Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization 8h2O-BF3/ CONF74 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2807,1.0497,.5205;2.0819,1.9248,1.2412;.0928,1.674,.149;1.9694,.6191,-.6246;1.0085,-.1451,1.3726;.4229,.0725,2.1914;.5428,-.9989,.8932;1.1767,.0436,-2.2473;-1.5878,1.5041,-1.97;-.1191,-2.0732,.3892;-.9965,-1.7104,.1206;-.5316,.3982,3.3102;-1.3802,.5968,2.8347;.3181,-2.3959,-.4398;-.7003,-.4187,3.7939;.6817,-.3933,-2.956;1.1071,-.112,-3.7734;-1.8138,.6498,-2.3523;-.9539,.2845,-2.6412;-2.7439,.9183,1.9056;-2.6761,.2942,1.1524;-2.5683,1.7809,1.5154;1.0608,-2.9061,-1.8727;1.9992,-2.9428,-1.6605;.9607,-2.0801,-2.3856;-2.4302,-.816,-.2078;-2.2366,-.2795,-1.0196;-3.2008,-1.3517,-.4237; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084095/Gau-5280.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084095/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF74 #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/ CONF74 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 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3882 1.3925 1.4039 1.4925 1.8955 1.0299 1.0842 1.5062 1.3588 0.9686 0.9628 0.9867 0.9913 1.7215 0.9928 0.9642 1.6811 1.6926 0.9634 1.7982 1.8023 0.978 1.6788 0.9806 0.9629 1.7729 0.9628 0.9774 0.9921 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 110.3811 109.4912 108.2722 109.7774 110.8317 108.0351 125.8923 112.8591 117.1458 105.8766 104.089 110.6566 106.5084 103.2485 107.4732 105.0834 105.2683 99.5981 96.4067 116.1051 118.2577 115.9859 104.0273 103.596 104.4278 104.2803 104.3244 104.2571 104.6282 98.3103 104.3433 107.1246 105.9337 114.8522 108.4316 114.1647 105.8736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 4 10 12 10 16 20 16 18 5 5 4 10 12 10 16 20 16 18 6 7 8 11 13 14 19 21 25 27 6 7 8 11 13 14 19 21 25 27 12 10 16 26 20 23 18 26 23 26 12 10 16 26 20 23 18 26 23 26 21 8 9 1 1 4 1 1 5 1 21 8 9 1 1 4 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.4878 178.597 170.5041 175.2778 178.8198 173.3226 176.0132 167.0083 176.4091 180.3407 182.7344 192.3854 184.3686 178.5143 180.9351 182.5449 179.4345 176.7498 180.3997 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 -153.1846 -31.8616 89.1039 67.1722 -169.4752 -54.0287 69.3239 -174.3355 -50.9828 141.8422 19.1732 -97.0985 -61.9653 52.7059 63.8123 178.4835 67.2499 177.3591 -60.3927 49.7164 47.4621 -59.6585 159.4644 52.3438 -39.3867 74.5895 -167.2536 -154.6948 -40.7186 77.4383 34.4538 -73.9415 -77.3329 174.2717 30.1689 -76.4858 -81.685 171.6603 130.8795 24.2248 57.8799 -47.2216 168.1742 63.0727 -43.9697 -149.0711 -98.2118 15.3749 139.1752 9.9073 123.4939 -112.7057 2.2762 -110.9205 130.7363 110.4555 -2.7412 -121.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 945.1879551074 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= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00175 0.00244 0.00294 0.00323 0.00415 0.00517 0.00644 0.00780 0.01047 0.01100 0.01276 0.01398 0.01591 0.01743 0.01997 0.02200 0.02460 0.02825 0.02876 0.03343 0.03813 0.03906 0.04395 0.04628 0.04816 0.04892 0.05125 0.05409 0.05657 0.05798 0.05943 0.06079 0.06435 0.06529 0.06643 0.06890 0.07079 0.07228 0.07486 0.07621 0.08060 0.08126 0.08543 0.08836 0.09017 0.09383 0.09560 0.09827 0.10151 0.10472 0.11000 0.12454 0.14104 0.14597 0.16450 0.18250 0.20316 0.25452 0.31420 0.38170 0.40288 0.43727 0.46221 0.46618 0.47095 0.47730 0.48588 0.50504 0.50565 0.51149 0.52816 0.54619 0.54734 0.54798 0.54840 0.54907 0.55125 -1.77109128e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63576 2.67451 2.66695 2.81525 3.51129 1.93633 1.98231 2.90452 2.75835 1.83814 1.83443 1.85945 1.86421 3.33972 1.87300 1.82527 3.25133 3.31875 1.82513 3.52583 3.38537 1.84802 3.29899 1.85804 1.82470 3.37445 1.82405 1.85456 1.86816 1.82422 1.91291 1.93286 1.89481 1.91307 1.92893 1.88109 2.27421 1.98094 2.03705 1.86226 1.84116 1.97502 1.85023 1.78916 1.93432 1.84724 1.84718 1.66004 1.77520 2.07625 2.08110 1.93698 1.79711 1.66840 1.88161 1.88015 1.87550 1.83013 1.93280 1.71396 1.83808 1.81085 1.75853 2.10028 1.84176 2.05605 1.85904 3.06308 3.25492 3.00552 2.96576 3.04531 3.12879 2.85551 3.08510 2.95689 2.93250 3.16585 3.17434 3.35031 3.16790 3.13457 3.19325 3.13441 3.12135 3.01539 3.09297 -2.69624 -0.58353 1.51667 1.12113 -2.98523 -0.97738 1.19945 -3.06757 -0.89074 2.47716 0.34220 -1.59707 -1.14113 0.89306 1.07863 3.11282 1.27262 -3.05612 -0.96407 0.99038 1.11680 -0.79936 3.10815 1.19199 -0.69048 1.19333 -3.04865 -2.75305 -0.86924 1.17196 0.55193 -1.39380 -1.46662 2.87084 0.04827 -1.63786 -1.84561 2.75145 1.83577 0.14965 0.90911 -1.04932 2.94481 0.98637 -0.81052 -2.76896 -1.25320 0.58508 2.80318 0.56314 2.40142 -1.66367 0.06510 -1.76839 2.43418 2.04418 0.21069 -1.86992 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00007 0.00006 0.00065 0.00009 -0.00006 -0.00036 0.00002 -0.00004 -0.00001 0.00000 -0.00005 -0.00006 0.00001 -0.00000 -0.00012 0.00030 -0.00001 0.00081 0.00001 -0.00006 0.00055 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00001 -0.00000 0.00002 -0.00004 -0.00004 -0.00004 0.00010 0.00032 -0.00010 0.00002 0.00002 0.00002 0.00024 0.00006 -0.00004 0.00002 0.00006 0.00002 0.00020 0.00033 0.00010 -0.00003 -0.00042 -0.00001 -0.00013 0.00051 -0.00022 0.00001 0.00001 -0.00003 0.00039 -0.00010 0.00004 -0.00031 0.00015 -0.00021 0.00014 0.00007 0.00005 -0.00009 -0.00039 0.00018 0.00018 -0.00037 -0.00029 0.00046 -0.00059 -0.00030 -0.00016 -0.00012 0.00024 0.00026 -0.00032 -0.00011 0.00006 -0.00005 0.00065 0.00007 -0.00010 -0.00011 -0.00012 -0.00002 -0.00006 0.00003 -0.00001 0.00003 -0.00000 0.00007 -0.00010 0.00032 -0.00014 0.00007 -0.00018 0.00003 -0.00030 -0.00026 -0.00031 -0.00026 -0.00067 -0.00066 -0.00056 -0.00055 0.00070 0.00043 0.00042 0.00031 0.00004 0.00003 0.00025 0.00030 0.00029 0.00033 -0.00026 -0.00010 -0.00040 -0.00025 0.00012 0.00028 0.00034 0.00038 0.00041 0.00045 0.00017 0.00021 0.00006 -0.00006 0.00005 0.00003 -0.00008 0.00003 -0.00056 -0.00024 -0.00023 -0.00050 -0.00018 -0.00017 0.00002 -0.00017 0.00003 0.00008 -0.00040 -0.00005 -0.00006 0.00022 0.00021 0.00002 -0.00001 -0.00004 0.00000 0.00042 -0.00004 -0.00000 0.00035 0.00005 0.00000 -0.00026 0.00039 0.00002 -0.00002 -0.00002 0.00000 0.00031 0.00001 -0.00002 0.00003 0.00001 0.00005 0.00001 -0.00003 0.00006 0.00003 -0.00013 0.00001 -0.00008 -0.00024 0.00008 -0.00007 -0.00015 0.00000 0.00019 0.00013 -0.00003 0.00001 0.00006 -0.00001 -0.00000 -0.00000 -0.00003 0.00003 -0.00009 -0.00007 -0.00003 -0.00012 -0.00001 -0.00011 -0.00001 -0.00002 0.00014 0.00008 -0.00006 -0.00008 0.00001 -0.00009 -0.00001 0.00005 -0.00001 -0.00009 -0.00028 0.00013 0.00021 -0.00026 0.00020 0.00023 0.00032 -0.00002 0.00052 -0.00016 0.00042 0.00011 -0.00000 0.00009 -0.00006 -0.00012 0.00091 0.00102 0.00101 0.00013 -0.00004 0.00007 -0.00010 0.00005 -0.00011 -0.00041 -0.00052 -0.00048 0.00002 -0.00009 -0.00018 -0.00029 0.00022 0.00038 0.00056 0.00071 0.00020 0.00023 0.00004 0.00007 -0.00009 -0.00013 -0.00026 0.00017 0.00013 -0.00001 -0.00024 -0.00011 -0.00054 -0.00042 -0.00006 -0.00002 -0.00015 -0.00011 -0.00003 0.00001 0.00001 0.00009 0.00005 0.00012 -0.00008 -0.00000 -0.00017 0.00002 -0.00013 -0.00015 0.00004 -0.00012 0.00005 -0.00002 0.00016 -0.00018 -0.00025 -0.00008 0.00000 -0.00012 -0.00004 0.00014 0.00024 0.00003 -0.00011 -0.00014 0.00023 -0.00002 -0.00002 -0.00004 -0.00005 0.00037 -0.00003 -0.00001 0.00022 0.00035 -0.00000 0.00055 0.00040 -0.00004 0.00053 -0.00002 -0.00000 0.00032 0.00001 -0.00003 -0.00006 -0.00000 0.00005 0.00003 -0.00008 0.00002 -0.00001 -0.00003 0.00033 -0.00018 -0.00022 0.00010 -0.00006 0.00009 0.00006 0.00016 0.00015 0.00004 0.00003 0.00027 0.00032 0.00009 -0.00003 -0.00046 0.00002 -0.00021 0.00044 -0.00026 -0.00010 0.00000 -0.00014 0.00038 -0.00012 0.00018 -0.00023 0.00009 -0.00029 0.00015 -0.00002 0.00004 -0.00003 -0.00040 0.00010 -0.00010 -0.00024 -0.00008 0.00020 -0.00039 -0.00007 0.00017 -0.00014 0.00076 0.00010 0.00010 -0.00000 0.00006 0.00004 0.00058 -0.00005 0.00081 0.00091 0.00089 0.00011 -0.00010 0.00010 -0.00011 0.00009 -0.00012 -0.00034 -0.00062 -0.00016 -0.00011 -0.00002 -0.00036 -0.00026 -0.00008 0.00012 0.00025 0.00045 -0.00047 -0.00043 -0.00052 -0.00048 0.00061 0.00030 0.00016 0.00048 0.00017 0.00003 0.00001 0.00018 -0.00026 -0.00008 -0.00032 -0.00012 -0.00056 -0.00036 0.00009 0.00029 0.00035 0.00047 0.00046 0.00058 0.00009 0.00021 -0.00011 -0.00004 -0.00008 -0.00012 -0.00005 -0.00009 -0.00051 -0.00026 -0.00007 -0.00068 -0.00043 -0.00024 2.63577 2.67440 2.66690 2.81539 3.51154 1.93637 1.98219 2.90438 2.75858 1.83812 1.83441 1.85941 1.86416 3.34009 1.87297 1.82526 3.25155 3.31910 1.82513 3.52638 3.38576 1.84798 3.29953 1.85801 1.82470 3.37477 1.82406 1.85453 1.86810 1.82422 1.91296 1.93290 1.89473 1.91310 1.92892 1.88106 2.27454 1.98077 2.03684 1.86237 1.84110 1.97511 1.85029 1.78932 1.93447 1.84728 1.84720 1.66031 1.77552 2.07634 2.08107 1.93653 1.79714 1.66819 1.88205 1.87989 1.87540 1.83013 1.93266 1.71434 1.83796 1.81103 1.75830 2.10037 1.84147 2.05620 1.85901 3.06312 3.25489 3.00512 2.96586 3.04521 3.12855 2.85543 3.08529 2.95651 2.93243 3.16601 3.17421 3.35107 3.16800 3.13467 3.19325 3.13447 3.12139 3.01597 3.09291 -2.69543 -0.58262 1.51757 1.12123 -2.98533 -0.97729 1.19934 -3.06748 -0.89086 2.47682 0.34158 -1.59723 -1.14124 0.89304 1.07827 3.11256 1.27254 -3.05599 -0.96382 0.99083 1.11633 -0.79980 3.10764 1.19151 -0.68987 1.19363 -3.04850 -2.75257 -0.86907 1.17199 0.55194 -1.39361 -1.46688 2.87076 0.04795 -1.63798 -1.84616 2.75110 1.83586 0.14994 0.90946 -1.04886 2.94528 0.98695 -0.81043 -2.76875 -1.25331 0.58504 2.80310 0.56302 2.40137 -1.66376 0.06459 -1.76865 2.43411 2.04350 0.21026 -1.87016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001305 