00074 -0.00081 2.66471 2.65406 2.65004 2.82428 1.95235 1.95476 2.87079 2.86250 1.86950 3.28205 1.86078 3.36754 1.85485 1.85639 3.46817 1.85078 1.85535 3.47592 3.44699 3.45414 1.82384 1.83105 1.82509 1.83355 3.43039 1.82582 1.83221 1.85088 1.82405 1.90283 1.90990 1.93555 1.94877 1.88342 1.88351 1.98371 1.97871 1.82382 1.73564 1.75775 1.85920 2.84012 1.77061 1.74351 1.86535 2.83239 1.70358 1.77758 1.85565 1.71188 2.15466 2.17565 1.78693 1.70775 1.80394 2.08973 1.73739 1.60208 1.84677 2.07384 2.08950 1.86458 1.68995 1.82071 1.83422 1.90170 1.83231 3.00795 3.01432 2.94346 3.06475 2.83949 2.89498 3.08546 3.16758 3.12718 3.15101 3.11817 3.02139 3.29086 3.14387 1.04366 -1.03586 -1.03936 -3.11889 3.13538 1.05586 1.74279 -0.14744 -0.38382 -2.27406 0.20325 -1.69836 2.32474 0.42313 1.57365 -0.26949 -0.18319 -2.02633 2.16993 0.23446 -1.86366 -2.35848 1.98923 -0.10888 2.40248 0.57701 0.68299 -1.14248 -1.63698 2.82073 -1.12611 0.82066 0.62548 2.57224 -0.00051 1.81873 -1.48145 0.31956 2.78859 -0.17737 -2.01479 1.57403 -0.16398 -2.62158 0.86952 -1.12128 3.05769 1.06688 -0.90055 -2.89135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000040 0.001551 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.593147e-07 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 8 9 9 10 10 11 12 12 13 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 26 11 14 16 13 15 20 23 16 17 19 21 22 27 24 25 27 28 1.4101 1.4045 1.4024 1.4945 1.0331 1.0344 1.5192 1.5148 0.9893 1.7368 0.9847 1.782 0.9816 0.9824 1.8353 0.9794 0.9818 1.8395 1.8241 1.8278 0.9651 0.969 0.9658 0.9703 1.8152 0.9662 0.9696 0.9794 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 13 12 8 8 8 11 11 15 8 8 9 13 13 13 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 16 13 15 15 16 11 15 17 15 17 17 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 109.0247 109.4287 110.8988 111.6569 107.912 107.9177 113.6599 113.3732 104.4963 99.4438 100.7104 106.5243 162.7268 101.4457 99.8942 106.8772 162.2861 97.6039 101.8552 106.3219 98.082 123.452 124.6552 102.3711 97.8499 103.358 119.7373 99.5396 91.7777 105.8135 118.824 119.7299 106.8249 96.8248 104.3194 105.0856 108.9592 104.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 16 18 12 10 20 5 5 16 18 12 10 6 7 8 9 13 14 27 6 7 8 9 13 14 12 10 18 26 20 23 26 12 10 18 26 20 23 8 8 1 1 1 1 8 8 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 172.7102 168.6437 175.6021 162.6825 165.8667 176.7895 181.4941 179.1721 180.5337 178.6521 173.1116 188.5508 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 11 11 15 15 17 17 8 8 19 19 7 14 10 10 10 6 13 12 12 12 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 10 10 11 11 11 12 12 15 15 15 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 20 20 18 18 18 18 18 18 26 26 26 26 11 11 16 16 16 15 15 16 16 16 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 22 27 21 22 27 9 19 9 19 9 19 27 28 27 28 16 16 8 15 17 16 16 8 11 17 9 28 9 28 9 59.7935 -59.355 -59.5552 -178.7037 179.6394 60.4909 99.8604 -8.4423 -21.9884 -130.291 11.6435 -97.3104 133.1984 24.2444 90.157 -15.4456 -10.4999 -116.1024 124.3299 13.4372 -106.7841 -135.1339 113.9735 -6.2478 137.6569 33.0664 39.1395 -65.4511 -93.7886 161.6208 -64.5542 46.9828 35.8049 147.342 -0.0461 104.1866 -84.8656 18.3313 159.7926 -10.1608 -115.4338 90.1728 -9.4042 -150.2102 49.8495 -64.2115 175.2162 61.1552 -51.5549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0300422033 PCM SMD-Coulomb. 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0.000000 1.404463 2.291738 0.000000 1.402353 2.295765 2.322245 0.000000 1.494542 2.392822 2.344635 2.343041 0.000000 2.130804 2.682351 2.623085 3.267962 1.033140 0.000000 2.128451 2.675804 3.268901 2.625344 1.034414 1.634754 0.000000 4.203913 3.432636 5.129417 5.114884 3.756801 3.366699 3.336969 0.000000 4.184121 2.941372 4.791801 5.173690 4.451644 4.113305 4.413050 2.172308 0.000000 3.421946 3.556150 4.696157 3.635920 2.544151 2.921418 1.514766 3.070079 4.614727 0.000000 3.719189 3.584403 4.916771 4.219020 2.829281 2.876777 1.935427 2.197130 3.996823 0.981552 0.000000 3.436209 3.577495 3.646461 4.705220 2.546623 1.519159 2.917447 3.134867 3.917942 3.806079 3.383313 0.000000 3.393190 3.357963 3.348996 4.768812 2.915656 1.964062 3.455163 3.361844 3.561089 4.448535 4.021466 0.979388 0.000000 3.351827 3.290922 4.731423 3.331022 2.897370 3.434434 1.952596 3.240089 4.468453 0.982358 1.573839 4.419803 4.913308 0.000000 3.720038 3.581407 4.211669 4.920520 2.835038 1.945348 2.880688 2.250015 3.386687 3.396532 2.766275 0.981812 1.575273 3.995586 0.000000 4.400145 3.922561 5.307770 5.315461 3.615802 3.132850 3.130010 0.989298 3.078790 2.787818 1.835257 2.779172 3.267899 3.242887 1.827808 0.000000 5.364962 4.841361 6.254918 6.258889 4.547986 4.027784 4.020803 1.564244 3.574801 3.477642 2.500487 3.478467 3.968042 3.936421 2.505715 0.965135 0.000000 4.074673 2.849361 4.943672 4.882685 4.257825 4.074720 4.007714 1.736813 0.984684 3.946761 3.349031 4.102868 3.959551 3.698727 3.458657 2.713717 3.223244 0.000000 3.211621 1.964352 4.169630 3.935827 3.565885 3.566903 3.360285 2.101209 1.532754 3.476758 3.090524 3.929623 3.801878 3.128500 3.439485 2.942474 3.654717 0.968952 0.000000 3.520408 3.285319 2.955051 4.874635 3.792332 3.163477 4.532426 4.432140 3.641657 5.677849 5.355692 2.785185 1.839465 5.895314 3.284900 4.680306 5.403428 4.307812 4.068789 0.000000 4.297683 4.185570 3.495664 5.613775 4.553276 3.898473 5.361246 5.315677 4.490406 6.560313 6.245306 3.399763 2.465526 6.818802 4.003360 5.511600 6.182297 5.218051 5.018284 0.965795 0.000000 2.793514 2.781869 2.031640 4.081603 3.299195 2.894198 4.143741 4.670197 3.930005 5.421369 5.263698 2.998362 2.217348 5.572042 3.574618 4.924185 5.749506 4.456319 4.009279 0.970268 1.544313 0.000000 3.530868 3.253626 4.887273 3.005114 3.816927 4.545690 3.187237 4.312675 4.788762 2.780073 3.288804 5.677438 5.932468 1.824141 5.340596 4.654042 5.360477 4.006490 3.262344 6.435581 7.363868 5.964676 0.000000 3.676401 3.021443 4.973976 3.380425 4.134511 4.725908 3.590023 3.987898 4.143065 3.230405 3.484960 5.699128 5.834119 2.298100 5.292615 4.517645 5.190692 3.351044 2.656504 6.188402 7.130214 5.792164 0.966180 0.000000 2.798318 2.752570 4.095091 2.077650 3.307296 4.143855 2.894047 4.569377 4.854686 2.962302 3.556478 5.415415 5.605657 2.165154 5.242386 4.892475 5.705212 4.217764 3.339870 5.962681 6.850265 5.380256 0.969567 1.528706 0.000000 4.790564 3.717714 4.890649 5.978030 5.155382 4.613617 5.429504 3.536865 1.782019 5.974412 5.369764 4.079051 3.364471 5.959241 3.844082 4.224715 4.670521 2.764666 3.098673 2.793692 3.378904 3.379114 6.297512 5.693847 6.173071 0.000000 4.199926 3.334610 4.111879 5.474356 4.557232 3.971858 4.987225 3.672311 2.245757 5.752316 5.231503 3.455750 2.624104 5.817146 3.439052 4.217922 4.790666 3.140460 3.230345 1.815246 2.432765 2.446102 6.230787 5.743094 5.976570 0.979447 0.000000 5.486209 4.496759 5.579022 6.730489 5.642425 4.969199 5.876734 3.650922 2.285823 6.339067 5.629960 4.154150 3.485950 6.429543 3.853207 4.226122 4.503226 3.219011 3.727792 3.180953 3.635009 3.936328 6.958885 6.377896 6.896304 0.965245 1.542682 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:-.8747,1.4634,-.0893;-.283,.6159,-1.0485;-.1063,2.6336,.0237;-2.1952,1.7458,-.4677;-.9114,.8062,1.2525;.022,.5528,1.6157;-1.442,-.0817,1.2602;.678,-2.4323,.2038;1.6541,-1.5462,-1.5228;-2.0514,-1.4681,1.2266;-1.2298,-2.0047,1.2062;1.3604,-.006,2.0678;1.9727,.4171,1.4311;-2.4183,-1.4842,.3154;1.257,-.9407,1.7856;.5352,-2.5069,1.1799;.842,-3.3864,1.4325;.7785,-1.994,-1.4738;.1505,-1.2563,-1.4557;2.6376,1.5425,.1369;3.3415,2.1653,.3591;1.8486,2.0829,-.0271;-3.0979,-.9954,-1.3053;-2.4552,-1.2701,-1.9724;-2.951,-.0419,-1.209;3.1854,-.6348,-1.5257;3.0174,.1476,-.9609;3.8548,-1.1448,-1.0529; 0.6174859 0.4974669 0.4026779 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.46D-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 3.44378217e+00 -9.29935049e-01 3.18044569e-01 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 -0.000630445 0.005214537 0.007227902 -0.004934164 0.006968243 -0.005913970 -0.005484291 -0.007712290 0.002381779 0.011125700 -0.002131604 -0.002671180 0.000218551 0.000928766 0.000799952 0.003054289 -0.001950554 -0.002183336 -0.001793552 -0.003666960 -0.000795664 -0.000100204 0.000667587 -0.000650830 -0.001069185 -0.000576560 -0.000455266 0.001964486 0.001688062 0.000658102 -0.001778485 0.000759136 0.000431065 -0.001919529 0.000888414 0.002122862 -0.001501945 -0.000700629 -0.000843535 0.000675991 0.000455047 -0.000318172 0.000302068 0.001167232 -0.000168237 0.001233063 -0.001150866 0.002041155 -0.000679666 0.002501274 0.000901245 0.000531117 0.002211970 -0.001170989 0.002809790 -0.004227823 -0.000146559 0.000364990 0.002268766 0.000056946 -0.003169868 -0.000981369 0.001283835 0.003220727 -0.002217755 -0.001711702 0.001369664 0.002482746 0.000843069 -0.003553278 0.000430591 -0.002203440 0.001724008 -0.003656413 -0.000026269 -0.000249393 0.000527652 -0.002293654 0.000328800 -0.002756218 0.001995909 -0.002059239 0.002569018 0.000808982 0.011125700 0.002756050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.556774474568 -936.556775874833 -0.000001400265 -936.556775881159 -0.000000006325 -936.556775888634 -0.000000007475 -936.556775889091 -0.000000000457 -936.556775889094 -0.000000000003 -936.556775889 6 9.335071419505e+02 -4.135115243200e+03 1.307134976389e+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) PT79914.100S Fri May 5 12:38:34 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 0.980938 -0.433973 -0.418341 -0.422834 -0.904573 0.527788 0.545842 0.417934 0.433345 -0.816922 0.398371 -0.744458 0.401578 0.436476 0.379773 -0.767544 0.356194 -0.738762 0.319850 -0.627951 0.346254 0.309025 -0.586528 0.305885 0.303065 -0.697093 0.390781 0.305877 -0.00000 -24.65668 -24.65599 -24.65319 -19.16583 -19.14369 -19.13547 -19.13018 -19.12998 -19.12912 -19.12648 -19.12102 -6.87430 -1.21313 -1.17051 -1.16652 -1.06717 -1.03419 -1.02750 -1.02336 -1.01759 -1.01439 -1.00686 -1.00052 -0.59704 -0.57578 -0.55425 -0.54761 -0.54550 -0.54170 -0.53634 -0.53466 -0.53236 -0.52318 -0.51180 -0.50383 -0.44090 -0.43866 -0.43343 -0.43048 -0.42418 -0.41387 -0.40908 -0.40330 -0.39828 -0.39457 -0.39029 -0.38374 -0.38065 -0.37405 -0.34060 -0.33540 -0.33163 -0.32989 -0.32717 -0.32615 -0.31993 -0.00626 0.01632 0.02527 0.03365 0.05806 0.06310 0.07769 0.08671 0.09283 0.10537 0.11741 0.12710 0.13165 0.13854 0.14392 0.14579 0.14925 0.16013 0.16186 0.16866 0.17508 0.17768 0.18555 0.19086 0.19447 0.19988 0.20651 0.20950 0.21290 0.21993 0.22491 0.23518 0.23610 0.24058 0.24790 0.25206 0.25690 0.26593 0.26965 0.26980 0.27679 0.28412 0.28542 0.28690 0.29127 0.29277 0.29692 0.30225 0.30528 0.31959 0.32871 0.34796 0.35525 0.36054 0.36410 0.37483 0.39195 0.41203 0.42824 0.43770 0.45473 0.46602 0.46880 0.47949 0.48484 0.49649 0.50667 0.51317 0.51728 0.52290 0.53594 0.55697 0.56492 0.56735 0.57544 0.58652 0.59719 0.59927 0.60874 0.61413 0.63046 0.64569 0.65852 0.67176 0.68011 0.69557 0.71751 0.79919 0.91595 0.94563 0.95271 0.95900 0.97080 0.97689 0.98536 0.98989 0.99605 1.00493 1.01810 1.02476 1.03764 1.04626 1.05259 1.06439 1.07320 1.08304 1.08492 1.08788 1.09640 1.11125 1.13118 1.14035 1.14394 1.16595 1.22685 1.23837 1.26317 1.27065 1.27560 1.28833 1.29470 1.30201 1.31372 1.32811 1.33886 1.34871 1.35410 1.36539 1.37511 1.38075 1.38490 1.39650 1.40386 1.42169 1.43213 1.43537 1.45286 1.45413 1.46046 1.48512 1.49335 1.50583 1.51149 1.51840 1.54544 1.55251 1.57462 1.58172 1.60270 1.62517 1.63042 1.64816 1.66092 1.67062 1.68334 1.70112 1.73396 1.73970 1.74917 1.76780 1.78875 1.81122 1.82186 1.83214 1.84459 1.97176 2.01797 2.02782 2.03362 2.03665 2.04528 2.08970 2.13593 2.16254 2.19213 2.20755 2.22222 2.23512 2.26921 2.28790 2.30034 2.30258 2.34987 2.37081 2.41472 2.43866 2.46256 2.49657 2.54829 2.56756 2.59984 2.62210 2.67464 2.69031 2.70473 2.72542 2.73866 2.75133 2.80246 2.80395 2.83297 2.87111 2.89339 2.96147 3.06167 3.08326 3.09335 3.09829 3.10667 3.11471 3.12137 3.13739 3.14427 3.14900 3.15262 3.16397 3.17055 3.19409 3.25055 3.30013 3.30257 3.31214 3.31867 3.32074 3.32600 3.33706 3.36673 3.45076 3.61042 3.66973 3.68416 3.70074 3.70730 3.71562 3.74411 3.76933 3.79266 3.80808 3.81500 3.82359 3.83088 3.83282 3.87411 3.88811 3.89229 3.90502 3.91818 3.92077 3.93123 3.94290 3.94805 3.96756 3.97608 4.08418 4.23598 4.25149 4.38782 4.65319 4.65738 4.99223 5.00786 5.01001 5.02573 5.02977 5.04005 5.05669 5.13191 5.35830 5.37602 5.38751 5.41454 5.43551 5.45457 5.47211 5.54777 5.61024 5.62090 5.64607 5.66446 5.68094 5.69196 5.72830 5.74128 6.32333 6.32673 6.37794 6.41022 6.43316 6.45837 6.48468 6.61495 6.63889 14.56552 49.87703 49.89206 49.89258 49.90249 49.92473 49.93374 49.95021 49.99259 66.81999 66.83519 66.86622 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 0.927171 -0.423285 -0.403076 -0.388800 -0.843283 0.524061 0.526681 0.395477 0.415176 -0.806543 0.407008 -0.739288 0.391862 0.421190 0.379756 -0.752067 0.360562 -0.722847 0.328077 -0.680253 0.354619 0.325018 -0.608567 0.304246 0.309371 -0.716517 0.403564 0.310686 -0.00000 3.21963820e+00 -1.16545631e+00 4.95338379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1835 -2.9623 1.2590 8.7938 -72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855 5.4949 6.2371 -11.7320 3.6447 9.7277 -3.9855 136.9982 -35.6340 -15.0668 58.2530 24.8969 14.9910 -22.0072 4.9279 25.3297 -9.6972 -1568.0061 -1050.9635 -798.9504 -37.7988 35.7480 23.1183 -88.8273 52.7168 -26.8326 -396.5071 -490.8961 -315.8368 20.9759 43.6463 -3.0016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5567759 5.457E-9 5.054E-5 4.0807252,4.480702,-8.5614272,2.5261579,-7.4637912,2.9091123 C01 [X(B1F3H16O8)] -3.1080091 1.4249414 0.5287154 0.000124383 0.000019223 0.000002862 0.000045378 -0.000050947 -0.000017492 0.000011438 0.000011063 -0.000010912 -0.000097865 0.000059262 0.000029300 0.000093285 0.000044375 0.000028197 -0.000036056 -0.000015216 0.000026197 -0.000003273 -0.000059232 -0.000006787 -0.000017117 -0.000045404 0.000028204 0.000022069 0.000013541 -0.000073775 -0.000116614 0.000030705 0.000042212 0.000122435 -0.000003151 -0.000078841 -0.000026089 -0.000003392 -0.000076004 0.000014198 -0.000010532 0.000009207 0.000023623 0.000033837 -0.000046538 -0.000018104 -0.000061232 0.000001665 -0.000026536 0.000066907 0.000003516 0.000012006 -0.000044277 -0.000003706 -0.000047091 -0.000034847 0.000035820 -0.000061484 0.000071134 0.000001805 -0.000005578 0.000085670 0.000135727 0.000052250 -0.000040306 -0.000043187 -0.000007347 -0.000073434 -0.000015675 -0.000032207 0.000000911 0.000067399 -0.000010215 -0.000009999 -0.000010125 0.000005716 0.000081567 -0.000038862 0.000100209 -0.000001330 0.000055952 -0.000099733 -0.000014165 -0.000038091 -0.000021680 -0.000050730 -0.000008068 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:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; Gaussian 16 GINC-CIBELES2-048 LAMSABHI Optimization 8h2O-BF3/ CONF49 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:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; Optimization 8h2O-BF3/ CONF49 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/CONF49/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 8 9 9 10 10 11 12 12 13 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 26 11 14 16 13 15 20 23 16 17 19 21 22 27 24 25 27 28 1.4101 1.4045 1.4024 1.4945 1.0331 1.0344 1.5192 1.5148 0.9893 1.7368 0.9847 1.782 0.9816 0.9824 1.8353 0.9794 0.9818 1.8395 1.8241 1.8278 0.9651 0.969 0.9658 0.9703 1.8152 0.9662 0.9696 0.9794 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 13 12 8 8 8 11 11 15 8 8 9 13 13 13 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 16 13 15 15 16 11 15 17 15 17 17 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 109.0247 109.4287 110.8988 111.6569 107.912 107.9177 113.6599 113.3732 104.4963 99.4438 100.7104 106.5243 162.7268 101.4457 99.8942 106.8772 162.2861 97.6039 101.8552 106.3219 98.082 123.452 124.6552 102.3711 97.8499 103.358 119.7373 99.5396 91.7777 105.8135 118.824 119.7299 106.8249 96.8248 104.3194 105.0856 108.9592 104.