Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 8h2O-BF3/ CONF231 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:.6755,-1.2765,-.0108;1.5716,-2.3239,.1371;-.6054,-1.753,-.2595;.6756,-.489,1.1497;1.1014,-.4677,-1.1977;2.062,-.0733,-1.1602;.453,.2747,-1.5307;-2.5518,2.3736,-.161;-1.1121,.3048,1.986;-.3846,1.342,-2.0754;-.1642,2.1497,-1.5966;3.4259,.4791,-1.0937;3.3465,1.4379,-1.0314;-1.3388,1.1835,-1.8709;3.7599,.1897,-.2091;-2.2231,2.8947,.5969;-2.9925,3.3809,.9092;-1.9856,.6565,2.191;-2.0339,1.4973,1.6872;-2.9491,1.084,-1.3855;-3.2008,.337,-.7851;-3.6641,1.1868,-2.0214;4.1688,-.4048,1.3385;4.0524,-1.3572,1.2505;3.4194,-.129,1.8777;-3.481,-.8014,.4315;-2.9827,-.3295,1.1385;-2.8939,-1.5196,.1746; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084078/Gau-18861.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084078/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF23 #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/ CONF231 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3863 1.389 1.4025 1.4982 1.039 1.0404 1.473 1.4619 0.9767 1.8222 0.9637 0.9645 0.9887 0.9642 0.9889 1.6849 1.7075 0.9623 1.7825 0.9814 1.7534 0.9909 0.9623 1.6895 0.9635 0.9635 0.9853 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 110.8523 109.6288 107.9738 109.9287 107.7903 110.635 116.051 117.4913 108.4719 107.1893 111.028 104.601 107.4331 104.0891 105.1354 104.6131 95.2846 106.4041 104.3604 100.5168 98.3726 86.7548 100.4671 122.0378 117.5057 120.8996 106.9842 103.4418 102.7853 103.8891 96.3212 102.0866 103.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 18 6 7 8 14 15 19 21 27 6 7 8 14 15 19 21 27 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 26 11 9 1 1 1 5 1 1 11 9 1 1 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.3413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.9244 167.3888 181.3063 173.5 176.9636 175.8749 175.7769 179.479 178.3029 175.0242 172.224 179.7121 187.1227 171.3104 188.0953 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 27 9 27 14 21 22 14 21 22 21 28 21 28 27 28 27 28 27 28 -58.2107 171.1014 -178.02 51.2921 61.7586 -68.9292 88.327 -26.2051 -46.2992 -160.8312 -112.7063 -1.6123 22.0512 133.1452 101.3875 2.701 -134.2549 -12.0369 -110.7235 112.3206 57.1268 -49.9241 168.9287 61.8778 86.0907 -15.7166 -167.7947 90.3979 156.7129 -86.1168 31.2664 -96.7615 20.4088 137.792 -86.5228 16.1143 19.1053 121.7424 -19.9019 -124.872 68.8319 -36.1382 -147.4784 107.5515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 912.9360901089 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= 2.12D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 92 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00086 0.00118 0.00182 0.00289 0.00331 0.00525 0.00549 0.00683 0.00752 0.00806 0.01095 0.01181 0.01354 0.01600 0.02081 0.02203 0.02638 0.02909 0.03427 0.03644 0.04036 0.04449 0.04601 0.04898 0.05168 0.05284 0.05420 0.05638 0.05673 0.06090 0.06498 0.06773 0.06906 0.07071 0.07454 0.07597 0.08294 0.08334 0.08514 0.09010 0.09172 0.10095 0.10303 0.10718 0.11069 0.12235 0.12883 0.13292 0.14063 0.15887 0.19749 0.22956 0.24263 0.26372 0.28168 0.36325 0.39442 0.40923 0.43587 0.46499 0.47833 0.48944 0.49497 0.49985 0.51128 0.52106 0.53505 0.54430 0.54538 0.54930 0.55021 0.55496 0.55798 0.58687 0.71370 0.90887 2.90881 -2.45810892e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.62902 