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.243369e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3948 1.4153 1.4113 1.4898 1.8581 1.0247 1.049 1.537 1.4597 0.9727 0.9707 0.984 0.9865 1.7673 0.9911 0.9659 1.7205 1.7562 0.9658 1.8658 1.7915 0.9779 1.7458 0.9832 0.9656 1.7857 0.9652 0.9814 0.9886 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.6014 110.7449 108.5645 109.611 110.5194 107.7785 130.3029 113.4997 116.7146 106.6998 105.4905 113.1603 106.0104 102.5113 110.8283 105.839 105.8354 95.1133 101.7117 118.9606 119.2383 110.9809 102.967 95.5922 107.8084 107.7246 107.4584 104.8587 110.7415 98.2025 105.3141 103.7543 100.7566 120.3372 105.5249 117.8032 106.515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 4 10 12 10 16 20 16 18 5 5 4 10 12 10 16 20 16 6 7 8 11 13 14 19 21 25 27 6 7 8 11 13 14 19 21 25 12 10 16 26 20 23 18 26 23 26 12 10 16 26 20 23 18 26 23 21 8 9 1 1 4 1 1 5 1 21 8 9 1 1 4 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.4934 172.2039 169.9256 174.4837 179.2667 163.6086 176.763 169.4175 168.0197 181.3896 181.8765 191.9587 181.5074 179.5977 182.9598 179.5883 178.8404 172.7693 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 -154.4829 -33.4336 86.899 64.2359 -171.0409 -56.0 68.7233 -175.759 -51.0358 141.9309 19.6066 -91.5055 -65.3819 51.1687 61.8011 178.3516 72.9155 -175.1027 -55.2371 56.7447 63.988 -45.8002 178.0841 68.2959 -39.5617 68.3726 -174.6751 -157.738 -49.8038 67.1486 31.623 -79.8587 -84.0312 164.4871 2.7655 -93.8424 -105.7454 157.6467 105.1821 8.5742 52.0884 -60.1219 168.7254 56.5151 -46.4397 -158.65 -71.8029 33.5226 160.6105 32.2655 137.5911 -95.3211 3.73 -101.3214 139.4685 117.123 12.0717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292797270 PCM SMD-Coulomb. 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2.296291 0.000000 1.411287 2.309033 2.309882 0.000000 1.489768 2.342634 2.387591 2.344158 0.000000 2.118186 2.652922 2.642023 3.260865 1.024662 0.000000 2.173674 3.295427 2.787928 2.612130 1.048992 1.663747 0.000000 2.972645 4.086584 3.188901 1.858096 3.635366 4.537232 3.373898 0.000000 2.996514 4.115555 1.907880 3.179499 3.679570 4.021865 3.534442 2.854952 0.000000 3.494889 4.721915 3.822067 3.620220 2.504403 2.910557 1.459656 3.689065 3.901023 0.000000 3.716123 5.005121 3.666820 3.964683 2.917601 3.151360 1.966216 3.839073 3.409738 0.983980 0.000000 3.415586 3.653927 3.514837 4.700687 2.559613 1.537007 3.014030 5.921220 4.813036 3.929178 3.937437 0.000000 3.606319 4.061547 3.328817 4.868726 2.910735 2.001200 3.159864 5.850007 4.322161 3.862315 3.622935 0.991149 0.000000 3.814189 5.089224 4.201793 3.560269 3.066361 3.683938 2.058265 3.239955 4.042747 0.986498 1.573802 4.842953 4.787188 0.000000 4.159706 4.434486 4.372751 5.344910 3.052833 2.085923 3.325461 6.505418 5.546171 4.009250 4.084716 0.965891 1.561380 4.962429 0.000000 3.822114 5.007996 3.839441 2.811111 4.342443 5.198511 3.895837 0.972703 3.020912 3.865000 3.889906 6.520394 6.345817 3.272141 7.058325 0.000000 4.483760 5.536685 4.504488 3.338621 5.159712 6.043740 4.793848 1.546501 3.662670 4.808723 4.851792 7.386374 7.227163 4.167627 7.958041 0.965819 0.000000 3.808994 5.009846 2.847660 3.778943 4.335699 4.716986 3.982785 2.974573 0.970737 4.007491 3.408669 5.504067 4.947382 4.005418 6.151472 2.817506 3.428090 0.000000 3.753418 5.008688 3.106880 3.372661 4.295978 4.867553 3.867905 2.179640 1.524700 3.822650 3.399954 5.874224 5.443230 3.596115 6.484854 1.865791 2.481751 0.977930 0.000000 4.341548 5.051022 3.530348 5.439629 3.957072 3.321078 3.921216 5.961467 3.779246 4.226782 3.595735 2.708751 1.720530 5.054659 3.148684 6.248619 7.110011 4.203442 4.921046 0.000000 4.190230 5.135676 3.383229 5.092370 3.774666 3.347209 3.504180 5.353647 3.250749 3.553291 2.795122 3.132365 2.226432 4.307424 3.518187 5.530070 6.410922 3.511831 4.186216 0.983230 0.000000 4.220580 4.835432 3.182581 5.328891 4.172227 3.617558 4.272803 5.856162 3.417060 4.742376 4.110122 3.123242 2.211205 5.488527 3.759525 6.171581 6.961189 3.930951 4.733906 0.965589 1.544676 0.000000 4.830924 6.083519 5.240978 4.070170 4.448796 5.239808 3.577239 3.075601 4.745024 2.741814 3.132552 6.518487 6.462789 1.756206 6.689025 2.757076 3.390216 4.485179 3.759666 6.599937 5.782623 6.922019 0.000000 5.060279 6.188768 5.691963 4.184617 4.652826 5.505968 3.878418 3.386378 5.431013 3.226186 3.819166 6.859974 6.933887 2.283998 6.994713 3.219522 3.716324 5.269855 4.502739 7.264884 6.506482 7.595267 0.965243 0.000000 4.401883 5.660217 4.717029 3.497206 4.325350 5.180544 3.574727 2.205200 4.107878 3.029050 3.293217 6.516551 6.422515 2.130536 6.825118 1.791458 2.415029 3.844740 3.013984 6.481469 5.678429 6.668976 0.981390 1.547641 0.000000 4.394813 5.644669 3.737292 4.823650 3.978181 3.970117 3.301478 4.507779 2.908661 2.741321 1.767306 4.326960 3.632691 3.192267 4.612851 4.413709 5.303937 2.719875 3.159430 2.767773 1.785684 3.156737 4.393290 5.235708 4.329930 0.000000 4.109813 5.393027 3.306513 4.383517 4.025239 4.180012 3.428430 3.860959 2.078523 3.055564 2.180101 4.726261 4.059319 3.305688 5.168135 3.712885 4.543521 1.745752 2.246832 3.174840 2.260746 3.282152 4.243265 5.109174 3.967163 0.988589 0.000000 5.348706 6.608659 4.663559 5.703773 4.903245 4.878162 4.163412 5.195682 3.630951 3.376976 2.403884 5.130228 4.390685 3.719202 5.321170 4.952365 5.796559 3.239321 3.669799 3.343743 2.393454 3.765812 4.736927 5.631523 4.750947 0.965338 1.565806 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:.5009,-1.6978,-.1981;1.2999,-2.8371,-.2936;.7623,-.8414,-1.294;-.8667,-2.0461,-.1846;.8077,-1.0098,1.0872;1.7677,-.6559,1.1421;.1779,-.2163,1.3593;-2.3614,-1.0664,-.6931;-.3858,.4756,-2.0606;-.5589,.9619,1.8061;-.3709,1.6587,1.1372;3.1785,-.0459,1.1315;3.0744,.7251,.5174;-1.537,.834,1.7982;3.396,.3314,1.9936;-3.0231,-.3722,-.8558;-3.7418,-.801,-1.3378;-1.0594,1.1668,-2.1647;-1.859,.7534,-1.7826;2.7567,1.9891,-.6058;1.8217,2.2684,-.4857;2.7886,1.6049,-1.4911;-3.2793,.6385,1.6965;-3.5815,-.0527,2.2988;-3.3235,.2394,.801;.1033,2.6789,-.2258;-.3878,2.241,-.9636;-.1449,3.6115,-.2463; 0.5983238 0.4688985 0.3801253 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. 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= 1.55D-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 -2.14213556e+00 1.86935001e+00 2.32624059e-02 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 -0.000612007 -0.007412472 0.004734581 0.004780364 0.007050977 0.005831902 -0.008010586 0.003989348 -0.003005219 0.002934804 -0.004866368 -0.008350067 0.000109119 -0.000133726 0.001207343 0.002713211 0.000031757 -0.003881663 0.002051311 0.004168935 0.001056563 0.002319935 0.002279540 0.003938796 0.000141677 0.003327792 0.001336586 -0.000891927 -0.003389516 -0.000514910 -0.001126709 0.000464894 -0.000083470 -0.000377215 0.000777664 0.002614709 -0.000527844 0.000029328 -0.000206752 -0.000638602 -0.000413122 0.000526497 0.000035344 -0.001268634 0.002031279 -0.002295744 -0.001706853 -0.000229408 0.000759808 0.000381368 -0.002845255 -0.002288490 -0.000364198 -0.001077314 0.002695783 -0.001483046 -0.001336491 -0.001355998 0.000031067 0.002258604 0.000179356 -0.002227108 -0.002550274 -0.000105579 0.003246210 -0.000725659 -0.001084186 -0.002188588 -0.000200150 0.003107099 -0.001295429 0.000464772 -0.000688934 0.002570704 -0.001826940 0.000510119 -0.000065820 0.001302040 -0.000142422 -0.000052387 -0.000157140 -0.002191690 -0.001482314 -0.000312958 0.008350067 0.002652527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558586567851 -936.558588103367 -0.000001535517 -936.558588105913 -0.000000002545 -936.558588119985 -0.000000014072 -936.558588120297 -0.000000000312 -936.558588120273 0.000000000024 -936.558588120 6 9.335198240660e+02 -4.103656868247e+03 1.291967292452e+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) PT21723.200S Fri May 5 10:36:32 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 0.946671 -0.417024 -0.397709 -0.440972 -0.946421 0.540355 0.615781 0.329326 0.304703 -0.863499 0.419970 -0.744540 0.435897 0.483008 0.319893 -0.659311 0.345414 -0.685841 0.390429 -0.672967 0.396952 0.296358 -0.702220 0.308815 0.389407 -0.776503 0.446515 0.337512 -0.00000 -24.65732 -24.65279 -24.64857 -19.16140 -19.14112 -19.13440 -19.13299 -19.12669 -19.12643 -19.12588 -19.12364 -6.87218 -1.21040 -1.16827 -1.16365 -1.06239 -1.03346 -1.02743 -1.02453 -1.01723 -1.00920 -1.00523 -1.00249 -0.59707 -0.57831 -0.55301 -0.54610 -0.54469 -0.54119 -0.53612 -0.53310 -0.53197 -0.52280 -0.51044 -0.50248 -0.44511 -0.43318 -0.43017 -0.42806 -0.42290 -0.41574 -0.40479 -0.40247 -0.39882 -0.39677 -0.39028 -0.38029 -0.37730 -0.36912 -0.33691 -0.33515 -0.33151 -0.32999 -0.32522 -0.32515 -0.32376 -0.00464 0.01831 0.02574 0.03094 0.05798 0.06832 0.07328 0.08342 0.08425 0.10413 0.11340 0.12321 0.12986 0.13488 0.13941 0.14580 0.15262 0.15314 0.16375 0.16796 0.16976 0.17813 0.18148 0.18960 0.19172 0.19794 0.20523 0.21095 0.21886 0.22017 0.23028 0.23374 0.23854 0.24432 0.24858 0.25929 0.26373 0.26596 0.27116 0.27488 0.27742 0.28210 0.28583 0.29087 0.29310 0.29701 0.29982 0.30361 0.31473 0.31911 0.32573 0.34143 0.34427 0.35908 0.37123 0.37958 0.38767 0.39641 0.40417 0.41685 0.43800 0.46188 0.46716 0.47686 0.48113 0.49026 0.49812 0.50589 0.52234 0.52794 0.54052 0.54600 0.55524 0.57186 0.57337 0.58043 0.58948 0.60525 0.61033 0.61482 0.63060 0.64406 0.65660 0.66471 0.67977 0.69753 0.72826 0.76945 0.94149 0.94519 0.95713 0.96967 0.97595 0.98469 0.98664 1.00547 1.01241 1.02355 1.03407 1.03773 1.05150 1.05613 1.06663 1.07613 1.07935 1.08934 1.10011 1.10549 1.11317 1.12385 1.13447 1.14716 1.16057 1.16770 1.23410 1.24277 1.25515 1.26671 1.28635 1.29250 1.29309 1.30660 1.31877 1.32172 1.33285 1.33388 1.34526 1.35106 1.36841 1.37260 1.37700 1.37822 1.39616 1.40111 1.41487 1.41531 1.43358 