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 18 12 10 20 5 5 16 18 12 10 20 6 7 8 9 13 14 27 6 7 8 9 13 14 27 12 10 18 26 20 23 26 12 10 18 26 20 23 26 8 8 1 1 1 1 8 8 8 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7102 168.6437 175.6021 162.6825 165.8667 176.7895 181.4941 179.1721 180.5337 178.6521 173.1116 188.5508 180.144 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 11 11 15 15 17 17 8 8 19 19 7 14 10 10 10 6 13 12 12 12 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 10 10 11 11 11 12 12 15 15 15 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 20 20 18 18 18 18 18 18 26 26 26 26 11 11 16 16 16 15 15 16 16 16 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 22 27 21 22 27 9 19 9 19 9 19 27 28 27 28 16 16 8 15 17 16 16 8 11 17 9 28 9 28 9 28 59.7935 -59.355 -59.5552 -178.7037 179.6394 60.4909 99.8604 -8.4423 -21.9884 -130.291 11.6435 -97.3104 133.1984 24.2444 90.157 -15.4456 -10.4999 -116.1024 124.3299 13.4372 -106.7841 -135.1339 113.9735 -6.2478 137.6569 33.0664 39.1395 -65.4511 -93.7886 161.6208 -64.5542 46.9828 35.8049 147.342 -0.0461 104.1866 -84.8656 18.3313 159.7926 -10.1608 -115.4338 90.1728 -9.4042 -150.2102 49.8495 -64.2115 175.2162 61.1552 -51.5549 -165.6158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00033 0.00044 0.00151 0.00219 0.00226 0.00257 0.00336 0.00375 0.00422 0.00507 0.00551 0.00599 0.00677 0.00747 0.00803 0.00895 0.00903 0.00991 0.01046 0.01115 0.01194 0.01213 0.01251 0.01342 0.01371 0.01423 0.01607 0.01658 0.01708 0.01940 0.02083 0.02170 0.02315 0.02407 0.02557 0.02752 0.02797 0.03259 0.03677 0.04207 0.04928 0.05357 0.05435 0.05916 0.06207 0.06364 0.06764 0.07343 0.08176 0.09709 0.10157 0.10908 0.14202 0.18179 0.20025 0.22904 0.24820 0.27644 0.29168 0.33536 0.38187 0.40286 0.41930 0.42874 0.43360 0.45080 0.45738 0.47050 0.47402 0.47758 0.50224 0.50847 0.50928 0.52493 0.52546 0.52647 0.52692 Angle between NR and scaled steps= 3.06 degrees. Angle between quadratic step and forces= 83.62 degrees. 1 2 3 0.03451779 0.00119926 0.00000071 0.00106596 0.00022884 0.00022884 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 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 2.66471 2.65405 2.65006 2.82427 1.95235 1.95476 2.87079 2.86249 1.86950 3.28210 1.86078 3.36753 1.85486 1.85639 3.46813 1.85078 1.85536 3.47609 3.44713 3.45406 1.82384 1.83105 1.82509 1.83354 3.43032 1.82582 1.83222 1.85089 1.82405 1.90284 1.90989 1.93555 1.94878 1.88342 1.88352 1.98374 1.97874 1.82380 1.73562 1.75773 1.85920 2.84012 1.77056 1.74348 1.86536 2.83243 1.70351 1.77771 1.85567 1.71185 2.15464 2.17564 1.78671 1.70780 1.80394 2.08981 1.73729 1.60182 1.84679 2.07387 2.08968 1.86445 1.68991 1.82072 1.83409 1.90170 1.83231 3.00797 3.01436 2.94339 3.06484 2.83934 2.89492 3.08556 3.16767 3.12714 3.15091 3.11807 3.02137 3.29083 3.14411 1.04359 -1.03594 -1.03943 -3.11897 3.13530 1.05576 1.74289 -0.14735 -0.38377 -2.27401 0.20322 -1.69839 2.32475 0.42315 1.57354 -0.26958 -0.18326 -2.02637 2.16997 0.23452 -1.86373 -2.35853 1.98921 -0.10904 2.40257 0.57712 0.68311 -1.14234 -1.63692 2.82082 -1.12668 0.82001 0.62491 2.57160 -0.00080 1.81840 -1.48118 0.31994 2.78891 -0.17734 -2.01470 1.57381 -0.16413 -2.62166 0.87004 -1.12070 3.05810 1.06736 -0.89980 -2.89054 -0.00004 -0.00000 -0.00012 -0.00002 0.00008 -0.00005 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 -0.00009 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 -0.00005 -0.00009 -0.00003 0.00002 0.00003 -0.00000 -0.00007 -0.00001 -0.00001 -0.00003 -0.00005 0.00010 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00004 0.00001 0.00001 0.00000 0.00012 -0.00003 -0.00001 0.00004 0.00011 -0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00009 0.00000 -0.00003 0.00000 -0.00003 0.00012 -0.00001 0.00010 -0.00002 -0.00005 0.00006 0.00002 -0.00005 -0.00007 0.00004 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00007 0.00005 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00006 -0.00006 0.00006 -0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00040 -0.00009 0.00057 0.00100 -0.00135 -0.00301 0.00424 0.00004 -0.00115 -0.00011 -0.00330 -0.00066 0.00011 0.00780 0.00055 -0.00009 -0.01613 -0.00254 -0.00247 -0.00011 -0.00018 0.00008 0.00013 -0.00009 0.00002 -0.00019 0.00029 -0.00011 0.00070 -0.00071 0.00008 0.00045 0.00020 -0.00071 0.00027 -0.00269 0.00083 0.00115 0.00126 0.00088 -0.00439 0.00236 -0.00002 -0.00020 0.00110 -0.00172 -0.00407 0.00002 0.00329 0.00108 -0.00030 0.02437 -0.00250 -0.00131 0.00402 0.00574 0.04197 -0.00139 -0.01111 -0.03137 0.00239 0.00260 -0.00029 0.01016 0.02209 0.00316 0.00069 -0.00042 -0.00009 -0.00579 0.00733 0.00241 -0.00900 -0.00054 0.00299 0.01277 0.01666 0.00486 0.00357 -0.02638 0.01066 0.01136 0.00963 0.01033 0.00939 0.01009 -0.00358 -0.00492 -0.00281 -0.00414 -0.00134 -0.00160 -0.00376 -0.00402 0.00254 0.00136 -0.00004 -0.00123 0.00663 0.00131 0.02759 0.00967 0.00436 0.03064 -0.00692 -0.00826 -0.00932 -0.01066 -0.01034 -0.01168 0.07309 0.09340 0.07652 0.09683 0.03281 0.03478 -0.03254 -0.03646 -0.03171 0.01028 0.00780 -0.00534 -0.00360 -0.00921 -0.06927 -0.10074 -0.03576 -0.06724 -0.09555 -0.12703 -0.00017 -0.00040 -0.00009 0.00057 0.00102 -0.00126 -0.00301 0.00433 0.00001 -0.00119 -0.00009 -0.00329 -0.00063 0.00011 0.00780 0.00055 -0.00013 -0.01609 -0.00254 -0.00255 -0.00011 -0.00018 0.00008 0.00013 -0.00014 0.00002 -0.00019 0.00023 -0.00011 0.00070 -0.00071 0.00007 0.00045 0.00020 -0.00071 0.00030 -0.00273 0.00085 0.00116 0.00127 0.00085 -0.00453 0.00239 -0.00005 -0.00028 0.00133 -0.00162 -0.00422 0.00003 0.00320 0.00111 -0.00022 0.02415 -0.00240 -0.00136 0.00390 0.00683 0.04184 -0.00219 -0.01155 -0.03212 0.00239 0.00260 -0.00029 0.00920 0.02211 0.00287 0.00054 -0.00045 -0.00025 -0.00646 0.00747 0.00241 -0.00957 -0.00048 0.00310 0.01250 0.01662 0.00525 0.00357 -0.02669 0.01066 0.01135 0.00964 0.01033 0.00939 0.01008 -0.00364 -0.00494 -0.00286 -0.00416 -0.00140 -0.00157 -0.00391 -0.00407 0.00255 0.00136 -0.00005 -0.00124 0.00672 0.00150 0.02779 0.00975 0.00452 0.03081 -0.00714 -0.00839 -0.00943 -0.01068 -0.01037 -0.01162 0.07326 0.09369 0.07640 0.09683 0.03278 0.03475 -0.03247 -0.03655 -0.03174 0.01036 0.00788 -0.00525 -0.00357 -0.00921 -0.06952 -0.10110 -0.03586 -0.06745 -0.09474 -0.12633 2.66455 2.65365 2.64997 2.82485 1.95337 1.95350 2.86778 2.86683 1.86952 3.28091 1.86069 3.36424 1.85423 1.85650 3.47594 1.85133 1.85522 3.46000 3.44459 3.45151 1.82373 1.83087 1.82517 1.83368 3.43017 1.82583 1.83203 1.85111 1.82394 1.90354 1.90918 1.93562 1.94923 1.88362 1.88281 1.98404 1.97600 1.82465 1.73679 1.75899 1.86004 2.83559 1.77295 1.74343 1.86508 2.83376 1.70189 1.77349 1.85569 1.71506 2.15575 2.17542 1.81086 1.70540 1.80257 2.09371 1.74412 1.64367 1.84460 2.06232 2.05756 1.86684 1.69251 1.82042 1.84329 1.92381 1.83518 3.00851 3.01391 2.94313 3.05837 2.84682 2.89733 3.07599 3.16719 3.13024 3.16341 3.13469 3.02661 3.29440 3.11741 1.05426 -1.02459 -1.02980 -3.10864 -3.13849 1.06585 1.73925 -0.15228 -0.38663 -2.27817 0.20181 -1.69995 2.32084 0.41908 1.57609 -0.26821 -0.18331 -2.02761 2.17669 0.23602 -1.83595 -2.34878 1.99373 -0.07824 2.39543 0.56873 0.67368 -1.15301 -1.64729 2.80920 -1.05342 0.91370 0.70132 2.66844 0.03197 1.85315 -1.51366 0.28340 2.75717 -0.16698 -2.00682 1.56856 -0.16770 -2.63087 0.80051 -1.22181 3.02224 0.99992 -0.99455 -3.01687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000040 0.258303 0.034356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.032860e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.9366740354 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) -0.0311940913 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410106 0.000000 1.404463 2.291738 0.000000 1.402353 2.295765 2.322245 0.000000 1.494542 2.392822 2.344635 2.343041 0.000000 2.130804 2.682351 2.623085 3.267962 1.033140 0.000000 2.128451 2.675804 3.268901 2.625344 1.034414 1.634754 0.000000 4.203913 3.432636 5.129417 5.114884 3.756801 3.366699 3.336969 0.000000 4.184121 2.941372 4.791801 5.173690 4.451644 4.113305 4.413050 2.172308 0.000000 3.421946 3.556150 4.696157 3.635920 2.544151 2.921418 1.514766 3.070079 4.614727 0.000000 3.719189 3.584403 4.916771 4.219020 2.829281 2.876777 1.935427 2.197130 3.996823 0.981552 0.000000 3.436209 3.577495 3.646461 4.705220 2.546623 1.519159 2.917447 3.134867 3.917942 3.806079 3.383313 0.000000 3.393190 3.357963 3.348996 4.768812 2.915656 1.964062 3.455163 3.361844 3.561089 4.448535 4.021466 0.979388 0.000000 3.351827 3.290922 4.731423 3.331022 2.897370 3.434434 1.952596 3.240089 4.468453 0.982358 1.573839 4.419803 4.913308 0.000000 3.720038 3.581407 4.211669 4.920520 2.835038 1.945348 2.880688 2.250015 3.386687 3.396532 2.766275 0.981812 1.575273 3.995586 0.000000 4.400145 3.922561 5.307770 5.315461 3.615802 3.132850 3.130010 0.989298 3.078790 2.787818 