2.64964 2.69455 2.81916 1.94288 1.94731 2.88840 2.85741 1.84937 3.47163 1.83061 1.82652 1.86437 1.82563 1.86493 3.29332 3.33129 1.82389 3.43821 1.85467 3.44974 1.86653 1.82329 3.32188 1.82504 1.83454 1.85770 1.83197 1.94758 1.90812 1.89242 1.90857 1.88606 1.92096 1.99756 2.02063 1.89847 1.90189 1.97488 1.83009 1.93771 1.77562 1.84982 1.83910 1.68473 1.92605 1.83791 1.63133 1.72800 1.42549 1.81414 2.25481 1.90645 2.14053 1.86937 1.95083 1.70298 1.83204 1.66653 1.74399 1.80555 3.17397 3.20057 2.83936 3.15407 2.90457 3.12702 2.99740 2.98323 3.07716 3.10565 3.11222 3.01073 3.16324 3.27296 2.95856 3.28286 -0.96042 3.09318 -3.07408 0.97952 1.12600 -1.10359 1.51550 -0.52860 -0.77191 -2.81601 -2.56927 -0.61043 -0.29028 1.66855 2.00009 0.23526 -2.00530 -0.03379 -1.79862 2.24401 2.00543 0.12845 -2.28970 2.11651 1.46556 -0.19031 -2.93206 1.69525 2.81241 -1.59195 0.63627 -1.53069 0.34814 2.57636 -1.64058 0.10601 0.20044 1.94703 -0.22789 -2.04034 1.22433 -0.58812 -2.67418 1.79656 0.00002 0.00002 -0.00005 -0.00007 0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00009 -0.00005 0.00005 -0.00000 0.00002 0.00015 -0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00002 0.00006 -0.00006 -0.00001 -0.00005 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00015 0.00008 0.00016 -0.00001 0.00002 0.00005 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00008 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00007 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00008 -0.00009 -0.00010 -0.00011 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00009 0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00008 -0.00009 -0.00010 -0.00011 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 0.00008 0.00009 0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 2.62902 2.64964 2.69455 2.81916 1.94288 1.94731 2.88840 2.85743 1.84937 3.47159 1.83061 1.82652 1.86437 1.82562 1.86493 3.29332 3.33130 1.82389 3.43821 1.85467 3.44973 1.86653 1.82329 3.32190 1.82504 1.83453 1.85770 1.83197 1.94758 1.90813 1.89242 1.90856 1.88607 1.92095 1.99756 2.02062 1.89846 1.90190 1.97487 1.83009 1.93772 1.77560 1.84982 1.83909 1.68472 1.92606 1.83792 1.63130 1.72800 1.42551 1.81413 2.25479 1.90649 2.14051 1.86937 1.95080 1.70297 1.83204 1.66653 1.74396 1.80555 3.17397 3.20057 2.83939 3.15404 2.90463 3.12707 2.99740 2.98322 3.07713 3.10565 3.11217 3.01074 3.16326 3.27295 2.95859 3.28289 -0.96042 3.09319 -3.07408 0.97953 1.12600 -1.10357 1.51552 -0.52858 -0.77188 -2.81598 -2.56935 -0.61052 -0.29038 1.66844 2.00008 0.23526 -2.00531 -0.03380 -1.79862 2.24399 2.00550 0.12853 -2.28961 2.11660 1.46549 -0.19037 -2.93214 1.69519 2.81239 -1.59191 0.63625 -1.53070 0.34817 2.57634 -1.64061 0.10595 0.20042 1.94698 -0.22788 -2.04034 1.22436 -0.58809 -2.67414 1.79658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000040 0.000414 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.629477e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3912 1.4021 1.4259 1.4918 1.0281 1.0305 1.5285 1.5121 0.9786 1.8371 0.9687 0.9666 0.9866 0.9661 0.9869 1.7427 1.7628 0.9652 1.8194 0.9814 1.8255 0.9877 0.9648 1.7579 0.9658 0.9708 0.9831 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 111.5881 109.3272 108.4278 109.3528 108.0633 110.0629 114.452 115.7733 108.7741 108.9704 113.1522 104.8563 111.0225 101.7354 105.987 105.3724 96.528 110.3546 105.3044 93.4681 99.007 81.6747 103.9425 129.1909 109.2316 122.6432 107.1073 111.7744 97.5738 104.9682 95.4849 99.9233 103.