1.45350 1.45827 1.48058 1.48267 1.49399 1.50371 1.52005 1.52747 1.52915 1.57101 1.58621 1.59459 1.61169 1.62492 1.63533 1.64782 1.65437 1.67040 1.69910 1.70824 1.72372 1.73688 1.76330 1.77263 1.80597 1.83783 1.84188 1.87130 1.98180 2.00532 2.01512 2.02177 2.03272 2.04187 2.04784 2.07358 2.08432 2.20748 2.23167 2.26462 2.26795 2.28901 2.31035 2.31325 2.34364 2.35877 2.38095 2.39556 2.41810 2.42257 2.45193 2.56905 2.58893 2.61359 2.62508 2.62961 2.67845 2.69890 2.70822 2.73544 2.74468 2.75412 2.79043 2.80347 2.83814 2.85913 2.92092 3.07643 3.07822 3.08731 3.09929 3.11094 3.11400 3.11937 3.13377 3.13553 3.15685 3.16445 3.17770 3.18766 3.21280 3.23696 3.28304 3.30408 3.30566 3.31374 3.32796 3.33280 3.33885 3.36387 3.45848 3.63541 3.67520 3.68725 3.70614 3.72052 3.72886 3.74115 3.77997 3.79670 3.79830 3.79939 3.82190 3.82855 3.83575 3.87913 3.88563 3.89524 3.90792 3.91535 3.93051 3.93130 3.94267 3.94655 3.95397 3.96949 4.08268 4.23445 4.25017 4.39300 4.64832 4.65784 4.99167 5.00130 5.01212 5.02161 5.04523 5.05008 5.05590 5.09292 5.35227 5.37784 5.39709 5.40186 5.41968 5.44869 5.47664 5.57712 5.64124 5.65197 5.65387 5.66793 5.66854 5.68519 5.73641 5.79326 6.31070 6.32185 6.34736 6.39369 6.42571 6.46178 6.47368 6.62529 6.65797 14.55122 49.87201 49.87955 49.90547 49.91100 49.92122 49.94059 49.94536 49.96860 66.82233 66.83852 66.84036 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 0.986921 -0.412122 -0.427857 -0.444092 -0.898322 0.550702 0.596128 0.330009 0.311405 -0.842914 0.409550 -0.746043 0.430528 0.459952 0.326727 -0.665824 0.348551 -0.674902 0.360078 -0.674951 0.391010 0.297644 -0.733745 0.319702 0.402925 -0.754109 0.407801 0.345246 -0.00000 -1.98856168e+00 1.71225098e+00 3.36438541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0544 4.3521 0.8551 6.7245 -64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113 9.6277 -9.3959 -0.2318 15.7102 5.6909 -2.1113 -82.6632 75.5173 18.7673 -32.1563 -39.4436 -0.7146 13.7419 -18.5788 -4.0431 4.0488 -1648.1060 -1120.8125 -747.9260 165.6065 104.8395 -7.8839 -11.8393 -18.7832 9.5228 -586.1378 -267.0478 -343.0570 -1.3446 24.6965 78.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5585881 5.97E-9 2.025E-5 1.0272953,-8.5404716,7.5131763,-5.8297447,-9.5367288,-4.0826195 C01 [X(B1F3H16O8)] -0.8480145 -1.8708678 -1.6673622 -0.000066676 0.000038036 -0.000013456 0.000002972 0.000000182 0.000033457 0.000039180 -0.000026173 0.000031521 -0.000013018 -0.000033540 0.000023745 0.000006358 -0.000032714 0.000027482 -0.000006397 -0.000007373 0.000010956 0.000009627 0.000016704 -0.000006074 0.000019921 0.000034913 0.000004638 0.000001216 0.000001703 0.000005127 -0.000034605 -0.000022948 -0.000015544 0.000033362 -0.000020209 -0.000007923 -0.000021119 -0.000032529 -0.000027301 -0.000006541 -0.000015313 0.000022615 0.000016447 0.000005381 -0.000020087 -0.000022286 -0.000021925 0.000001895 0.000010290 0.000038991 -0.000006522 0.000021177 0.000023426 0.000009385 0.000016564 0.000013116 0.000005147 0.000016452 0.000009255 0.000002475 -0.000034283 -0.000021840 -0.000021321 -0.000003701 0.000011636 0.000005252 0.000001700 -0.000008297 0.000006248 -0.000007187 0.000021823 -0.000019435 0.000010586 0.000015198 0.000000642 0.000013965 -0.000007266 0.000001524 -0.000016265 -0.000004788 -0.000006755 0.000007918 0.000023221 -0.000015173 0.000004345 0.000001332 -0.000032515 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2461,1.1619,.4612;2.0037,2.083,1.1846;.0232,1.7567,.0691;1.9486,.7254,-.6824;.9959,-.0273,1.3228;.4276,.1798,2.15;.5611,-.8621,.8597;1.3185,.0562,-2.2972;-1.0966,1.2885,-1.4029;-.1256,-2.051,.3642;-1.0354,-1.7533,.1366;-.5198,.5161,3.3126;-1.394,.6136,2.8559;.2626,-2.4033,-.4715;-.6157,-.2392,3.907;.8289,-.405,-2.9999;1.246,-.1394,-3.8296;-1.5596,.7773,-2.086;-.8303,.3201,-2.5501;-2.8265,.8028,1.9219;-2.7691,.1869,1.1576;-2.803,1.6854,1.5309;.8944,-2.9761,-2.0067;1.8081,-3.2723,-1.9112;.949,-2.1112,-2.4671;-2.5583,-.9303,-.2194;-2.2873,-.3623,-.9818;-3.3279,-1.434,-.5124; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization 8h2O-BF3/ CONF74 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2461,1.1619,.4612;2.0037,2.0829,1.1846;.0232,1.7567,.0691;1.9486,.7254,-.6824;.9959,-.0273,1.3228;.4276,.1798,2.15;.5611,-.8621,.8597;1.3185,.0562,-2.2972;-1.0966,1.2885,-1.4029;-.1256,-2.051,.3642;-1.0354,-1.7533,.1366;-.5198,.5161,3.3126;-1.394,.6136,2.8559;.2626,-2.4033,-.4715;-.6157,-.2392,3.907;.8289,-.405,-2.9999;1.246,-.1394,-3.8296;-1.5596,.7773,-2.086;-.8303,.3201,-2.5501;-2.8265,.8028,1.9219;-2.7691,.1869,1.1576;-2.803,1.6854,1.5309;.8944,-2.9761,-2.0067;1.8081,-3.2723,-1.9112;.949,-2.1112,-2.4671;-2.5583,-.9303,-.2194;-2.2873,-.3623,-.9818;-3.3279,-1.434,-.5124; Optimization 8h2O-BF3/ CONF74 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/CONF74/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 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3948 1.4153 1.4113 1.4898 1.8581 1.0247 1.049 1.537 1.4597 0.9727 0.9707 0.984 0.9865 1.7673 0.9911 0.9659 1.7205 1.7562 0.9658 1.8658 1.7915 0.9779 1.7458 0.9832 0.9656 1.7857 0.9652 0.9814 0.9886 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 25 19 25 25 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.6014 110.7449 108.5645 109.611 110.5194 107.7785 130.3029 113.4997 116.7146 106.6998 105.4905 113.1603 106.0104 102.5113 110.8283 105.839 105.8354 95.1133 101.7117 118.9606 119.2383 110.9809 102.967 95.5922 107.8084 107.7246 107.4584 104.8587 110.7415 98.2025 105.3141 103.7543 100.7566 120.3372 105.5249 117.8032 106.515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 4 10 12 10 16 20 16 18 5 5 4 10 12 10 16 20 16 18 6 7 8 11 13 14 19 21 25 27 6 7 8 11 13 14 19 21 25 27 12 10 16 26 20 23 18 26 23 26 12 10 16 26 20 23 18 26 23 26 21 8 9 1 1 4 1 1 5 1 21 8 9 1 1 4 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.4934 172.2039 169.9256 174.4837 179.2667 163.6086 176.763 169.4175 168.0197 181.3896 181.8765 191.9587 181.5074 179.5977 182.9598 179.5883 178.8404 172.7693 177.2139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 17 17 19 19 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 9 27 14 24 14 24 14 24 11 21 28 11 21 28 11 27 28 11 27 28 -154.4829 -33.4336 86.899 64.2359 -171.0409 -56.0 68.7233 -175.759 -51.0358 141.9309 19.6066 -91.5055 -65.3819 51.1687 61.8011 178.3516 72.9155 -175.1027 -55.2371 56.7447 63.988 -45.8002 178.0841 68.2959 -39.5617 68.3726 -174.6751 -157.738 -49.8038 67.1486 31.623 -79.8587 -84.0312 164.4871 2.7655 -93.8424 -105.7454 157.6467 105.1821 8.5742 52.0884 -60.1219 168.7254 56.5151 -46.4397 -158.65 -71.8029 33.5226 160.6105 32.2655 137.5911 -95.3211 3.73 -101.3214 139.4685 117.123 12.0717 -107.1385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00072 0.00104 0.00145 0.00164 0.00191 0.00199 0.00238 0.00300 0.00337 0.00443 0.00489 0.00556 0.00638 0.00654 0.00676 0.00729 0.00778 0.00842 0.00898 0.00955 0.00997 0.01018 0.01091 0.01192 0.01271 0.01324 0.01389 0.01464 0.01548 0.01558 0.01575 0.01645 0.01798 0.01897 0.02006 0.02051 0.02133 0.02243 0.02539 0.02637 0.02840 0.03247 0.04172 0.04325 0.04590 0.05401 0.05913 0.06222 0.06381 0.06453 0.06757 0.07469 0.08607 0.09551 0.12278 0.14148 0.16164 0.23887 0.25662 0.27594 0.28709 0.34622 0.38790 0.41289 0.42295 0.43572 0.44127 0.45520 0.45782 0.47290 0.49258 0.49994 0.52355 0.52556 0.52563 0.52643 0.52667 Angle between quadratic step and forces= 66.76 degrees. 1 2 3 0.00457224 0.00001718 0.00000000 0.00001271 0.00000455 0.00000455 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63576 2.67451 2.66695 2.81525 3.51129 1.93633 1.98231 2.90452 2.75835 1.83814 1.83443 1.85945 1.86421 3.33972 1.87300 1.82527 3.25133 3.31875 1.82513 3.52583 3.38537 1.84802 3.29899 1.85804 1.82470 3.37445 1.82405 1.85456 1.86816 1.82422 1.91291 1.93286 1.89481 1.91307 1.92893 1.88109 2.27421 1.98094 2.03705 1.86226 1.84116 1.97502 1.85023 1.78916 1.93432 1.84724 1.84718 1.66004 1.77520 2.07625 2.08110 1.93698 1.79711 1.66840 1.88161 1.88015 1.87550 1.83013 1.93280 1.71396 1.83808 1.81085 1.75853 2.10028 1.84176 2.05605 1.85904 3.06308 3.25492 3.00552 2.96576 3.04531 3.12879 2.85551 3.08510 2.95689 2.93250 3.16585 3.17434 3.35031 3.16790 3.13457 3.19325 3.13441 3.12135 3.01539 3.09297 -2.69624 -0.58353 1.51667 1.12113 -2.98523 -0.97738 1.19945 -3.06757 -0.89074 2.47716 0.34220 -1.59707 -1.14113 0.89306 1.07863 3.11282 1.27262 -3.05612 -0.96407 0.99038 1.11680 -0.79936 3.10815 1.19199 -0.69048 1.19333 -3.04865 -2.75305 -0.86924 1.17196 0.55193 -1.39380 -1.46662 2.87084 0.04827 -1.63786 -1.84561 2.75145 1.83577 0.14965 0.90911 -1.04932 2.94481 0.98637 -0.81052 -2.76896 -1.25320 0.58508 2.80318 0.56314 2.40142 -1.66367 0.06510 -1.76839 2.43418 2.04418 0.21069 -1.86992 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00026 -0.00010 0.00035 0.00129 0.00016 -0.00052 -0.00091 0.00182 -0.00006 -0.00002 -0.00015 0.00009 0.00208 -0.00007 -0.00002 0.00048 -0.00057 -0.00002 -0.00096 0.00148 0.00001 -0.00046 -0.00005 0.00001 0.00059 0.00002 -0.00010 0.00005 0.00001 0.00004 0.00017 0.00004 0.00027 -0.00013 -0.00041 0.00262 -0.00041 -0.00123 0.00058 -0.00085 -0.00096 -0.00051 0.00220 0.00118 0.00014 0.00022 0.00071 -0.00061 0.00298 0.00171 -0.00518 -0.00002 -0.00032 0.00276 -0.00170 -0.00155 0.00002 -0.00192 0.00312 -0.00010 0.00332 -0.00102 -0.00099 -0.00191 0.00022 -0.00021 0.00093 -0.00121 -0.00056 -0.00023 -0.00022 0.00141 -0.00046 -0.00054 0.00065 0.00049 0.00212 0.00033 0.00739 -0.00135 0.00010 -0.00038 -0.00158 -0.00020 0.00067 -0.00130 0.01170 0.01204 0.01179 0.00380 0.00318 0.00380 0.00318 0.00380 0.00317 -0.00625 -0.01114 -0.00571 -0.00460 -0.00667 -0.00543 -0.00750 0.00045 0.00257 0.00171 0.00383 0.00234 0.00130 0.00099 -0.00006 0.00369 0.00215 0.00017 0.00571 0.00418 