1.835257 2.779172 3.267899 3.242887 1.827808 0.000000 5.364962 4.841361 6.254918 6.258889 4.547986 4.027784 4.020803 1.564244 3.574801 3.477642 2.500487 3.478467 3.968042 3.936421 2.505715 0.965135 0.000000 4.074673 2.849361 4.943672 4.882685 4.257825 4.074720 4.007714 1.736813 0.984684 3.946761 3.349031 4.102868 3.959551 3.698727 3.458657 2.713717 3.223244 0.000000 3.211621 1.964352 4.169630 3.935827 3.565885 3.566903 3.360285 2.101209 1.532754 3.476758 3.090524 3.929623 3.801878 3.128500 3.439485 2.942474 3.654717 0.968952 0.000000 3.520408 3.285319 2.955051 4.874635 3.792332 3.163477 4.532426 4.432140 3.641657 5.677849 5.355692 2.785185 1.839465 5.895314 3.284900 4.680306 5.403428 4.307812 4.068789 0.000000 4.297683 4.185570 3.495664 5.613775 4.553276 3.898473 5.361246 5.315677 4.490406 6.560313 6.245306 3.399763 2.465526 6.818802 4.003360 5.511600 6.182297 5.218051 5.018284 0.965795 0.000000 2.793514 2.781869 2.031640 4.081603 3.299195 2.894198 4.143741 4.670197 3.930005 5.421369 5.263698 2.998362 2.217348 5.572042 3.574618 4.924185 5.749506 4.456319 4.009279 0.970268 1.544313 0.000000 3.530868 3.253626 4.887273 3.005114 3.816927 4.545690 3.187237 4.312675 4.788762 2.780073 3.288804 5.677438 5.932468 1.824141 5.340596 4.654042 5.360477 4.006490 3.262344 6.435581 7.363868 5.964676 0.000000 3.676401 3.021443 4.973976 3.380425 4.134511 4.725908 3.590023 3.987898 4.143065 3.230405 3.484960 5.699128 5.834119 2.298100 5.292615 4.517645 5.190692 3.351044 2.656504 6.188402 7.130214 5.792164 0.966180 0.000000 2.798318 2.752570 4.095091 2.077650 3.307296 4.143855 2.894047 4.569377 4.854686 2.962302 3.556478 5.415415 5.605657 2.165154 5.242386 4.892475 5.705212 4.217764 3.339870 5.962681 6.850265 5.380256 0.969567 1.528706 0.000000 4.790564 3.717714 4.890649 5.978030 5.155382 4.613617 5.429504 3.536865 1.782019 5.974412 5.369764 4.079051 3.364471 5.959241 3.844082 4.224715 4.670521 2.764666 3.098673 2.793692 3.378904 3.379114 6.297512 5.693847 6.173071 0.000000 4.199926 3.334610 4.111879 5.474356 4.557232 3.971858 4.987225 3.672311 2.245757 5.752316 5.231503 3.455750 2.624104 5.817146 3.439052 4.217922 4.790666 3.140460 3.230345 1.815246 2.432765 2.446102 6.230787 5.743094 5.976570 0.979447 0.000000 5.486209 4.496759 5.579022 6.730489 5.642425 4.969199 5.876734 3.650922 2.285823 6.339067 5.629960 4.154150 3.485950 6.429543 3.853207 4.226122 4.503226 3.219011 3.727792 3.180953 3.635009 3.936328 6.958885 6.377896 6.896304 0.965245 1.542682 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:-.8747,1.4634,-.0893;-.283,.6159,-1.0485;-.1063,2.6336,.0237;-2.1952,1.7458,-.4677;-.9114,.8062,1.2525;.022,.5528,1.6157;-1.442,-.0817,1.2602;.678,-2.4323,.2038;1.6541,-1.5462,-1.5228;-2.0514,-1.4681,1.2266;-1.2298,-2.0047,1.2062;1.3604,-.006,2.0678;1.9727,.4171,1.4311;-2.4183,-1.4842,.3154;1.257,-.9407,1.7856;.5352,-2.5069,1.1799;.842,-3.3864,1.4325;.7785,-1.994,-1.4738;.1505,-1.2563,-1.4557;2.6376,1.5425,.1369;3.3415,2.1653,.3591;1.8486,2.0829,-.0271;-3.0979,-.9954,-1.3053;-2.4552,-1.2701,-1.9724;-2.951,-.0419,-1.209;3.1854,-.6348,-1.5257;3.0174,.1476,-.9609;3.8548,-1.1448,-1.0529; 0.6174859 0.4974669 0.4026779 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= 1.46D-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 -936.556775889094 -936.556775889 1 9.335071435907e+02 -4.135115266503e+03 1.307134998052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D+01 9.58D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.78D+00 1.36D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.66D-02 2.19D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.02D-04 8.47D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.95D-07 5.14D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.63D-10 1.38D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.31D-13 4.63D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.33D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.531 1.621 106.404 2.393 -1.104 99.984 101.311 0.245 101.283 2.071 -0.468 93.299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7884.100S Fri May 5 12:55:01 2023 -24.65668 -24.65599 -24.65319 -19.16583 -19.14369 -19.13547 -19.13018 -19.12998 -19.12912 -19.12648 -19.12102 -6.87430 -1.21313 -1.17051 -1.16652 -1.06717 -1.03419 -1.02750 -1.02336 -1.01759 -1.01439 -1.00686 -1.00052 -0.59704 -0.57578 -0.55425 -0.54761 -0.54550 -0.54170 -0.53634 -0.53466 -0.53236 -0.52318 -0.51180 -0.50383 -0.44090 -0.43866 -0.43343 -0.43048 -0.42418 -0.41387 -0.40908 -0.40330 -0.39828 -0.39457 -0.39029 -0.38374 -0.38065 -0.37405 -0.34060 -0.33540 -0.33163 -0.32989 -0.32717 -0.32615 -0.31993 -0.00626 0.01632 0.02527 0.03365 0.05806 0.06310 0.07769 0.08671 0.09283 0.10537 0.11741 0.12710 0.13165 0.13854 0.14392 0.14579 0.14925 0.16013 0.16186 0.16866 0.17508 0.17768 0.18555 0.19086 0.19447 0.19988 0.20651 0.20950 0.21290 0.21993 0.22491 0.23518 0.23610 0.24058 0.24790 0.25206 0.25690 0.26593 0.26965 0.26980 0.27679 0.28412 0.28542 0.28690 0.29127 0.29277 0.29692 0.30225 0.30528 0.31959 0.32871 0.34796 0.35525 0.36054 0.36410 0.37483 0.39195 0.41203 0.42824 0.43770 0.45473 0.46602 0.46880 0.47949 0.48484 0.49649 0.50667 0.51317 0.51728 0.52290 0.53594 0.55697 0.56492 0.56735 0.57544 0.58652 0.59719 0.59927 0.60874 0.61413 0.63046 0.64569 0.65852 0.67176 0.68011 0.69557 0.71751 0.79919 0.91595 0.94563 0.95271 0.95900 0.97080 0.97689 0.98536 0.98989 0.99605 1.00493 1.01810 1.02476 1.03764 1.04626 1.05259 1.06439 1.07320 1.08304 1.08492 1.08788 1.09640 1.11125 1.13118 1.14035 1.14394 1.16595 1.22685 1.23837 1.26317 1.27065 1.27560 1.28833 1.29470 1.30201 1.31372 1.32811 1.33886 1.34871 1.35410 1.36539 1.37511 1.38075 1.38490 1.39650 1.40386 1.42169 1.43213 1.43537 1.45286 1.45413 1.46046 1.48512 1.49335 1.50583 1.51149 1.51840 1.54544 1.55251 1.57462 1.58172 1.60270 1.62517 1.63042 1.64816 1.66092 1.67062 1.68334 1.70112 1.73396 1.73970 1.74917 1.76780 1.78875 1.81122 1.82186 1.83214 1.84459 1.97176 2.01797 2.02782 2.03362 2.03665 2.04528 2.08970 2.13593 2.16254 2.19213 2.20755 2.22222 2.23512 2.26921 2.28790 2.30034 2.30258 2.34987 2.37081 2.41472 2.43866 2.46256 2.49657 2.54829 2.56756 2.59984 2.62210 2.67464 2.69031 2.70473 2.72542 2.73866 2.75133 2.80246 2.80395 2.83297 2.87111 2.89339 2.96147 3.06167 3.08326 3.09335 3.09829 3.10667 3.11471 3.12137 3.13739 3.14427 3.14900 3.15262 3.16397 3.17055 3.19409 3.25055 3.30013 3.30257 3.31214 3.31867 3.32074 3.32600 3.33706 3.36673 3.45076 3.61042 3.66973 3.68416 3.70074 3.70730 3.71562 3.74411 3.76933 3.79266 3.80808 3.81500 3.82359 3.83088 3.83282 3.87411 3.88812 3.89229 3.90502 3.91818 3.92077 3.93123 3.94290 3.94805 3.96756 3.97608 4.08418 4.23598 4.25149 4.38782 4.65319 4.65738 4.99223 5.00786 5.01001 5.02573 5.02977 5.04005 5.05669 5.13191 5.35830 5.37602 5.38751 5.41454 5.43551 5.45457 5.47211 5.54777 5.61024 5.62090 5.64607 5.66446 5.68094 5.69196 5.72830 5.74128 6.32333 6.32673 6.37794 6.41022 6.43316 6.45837 6.48468 6.61495 6.63889 14.56552 49.87703 49.89206 49.89258 49.90249 49.92473 49.93374 49.95021 49.99259 66.81999 66.83519 66.86622 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 0.927171 -0.423285 -0.403076 -0.388800 -0.843283 0.524061 0.526681 0.395477 0.415176 -0.806543 0.407008 -0.739288 0.391862 0.421190 0.379756 -0.752067 0.360562 -0.722847 0.328077 -0.680253 0.354619 0.325018 -0.608567 0.304246 0.309371 -0.716517 0.403564 0.310686 -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 0.927171 -0.423285 -0.403076 -0.388800 0.207459 0.021655 0.032330 0.003972 0.020406 -0.000616 0.005050 -0.002266 0.00000 3.21963822e+00 -1.16545638e+00 4.95338388e-01 1.07531331e+02 1.62137524e+00 1.06403939e+02 2.39302685e+00 -1.10386009e+00 9.99841283e+01 -18.7481 -14.1755 0.0004 0.0009 0.0011 13.8236 21.5914 37.3995 50.8826 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 12.8974 36.4761 50.2743 60.4191 65.0933 71.4747 78.4399 100.7540 110.9412 115.3213 121.3469 132.1376 161.7196 189.6880 194.8778 201.5568 210.5198 219.2346 232.3280 236.7665 240.9572 256.4807 259.8714 288.0660 298.9032 301.7584 321.9685 363.6888 367.5899 374.9427 401.2732 416.0686 441.9168 492.6012 493.9464 507.7240 512.2229 550.9529 587.6317 600.9303 636.1289 683.0739 716.9421 738.7694 760.4856 789.0841 825.2349 857.3878 942.3538 996.6897 1021.1596 1056.9184 1214.7305 1340.2056 1598.9884 