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 6 7 8 14 15 19 21 27 6 7 8 14 15 19 21 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 11 9 1 1 1 5 1 1 11 9 1 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.8551 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 183.3789 162.6831 180.7148 166.4198 179.165 171.7382 170.9267 176.3083 177.9404 178.3169 172.5024 181.2406 187.5271 169.5131 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 27 9 27 14 21 22 14 21 22 21 28 21 28 27 28 27 28 27 -55.0278 177.2263 -176.1316 56.1224 64.5151 -63.2308 86.8315 -30.2866 -44.2271 -161.3452 -147.2081 -34.9752 -16.6318 95.6011 114.5965 13.4795 -114.895 -1.9361 -103.0532 128.5724 114.9025 7.3598 -131.1903 121.267 83.9704 -10.9041 -167.9947 97.1308 161.1391 -91.2121 36.4558 -87.702 19.9469 147.6147 -93.9985 6.0739 11.4844 111.5568 -13.0569 -116.9027 70.149 -33.6967 -153.2191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0274904600 PCM SMD-Coulomb. 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-2649.5545 -867.1280 -699.9309 -411.6305 -83.5155 -13.0432 46.0034 34.0651 31.5180 -625.4883 -540.5328 -296.7839 8.9895 61.0752 -48.9449 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:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; 0.000000 1.391217 0.000000 1.402127 2.310166 0.000000 1.425894 2.298203 2.307421 0.000000 1.491834 2.339487 2.342797 2.391280 0.000000 2.133631 2.599661 3.267269 2.717104 1.028126 0.000000 2.150423 3.273037 2.626402 2.726853 1.030474 1.673580 0.000000 5.126800 6.512951 4.881053 4.711072 4.917278 5.460272 4.030461 0.000000 3.100742 4.202047 3.353956 1.948479 3.723305 4.119231 3.508505 3.388719 0.000000 3.500974 4.739951 3.638066 3.769994 2.541089 3.009908 1.512075 2.985969 3.807875 0.000000 3.886348 5.129894 4.212536 3.823065 2.998916 3.240610 2.042255 2.693648 3.575681 0.966554 0.000000 3.410070 3.485327 4.693083 3.651034 2.555210 1.528477 3.068104 6.500461 5.006664 4.142036 4.116457 0.000000 4.113994 4.374931 5.318149 4.267006 3.055590 2.080622 3.290357 6.423605 5.345883 4.049948 3.896884 0.966079 0.000000 3.721751 5.048809 3.510399 3.940987 3.084490 3.746448 2.105417 2.342005 3.667793 0.986583 1.548084 4.995494 4.981884 0.000000 3.394173 3.457120 4.761506 3.268794 2.901276 1.980852 3.407687 6.448654 4.558942 4.466257 4.299847 0.986879 1.559619 5.244429 0.000000 5.353003 6.702524 5.321064 4.709526 5.161362 5.555913 4.325051 0.978644 3.207989 3.373801 2.816931 6.414814 6.287344 2.964153 6.248891 0.000000 6.235246 7.579786 6.127722 5.527936 6.113218 6.515113 5.280479 1.545982 3.863206 4.289406 3.741540 7.347130 7.200147 3.809586 7.143377 0.965160 0.000000 3.960205 5.095158 3.979114 2.889836 4.550466 5.001609 4.202066 3.026377 0.968716 4.217916 3.932666 5.907072 6.176620 3.896857 5.467407 2.795414 3.258599 0.000000 4.309835 5.560757 4.332699 3.375422 4.591784 5.021088 4.043170 2.161690 1.550335 3.727879 3.323115 5.915920 6.039890 3.378129 5.561341 1.819423 2.337399 0.981447 0.000000 4.644999 5.995489 3.987694 4.708532 4.463637 5.260087 3.621555 1.837107 3.921536 2.724573 3.051607 6.580855 6.643231 1.742748 6.714280 2.786410 3.310572 3.764161 3.251618 0.000000 4.253320 5.563219 3.429708 4.274932 4.390418 5.260743 3.712997 2.285825 3.487137 3.190758 3.547496 6.640976 6.837457 