0.00220 -0.00187 -0.00042 -0.00428 -0.00283 -0.00047 -0.00025 -0.00160 -0.00139 -0.00133 -0.00111 -0.00012 0.00057 0.00052 0.00121 0.00036 0.00105 0.00063 0.00364 0.00217 0.00083 0.00383 0.00236 -0.00066 -0.00004 0.00148 -0.00326 -0.00264 -0.00112 -0.00001 -0.00026 -0.00011 0.00035 0.00129 0.00016 -0.00052 -0.00090 0.00181 -0.00005 -0.00002 -0.00016 0.00009 0.00208 -0.00006 -0.00002 0.00048 -0.00057 -0.00002 -0.00096 0.00147 0.00001 -0.00045 -0.00005 0.00001 0.00060 0.00002 -0.00011 0.00005 0.00001 0.00005 0.00018 0.00004 0.00026 -0.00013 -0.00040 0.00260 -0.00041 -0.00123 0.00058 -0.00085 -0.00097 -0.00051 0.00220 0.00119 0.00014 0.00022 0.00070 -0.00060 0.00298 0.00172 -0.00518 -0.00002 -0.00032 0.00276 -0.00170 -0.00156 0.00002 -0.00192 0.00311 -0.00009 0.00332 -0.00102 -0.00099 -0.00191 0.00022 -0.00021 0.00092 -0.00122 -0.00059 -0.00023 -0.00022 0.00141 -0.00047 -0.00054 0.00065 0.00049 0.00212 0.00032 0.00738 -0.00136 0.00010 -0.00040 -0.00159 -0.00020 0.00067 -0.00130 0.01170 0.01205 0.01180 0.00381 0.00318 0.00381 0.00318 0.00381 0.00318 -0.00624 -0.01114 -0.00572 -0.00459 -0.00666 -0.00543 -0.00750 0.00045 0.00257 0.00172 0.00384 0.00234 0.00131 0.00098 -0.00006 0.00369 0.00215 0.00017 0.00572 0.00418 0.00220 -0.00187 -0.00042 -0.00428 -0.00284 -0.00047 -0.00025 -0.00160 -0.00138 -0.00132 -0.00111 -0.00012 0.00056 0.00052 0.00121 0.00036 0.00105 0.00063 0.00364 0.00217 0.00082 0.00383 0.00237 -0.00066 -0.00004 0.00148 -0.00326 -0.00264 -0.00111 2.63576 2.67426 2.66684 2.81561 3.51258 1.93649 1.98179 2.90362 2.76016 1.83809 1.83441 1.85930 1.86430 3.34180 1.87294 1.82525 3.25181 3.31818 1.82512 3.52488 3.38684 1.84803 3.29854 1.85799 1.82471 3.37505 1.82406 1.85445 1.86821 1.82423 1.91295 1.93304 1.89485 1.91334 1.92880 1.88068 2.27681 1.98053 2.03582 1.86284 1.84030 1.97405 1.84972 1.79136 1.93550 1.84738 1.84740 1.66074 1.77460 2.07923 2.08282 1.93180 1.79709 1.66808 1.88438 1.87845 1.87395 1.83015 1.93088 1.71707 1.83798 1.81418 1.75751 2.09929 1.83985 2.05627 1.85883 3.06400 3.25371 3.00494 2.96553 3.04509 3.13020 2.85504 3.08455 2.95755 2.93299 3.16797 3.17466 3.35769 3.16654 3.13468 3.19285 3.13282 3.12115 3.01606 3.09167 -2.68453 -0.57148 1.52847 1.12493 -2.98205 -0.97358 1.20263 -3.06376 -0.88756 2.47092 0.33106 -1.60279 -1.14572 0.88640 1.07320 3.10533 1.27307 -3.05355 -0.96235 0.99422 1.11915 -0.79806 3.10914 1.19193 -0.68679 1.19548 -3.04848 -2.74733 -0.86506 1.17416 0.55006 -1.39422 -1.47090 2.86801 0.04780 -1.63811 -1.84720 2.75007 1.83445 0.14854 0.90899 -1.04876 2.94533 0.98758 -0.81016 -2.76791 -1.25257 0.58872 2.80535 0.56396 2.40525 -1.66130 0.06444 -1.76843 2.43567 2.04092 0.20805 -1.87103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.016811 0.004573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.564035e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 941.6282254434 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) -0.0291532598 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394786 0.000000 1.415292 2.296291 0.000000 1.411287 2.309033 2.309882 0.000000 1.489768 2.342634 2.387591 2.344158 0.000000 2.118186 2.652922 2.642023 3.260865 1.024662 0.000000 2.173674 3.295427 2.787928 2.612130 1.048992 1.663747 0.000000 2.972645 4.086584 3.188901 1.858096 3.635366 4.537232 3.373898 0.000000 2.996514 4.115555 1.907880 3.179499 3.679570 4.021865 3.534442 2.854952 0.000000 3.494889 4.721915 3.822067 3.620220 2.504403 2.910557 1.459656 3.689065 3.901023 0.000000 3.716123 5.005121 3.666820 3.964683 2.917601 3.151360 1.966216 3.839073 3.409738 0.983980 0.000000 3.415586 3.653927 3.514837 4.700687 2.559613 1.537007 3.014030 5.921220 4.813036 3.929178 3.937437 0.000000 3.606319 4.061547 3.328817 4.868726 2.910735 2.001200 3.159864 5.850007 4.322161 3.862315 3.622935 0.991149 0.000000 3.814189 5.089224 4.201793 3.560269 3.066361 3.683938 2.058265 3.239955 4.042747 0.986498 1.573802 4.842953 4.787188 0.000000 4.159706 4.434486 4.372751 5.344910 3.052833 2.085923 3.325461 6.505418 5.546171 4.009250 4.084716 0.965891 1.561380 4.962429 0.000000 3.822114 5.007996 3.839441 2.811111 4.342443 5.198511 3.895837 0.972703 3.020912 3.865000 3.889906 6.520394 6.345817 3.272141 7.058325 0.000000 4.483760 5.536685 4.504488 3.338621 5.159712 6.043740 4.793848 1.546501 3.662670 4.808723 4.851792 7.386374 7.227163 4.167627 7.958041 0.965819 0.000000 3.808994 5.009846 2.847660 3.778943 4.335699 4.716986 3.982785 2.974573 0.970737 4.007491 3.408669 5.504067 4.947382 4.005418 6.151472 2.817506 3.428090 0.000000 3.753418 5.008688 3.106880 3.372661 4.295978 4.867553 3.867905 2.179640 1.524700 3.822650 3.399954 5.874224 5.443230 3.596115 6.484854 1.865791 2.481751 0.977930 0.000000 4.341548 5.051022 3.530348 5.439629 3.957072 3.321078 3.921216 5.961467 3.779246 4.226782 3.595735 2.708751 1.720530 5.054659 3.148684 6.248619 7.110011 4.203442 4.921046 0.000000 4.190230 5.135676 3.383229 5.092370 3.774666 3.347209 3.504180 5.353647 3.250749 3.553291 2.795122 3.132365 2.226432 4.307424 3.518187 5.530070 6.410922 3.511831 4.186216 0.983230 0.000000 4.220580 4.835432 3.182581 5.328891 4.172227 3.617558 4.272803 5.856162 3.417060 4.742376 4.110122 3.123242 2.211205 5.488527 3.759525 6.171581 6.961189 3.930951 4.733906 0.965589 1.544676 0.000000 4.830924 6.083519 5.240978 4.070170 4.448796 5.239808 3.577239 3.075601 4.745024 2.741814 3.132552 6.518487 6.462789 1.756206 6.689025 2.757076 3.390216 4.485179 3.759666 6.599937 5.782623 6.922019 0.000000 5.060279 6.188768 5.691963 4.184617 4.652826 5.505968 3.878418 3.386378 5.431013 3.226186 3.819166 6.859974 6.933887 2.283998 6.994713 3.219522 3.716324 5.269855 4.502739 7.264884 6.506482 7.595267 0.965243 0.000000 4.401883 5.660217 4.717029 3.497206 4.325350 5.180544 3.574727 2.205200 4.107878 3.029050 3.293217 6.516551 6.422515 2.130536 6.825118 1.791458 2.415029 3.844740 3.013984 6.481469 5.678429 6.668976 0.981390 1.547641 0.000000 4.394813 5.644669 3.737292 4.823650 3.978181 3.970117 3.301478 4.507779 2.908661 2.741321 1.767306 4.326960 3.632691 3.192267 4.612851 4.413709 5.303937 2.719875 3.159430 2.767773 1.785684 3.156737 4.393290 5.235708 4.329930 0.000000 4.109813 5.393027 3.306513 4.383517 4.025239 4.180012 3.428430 3.860959 2.078523 3.055564 2.180101 4.726261 4.059319 3.305688 5.168135 3.712885 4.543521 1.745752 2.246832 3.174840 2.260746 3.282152 4.243265 5.109174 3.967163 0.988589 0.000000 5.348706 6.608659 4.663559 5.703773 4.903245 4.878162 4.163412 5.195682 3.630951 3.376976 2.403884 5.130228 4.390685 3.719202 5.321170 4.952365 5.796559 3.239321 3.669799 3.343743 2.393454 3.765812 4.736927 5.631523 4.750947 0.965338 1.565806 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:.5009,-1.6978,-.1981;1.2999,-2.8371,-.2936;.7623,-.8414,-1.294;-.8667,-2.0461,-.1846;.8077,-1.0098,1.0872;1.7677,-.6559,1.1421;.1779,-.2163,1.3593;-2.3614,-1.0664,-.6931;-.3858,.4756,-2.0606;-.5589,.9619,1.8061;-.3709,1.6587,1.1372;3.1785,-.0459,1.1315;3.0744,.7251,.5174;-1.537,.834,1.7982;3.396,.3314,1.9936;-3.0231,-.3722,-.8558;-3.7418,-.801,-1.3378;-1.0594,1.1668,-2.1647;-1.859,.7534,-1.7826;2.7567,1.9891,-.6058;1.8217,2.2684,-.4857;2.7886,1.6049,-1.4911;-3.2793,.6385,1.6965;-3.5815,-.0527,2.2988;-3.3235,.2394,.801;.1033,2.6789,-.2258;-.3878,2.241,-.9636;-.1449,3.6115,-.2463; 0.5983238 0.4688985 0.3801253 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= 1.55D-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 -936.558588120320 -936.558588120 1 9.335198296325e+02 -4.103656897937e+03 1.291967316575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.02D+01 1.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.00D-02 2.22D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.50D-05 1.09D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.63D-07 2.46D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.96D-10 1.08D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.63D-13 3.43D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.32D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.403 -0.190 103.289 -0.611 -0.172 101.809 102.166 -0.472 97.546 -0.463 -0.297 95.778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7629.800S Fri May 5 10:52:27 2023 -24.65732 -24.65279 -24.64857 -19.16140 -19.14112 -19.13440 -19.13299 -19.12669 -19.12643 -19.12588 -19.12364 -6.87218 -1.21040 -1.16827 -1.16365 -1.06239 -1.03346 -1.02743 -1.02453 -1.01723 -1.00920 -1.00523 -1.00249 -0.59707 -0.57831 -0.55301 -0.54610 -0.54469 -0.54119 -0.53612 -0.53310 -0.53197 -0.52280 -0.51044 -0.50248 -0.44511 -0.43319 -0.43017 -0.42806 -0.42290 -0.41574 -0.40479 -0.40247 -0.39882 -0.39677 -0.39028 -0.38029 -0.37730 -0.36912 -0.33691 -0.33515 -0.33151 -0.32999 -0.32522 -0.32515 -0.32376 -0.00464 0.01831 0.02574 0.03094 0.05798 0.06832 0.07328 0.08342 0.08425 0.10413 0.11340 0.12321 0.12986 0.13488 0.13941 0.14580 0.15262 0.15314 0.16375 0.16796 0.16976 0.17813 0.18148 0.18960 0.19172 0.19794 0.20523 0.21095 0.21886 0.22017 0.23028 0.23374 0.23854 0.24432 0.24858 0.25929 0.26373 0.26596 0.27116 0.27488 0.27742 0.28210 0.28583 0.29087 0.29310 0.29701 0.29982 0.30361 0.31473 0.31911 0.32573 0.34143 0.34427 0.35908 0.37123 0.37958 0.38767 0.39641 0.40417 0.41685 0.43800 0.46188 0.46716 0.47686 0.48113 0.49026 0.49812 0.50589 0.52234 0.52794 0.54052 0.54600 0.55524 0.57186 0.57337 0.58043 0.58948 0.60525 0.61033 0.61482 0.63060 0.64406 0.65660 0.66471 0.67977 0.69753 0.72826 0.76945 0.94149 0.94519 0.95713 0.96967 0.97595 0.98469 0.98664 1.00547 1.01241 1.02355 1.03407 1.03773 1.05150 1.05613 1.06663 1.07613 1.07935 1.08934 1.10011 1.10549 1.11317 1.12385 1.13447 1.14716 1.16057 1.16770 1.23410 1.24277 1.25515 1.26671 1.28635 1.29250 1.29309 1.30660 1.31877 1.32172 1.33285 1.33388 1.34526 1.35106 1.36841 1.37260 1.37700 1.37822 