1604.6239 1611.2813 1612.5435 1623.2252 1639.6559 1656.5739 1773.0862 2395.0273 2596.4583 3288.7995 3410.8345 3449.8153 3465.5789 3495.8353 3510.4258 3537.3180 3720.9692 3740.4023 3759.0864 3828.8225 3829.3508 3833.9703 3836.9743 4.7039 7.4347 6.8360 7.6537 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5567759 9.425E-10 5.054E-5 0.209775 0.2337347 -936.3230412 -936.322097 -936.4003452 4.0807257,4.4807031,-8.5614288,2.526158,-7.4637922,2.9091116 C01 [X(B1F3H16O8)] -3.1080091 1.4249415 0.5287154 2.3170582 0.0109694 -0.0062737 0.0100762 2.3417149 0.04702 -0.0163487 0.0946242 2.3585252 -0.7220878 0.1673012 -0.1995233 0.1990171 -0.9461261 0.3243393 -0.2046345 0.2966065 -0.9893004 -0.959665 -0.3322361 0.0567333 -0.3023568 -1.0637613 0.0522597 0.0403525 0.0428276 -0.5966154 -1.2090504 0.1690822 0.2173795 0.1434802 -0.7247374 -0.0356507 0.2403639 -0.0532778 -0.6777861 -1.3958518 -0.1366431 0.1988014 -0.1329721 -1.3940527 -0.3155969 0.2043619 -0.3494501 -1.1958824 1.358833 -0.4510286 -0.4341862 -0.4413035 0.5510682 0.1471124 -0.4098864 0.1351722 0.5579005 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-0.000010199 -0.000010008 -0.000010110 0.000005720 0.000081591 -0.000038868 0.000100202 -0.000001325 0.000055947 -0.000099729 -0.000014170 -0.000038082 -0.000021678 -0.000050732 -0.000008071 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:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; 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/ CONF49 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 56 957.9366740354 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) -0.0311940913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410106 0.000000 1.404463 2.291738 0.000000 1.402353 2.295765 2.322245 0.000000 1.494542 2.392822 2.344635 2.343041 0.000000 2.130804 2.682351 2.623085 3.267962 1.033140 0.000000 2.128451 2.675804 3.268901 2.625344 1.034414 1.634754 0.000000 4.203913 3.432636 5.129417 5.114884 3.756801 3.366699 3.336969 0.000000 4.184121 2.941372 4.791801 5.173690 4.451644 4.113305 4.413050 2.172308 0.000000 3.421946 3.556150 4.696157 3.635920 2.544151 2.921418 1.514766 3.070079 4.614727 0.000000 3.719189 3.584403 4.916771 4.219020 2.829281 2.876777 1.935427 2.197130 3.996823 0.981552 0.000000 3.436209 3.577495 3.646461 4.705220 2.546623 1.519159 2.917447 3.134867 3.917942 3.806079 3.383313 0.000000 3.393190 3.357963 3.348996 4.768812 2.915656 1.964062 3.455163 3.361844 3.561089 4.448535 4.021466 0.979388 0.000000 3.351827 3.290922 4.731423 3.331022 2.897370 3.434434 1.952596 3.240089 4.468453 0.982358 1.573839 4.419803 4.913308 0.000000 3.720038 3.581407 4.211669 4.920520 2.835038 1.945348 2.880688 2.250015 3.386687 3.396532 2.766275 0.981812 1.575273 3.995586 0.000000 4.400145 3.922561 5.307770 5.315461 3.615802 3.132850 3.130010 0.989298 3.078790 2.787818 1.835257 2.779172 3.267899 3.242887 1.827808 0.000000 5.364962 4.841361 6.254918 6.258889 4.547986 4.027784 4.020803 1.564244 3.574801 3.477642 2.500487 3.478467 3.968042 3.936421 2.505715 0.965135 0.000000 4.074673 2.849361 4.943672 4.882685 4.257825 4.074720 4.007714 1.736813 0.984684 3.946761 3.349031 4.102868 3.959551 3.698727 3.458657 2.713717 3.223244 0.000000 3.211621 1.964352 4.169630 3.935827 3.565885 3.566903 3.360285 2.101209 1.532754 3.476758 3.090524 3.929623 3.801878 3.128500 3.439485 2.942474 3.654717 0.968952 0.000000 3.520408 3.285319 2.955051 4.874635 3.792332 3.163477 4.532426 4.432140 3.641657 5.677849 5.355692 2.785185 1.839465 5.895314 3.284900 4.680306 5.403428 4.307812 4.068789 0.000000 4.297683 4.185570 3.495664 5.613775 4.553276 3.898473 5.361246 5.315677 4.490406 6.560313 6.245306 3.399763 2.465526 6.818802 4.003360 5.511600 6.182297 5.218051 5.018284 0.965795 0.000000 2.793514 2.781869 2.031640 4.081603 3.299195 2.894198 4.143741 4.670197 3.930005 5.421369 5.263698 2.998362 2.217348 5.572042 3.574618 4.924185 5.749506 4.456319 4.009279 0.970268 1.544313 0.000000 3.530868 3.253626 4.887273 3.005114 3.816927 4.545690 3.187237 4.312675 4.788762 2.780073 3.288804 5.677438 5.932468 1.824141 5.340596 4.654042 5.360477 4.006490 3.262344 6.435581 7.363868 5.964676 0.000000 3.676401 3.021443 4.973976 3.380425 4.134511 4.725908 3.590023 3.987898 4.143065 3.230405 3.484960 5.699128 5.834119 2.298100 5.292615 4.517645 5.190692 3.351044 2.656504 6.188402 7.130214 5.792164 0.966180 0.000000 2.798318 2.752570 4.095091 2.077650 3.307296 4.143855 2.894047 4.569377 4.854686 2.962302 3.556478 5.415415 5.605657 2.165154 5.242386 4.892475 5.705212 4.217764 3.339870 5.962681 6.850265 5.380256 0.969567 1.528706 0.000000 4.790564 3.717714 4.890649 5.978030 5.155382 4.613617 5.429504 3.536865 1.782019 5.974412 5.369764 4.079051 3.364471 5.959241 3.844082 4.224715 4.670521 2.764666 3.098673 2.793692 3.378904 3.379114 6.297512 5.693847 6.173071 0.000000 4.199926 3.334610 4.111879 5.474356 4.557232 3.971858 4.987225 3.672311 2.245757 5.752316 5.231503 3.455750 2.624104 5.817146 3.439052 4.217922 4.790666 3.140460 3.230345 1.815246 2.432765 2.446102 6.230787 5.743094 5.976570 0.979447 0.000000 5.486209 4.496759 5.579022 6.730489 5.642425 4.969199 5.876734 3.650922 2.285823 6.339067 5.629960 4.154150 3.485950 6.429543 3.853207 4.226122 4.503226 3.219011 3.727792 3.180953 3.635009 3.936328 6.958885 6.377896 6.896304 0.965245 1.542682 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:-.8747,1.4634,-.0893;-.283,.6159,-1.0485;-.1063,2.6336,.0237;-2.1952,1.7458,-.4677;-.9114,.8062,1.2525;.022,.5528,1.6157;-1.442,-.0817,1.2602;.678,-2.4323,.2038;1.6541,-1.5462,-1.5228;-2.0514,-1.4681,1.2266;-1.2298,-2.0047,1.2062;1.3604,-.006,2.0678;1.9727,.4171,1.4311;-2.4183,-1.4842,.3154;1.257,-.9407,1.7856;.5352,-2.5069,1.1799;.842,-3.3864,1.4325;.7785,-1.994,-1.4738;.1505,-1.2563,-1.4557;2.6376,1.5425,.1369;3.3415,2.1653,.3591;1.8486,2.0829,-.0271;-3.0979,-.9954,-1.3053;-2.4552,-1.2701,-1.9724;-2.951,-.0419,-1.209;3.1854,-.6348,-1.5257;3.0174,.1476,-.9609;3.8548,-1.1448,-1.0529; 0.6174859 0.4974669 0.4026779 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= 1.46D-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 -936.556775889108 -936.556775889 1 9.335071415873e+02 -4.135115266766e+03 1.307135000318e+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. PT111.200S Fri May 5 12:55:15 2023 -24.65668 -24.65599 -24.65319 -19.16583 -19.14369 -19.13547 -19.13018 -19.12998 -19.12912 -19.12648 -19.12102 -6.87430 -1.21313 -1.17051 -1.16652 -1.06717 -1.03419 -1.02750 -1.02336 -1.01759 -1.01439 -1.00686 -1.00052 -0.59704 -0.57578 -0.55425 -0.54761 -0.54550 -0.54170 -0.53634 -0.53466 -0.53236 -0.52318 -0.51180 -0.50383 -0.44090 -0.43866 -0.43343 -0.43048 -0.42418 -0.41387 -0.40908 -0.40330 -0.39828 -0.39457 -0.39029 -0.38374 -0.38065 -0.37405 -0.34060 -0.33540 -0.33163 -0.32989 -0.32717 -0.32615 -0.31993 -0.00626 0.01632 0.02527 0.03365 0.05806 0.06310 0.07769 0.08671 0.09283 0.10537 0.11741 0.12710 0.13165 0.13854 0.14392 0.14579 0.14925 0.16013 0.16186 0.16866 0.17508 0.17768 0.18555 0.19086 0.19447 0.19988 0.20651 0.20950 0.21290 0.21993 0.22491 0.23518 0.23610 0.24058 0.24790 0.25206 0.25690 0.26593 0.26965 0.26980 0.27679 0.28412 0.28542 0.28690 0.29127 0.29277 0.29692 0.30225 0.30528 0.31959 0.32871 0.34796 0.35525 0.36054 0.36410 0.37483 0.39195 0.41203 0.42824 0.43770 0.45473 0.46602 0.46880 0.47949 0.48484 0.49649 0.50667 0.51317 0.51728 0.52290 0.53594 0.55697 0.56492 0.56735 0.57544 0.58652 0.59719 0.59927 0.60874 0.61413 0.63046 0.64569 0.65852 0.67176 0.68011 0.69557 0.71751 0.79919 0.91595 0.94563 0.95271 0.95900 0.97080 0.97689 0.98536 0.98989 0.99605 1.00493 1.01810 1.02476 1.03764 1.04626 1.05259 1.06439 1.07320 1.08304 1.08492 1.08788 1.09640 1.11125 1.13118 1.14035 1.14394 1.16595 1.22685 1.23837 1.26317 1.27065 1.27560 1.28833 1.29470 1.30201 1.31372 1.32811 1.33886 1.34871 1.35410 1.36539 1.37511 1.38075 1.38490 1.39650 1.40386 1.42169 1.43213 1.43537 1.45286 1.45413 1.46046 1.48512 1.49335 1.50583 1.51149 1.51840 1.54544 1.55251 1.57462 1.58172 1.60270 1.62517 1.63042 1.64816 1.66092 1.67062 1.68334 1.70112 1.73396 1.73970 1.74917 1.76780 1.78875 1.81122 1.82186 1.83214 1.84459 1.97176 2.01797 2.02782 2.03362 2.03665 2.04528 2.08970 2.13593 2.16254 2.19213 2.20755 2.22222 2.23512 2.26921 2.28790 2.30034 2.30258 2.34987 2.37081 2.41472 2.43866 2.46256 