1.39616 1.40111 1.41487 1.41531 1.43358 1.45350 1.45827 1.48058 1.48267 1.49399 1.50371 1.52005 1.52747 1.52915 1.57101 1.58621 1.59459 1.61169 1.62492 1.63533 1.64782 1.65437 1.67040 1.69910 1.70824 1.72372 1.73688 1.76330 1.77263 1.80597 1.83783 1.84188 1.87130 1.98180 2.00532 2.01512 2.02177 2.03272 2.04187 2.04784 2.07358 2.08432 2.20748 2.23167 2.26462 2.26795 2.28901 2.31035 2.31325 2.34364 2.35877 2.38095 2.39556 2.41810 2.42257 2.45193 2.56905 2.58893 2.61359 2.62508 2.62961 2.67845 2.69890 2.70822 2.73544 2.74468 2.75412 2.79043 2.80347 2.83814 2.85913 2.92092 3.07643 3.07822 3.08731 3.09929 3.11094 3.11400 3.11937 3.13377 3.13553 3.15685 3.16445 3.17770 3.18766 3.21280 3.23696 3.28304 3.30408 3.30566 3.31374 3.32796 3.33280 3.33885 3.36387 3.45848 3.63541 3.67520 3.68725 3.70614 3.72052 3.72886 3.74115 3.77997 3.79670 3.79830 3.79939 3.82190 3.82855 3.83575 3.87913 3.88563 3.89524 3.90792 3.91535 3.93051 3.93130 3.94267 3.94655 3.95397 3.96949 4.08268 4.23445 4.25017 4.39300 4.64832 4.65784 4.99167 5.00130 5.01212 5.02161 5.04523 5.05008 5.05590 5.09292 5.35227 5.37784 5.39709 5.40186 5.41968 5.44869 5.47664 5.57712 5.64124 5.65197 5.65387 5.66793 5.66854 5.68519 5.73641 5.79326 6.31070 6.32185 6.34736 6.39369 6.42571 6.46178 6.47368 6.62529 6.65797 14.55122 49.87201 49.87955 49.90547 49.91100 49.92122 49.94059 49.94536 49.96860 66.82233 66.83852 66.84036 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 0.986921 -0.412122 -0.427857 -0.444092 -0.898322 0.550702 0.596128 0.330008 0.311404 -0.842914 0.409551 -0.746043 0.430528 0.459952 0.326727 -0.665824 0.348551 -0.674902 0.360078 -0.674951 0.391011 0.297645 -0.733745 0.319702 0.402925 -0.754109 0.407801 0.345246 -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 0.986921 -0.412122 -0.427857 -0.444092 0.248507 0.026588 0.011211 0.012736 -0.003420 0.013704 -0.011117 -0.001061 0.00000 -1.98856158e+00 1.71225124e+00 3.36438272e-01 1.09403458e+02 -1.90462101e-01 1.03289192e+02 -6.11330489e-01 -1.71931446e-01 1.01808662e+02 -3.4582 -0.0003 0.0006 0.0007 7.2434 12.9705 27.3681 36.9982 43.4708 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 27.1808 36.5129 43.2974 45.6805 58.0152 64.4147 67.6765 76.4063 93.4662 106.8121 140.6889 149.5806 175.7720 181.7610 197.7999 210.7927 226.7899 231.4214 243.0581 255.2362 267.2280 275.8706 281.4172 302.1999 311.0086 318.3377 347.5960 360.8461 370.7260 392.2832 403.1710 434.0748 463.9552 494.5958 499.8541 506.2164 537.6759 554.3656 588.7902 629.7651 651.7990 685.7730 713.4433 741.8799 756.7649 816.7348 843.4290 858.4253 944.1998 976.2330 1017.6632 1047.8099 1224.9020 1311.5410 1593.6103 1604.9538 1616.4482 1618.6472 1634.4194 1654.8362 1660.5340 1723.5834 2213.6791 2665.5731 3269.9569 3305.5405 3356.7378 3411.3118 3458.0148 3472.5428 3553.8401 3677.9844 3727.1035 3816.4121 3824.4702 3828.3720 3829.3794 3831.9620 6.3304 5.3048 6.5106 7.4841 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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:1.2461,1.1619,.4612;2.0037,2.0829,1.1846;.0232,1.7567,.0691;1.9486,.7254,-.6824;.9959,-.0273,1.3228;.4276,.1798,2.15;.5611,-.8621,.8597;1.3185,.0562,-2.2972;-1.0966,1.2885,-1.4029;-.1256,-2.051,.3642;-1.0354,-1.7533,.1366;-.5198,.5161,3.3126;-1.394,.6136,2.8559;.2626,-2.4033,-.4715;-.6157,-.2392,3.907;.8289,-.405,-2.9999;1.246,-.1394,-3.8296;-1.5596,.7773,-2.086;-.8303,.3201,-2.5501;-2.8265,.8028,1.9219;-2.7691,.1869,1.1576;-2.803,1.6854,1.5309;.8944,-2.9761,-2.0067;1.8081,-3.2723,-1.9112;.949,-2.1112,-2.4671;-2.5583,-.9303,-.2194;-2.2873,-.3623,-.9818;-3.3279,-1.434,-.5124; 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/ CONF74 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 56 941.6282254434 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) -0.0291532598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394786 0.000000 1.415292 2.296291 0.000000 1.411287 2.309033 2.309882 0.000000 1.489768 2.342634 2.387591 2.344158 0.000000 2.118186 2.652922 2.642023 3.260865 1.024662 0.000000 2.173674 3.295427 2.787928 2.612130 1.048992 1.663747 0.000000 2.972645 4.086584 3.188901 1.858096 3.635366 4.537232 3.373898 0.000000 2.996514 4.115555 1.907880 3.179499 3.679570 4.021865 3.534442 2.854952 0.000000 3.494889 4.721915 3.822067 3.620220 2.504403 2.910557 1.459656 3.689065 3.901023 0.000000 3.716123 5.005121 3.666820 3.964683 2.917601 3.151360 1.966216 3.839073 3.409738 0.983980 0.000000 3.415586 3.653927 3.514837 4.700687 2.559613 1.537007 3.014030 5.921220 4.813036 3.929178 3.937437 0.000000 3.606319 4.061547 3.328817 4.868726 2.910735 2.001200 3.159864 5.850007 4.322161 3.862315 3.622935 0.991149 0.000000 3.814189 5.089224 4.201793 3.560269 3.066361 3.683938 2.058265 3.239955 4.042747 0.986498 1.573802 4.842953 4.787188 0.000000 4.159706 4.434486 4.372751 5.344910 3.052833 2.085923 3.325461 6.505418 5.546171 4.009250 4.084716 0.965891 1.561380 4.962429 0.000000 3.822114 5.007996 3.839441 2.811111 4.342443 5.198511 3.895837 0.972703 3.020912 3.865000 3.889906 6.520394 6.345817 3.272141 7.058325 0.000000 4.483760 5.536685 4.504488 3.338621 5.159712 6.043740 4.793848 1.546501 3.662670 4.808723 4.851792 7.386374 7.227163 4.167627 7.958041 0.965819 0.000000 3.808994 5.009846 2.847660 3.778943 4.335699 4.716986 3.982785 2.974573 0.970737 4.007491 3.408669 5.504067 4.947382 4.005418 6.151472 2.817506 3.428090 0.000000 3.753418 5.008688 3.106880 3.372661 4.295978 4.867553 3.867905 2.179640 1.524700 3.822650 3.399954 5.874224 5.443230 3.596115 6.484854 1.865791 2.481751 0.977930 0.000000 4.341548 5.051022 3.530348 5.439629 3.957072 3.321078 3.921216 5.961467 3.779246 4.226782 3.595735 2.708751 1.720530 5.054659 3.148684 6.248619 7.110011 4.203442 4.921046 0.000000 4.190230 5.135676 3.383229 5.092370 3.774666 3.347209 3.504180 5.353647 3.250749 3.553291 2.795122 3.132365 2.226432 4.307424 3.518187 5.530070 6.410922 3.511831 4.186216 0.983230 0.000000 4.220580 4.835432 3.182581 5.328891 4.172227 3.617558 4.272803 5.856162 3.417060 4.742376 4.110122 3.123242 2.211205 5.488527 3.759525 6.171581 6.961189 3.930951 4.733906 0.965589 1.544676 0.000000 4.830924 6.083519 5.240978 4.070170 4.448796 5.239808 3.577239 3.075601 4.745024 2.741814 3.132552 6.518487 6.462789 1.756206 6.689025 2.757076 3.390216 4.485179 3.759666 6.599937 5.782623 6.922019 0.000000 5.060279 6.188768 5.691963 4.184617 4.652826 5.505968 3.878418 3.386378 5.431013 3.226186 3.819166 6.859974 6.933887 2.283998 6.994713 3.219522 3.716324 5.269855 4.502739 7.264884 6.506482 7.595267 0.965243 0.000000 4.401883 5.660217 4.717029 3.497206 4.325350 5.180544 3.574727 2.205200 4.107878 3.029050 3.293217 6.516551 6.422515 2.130536 6.825118 1.791458 2.415029 3.844740 3.013984 6.481469 5.678429 6.668976 0.981390 1.547641 0.000000 4.394813 5.644669 3.737292 4.823650 3.978181 3.970117 3.301478 4.507779 2.908661 2.741321 1.767306 4.326960 3.632691 3.192267 4.612851 4.413709 5.303937 2.719875 3.159430 2.767773 1.785684 3.156737 4.393290 5.235708 4.329930 0.000000 4.109813 5.393027 3.306513 4.383517 4.025239 4.180012 3.428430 3.860959 2.078523 3.055564 2.180101 4.726261 4.059319 3.305688 5.168135 3.712885 4.543521 1.745752 2.246832 3.174840 2.260746 3.282152 4.243265 5.109174 3.967163 0.988589 0.000000 5.348706 6.608659 4.663559 5.703773 4.903245 4.878162 4.163412 5.195682 3.630951 3.376976 2.403884 5.130228 4.390685 3.719202 5.321170 4.952365 5.796559 3.239321 3.669799 3.343743 2.393454 3.765812 4.736927 5.631523 4.750947 0.965338 1.565806 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:.5009,-1.6978,-.1981;1.2999,-2.8371,-.2936;.7623,-.8414,-1.294;-.8667,-2.0461,-.1846;.8077,-1.0098,1.0872;1.7677,-.6559,1.1421;.1779,-.2163,1.3593;-2.3614,-1.0664,-.6931;-.3858,.4756,-2.0606;-.5589,.9619,1.8061;-.3709,1.6587,1.1372;3.1785,-.0459,1.1315;3.0744,.7251,.5174;-1.537,.834,1.7982;3.396,.3314,1.9936;-3.0231,-.3722,-.8558;-3.7418,-.801,-1.3378;-1.0594,1.1668,-2.1647;-1.859,.7534,-1.7826;2.7567,1.9891,-.6058;1.8217,2.2684,-.4857;2.7886,1.6049,-1.4911;-3.2793,.6385,1.6965;-3.5815,-.0527,2.2988;-3.3235,.2394,.801;.1033,2.6789,-.2258;-.3878,2.241,-.9636;-.1449,3.6115,-.2463; 0.5983238 0.4688985 0.3801253 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= 1.55D-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 -936.558588120294 -936.558588120 1 9.335198218004e+02 -4.103656895224e+03 1.291967321695e+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. PT107.400S Fri May 5 10:52:41 2023 -24.65732 -24.65279 -24.64857 -19.16140 -19.14112 -19.13440 -19.13299 -19.12669 -19.12643 -19.12588 -19.12364 -6.87218 -1.21040 -1.16827 -1.16365 -1.06239 -1.03346 -1.02743 -1.02453 -1.01723 -1.00920 -1.00523 -1.00249 -0.59707 -0.57831 -0.55301 -0.54610 -0.54469 -0.54119 -0.53612 -0.53310 -0.53197 -0.52280 -0.51044 -0.50248 -0.44511 -0.43318 -0.43017 -0.42806 -0.42290 -0.41574 -0.40479 -0.40247 -0.39882 -0.39677 -0.39028 -0.38029 -0.37730 -0.36912 -0.33691 -0.33515 -0.33151 -0.32999 -0.32522 -0.32515 -0.32376 -0.00464 0.01831 0.02574 0.03094 0.05798 0.06832 0.07328 0.08342 0.08425 0.10413 0.11340 0.12321 0.12986 0.13488 0.13941 0.14580 0.15262 0.15314 0.16375 0.16796 0.16976 0.17813 0.18148 0.18960 0.19172 0.19794 0.20523 0.21095 0.21886 0.22017 0.23028 0.23374 0.23854 0.24432 0.24858 0.25929 0.26373 0.26596 0.27116 0.27488 0.27742 0.28210 0.28583 0.29087 0.29310 0.29701 0.29982 0.30361 0.31473 0.31911 0.32573 0.34143 0.34427 0.35908 0.37123 0.37958 0.38767 0.39641 0.40417 0.41685 0.43800 0.46188 0.46716 0.47686 0.48113 0.49026 0.49812 0.50589 0.52234 0.52794 0.54052 0.54600 0.55524 0.57186 0.57337 0.58043 0.58948 0.60525 0.61033 0.61482 0.63060 0.64406 0.65660 0.66471 0.67977 0.69753 0.72826 0.76945 0.94149 0.94519 0.95713 0.96967 0.97595 0.98469 0.98664 1.00547 1.01241 1.02355 1.03407 1.03773 1.05150 1.05613 1.06663 1.07613 1.07935 1.08934 1.10011 1.10549 1.11317 1.12385 1.13447 1.14716 1.16057 1.16770 1.23410 1.24277 1.25515 1.26671 1.28635 1.29250 1.29309 1.30660 1.31877 1.32172 1.33285 1.33388 1.34526 1.35106 1.36841 1.37260 1.37700 1.37822 1.39616 1.40111 1.41487 1.41531 1.43358 1.45350 1.45827 1.48058 1.48267 1.49399 1.50371 1.52005 1.52747 1.52915 1.57101 1.58621 1.59459 1.61169 1.62492 1.63533 1.64782 1.65437 1.67040 1.69910 1.70824 1.72372 1.73688 1.76330 1.77263 1.80597 1.83783 1.84188 1.87130 1.98180 2.00532 2.01512 2.02177 2.03272 2.04187 2.04784 2.07358 2.08432 2.20748 2.23167 2.26462 2.26795 2.28901 2.31035 2.31325 2.34364 2.35877 2.38095 2.39556 2.41810 2.42257 2.45193 2.56905 2.58893 2.61359 2.62508 2.62961 2.67845 2.69890 2.70822 2.73544 2.74468 2.75412 2.79043 2.80347 2.83814 2.85913 2.92092 3.07643 3.07822 3.08731 3.09929 3.11094 3.11400 3.11937 3.13377 3.13553 3.15685 3.16445 3.17770 3.18766 3.21280 3.23696 3.28304 3.30408 3.30566 3.31374 3.32796 3.33280 3.33885 3.36387 3.45848 3.63541 3.67520 3.68725 3.70614 3.72052 3.72886 3.74115 3.77997 3.79670 3.79830 3.79939 3.82190 3.82855 3.83575 3.87913 3.88563 3.89524 3.90792 3.91535 3.93051 3.93130 3.94267 3.94655 3.95397 3.96949 4.08268 4.23445 4.25017 4.39300 4.64832 4.65784 4.99167 5.00130 5.01212 5.02161 5.04523 5.05008 5.05590 5.09292 5.35227 5.37784 5.39709 5.40186 5.41968 5.44869 5.47664 5.57712 5.64124 5.65197 5.65387 5.66793 5.66854 5.68519 5.73641 5.79326 6.31070 6.32185 6.34736 6.39369 6.42571 6.46178 6.47368 6.62529 6.65797 14.55122 49.87201 49.87955 49.90547 49.91100 49.92122 49.94059 49.94536 49.96860 66.82233 66.83852 66.84036 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 0.986921 -0.412122 -0.427857 -0.444092 -0.898322 0.550702 0.596128 0.330009 0.311405 -0.842914 0.409550 -0.746043 0.430528 0.459952 0.326727 -0.665824 0.348552 -0.674902 0.360078 -0.674951 0.391010 0.297644 -0.733745 0.319702 0.402925 -0.754109 0.407801 0.345246 -0.00000 -5.0544 4.3521 0.8551 6.7245 -64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113 9.6277 -9.3959 -0.2318 15.7102 5.6909 -2.1113 -82.6632 75.5173 18.7673 -32.1563 -39.4436 -0.7146 13.7419 -18.5788 -4.0431 4.0488 -1648.1060 -1120.8125 -747.9260 165.6065 104.8395 -7.8839 -11.8393 -18.7832 9.5228 -586.1378 -267.0478 -343.0570 -1.3446 24.6965 78.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585881 RMSD=1.394e-09 Dipole=-0.8480144,-1.8708679,-1.6673621 Quadrupole=1.0272959,-8.540472,7.5131761,-5.8297444,-9.5367299,-4.0826202 PG=C01 [X(B1F3H16O8)] 0 1.2461265567 1.1619422885 0.4611576891 0 2.0036507139 2.082950141 1.1845738131 0 0.0231798134 1.7567125992 0.0691112061 0 1.9485685987 0.7253648932 -0.6823918081 0 0.9958500213 -0.0273006981 1.3228260592 0 0.4276110014 0.1797650331 2.1499657219 0 0.5610823682 -0.862096148 0.8597079727 0 1.3184655179 0.0562031623 -2.2972338934 0 -1.0965859531 1.288468966 -1.402920525 0 -0.1255929051 -2.0510375545 0.3642376448 0 -1.0354021974 -1.7533333489 0.1365631866 0 -0.5197842266 0.5161105316 3.3125937175 0 -1.3940044202 0.6136258706 2.8558588198 0 0.2625551453 -2.403276206 -0.4714944782 0 -0.6156830351 -0.2391714007 3.9069817734 0 0.82892758 -0.4050017257 -2.9999383984 0 1.2459680475 -0.1394002741 -3.8296011993 0 -1.5596342035 0.7773278914 -2.0860390193 0 -0.8303040957 0.3201268131 -2.5501424473 0 -2.8265141648 0.8028215869 1.9218648486 0 -2.7691138863 0.1868599945 1.1576411285 0 -2.8029522067 1.685387578 1.5308605838 0 0.8943581021 -2.9761315653 -2.0067213702 0 1.8080696986 -3.2722872877 -1.9112351045 0 0.9490129895 -2.1111780966 -2.467149263 0 -2.5583178161 -0.9302914467 -0.2193870201 0 -2.2872890621 -0.3623315779 -0.981799228 0 -3.3278992205 -1.4340370311 -0.5124105744 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2461,1.1619,.4612;2.0037,2.0829,1.1846;.0232,1.7567,.0691;1.9486,.7254,-.6824;.9959,-.0273,1.3228;.4276,.1798,2.15;.5611,-.8621,.8597;1.3185,.0562,-2.2972;-1.0966,1.2885,-1.4029;-.1256,-2.051,.3642;-1.0354,-1.7533,.1366;-.5198,.5161,3.3126;-1.394,.6136,2.8559;.2626,-2.4033,-.4715;-.6157,-.2392,3.907;.8289,-.405,-2.9999;1.246,-.1394,-3.8296;-1.5596,.7773,-2.086;-.8303,.3201,-2.5501;-2.8265,.8028,1.9219;-2.7691,.1869,1.1576;-2.803,1.6854,1.5309;.8944,-2.9761,-2.0067;1.8081,-3.2723,-1.9112;.949,-2.1112,-2.4671;-2.5583,-.9303,-.2194;-2.2873,-.3623,-.9818;-3.3279,-1.434,-.5124; 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/ CONF74 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 56 941.6282254434 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) -0.0291532598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394786 0.000000 1.415292 2.296291 0.000000 1.411287 2.309033 2.309882 0.000000 1.489768 2.342634 2.387591 2.344158 0.000000 2.118186 2.652922 2.642023 3.260865 1.024662 0.000000 2.173674 3.295427 2.787928 2.612130 1.048992 1.663747 0.000000 2.972645 4.086584 3.188901 1.858096 3.635366 4.537232 3.373898 0.000000 2.996514 4.115555 1.907880 3.179499 3.679570 4.021865 3.534442 2.854952 0.000000 3.494889 4.721915 3.822067 3.620220 2.504403 2.910557 1.459656 3.689065 3.901023 0.000000 3.716123 5.005121 3.666820 3.964683 2.917601 3.151360 1.966216 3.839073 3.409738 0.983980 0.000000 3.415586 3.653927 3.514837 4.700687 2.559613 1.537007 3.014030 5.921220 4.813036 3.929178 3.937437 0.000000 3.606319 4.061547 3.328817 4.868726 2.910735 2.001200 3.159864 5.850007 4.322161 3.862315 3.622935 0.991149 0.000000 3.814189 5.089224 4.201793 3.560269 3.066361 3.683938 2.058265 3.239955 4.042747 0.986498 1.573802 4.842953 4.787188 0.000000 4.159706 4.434486 4.372751 5.344910 3.052833 2.085923 3.325461 6.505418 5.546171 4.009250 4.084716 0.965891 1.561380 4.962429 0.000000 3.822114 5.007996 3.839441 2.811111 4.342443 5.198511 3.895837 0.972703 3.020912 3.865000 3.889906 6.520394 6.345817 3.272141 7.058325 0.000000 4.483760 5.536685 4.504488 3.338621 5.159712 6.043740 4.793848 1.546501 3.662670 4.808723 4.851792 7.386374 7.227163 4.167627 7.958041 0.965819 0.000000 3.808994 5.009846 2.847660 3.778943 4.335699 4.716986 3.982785 2.974573 0.970737 4.007491 3.408669 5.504067 4.947382 4.005418 6.151472 2.817506 3.428090 0.000000 3.753418 5.008688 3.106880 3.372661 4.295978 4.867553 3.867905 2.179640 1.524700 3.822650 3.399954 5.874224 5.443230 3.596115 6.484854 1.865791 2.481751 0.977930 0.000000 4.341548 5.051022 3.530348 5.439629 3.957072 3.321078 3.921216 5.961467 3.779246 4.226782 3.595735 2.708751 1.720530 5.054659 3.148684 6.248619 7.110011 4.203442 4.921046 0.000000 4.190230 5.135676 3.383229 5.092370 3.774666 3.347209 3.504180 5.353647 3.250749 3.553291 2.795122 3.132365 2.226432 4.307424 3.518187 5.530070 6.410922 3.511831 4.186216 0.983230 0.000000 4.220580 4.835432 3.182581 5.328891 4.172227 3.617558 4.272803 5.856162 3.417060 4.742376 4.110122 3.123242 2.211205 5.488527 3.759525 6.171581 6.961189 3.930951 4.733906 0.965589 1.544676 0.000000 4.830924 6.083519 5.240978 4.070170 4.448796 5.239808 3.577239 3.075601 4.745024 2.741814 3.132552 6.518487 6.462789 1.756206 6.689025 2.757076 3.390216 4.485179 3.759666 6.599937 5.782623 6.922019 0.000000 5.060279 6.188768 5.691963 4.184617 4.652826 5.505968 3.878418 3.386378 5.431013 3.226186 3.819166 6.859974 6.933887 2.283998 6.994713 3.219522 3.716324 5.269855 4.502739 7.264884 6.506482 7.595267 0.965243 0.000000 4.401883 5.660217 4.717029 3.497206 4.325350 5.180544 3.574727 2.205200 4.107878 3.029050 3.293217 6.516551 6.422515 2.130536 6.825118 1.791458 2.415029 3.844740 3.013984 6.481469 5.678429 6.668976 0.981390 1.547641 0.000000 4.394813 5.644669 3.737292 4.823650 3.978181 3.970117 3.301478 4.507779 2.908661 2.741321 1.767306 4.326960 3.632691 3.192267 4.612851 4.413709 5.303937 2.719875 3.159430 2.767773 1.785684 3.156737 4.393290 5.235708 4.329930 0.000000 4.109813 5.393027 3.306513 4.383517 4.025239 4.180012 3.428430 3.860959 2.078523 3.055564 2.180101 4.726261 4.059319 3.305688 5.168135 3.712885 4.543521 1.745752 2.246832 3.174840 2.260746 3.282152 4.243265 5.109174 3.967163 0.988589 0.000000 5.348706 6.608659 4.663559 5.703773 4.903245 4.878162 4.163412 5.195682 3.630951 3.376976 2.403884 5.130228 4.390685 3.719202 5.321170 4.952365 5.796559 3.239321 3.669799 3.343743 2.393454 3.765812 4.736927 5.631523 4.750947 0.965338 1.565806 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:.5009,-1.6978,-.1981;1.2999,-2.8371,-.2936;.7623,-.8414,-1.294;-.8667,-2.0461,-.1846;.8077,-1.0098,1.0872;1.7677,-.6559,1.1421;.1779,-.2163,1.3593;-2.3614,-1.0664,-.6931;-.3858,.4756,-2.0606;-.5589,.9619,1.8061;-.3709,1.6587,1.1372;3.1785,-.0459,1.1315;3.0744,.7251,.5174;-1.537,.834,1.7982;3.396,.3314,1.9936;-3.0231,-.3722,-.8558;-3.7418,-.801,-1.3378;-1.0594,1.1668,-2.1647;-1.859,.7534,-1.7826;2.7567,1.9891,-.6058;1.8217,2.2684,-.4857;2.7886,1.6049,-1.4911;-3.2793,.6385,1.6965;-3.5815,-.0527,2.2988;-3.3235,.2394,.801;.1033,2.6789,-.2258;-.3878,2.241,-.9636;-.1449,3.6115,-.2463; 0.5983238 0.4688985 0.3801253 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= 1.55D-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 -936.558588120294 -936.558588120 1 9.335198218004e+02 -4.103656895224e+03 1.291967321695e+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 7.8381 158.18 0.0418 0.000 56 57 0.67925 56 60 -0.10051 -936.270543409 2 Singlet-A 7.8834 157.27 0.0404 0.000 54 57 0.30091 54 58 0.11176 55 57 0.57641 55 58 0.18208 3 Singlet-A 7.9205 156.54 0.0526 0.000 54 57 0.57781 54 58 -0.17085 55 57 -0.30390 55 58 0.10425 4 Singlet-A 8.0229 154.54 0.0094 0.000 51 57 0.14140 51 58 -0.11855 53 57 0.64393 53 59 0.11086 5 Singlet-A 8.0905 153.25 0.0396 0.000 51 57 -0.14007 52 57 0.66266 6 Singlet-A 8.1201 152.69 0.1136 0.000 51 57 0.61910 51 58 -0.18418 52 57 0.13286 53 57 -0.17246 7 Singlet-A 8.2298 150.65 0.1050 