2.49657 2.54829 2.56756 2.59984 2.62210 2.67464 2.69031 2.70473 2.72542 2.73866 2.75133 2.80246 2.80395 2.83297 2.87111 2.89339 2.96147 3.06167 3.08326 3.09335 3.09829 3.10667 3.11471 3.12137 3.13739 3.14427 3.14900 3.15262 3.16397 3.17055 3.19409 3.25055 3.30013 3.30257 3.31214 3.31867 3.32074 3.32600 3.33706 3.36673 3.45076 3.61042 3.66973 3.68416 3.70074 3.70730 3.71562 3.74411 3.76933 3.79266 3.80808 3.81500 3.82359 3.83088 3.83282 3.87411 3.88811 3.89229 3.90502 3.91818 3.92077 3.93123 3.94290 3.94805 3.96756 3.97608 4.08418 4.23598 4.25149 4.38782 4.65319 4.65738 4.99223 5.00786 5.01001 5.02573 5.02977 5.04005 5.05669 5.13191 5.35830 5.37602 5.38751 5.41454 5.43551 5.45457 5.47211 5.54777 5.61024 5.62090 5.64607 5.66446 5.68094 5.69196 5.72830 5.74128 6.32333 6.32673 6.37794 6.41022 6.43316 6.45837 6.48468 6.61495 6.63889 14.56552 49.87703 49.89206 49.89258 49.90249 49.92473 49.93374 49.95021 49.99259 66.81999 66.83519 66.86622 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 0.927171 -0.423285 -0.403076 -0.388800 -0.843283 0.524061 0.526681 0.395477 0.415176 -0.806543 0.407008 -0.739288 0.391862 0.421190 0.379756 -0.752067 0.360562 -0.722847 0.328077 -0.680253 0.354619 0.325018 -0.608567 0.304246 0.309372 -0.716517 0.403564 0.310686 -0.00000 8.1835 -2.9623 1.2590 8.7938 -72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855 5.4949 6.2371 -11.7320 3.6447 9.7277 -3.9855 136.9982 -35.6340 -15.0668 58.2530 24.8969 14.9910 -22.0072 4.9279 25.3297 -9.6972 -1568.0061 -1050.9635 -798.9504 -37.7989 35.7480 23.1183 -88.8273 52.7168 -26.8326 -396.5071 -490.8961 -315.8368 20.9759 43.6463 -3.0016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-048 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5567759 RMSD=1.037e-09 Dipole=-3.1080092,1.4249415,0.5287155 Quadrupole=4.0807248,4.4807018,-8.5614265,2.5261576,-7.4637911,2.9091126 PG=C01 [X(B1F3H16O8)] 0 0.7309760003 -1.4924349238 -0.0513017416 0 0.1769964341 -0.6411395847 -1.0294644623 0 -0.1190893354 -2.595625838 0.1300102343 0 2.0152743729 -1.8889195909 -0.4512653789 0 0.8551516663 -0.78732227 1.2605869766 0 -0.0459026899 -0.4497070125 1.6367460432 0 1.4506485723 0.0574013233 1.2177060823 0 -0.5171401174 2.518310927 0.1190286212 0 -1.6058876732 1.6411254184 -1.5435282489 0 2.1607716849 1.3911231734 1.1108041633 0 1.3813260757 1.9873130261 1.0892080767 0 -1.3252786727 0.2263881065 2.0992789897 0 -1.9854552137 -0.1739212105 1.4966840905 0 2.5015290596 1.3432885127 0.1906831863 0 -1.1604189354 1.1386449321 1.7759171905 0 -0.3412814724 2.6203912811 1.0872046087 0 -0.5740724428 3.5299659956 1.310738976 0 -0.6982165273 2.0227983053 -1.5357213794 0 -0.126861113 1.2409088319 -1.503009142 0 -2.7694250493 -1.2959943148 0.2678730912 0 -3.5112848747 -1.8542699324 0.533829979 0 -2.0280411611 -1.9007113648 0.106355053 0 3.0959514357 0.7406032602 -1.4251514196 0 2.4567227343 1.0366000116 -2.08642022 0 2.8809844115 -0.1944666683 -1.2855334115 0 -3.2004720239 0.8490519145 -1.4692774408 0 -3.0753220825 0.079125418 -0.8769378579 0 -3.8160404197 1.4266353899 -1.0011201734 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:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; 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/ CONF49 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 56 957.9366740354 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) -0.0311940913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410106 0.000000 1.404463 2.291738 0.000000 1.402353 2.295765 2.322245 0.000000 1.494542 2.392822 2.344635 2.343041 0.000000 2.130804 2.682351 2.623085 3.267962 1.033140 0.000000 2.128451 2.675804 3.268901 2.625344 1.034414 1.634754 0.000000 4.203913 3.432636 5.129417 5.114884 3.756801 3.366699 3.336969 0.000000 4.184121 2.941372 4.791801 5.173690 4.451644 4.113305 4.413050 2.172308 0.000000 3.421946 3.556150 4.696157 3.635920 2.544151 2.921418 1.514766 3.070079 4.614727 0.000000 3.719189 3.584403 4.916771 4.219020 2.829281 2.876777 1.935427 2.197130 3.996823 0.981552 0.000000 3.436209 3.577495 3.646461 4.705220 2.546623 1.519159 2.917447 3.134867 3.917942 3.806079 3.383313 0.000000 3.393190 3.357963 3.348996 4.768812 2.915656 1.964062 3.455163 3.361844 3.561089 4.448535 4.021466 0.979388 0.000000 3.351827 3.290922 4.731423 3.331022 2.897370 3.434434 1.952596 3.240089 4.468453 0.982358 1.573839 4.419803 4.913308 0.000000 3.720038 3.581407 4.211669 4.920520 2.835038 1.945348 2.880688 2.250015 3.386687 3.396532 2.766275 0.981812 1.575273 3.995586 0.000000 4.400145 3.922561 5.307770 5.315461 3.615802 3.132850 3.130010 0.989298 3.078790 2.787818 1.835257 2.779172 3.267899 3.242887 1.827808 0.000000 5.364962 4.841361 6.254918 6.258889 4.547986 4.027784 4.020803 1.564244 3.574801 3.477642 2.500487 3.478467 3.968042 3.936421 2.505715 0.965135 0.000000 4.074673 2.849361 4.943672 4.882685 4.257825 4.074720 4.007714 1.736813 0.984684 3.946761 3.349031 4.102868 3.959551 3.698727 3.458657 2.713717 3.223244 0.000000 3.211621 1.964352 4.169630 3.935827 3.565885 3.566903 3.360285 2.101209 1.532754 3.476758 3.090524 3.929623 3.801878 3.128500 3.439485 2.942474 3.654717 0.968952 0.000000 3.520408 3.285319 2.955051 4.874635 3.792332 3.163477 4.532426 4.432140 3.641657 5.677849 5.355692 2.785185 1.839465 5.895314 3.284900 4.680306 5.403428 4.307812 4.068789 0.000000 4.297683 4.185570 3.495664 5.613775 4.553276 3.898473 5.361246 5.315677 4.490406 6.560313 6.245306 3.399763 2.465526 6.818802 4.003360 5.511600 6.182297 5.218051 5.018284 0.965795 0.000000 2.793514 2.781869 2.031640 4.081603 3.299195 2.894198 4.143741 4.670197 3.930005 5.421369 5.263698 2.998362 2.217348 5.572042 3.574618 4.924185 5.749506 4.456319 4.009279 0.970268 1.544313 0.000000 3.530868 3.253626 4.887273 3.005114 3.816927 4.545690 3.187237 4.312675 4.788762 2.780073 3.288804 5.677438 5.932468 1.824141 5.340596 4.654042 5.360477 4.006490 3.262344 6.435581 7.363868 5.964676 0.000000 3.676401 3.021443 4.973976 3.380425 4.134511 4.725908 3.590023 3.987898 4.143065 3.230405 3.484960 5.699128 5.834119 2.298100 5.292615 4.517645 5.190692 3.351044 2.656504 6.188402 7.130214 5.792164 0.966180 0.000000 2.798318 2.752570 4.095091 2.077650 3.307296 4.143855 2.894047 4.569377 4.854686 2.962302 3.556478 5.415415 5.605657 2.165154 5.242386 4.892475 5.705212 4.217764 3.339870 5.962681 6.850265 5.380256 0.969567 1.528706 0.000000 4.790564 3.717714 4.890649 5.978030 5.155382 4.613617 5.429504 3.536865 1.782019 5.974412 5.369764 4.079051 3.364471 5.959241 3.844082 4.224715 4.670521 2.764666 3.098673 2.793692 3.378904 3.379114 6.297512 5.693847 6.173071 0.000000 4.199926 3.334610 4.111879 5.474356 4.557232 3.971858 4.987225 3.672311 2.245757 5.752316 5.231503 3.455750 2.624104 5.817146 3.439052 4.217922 4.790666 3.140460 3.230345 1.815246 2.432765 2.446102 6.230787 5.743094 5.976570 0.979447 0.000000 5.486209 4.496759 5.579022 6.730489 5.642425 4.969199 5.876734 3.650922 2.285823 6.339067 5.629960 4.154150 3.485950 6.429543 3.853207 4.226122 4.503226 3.219011 3.727792 3.180953 3.635009 3.936328 6.958885 6.377896 6.896304 0.965245 1.542682 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:-.8747,1.4634,-.0893;-.283,.6159,-1.0485;-.1063,2.6336,.0237;-2.1952,1.7458,-.4677;-.9114,.8062,1.2525;.022,.5528,1.6157;-1.442,-.0817,1.2602;.678,-2.4323,.2038;1.6541,-1.5462,-1.5228;-2.0514,-1.4681,1.2266;-1.2298,-2.0047,1.2062;1.3604,-.006,2.0678;1.9727,.4171,1.4311;-2.4183,-1.4842,.3154;1.257,-.9407,1.7856;.5352,-2.5069,1.1799;.842,-3.3864,1.4325;.7785,-1.994,-1.4738;.1505,-1.2563,-1.4557;2.6376,1.5425,.1369;3.3415,2.1653,.3591;1.8486,2.0829,-.0271;-3.0979,-.9954,-1.3053;-2.4552,-1.2701,-1.9724;-2.951,-.0419,-1.209;3.1854,-.6348,-1.5257;3.0174,.1476,-.9609;3.8548,-1.1448,-1.0529; 0.6174859 0.4974669 0.4026779 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= 1.46D-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 -936.556775889108 -936.556775889 1 9.335071415873e+02 -4.135115266766e+03 1.307135000318e+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 7.7031 160.95 0.0292 0.000 56 57 0.67923 56 59 -0.12942 -936.273692765 2 Singlet-A 7.8639 157.66 0.0458 0.000 51 57 0.10196 54 57 0.50609 54 58 -0.17349 55 57 0.39221 3 Singlet-A 7.8774 157.39 0.0579 0.000 51 57 -0.10141 54 57 -0.37453 54 58 0.15689 55 57 0.52998 4 Singlet-A 7.9981 155.02 0.0360 