0.000 50 57 0.65346 50 58 0.18604 8 Singlet-A 8.6472 143.38 0.0025 0.000 56 58 0.68934 9 Singlet-A 8.6742 142.94 0.0069 0.000 54 57 -0.21814 55 57 -0.10669 55 58 0.62659 10 Singlet-A 8.6786 142.86 0.0206 0.000 54 58 0.61841 54 60 -0.11295 55 57 -0.22395 11 Singlet-A 8.8237 140.51 0.0029 0.000 51 57 0.11959 52 58 -0.22999 53 58 0.59625 56 59 0.13406 12 Singlet-A 8.8317 140.39 0.0007 0.000 49 57 -0.11826 50 57 0.13083 50 58 -0.11822 52 58 0.61169 53 58 0.18004 13 Singlet-A 8.8937 139.41 0.0176 0.000 50 58 0.14856 51 58 0.33319 52 58 0.10669 53 58 -0.10480 56 57 -0.10883 56 59 0.50055 56 60 -0.11768 14 Singlet-A 8.9050 139.23 0.0193 0.000 51 57 0.16118 51 58 0.46979 55 59 0.13941 56 59 -0.38659 15 Singlet-A 8.9305 138.83 0.0136 0.000 50 58 0.25501 51 57 -0.10028 51 58 -0.25223 53 58 0.14840 54 59 0.25778 55 58 -0.10569 55 59 0.39092 55 60 -0.21843 16 Singlet-A 8.9587 138.40 0.0313 0.000 50 57 -0.16304 50 58 0.42214 53 59 0.26231 53 61 0.11766 54 59 -0.17789 55 59 -0.29258 56 59 -0.11388 17 Singlet-A 8.9815 138.04 0.0087 0.000 49 57 0.12037 52 59 0.12412 53 59 -0.19321 54 58 0.11331 54 59 0.41855 54 60 0.24165 55 59 -0.31728 56 60 0.16999 18 Singlet-A 8.9986 137.78 0.0026 0.000 55 59 0.12955 56 59 0.13647 56 60 0.63827 19 Singlet-A 9.0225 137.42 0.0116 0.000 49 57 -0.12453 50 58 -0.21663 52 58 -0.11618 53 59 0.38456 53 61 0.11032 54 58 0.11612 54 60 0.31696 55 60 -0.27520 20 Singlet-A 9.0391 137.16 0.0036 0.000 50 58 0.15078 52 59 -0.25695 53 58 0.10510 53 59 -0.29114 54 59 -0.30488 54 60 0.39869 55 59 0.10014 PT5228.100S Fri May 5 11:03:36 2023 -24.65732 -24.65279 -24.64857 -19.16140 -19.14112 -19.13440 -19.13299 -19.12669 -19.12643 -19.12588 -19.12364 -6.87218 -1.21040 -1.16827 -1.16365 -1.06239 -1.03346 -1.02743 -1.02453 -1.01723 -1.00920 -1.00523 -1.00249 -0.59707 -0.57831 -0.55301 -0.54610 -0.54469 -0.54119 -0.53612 -0.53310 -0.53197 -0.52280 -0.51044 -0.50248 -0.44511 -0.43318 -0.43017 -0.42806 -0.42290 -0.41574 -0.40479 -0.40247 -0.39882 -0.39677 -0.39028 -0.38029 -0.37730 -0.36912 -0.33691 -0.33515 -0.33151 -0.32999 -0.32522 -0.32515 -0.32376 -0.00464 0.01831 0.02574 0.03094 0.05798 0.06832 0.07328 0.08342 0.08425 0.10413 0.11340 0.12321 0.12986 0.13488 0.13941 0.14580 0.15262 0.15314 0.16375 0.16796 0.16976 0.17813 0.18148 0.18960 0.19172 0.19794 0.20523 0.21095 0.21886 0.22017 0.23028 0.23374 0.23854 0.24432 0.24858 0.25929 0.26373 0.26596 0.27116 0.27488 0.27742 0.28210 0.28583 0.29087 0.29310 0.29701 0.29982 0.30361 0.31473 0.31911 0.32573 0.34143 0.34427 0.35908 0.37123 0.37958 0.38767 0.39641 0.40417 0.41685 0.43800 0.46188 0.46716 0.47686 0.48113 0.49026 0.49812 0.50589 0.52234 0.52794 0.54052 0.54600 0.55524 0.57186 0.57337 0.58043 0.58948 0.60525 0.61033 0.61482 0.63060 0.64406 0.65660 0.66471 0.67977 0.69753 0.72826 0.76945 0.94149 0.94519 0.95713 0.96967 0.97595 0.98469 0.98664 1.00547 1.01241 1.02355 1.03407 1.03773 1.05150 1.05613 1.06663 1.07613 1.07935 1.08934 1.10011 1.10549 1.11317 1.12385 1.13447 1.14716 1.16057 1.16770 1.23410 1.24277 1.25515 1.26671 1.28635 1.29250 1.29309 1.30660 1.31877 1.32172 1.33285 1.33388 1.34526 1.35106 1.36841 1.37260 1.37700 1.37822 1.39616 1.40111 1.41487 1.41531 1.43358 1.45350 1.45827 1.48058 1.48267 1.49399 1.50371 1.52005 1.52747 1.52915 1.57101 1.58621 1.59459 1.61169 1.62492 1.63533 1.64782 1.65437 1.67040 1.69910 1.70824 1.72372 1.73688 1.76330 1.77263 1.80597 1.83783 1.84188 1.87130 1.98180 2.00532 2.01512 2.02177 2.03272 2.04187 2.04784 2.07358 2.08432 2.20748 2.23167 2.26462 2.26795 2.28901 2.31035 2.31325 2.34364 2.35877 2.38095 2.39556 2.41810 2.42257 2.45193 2.56905 2.58893 2.61359 2.62508 2.62961 2.67845 2.69890 2.70822 2.73544 2.74468 2.75412 2.79043 2.80347 2.83814 2.85913 2.92092 3.07643 3.07822 3.08731 3.09929 3.11094 3.11400 3.11937 3.13377 3.13553 3.15685 3.16445 3.17770 3.18766 3.21280 3.23696 3.28304 3.30408 3.30566 3.31374 3.32796 3.33280 3.33885 3.36387 3.45848 3.63541 3.67520 3.68725 3.70614 3.72052 3.72886 3.74115 3.77997 3.79670 3.79830 3.79939 3.82190 3.82855 3.83575 3.87913 3.88563 3.89524 3.90792 3.91535 3.93051 3.93130 3.94267 3.94655 3.95397 3.96949 4.08268 4.23445 4.25017 4.39300 4.64832 4.65784 4.99167 5.00130 5.01212 5.02161 5.04523 5.05008 5.05590 5.09292 5.35227 5.37784 5.39709 5.40186 5.41968 5.44869 5.47664 5.57712 5.64124 5.65197 5.65387 5.66793 5.66854 5.68519 5.73641 5.79326 6.31070 6.32185 6.34736 6.39369 6.42571 6.46178 6.47368 6.62529 6.65797 14.55122 49.87201 49.87955 49.90547 49.91100 49.92122 49.94059 49.94536 49.96860 66.82233 66.83852 66.84036 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 0.986921 -0.412122 -0.427857 -0.444092 -0.898322 0.550702 0.596128 0.330009 0.311405 -0.842914 0.409550 -0.746043 0.430528 0.459952 0.326727 -0.665824 0.348552 -0.674902 0.360078 -0.674951 0.391010 0.297644 -0.733745 0.319702 0.402925 -0.754109 0.407801 0.345246 -0.00000 -5.0544 4.3521 0.8551 6.7245 -64.8078 -83.8314 -74.6674 15.7102 5.6909 -2.1113 9.6277 -9.3959 -0.2318 15.7102 5.6909 -2.1113 -82.6632 75.5173 18.7673 -32.1563 -39.4436 -0.7146 13.7419 -18.5788 -4.0431 4.0488 -1648.1060 -1120.8125 -747.9260 165.6065 104.8395 -7.8839 -11.8393 -18.7832 9.5228 -586.1378 -267.0478 -343.0570 -1.3446 24.6965 78.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585881 RMSD=1.394e-09 PG=C01 [X(B1F3H16O8)] 0 1.2461265567 1.1619422885 0.4611576891 0 2.0036507139 2.082950141 1.1845738131 0 0.0231798134 1.7567125992 0.0691112061 0 1.9485685987 0.7253648932 -0.6823918081 0 0.9958500213 -0.0273006981 1.3228260592 0 0.4276110014 0.1797650331 2.1499657219 0 0.5610823682 -0.862096148 0.8597079727 0 1.3184655179 0.0562031623 -2.2972338934 0 -1.0965859531 1.288468966 -1.402920525 0 -0.1255929051 -2.0510375545 0.3642376448 0 -1.0354021974 -1.7533333489 0.1365631866 0 -0.5197842266 0.5161105316 3.3125937175 0 -1.3940044202 0.6136258706 2.8558588198 0 0.2625551453 -2.403276206 -0.4714944782 0 -0.6156830351 -0.2391714007 3.9069817734 0 0.82892758 -0.4050017257 -2.9999383984 0 1.2459680475 -0.1394002741 -3.8296011993 0 -1.5596342035 0.7773278914 -2.0860390193 0 -0.8303040957 0.3201268131 -2.5501424473 0 -2.8265141648 0.8028215869 1.9218648486 0 -2.7691138863 0.1868599945 1.1576411285 0 -2.8029522067 1.685387578 1.5308605838 0 0.8943581021 -2.9761315653 -2.0067213702 0 1.8080696986 -3.2722872877 -1.9112351045 0 0.9490129895 -2.1111780966 -2.467149263 0 -2.5583178161 -0.9302914467 -0.2193870201 0 -2.2872890621 -0.3623315779 -0.981799228 0 -3.3278992205 -1.4340370311 -0.5124105744 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2461,1.1619,.4612;2.0037,2.0829,1.1846;.0232,1.7567,.0691;1.9486,.7254,-.6824;.9959,-.0273,1.3228;.4276,.1798,2.15;.5611,-.8621,.8597;1.3185,.0562,-2.2972;-1.0966,1.2885,-1.4029;-.1256,-2.051,.3642;-1.0354,-1.7533,.1366;-.5198,.5161,3.3126;-1.394,.6136,2.8559;.2626,-2.4033,-.4715;-.6157,-.2392,3.907;.8289,-.405,-2.9999;1.246,-.1394,-3.8296;-1.5596,.7773,-2.086;-.8303,.3201,-2.5501;-2.8265,.8028,1.9219;-2.7691,.1869,1.1576;-2.803,1.6854,1.5309;.8944,-2.9761,-2.0067;1.8081,-3.2723,-1.9112;.949,-2.1112,-2.4671;-2.5583,-.9303,-.2194;-2.2873,-.3623,-.9818;-3.3279,-1.434,-.5124; 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/ CONF74 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 56 941.6282254434 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) -0.0291532598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394786 0.000000 1.415292 2.296291 0.000000 1.411287 2.309033 2.309882 0.000000 1.489768 2.342634 2.387591 2.344158 0.000000 2.118186 2.652922 2.642023 3.260865 1.024662 0.000000 2.173674 3.295427 2.787928 2.612130 1.048992 1.663747 0.000000 2.972645 4.086584 3.188901 1.858096 3.635366 4.537232 3.373898 0.000000 2.996514 4.115555 1.907880 3.179499 3.679570 4.021865 3.534442 2.854952 0.000000 3.494889 4.721915 3.822067 3.620220 2.504403 2.910557 1.459656 3.689065 3.901023 0.000000 3.716123 5.005121 3.666820 3.964683 2.917601 3.151360 1.966216 3.839073 3.409738 0.983980 0.000000 3.415586 3.653927 3.514837 4.700687 2.559613 1.537007 3.014030 5.921220 4.813036 3.929178 3.937437 0.000000 3.606319 4.061547 3.328817 4.868726 2.910735 2.001200 3.159864 5.850007 4.322161 3.862315 3.622935 0.991149 0.000000 3.814189 5.089224 4.201793 3.560269 3.066361 3.683938 2.058265 3.239955 4.042747 0.986498 1.573802 4.842953 4.787188 0.000000 4.159706 4.434486 4.372751 5.344910 3.052833 2.085923 3.325461 6.505418 5.546171 4.009250 4.084716 0.965891 1.561380 4.962429 0.000000 3.822114 5.007996 3.839441 2.811111 4.342443 5.198511 3.895837 0.972703 3.020912 3.865000 3.889906 6.520394 6.345817 3.272141 7.058325 0.000000 4.483760 5.536685 4.504488 3.338621 5.159712 6.043740 4.793848 1.546501 3.662670 4.808723 4.851792 7.386374 7.227163 4.167627 7.958041 0.965819 0.000000 3.808994 5.009846 2.847660 3.778943 4.335699 4.716986 3.982785 2.974573 0.970737 4.007491 3.408669 5.504067 4.947382 4.005418 6.151472 2.817506 3.428090 0.000000 3.753418 5.008688 3.106880 3.372661 4.295978 4.867553 3.867905 2.179640 1.524700 3.822650 3.399954 5.874224 5.443230 3.596115 6.484854 1.865791 2.481751 0.977930 0.000000 4.341548 5.051022 3.530348 5.439629 3.957072 3.321078 3.921216 5.961467 3.779246 4.226782 3.595735 2.708751 1.720530 5.054659 3.148684 6.248619 7.110011 4.203442 4.921046 0.000000 4.190230 5.135676 3.383229 5.092370 3.774666 3.347209 3.504180 5.353647 3.250749 3.553291 2.795122 3.132365 2.226432 4.307424 3.518187 5.530070 6.410922 3.511831 4.186216 0.983230 0.000000 4.220580 4.835432 3.182581 5.328891 4.172227 3.617558 4.272803 5.856162 3.417060 4.742376 4.110122 3.123242 2.211205 5.488527 3.759525 6.171581 6.961189 3.930951 4.733906 0.965589 1.544676 0.000000 4.830924 6.083519 5.240978 4.070170 4.448796 5.239808 3.577239 3.075601 4.745024 2.741814 3.132552 6.518487 