0.000 52 57 -0.11725 53 57 0.65674 53 59 -0.14663 5 Singlet-A 8.0662 153.71 0.0783 0.000 52 57 0.66748 52 58 0.10697 53 57 0.12370 6 Singlet-A 8.1195 152.70 0.0466 0.000 51 57 0.63034 51 58 -0.16092 54 57 -0.18596 7 Singlet-A 8.2138 150.95 0.0895 0.000 50 57 0.63034 50 58 0.24924 8 Singlet-A 8.5004 145.86 0.0004 0.000 55 57 -0.13666 56 58 0.67924 9 Singlet-A 8.6495 143.34 0.0013 0.000 55 57 -0.12537 55 58 0.64523 55 62 -0.11208 56 57 -0.11820 56 59 -0.12373 10 Singlet-A 8.6742 142.93 0.0080 0.000 51 57 0.13931 54 57 0.22408 54 58 0.64227 11 Singlet-A 8.7489 141.71 0.0124 0.000 55 58 0.14337 56 57 0.12129 56 59 0.64867 56 61 -0.12861 12 Singlet-A 8.7938 140.99 0.0041 0.000 52 57 -0.11589 52 58 0.61898 53 58 -0.27313 13 Singlet-A 8.8558 140.00 0.0033 0.000 52 58 0.28207 53 58 0.62273 14 Singlet-A 8.8884 139.49 0.0241 0.000 51 57 0.16248 51 58 0.56304 53 59 0.13633 55 59 0.26070 56 60 0.12156 15 Singlet-A 8.9002 139.31 0.0419 0.000 51 58 -0.31228 53 57 0.14061 53 59 0.33910 53 60 -0.13487 53 61 -0.12659 54 59 0.15966 55 59 0.30006 56 60 0.18902 16 Singlet-A 8.9097 139.16 0.0233 0.000 51 58 -0.11983 53 57 -0.12481 53 59 -0.36410 53 60 0.14330 53 61 0.13662 54 59 -0.14581 55 59 0.44420 17 Singlet-A 8.9648 138.30 0.0012 0.000 50 58 0.10759 53 59 -0.19213 54 59 0.63718 18 Singlet-A 8.9749 138.15 0.0051 0.000 50 57 -0.23886 50 58 0.59320 54 59 -0.12494 55 59 -0.12774 19 Singlet-A 8.9975 137.80 0.0001 0.000 53 59 -0.12847 55 59 -0.21686 56 60 0.63040 20 Singlet-A 9.0444 137.08 0.0035 0.000 49 57 -0.13549 52 59 0.65629 53 59 -0.12722 PT5286.600S Fri May 5 13:06:17 2023 -24.65668 -24.65599 -24.65319 -19.16583 -19.14369 -19.13547 -19.13018 -19.12998 -19.12912 -19.12648 -19.12102 -6.87430 -1.21313 -1.17051 -1.16652 -1.06717 -1.03419 -1.02750 -1.02336 -1.01759 -1.01439 -1.00686 -1.00052 -0.59704 -0.57578 -0.55425 -0.54761 -0.54550 -0.54170 -0.53634 -0.53466 -0.53236 -0.52318 -0.51180 -0.50383 -0.44090 -0.43866 -0.43343 -0.43048 -0.42418 -0.41387 -0.40908 -0.40330 -0.39828 -0.39457 -0.39029 -0.38374 -0.38065 -0.37405 -0.34060 -0.33540 -0.33163 -0.32989 -0.32717 -0.32615 -0.31993 -0.00626 0.01632 0.02527 0.03365 0.05806 0.06310 0.07769 0.08671 0.09283 0.10537 0.11741 0.12710 0.13165 0.13854 0.14392 0.14579 0.14925 0.16013 0.16186 0.16866 0.17508 0.17768 0.18555 0.19086 0.19447 0.19988 0.20651 0.20950 0.21290 0.21993 0.22491 0.23518 0.23610 0.24058 0.24790 0.25206 0.25690 0.26593 0.26965 0.26980 0.27679 0.28412 0.28542 0.28690 0.29127 0.29277 0.29692 0.30225 0.30528 0.31959 0.32871 0.34796 0.35525 0.36054 0.36410 0.37483 0.39195 0.41203 0.42824 0.43770 0.45473 0.46602 0.46880 0.47949 0.48484 0.49649 0.50667 0.51317 0.51728 0.52290 0.53594 0.55697 0.56492 0.56735 0.57544 0.58652 0.59719 0.59927 0.60874 0.61413 0.63046 0.64569 0.65852 0.67176 0.68011 0.69557 0.71751 0.79919 0.91595 0.94563 0.95271 0.95900 0.97080 0.97689 0.98536 0.98989 0.99605 1.00493 1.01810 1.02476 1.03764 1.04626 1.05259 1.06439 1.07320 1.08304 1.08492 1.08788 1.09640 1.11125 1.13118 1.14035 1.14394 1.16595 1.22685 1.23837 1.26317 1.27065 1.27560 1.28833 1.29470 1.30201 1.31372 1.32811 1.33886 1.34871 1.35410 1.36539 1.37511 1.38075 1.38490 1.39650 1.40386 1.42169 1.43213 1.43537 1.45286 1.45413 1.46046 1.48512 1.49335 1.50583 1.51149 1.51840 1.54544 1.55251 1.57462 1.58172 1.60270 1.62517 1.63042 1.64816 1.66092 1.67062 1.68334 1.70112 1.73396 1.73970 1.74917 1.76780 1.78875 1.81122 1.82186 1.83214 1.84459 1.97176 2.01797 2.02782 2.03362 2.03665 2.04528 2.08970 2.13593 2.16254 2.19213 2.20755 2.22222 2.23512 2.26921 2.28790 2.30034 2.30258 2.34987 2.37081 2.41472 2.43866 2.46256 2.49657 2.54829 2.56756 2.59984 2.62210 2.67464 2.69031 2.70473 2.72542 2.73866 2.75133 2.80246 2.80395 2.83297 2.87111 2.89339 2.96147 3.06167 3.08326 3.09335 3.09829 3.10667 3.11471 3.12137 3.13739 3.14427 3.14900 3.15262 3.16397 3.17055 3.19409 3.25055 3.30013 3.30257 3.31214 3.31867 3.32074 3.32600 3.33706 3.36673 3.45076 3.61042 3.66973 3.68416 3.70074 3.70730 3.71562 3.74411 3.76933 3.79266 3.80808 3.81500 3.82359 3.83088 3.83282 3.87411 3.88811 3.89229 3.90502 3.91818 3.92077 3.93123 3.94290 3.94805 3.96756 3.97608 4.08418 4.23598 4.25149 4.38782 4.65319 4.65738 4.99223 5.00786 5.01001 5.02573 5.02977 5.04005 5.05669 5.13191 5.35830 5.37602 5.38751 5.41454 5.43551 5.45457 5.47211 5.54777 5.61024 5.62090 5.64607 5.66446 5.68094 5.69196 5.72830 5.74128 6.32333 6.32673 6.37794 6.41022 6.43316 6.45837 6.48468 6.61495 6.63889 14.56552 49.87703 49.89206 49.89258 49.90249 49.92473 49.93374 49.95021 49.99259 66.81999 66.83519 66.86622 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 0.927171 -0.423285 -0.403076 -0.388800 -0.843283 0.524061 0.526681 0.395477 0.415176 -0.806543 0.407008 -0.739288 0.391862 0.421190 0.379756 -0.752067 0.360562 -0.722847 0.328077 -0.680253 0.354619 0.325018 -0.608567 0.304246 0.309372 -0.716517 0.403564 0.310686 -0.00000 8.1835 -2.9623 1.2590 8.7938 -72.0932 -71.3511 -89.3202 3.6447 9.7277 -3.9855 5.4949 6.2371 -11.7320 3.6447 9.7277 -3.9855 136.9982 -35.6340 -15.0668 58.2530 24.8969 14.9910 -22.0072 4.9279 25.3297 -9.6972 -1568.0061 -1050.9635 -798.9504 -37.7989 35.7480 23.1183 -88.8273 52.7168 -26.8326 -396.5071 -490.8961 -315.8368 20.9759 43.6463 -3.0016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-048 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5567759 RMSD=1.037e-09 PG=C01 [X(B1F3H16O8)] 0 0.7309760003 -1.4924349238 -0.0513017416 0 0.1769964341 -0.6411395847 -1.0294644623 0 -0.1190893354 -2.595625838 0.1300102343 0 2.0152743729 -1.8889195909 -0.4512653789 0 0.8551516663 -0.78732227 1.2605869766 0 -0.0459026899 -0.4497070125 1.6367460432 0 1.4506485723 0.0574013233 1.2177060823 0 -0.5171401174 2.518310927 0.1190286212 0 -1.6058876732 1.6411254184 -1.5435282489 0 2.1607716849 1.3911231734 1.1108041633 0 1.3813260757 1.9873130261 1.0892080767 0 -1.3252786727 0.2263881065 2.0992789897 0 -1.9854552137 -0.1739212105 1.4966840905 0 2.5015290596 1.3432885127 0.1906831863 0 -1.1604189354 1.1386449321 1.7759171905 0 -0.3412814724 2.6203912811 1.0872046087 0 -0.5740724428 3.5299659956 1.310738976 0 -0.6982165273 2.0227983053 -1.5357213794 0 -0.126861113 1.2409088319 -1.503009142 0 -2.7694250493 -1.2959943148 0.2678730912 0 -3.5112848747 -1.8542699324 0.533829979 0 -2.0280411611 -1.9007113648 0.106355053 0 3.0959514357 0.7406032602 -1.4251514196 0 2.4567227343 1.0366000116 -2.08642022 0 2.8809844115 -0.1944666683 -1.2855334115 0 -3.2004720239 0.8490519145 -1.4692774408 0 -3.0753220825 0.079125418 -0.8769378579 0 -3.8160404197 1.4266353899 -1.0011201734 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:.731,-1.4924,-.0513;.177,-.6411,-1.0295;-.1191,-2.5956,.13;2.0153,-1.8889,-.4513;.8552,-.7873,1.2606;-.0459,-.4497,1.6367;1.4506,.0574,1.2177;-.5171,2.5183,.119;-1.6059,1.6411,-1.5435;2.1608,1.3911,1.1108;1.3813,1.9873,1.0892;-1.3253,.2264,2.0993;-1.9855,-.1739,1.4967;2.5015,1.3433,.1907;-1.1604,1.1386,1.7759;-.3413,2.6204,1.0872;-.5741,3.53,1.3107;-.6982,2.0228,-1.5357;-.1269,1.2409,-1.503;-2.7694,-1.296,.2679;-3.5113,-1.8543,.5338;-2.028,-1.9007,.1064;3.096,.7406,-1.4252;2.4567,1.0366,-2.0864;2.881,-.1945,-1.2855;-3.2005,.8491,-1.4693;-3.0753,.0791,-.8769;-3.816,1.4266,-1.0011; 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/ CONF49 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 56 957.9366740354 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) -0.0311940913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410106 0.000000 1.404463 2.291738 0.000000 1.402353 2.295765 2.322245 0.000000 1.494542 2.392822 2.344635 2.343041 0.000000 2.130804 2.682351 2.623085 3.267962 1.033140 0.000000 2.128451 2.675804 3.268901 2.625344 1.034414 1.634754 0.000000 4.203913 3.432636 5.129417 5.114884 3.756801 3.366699 3.336969 0.000000 4.184121 2.941372 4.791801 5.173690 4.451644 4.113305 4.413050 2.172308 0.000000 3.421946 3.556150 4.696157 3.635920 2.544151 2.921418 1.514766 3.070079 4.614727 0.000000 3.719189 3.584403 4.916771 4.219020 2.829281 2.876777 1.935427 2.197130 3.996823 0.981552 0.000000 3.436209 3.577495 3.646461 4.705220 2.546623 1.519159 2.917447 3.134867 3.917942 3.806079 3.383313 0.000000 3.393190 3.357963 3.348996 4.768812 2.915656 1.964062 3.455163 3.361844 3.561089 4.448535 4.021466 0.979388 0.000000 3.351827 3.290922 4.731423 3.331022 2.897370 3.434434 