6.462789 1.756206 6.689025 2.757076 3.390216 4.485179 3.759666 6.599937 5.782623 6.922019 0.000000 5.060279 6.188768 5.691963 4.184617 4.652826 5.505968 3.878418 3.386378 5.431013 3.226186 3.819166 6.859974 6.933887 2.283998 6.994713 3.219522 3.716324 5.269855 4.502739 7.264884 6.506482 7.595267 0.965243 0.000000 4.401883 5.660217 4.717029 3.497206 4.325350 5.180544 3.574727 2.205200 4.107878 3.029050 3.293217 6.516551 6.422515 2.130536 6.825118 1.791458 2.415029 3.844740 3.013984 6.481469 5.678429 6.668976 0.981390 1.547641 0.000000 4.394813 5.644669 3.737292 4.823650 3.978181 3.970117 3.301478 4.507779 2.908661 2.741321 1.767306 4.326960 3.632691 3.192267 4.612851 4.413709 5.303937 2.719875 3.159430 2.767773 1.785684 3.156737 4.393290 5.235708 4.329930 0.000000 4.109813 5.393027 3.306513 4.383517 4.025239 4.180012 3.428430 3.860959 2.078523 3.055564 2.180101 4.726261 4.059319 3.305688 5.168135 3.712885 4.543521 1.745752 2.246832 3.174840 2.260746 3.282152 4.243265 5.109174 3.967163 0.988589 0.000000 5.348706 6.608659 4.663559 5.703773 4.903245 4.878162 4.163412 5.195682 3.630951 3.376976 2.403884 5.130228 4.390685 3.719202 5.321170 4.952365 5.796559 3.239321 3.669799 3.343743 2.393454 3.765812 4.736927 5.631523 4.750947 0.965338 1.565806 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:.5009,-1.6978,-.1981;1.2999,-2.8371,-.2936;.7623,-.8414,-1.294;-.8667,-2.0461,-.1846;.8077,-1.0098,1.0872;1.7677,-.6559,1.1421;.1779,-.2163,1.3593;-2.3614,-1.0664,-.6931;-.3858,.4756,-2.0606;-.5589,.9619,1.8061;-.3709,1.6587,1.1372;3.1785,-.0459,1.1315;3.0744,.7251,.5174;-1.537,.834,1.7982;3.396,.3314,1.9936;-3.0231,-.3722,-.8558;-3.7418,-.801,-1.3378;-1.0594,1.1668,-2.1647;-1.859,.7534,-1.7826;2.7567,1.9891,-.6058;1.8217,2.2684,-.4857;2.7886,1.6049,-1.4911;-3.2793,.6385,1.6965;-3.5815,-.0527,2.2988;-3.3235,.2394,.801;.1033,2.6789,-.2258;-.3878,2.241,-.9636;-.1449,3.6115,-.2463; 0.5983238 0.4688985 0.3801253 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= 4.37D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 678 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564840204369 -936.602120794573 -0.037280590203 -936.602288869594 -0.000168075021 -936.602445179724 -0.000156310130 -936.602454941165 -0.000009761440 -936.602455814566 -0.000000873402 -936.602455849249 -0.000000034683 -936.602455859992 -0.000000010743 -936.602455859987 0.000000000005 -936.602455860011 -0.000000000024 -936.602455860 10 9.333981265808e+02 -4.103943622173e+03 1.292331876123e+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. PT2593.400S Fri May 5 11:09:01 2023 -24.65528 -24.65071 -24.64661 -19.15928 -19.14069 -19.13403 -19.13263 -19.12651 -19.12626 -19.12552 -19.12346 -6.86156 -1.20644 -1.16508 -1.16039 -1.06009 -1.03239 -1.02640 -1.02344 -1.01608 -1.00806 -1.00407 -1.00139 -0.59354 -0.57605 -0.55154 -0.54481 -0.54243 -0.53987 -0.53475 -0.53201 -0.53076 -0.52102 -0.50753 -0.49968 -0.44435 -0.43298 -0.42898 -0.42677 -0.42261 -0.41521 -0.40461 -0.40164 -0.39843 -0.39629 -0.39020 -0.37997 -0.37663 -0.36860 -0.33688 -0.33523 -0.33139 -0.33010 -0.32550 -0.32538 -0.32390 -0.00508 0.01761 0.02509 0.02994 0.05613 0.06651 0.07162 0.08154 0.08219 0.10262 0.11181 0.12112 0.12867 0.13302 0.13691 0.14226 0.14896 0.15043 0.16108 0.16489 0.16614 0.17565 0.17917 0.18714 0.18855 0.19574 0.20185 0.20605 0.21417 0.21640 0.22325 0.22802 0.22968 0.23896 0.24563 0.24979 0.25756 0.25955 0.26411 0.26836 0.27121 0.27252 0.27712 0.28234 0.28556 0.29279 0.29482 0.29680 0.30338 0.30739 0.31608 0.32669 0.33404 0.35062 0.35858 0.36346 0.36929 0.38758 0.39133 0.40635 0.40827 0.42831 0.43529 0.44084 0.45013 0.45726 0.46189 0.47093 0.48225 0.48740 0.49613 0.51008 0.51393 0.52009 0.52353 0.54641 0.55166 0.55393 0.55836 0.56647 0.56988 0.57586 0.58686 0.59827 0.60940 0.61554 0.62345 0.62731 0.63189 0.64390 0.64849 0.66752 0.67673 0.67722 0.68822 0.69687 0.70803 0.71610 0.72028 0.73925 0.75542 0.76315 0.76890 0.79121 0.80006 0.81059 0.81860 0.82658 0.83765 0.84316 0.85360 0.85758 0.86780 0.87199 0.89024 0.90339 0.90935 0.91702 0.92353 0.92969 0.93849 0.95596 0.95694 0.96542 0.97216 0.98226 0.98891 0.99404 0.99924 1.00293 1.01511 1.02203 1.02652 1.03000 1.03865 1.04268 1.05560 1.05889 1.06892 1.07463 1.07842 1.08618 1.09187 1.10319 1.10732 1.11341 1.12027 1.13570 1.14270 1.14671 1.15703 1.16953 1.17528 1.17808 1.18904 1.20947 1.21724 1.22101 1.22794 1.24367 1.25309 1.26082 1.27060 1.27680 1.28199 1.29511 1.30246 1.31512 1.32201 1.32778 1.33336 1.33631 1.34993 1.35079 1.35868 1.36975 1.37241 1.38991 1.39884 1.40543 1.40730 1.41737 1.43370 1.44012 1.44813 1.45152 1.46237 1.46944 1.48319 1.50714 1.50849 1.52271 1.54338 1.55001 1.55697 1.56185 1.56880 1.58570 1.59327 1.60271 1.61449 1.61942 1.62912 1.64224 1.64725 1.65698 1.66855 1.67085 1.69156 1.69419 1.71449 1.73937 1.75082 1.76572 1.78285 1.80629 1.81546 1.83235 1.84562 1.85787 1.86941 1.88304 1.90958 1.93033 1.97184 2.01405 2.02442 2.03224 2.07899 2.08983 2.10887 2.16759 2.20320 2.21435 2.22135 2.25134 2.26581 2.27866 2.28097 2.30026 2.30891 2.33263 2.34401 2.38434 2.41262 2.52151 2.60354 2.62608 2.65324 2.67498 2.71732 2.72880 2.74624 2.75449 2.77158 2.79197 2.79873 2.81100 2.82316 2.83943 2.85638 2.86574 2.89962 2.91652 2.95685 2.98742 3.00499 3.05717 3.11210 3.11831 3.12836 3.17149 3.18608 3.18874 3.21022 3.21904 3.24706 3.25493 3.28232 3.28562 3.30960 3.32541 3.33177 3.34322 3.35056 3.37154 3.37660 3.37974 3.40581 3.41229 3.43030 3.44652 3.44792 3.46146 3.47714 3.48810 3.49167 3.50164 3.51578 3.52895 3.53153 3.55273 3.55650 3.56657 3.59565 3.60296 3.61648 3.62284 3.67471 3.73075 3.76805 3.78617 3.81688 3.82152 3.85538 3.86705 3.94062 3.96274 4.03137 4.04368 4.04774 4.04984 4.06102 4.09938 4.10607 4.11559 4.13735 4.15747 4.18314 4.20230 4.21682 4.24163 4.25576 4.25778 4.29874 4.32093 4.32183 4.32673 4.33744 4.35335 4.38019 4.39418 4.42271 4.62163 4.62695 4.64086 4.64727 4.65662 4.66087 4.66510 4.67159 4.67817 4.70474 4.71501 4.72580 4.73939 4.75066 4.75839 4.78568 4.79977 4.82330 4.83373 4.84193 4.85299 4.86648 4.87964 4.88617 4.90303 4.92064 4.95392 4.96235 4.96856 5.01193 5.03798 5.04279 5.05103 5.06050 5.07901 5.09294 5.10860 5.12395 5.14219 5.14564 5.15457 5.18766 5.19814 5.20766 5.21930 5.23559 5.24594 5.25930 5.26539 5.27961 5.29468 5.29821 5.30737 5.32352 5.32912 5.33056 5.34407 5.36905 5.36993 5.39389 5.39965 5.40121 5.41573 5.43016 5.44257 5.44926 5.46198 5.46655 5.46980 5.48462 5.48839 5.55883 5.56109 5.58052 5.58138 5.58791 5.59525 5.60431 5.61340 5.62361 5.63371 5.64041 5.65552 5.67033 5.70406 5.70934 5.72640 5.73089 5.75446 5.77180 5.77921 5.81521 5.82173 5.83536 5.89915 5.91097 5.91681 5.94112 5.95758 6.09908 6.40200 6.45221 6.48529 6.50358 6.53119 6.57247 6.63976 6.64348 6.64674 6.65418 6.67332 6.70563 6.71914 6.74852 6.75895 6.79947 6.86098 6.89963 6.91504 6.93343 6.94333 6.95519 6.95887 6.98873 6.99087 6.99776 7.01139 7.01558 7.02534 7.02645 7.05734 7.07687 7.09359 7.10440 7.15563 7.16159 7.17819 7.22679 7.35291 7.36363 7.39502 7.43932 7.44309 7.65229 8.05159 8.05243 14.36322 14.37747 14.38857 14.38933 14.39224 14.39317 14.39888 14.40503 14.41488 14.41824 14.43091 14.43604 14.44049 14.45108 14.45187 14.46126 14.46820 14.47290 14.48609 14.49612 14.49932 14.50315 14.51639 14.59725 14.66418 14.66988 14.67300 14.68391 14.69048 14.69557 14.70256 14.76258 14.94555 15.04240 15.04735 15.05232 15.06825 15.06839 15.07025 15.09621 15.99311 19.32716 19.34613 19.35918 19.36123 19.37171 19.39057 19.40716 19.42326 19.44415 19.46008 19.51267 19.56565 19.57170 19.62867 19.63994 50.01271 50.01838 50.02535 50.02865 50.05465 50.05928 50.08819 50.12992 66.98314 67.06332 67.07201 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 1.247680 -0.468684 -0.451629 -0.452978 -1.219679 0.650946 0.749892 0.381188 0.351676 -0.956723 0.455344 -0.842079 0.526234 0.495555 0.302557 -0.681878 0.305148 -0.770535 0.394019 -0.739744 0.456308 0.279919 -0.781345 0.290547 0.467692 -0.764936 0.469400 0.306104 -0.00000 -4.8568 4.4814 0.9502 6.6764 -63.9261 -82.9818 -73.9382 15.0964 5.6707 -2.1109 9.6893 -9.3665 -0.3228 15.0964 5.6707 -2.1109 -79.4135 75.4389 18.8719 -31.2918 -37.1825 -0.6427 12.9397 -17.4764 -3.5427 3.8601 -1634.4594 -1114.2677 -740.3123 159.6780 104.3944 -6.7004 -11.0860 -18.8221 8.4823 -579.1595 -265.8936 -340.5253 -0.8001 24.5061 75.3078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF74water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6024559 RMSD=2.375e-09 Dipole=-0.902288,-1.8899491,-1.5854027 Quadrupole=0.8123444,-8.3874244,7.57508,-5.6976421,-9.2201143,-3.8425163 PG=C01 [X(B1F3H16O8)] 0 1.2461265567 1.1619422885 0.4611576891 0 2.0036507139 2.082950141 1.1845738131 0 0.0231798134 1.7567125992 0.0691112061 0 1.9485685987 0.7253648932 -0.6823918081 0 0.9958500213 -0.0273006981 1.3228260592 0 0.4276110014 0.1797650331 2.1499657219 0 0.5610823682 -0.862096148 0.8597079727 0 1.3184655179 0.0562031623 -2.2972338934 0 -1.0965859531 1.288468966 -1.402920525 0 -0.1255929051 -2.0510375545 0.3642376448 0 -1.0354021974 -1.7533333489 0.1365631866 0 -0.5197842266 0.5161105316 3.3125937175 0 -1.3940044202 0.6136258706 2.8558588198 0 0.2625551453 -2.403276206 -0.4714944782 0 -0.6156830351 -0.2391714007 3.9069817734 0 0.82892758 -0.4050017257 -2.9999383984 0 1.2459680475 -0.1394002741 -3.8296011993 0 -1.5596342035 0.7773278914 -2.0860390193 0 -0.8303040957 0.3201268131 -2.5501424473 0 -2.8265141648 0.8028215869 1.9218648486 0 -2.7691138863 0.1868599945 1.1576411285 0 -2.8029522067 1.685387578 1.5308605838 0 0.8943581021 -2.9761315653 -2.0067213702 0 1.8080696986 -3.2722872877 -1.9112351045 0 0.9490129895 -2.1111780966 -2.467149263 0 -2.5583178161 -0.9302914467 -0.2193870201 0 -2.2872890621 -0.3623315779 -0.981799228 0 -3.3278992205 -1.4340370311 -0.5124105744