1.952596 3.240089 4.468453 0.982358 1.573839 4.419803 4.913308 0.000000 3.720038 3.581407 4.211669 4.920520 2.835038 1.945348 2.880688 2.250015 3.386687 3.396532 2.766275 0.981812 1.575273 3.995586 0.000000 4.400145 3.922561 5.307770 5.315461 3.615802 3.132850 3.130010 0.989298 3.078790 2.787818 1.835257 2.779172 3.267899 3.242887 1.827808 0.000000 5.364962 4.841361 6.254918 6.258889 4.547986 4.027784 4.020803 1.564244 3.574801 3.477642 2.500487 3.478467 3.968042 3.936421 2.505715 0.965135 0.000000 4.074673 2.849361 4.943672 4.882685 4.257825 4.074720 4.007714 1.736813 0.984684 3.946761 3.349031 4.102868 3.959551 3.698727 3.458657 2.713717 3.223244 0.000000 3.211621 1.964352 4.169630 3.935827 3.565885 3.566903 3.360285 2.101209 1.532754 3.476758 3.090524 3.929623 3.801878 3.128500 3.439485 2.942474 3.654717 0.968952 0.000000 3.520408 3.285319 2.955051 4.874635 3.792332 3.163477 4.532426 4.432140 3.641657 5.677849 5.355692 2.785185 1.839465 5.895314 3.284900 4.680306 5.403428 4.307812 4.068789 0.000000 4.297683 4.185570 3.495664 5.613775 4.553276 3.898473 5.361246 5.315677 4.490406 6.560313 6.245306 3.399763 2.465526 6.818802 4.003360 5.511600 6.182297 5.218051 5.018284 0.965795 0.000000 2.793514 2.781869 2.031640 4.081603 3.299195 2.894198 4.143741 4.670197 3.930005 5.421369 5.263698 2.998362 2.217348 5.572042 3.574618 4.924185 5.749506 4.456319 4.009279 0.970268 1.544313 0.000000 3.530868 3.253626 4.887273 3.005114 3.816927 4.545690 3.187237 4.312675 4.788762 2.780073 3.288804 5.677438 5.932468 1.824141 5.340596 4.654042 5.360477 4.006490 3.262344 6.435581 7.363868 5.964676 0.000000 3.676401 3.021443 4.973976 3.380425 4.134511 4.725908 3.590023 3.987898 4.143065 3.230405 3.484960 5.699128 5.834119 2.298100 5.292615 4.517645 5.190692 3.351044 2.656504 6.188402 7.130214 5.792164 0.966180 0.000000 2.798318 2.752570 4.095091 2.077650 3.307296 4.143855 2.894047 4.569377 4.854686 2.962302 3.556478 5.415415 5.605657 2.165154 5.242386 4.892475 5.705212 4.217764 3.339870 5.962681 6.850265 5.380256 0.969567 1.528706 0.000000 4.790564 3.717714 4.890649 5.978030 5.155382 4.613617 5.429504 3.536865 1.782019 5.974412 5.369764 4.079051 3.364471 5.959241 3.844082 4.224715 4.670521 2.764666 3.098673 2.793692 3.378904 3.379114 6.297512 5.693847 6.173071 0.000000 4.199926 3.334610 4.111879 5.474356 4.557232 3.971858 4.987225 3.672311 2.245757 5.752316 5.231503 3.455750 2.624104 5.817146 3.439052 4.217922 4.790666 3.140460 3.230345 1.815246 2.432765 2.446102 6.230787 5.743094 5.976570 0.979447 0.000000 5.486209 4.496759 5.579022 6.730489 5.642425 4.969199 5.876734 3.650922 2.285823 6.339067 5.629960 4.154150 3.485950 6.429543 3.853207 4.226122 4.503226 3.219011 3.727792 3.180953 3.635009 3.936328 6.958885 6.377896 6.896304 0.965245 1.542682 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:-.8747,1.4634,-.0893;-.283,.6159,-1.0485;-.1063,2.6336,.0237;-2.1952,1.7458,-.4677;-.9114,.8062,1.2525;.022,.5528,1.6157;-1.442,-.0817,1.2602;.678,-2.4323,.2038;1.6541,-1.5462,-1.5228;-2.0514,-1.4681,1.2266;-1.2298,-2.0047,1.2062;1.3604,-.006,2.0678;1.9727,.4171,1.4311;-2.4183,-1.4842,.3154;1.257,-.9407,1.7856;.5352,-2.5069,1.1799;.842,-3.3864,1.4325;.7785,-1.994,-1.4738;.1505,-1.2563,-1.4557;2.6376,1.5425,.1369;3.3415,2.1653,.3591;1.8486,2.0829,-.0271;-3.0979,-.9954,-1.3053;-2.4552,-1.2701,-1.9724;-2.951,-.0419,-1.209;3.1854,-.6348,-1.5257;3.0174,.1476,-.9609;3.8548,-1.1448,-1.0529; 0.6174859 0.4974669 0.4026779 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= 2.79D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.562850617647 -936.600649491531 -0.037798873884 -936.600824404998 -0.000174913467 -936.600988348696 -0.000163943698 -936.600998624432 -0.000010275736 -936.600999505937 -0.000000881505 -936.600999544094 -0.000000038157 -936.600999555663 -0.000000011569 -936.600999555615 0.000000000048 -936.600999555711 -0.000000000095 -936.600999556 10 9.333852170736e+02 -4.135448251916e+03 1.307545686316e+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. PT2702.800S Fri May 5 13:11:56 2023 -24.65456 -24.65382 -24.65092 -19.16345 -19.14336 -19.13510 -19.12976 -19.12972 -19.12874 -19.12634 -19.12076 -6.86364 -1.20897 -1.16711 -1.16317 -1.06464 -1.03322 -1.02620 -1.02224 -1.01643 -1.01318 -1.00559 -0.99934 -0.59340 -0.57334 -0.55293 -0.54606 -0.54312 -0.54007 -0.53510 -0.53356 -0.53094 -0.52144 -0.50886 -0.50092 -0.43972 -0.43823 -0.43239 -0.43014 -0.42295 -0.41355 -0.40848 -0.40256 -0.39811 -0.39431 -0.38984 -0.38319 -0.38007 -0.37341 -0.34081 -0.33530 -0.33158 -0.32996 -0.32720 -0.32633 -0.32014 -0.00682 0.01553 0.02448 0.03281 0.05657 0.06152 0.07559 0.08497 0.09014 0.10337 0.11542 0.12572 0.12886 0.13509 0.14079 0.14324 0.14718 0.15790 0.15903 0.16573 0.17154 0.17559 0.18143 0.18816 0.18985 0.19551 0.20279 0.20423 0.20687 0.21442 0.21873 0.23012 0.23211 0.23455 0.24138 0.24722 0.25081 0.25896 0.26266 0.26523 0.27043 0.27290 0.27401 0.27931 0.28358 0.28503 0.28795 0.29255 0.29877 0.30240 0.31184 0.33450 0.34649 0.35345 0.35807 0.36377 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5.75206 5.76267 5.77339 5.78343 5.81199 5.84556 5.84911 5.86210 5.89465 5.93577 5.94626 6.09095 6.44413 6.46966 6.51182 6.51554 6.54774 6.59812 6.63680 6.64219 6.65059 6.65648 6.67033 6.72123 6.73210 6.74497 6.74618 6.78197 6.85440 6.90515 6.91571 6.93549 6.94147 6.95247 6.96835 6.98357 6.99016 6.99961 7.01388 7.02311 7.04314 7.04976 7.05976 7.07608 7.09329 7.11991 7.15648 7.17185 7.17485 7.23111 7.35852 7.37278 7.39632 7.44186 7.44837 7.64814 8.04224 8.06918 14.36255 14.37274 14.37792 14.38037 14.38260 14.39604 14.40016 14.40236 14.41017 14.41575 14.41881 14.42863 14.43761 14.44615 14.45114 14.45545 14.46596 14.46803 14.47428 14.48348 14.49918 14.51420 14.51861 14.57091 14.66557 14.67162 14.67654 14.67871 14.69784 14.72635 14.73022 14.76953 14.95084 15.04100 15.04537 15.06665 15.06967 15.07970 15.08569 15.09132 16.01290 19.31945 19.35792 19.35912 19.38541 19.38705 19.39674 19.40787 19.41965 19.44145 19.47500 19.50196 19.52105 19.60175 19.60621 19.66767 49.99973 50.01267 50.03700 50.04864 50.06335 50.07249 50.07675 50.13466 67.00027 67.06391 67.07015 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 1.181749 -0.434339 -0.414545 -0.410579 -1.128123 0.640834 0.633777 0.463960 0.473629 -0.929470 0.448801 -0.886538 0.421698 0.451059 0.429266 -0.766857 0.320752 -0.840476 0.372872 -0.647023 0.312156 0.332333 -0.619056 0.290206 0.319160 -0.774404 0.466822 0.292333 -0.00000 7.9341 -3.0055 1.3576 8.5922 -71.1574 -70.8115 -87.9923 3.8082 9.2354 -3.7373 5.4963 5.8422 -11.3386 3.8082 9.2354 -3.7373 131.7528 -35.7890 -13.5966 56.8877 23.4879 14.6187 -20.8143 3.9726 24.6699 -9.2218 -1552.4698 -1046.8206 -789.0098 -32.0240 33.8105 21.4868 -86.2725 49.3868 -25.7704 -393.9892 -484.3077 -311.9346 22.2148 42.7318 -2.8178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-048 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF49water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6009996 RMSD=2.318e-09 Dipole=-3.0078013,1.4359722,0.5642204 Quadrupole=4.1186084,4.154613,-8.2732213,2.6324037,-7.1092312,2.7187011 PG=C01 [X(B1F3H16O8)] 0 0.7309760003 -1.4924349238 -0.0513017416 0 0.1769964341 -0.6411395847 -1.0294644623 0 -0.1190893354 -2.595625838 0.1300102343 0 2.0152743729 -1.8889195909 -0.4512653789 0 0.8551516663 -0.78732227 1.2605869766 0 -0.0459026899 -0.4497070125 1.6367460432 0 1.4506485723 0.0574013233 1.2177060823 0 -0.5171401174 2.518310927 0.1190286212 0 -1.6058876732 1.6411254184 -1.5435282489 0 2.1607716849 1.3911231734 1.1108041633 0 1.3813260757 1.9873130261 1.0892080767 0 -1.3252786727 0.2263881065 2.0992789897 0 -1.9854552137 -0.1739212105 1.4966840905 0 2.5015290596 1.3432885127 0.1906831863 0 -1.1604189354 1.1386449321 1.7759171905 0 -0.3412814724 2.6203912811 1.0872046087 0 -0.5740724428 3.5299659956 1.310738976 0 -0.6982165273 2.0227983053 -1.5357213794 0 -0.126861113 1.2409088319 -1.503009142 0 -2.7694250493 -1.2959943148 0.2678730912 0 -3.5112848747 -1.8542699324 0.533829979 0 -2.0280411611 -1.9007113648 0.106355053 0 3.0959514357 0.7406032602 -1.4251514196 0 2.4567227343 1.0366000116 -2.08642022 0 2.8809844115 -0.1944666683 -1.2855334115 0 -3.2004720239 0.8490519145 -1.4692774408 0 -3.0753220825 0.079125418 -0.8769378579 0 -3.8160404197 1.4266353899 -1.0011201734