2.268649 6.694080 3.121103 3.622031 3.306892 3.033113 0.987727 0.000000 5.378727 6.682700 4.581351 5.578694 5.151947 5.984025 4.317135 2.558518 4.857192 3.367456 3.789742 7.336899 7.379887 2.404597 7.545039 3.537109 3.912310 4.660877 4.157279 0.964842 1.570732 0.000000 3.653077 3.729408 4.969518 2.877028 3.798313 3.201585 4.243080 6.446041 3.873697 5.215360 4.899074 2.731829 3.206273 5.793212 1.762844 6.086385 6.871836 4.732611 5.026864 6.962834 6.778912 7.881370 0.000000 4.073666 3.833434 5.390305 3.374203 4.398582 3.803201 4.983172 7.314717 4.524216 6.070981 5.817442 3.236239 3.822042 6.630492 2.302917 6.969164 7.736230 5.381178 5.789824 7.758881 7.501024 8.669961 0.965771 0.000000 2.863245 3.083686 4.108605 1.938656 3.271796 2.917768 3.718137 5.841798 3.055491 4.742149 4.513945 2.941817 3.522986 5.201653 2.121599 5.562674 6.357231 3.958753 4.348309 6.242972 5.970990 7.160444 0.970794 1.536057 0.000000 3.835361 4.957313 2.877050 3.679562 4.559917 5.441913 4.228839 3.485567 2.965593 4.278707 4.588447 6.805685 7.210183 3.565180 6.688515 4.024807 4.474720 2.794233 3.070420 2.729892 1.757861 3.260932 6.439026 6.996135 5.516939 0.000000 3.743275 4.907949 3.116782 3.234259 4.480772 5.241602 4.135917 3.124980 2.117758 4.175816 4.286150 6.480586 6.853245 3.562338 6.246843 3.448599 3.898140 1.825524 2.203807 2.923082 2.094474 3.643559 5.818366 6.401044 4.917078 0.983055 0.000000 3.020071 4.075222 1.941032 3.113026 3.845592 4.765297 3.673775 3.946065 2.950374 4.022266 4.452152 6.169877 6.655342 3.450417 6.102818 4.476777 5.072863 3.092178 3.449897 3.036948 2.148773 3.592187 5.968529 6.474962 5.034970 0.969435 1.532821 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1893,-1.1715,-.143;2.4149,-1.8178,-.0176;.1489,-2.0804,-.3824;.9152,-.4436,1.0521;1.2649,-.2384,-1.3045;2.0405,.4351,-1.2597;.3969,.2699,-1.5282;-3.2167,1.4495,-.1882;-.7164,.3161,1.7987;-.825,1.063,-1.9336;-.8571,1.8779,-1.4148;3.219,1.3955,-1.102;3.0207,2.2551,-1.4957;-1.6725,.6005,-1.7308;3.2311,1.5399,-.1258;-2.9617,2.1584,.4364;-3.7876,2.4541,.8389;-1.608,.4246,2.1615;-2.0401,1.0958,1.5905;-3.1948,-.0735,-1.2153;-3.0265,-.7971,-.5645;-3.8569,-.3992,-1.8369;2.9713,1.4878,1.617;3.7289,1.1088,2.081;2.2972,.7893,1.6251;-2.4821,-1.8251,.7535;-2.2401,-1.0863,1.3551;-1.6282,-2.115,.3975; 0.7003766 0.3740816 0.3494995 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.88D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.07692600e+00 2.77996607e+00 8.76015849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001492813 0.004847248 -0.005402573 0.007529596 -0.006968347 0.000846326 -0.010144883 -0.002415203 -0.002142182 -0.001220438 0.006279404 0.006858723 0.001078173 0.000536151 -0.001381422 -0.004252354 -0.002279636 0.000805334 0.002009914 -0.003519941 0.002017531 -0.000584827 -0.001803395 -0.002945350 0.005129515 -0.002469069 -0.001122844 -0.000727926 0.001079107 -0.001792520 0.000774787 0.002174456 0.000507546 0.002406922 0.000008510 -0.001237231 0.000313889 0.002558489 -0.000615096 -0.001039781 0.000156954 0.000259254 0.000683261 -0.000100360 0.000554597 0.002481478 0.000477534 0.000903536 -0.002165835 0.002274164 0.001361208 -0.002190194 -0.000136184 0.002482769 -0.000111582 0.001841748 -0.000646304 0.000859135 0.000892610 0.000431573 -0.000785845 -0.000066413 0.000023783 -0.001817444 0.000327638 -0.001882364 0.002310006 0.001276761 -0.000502746 0.000328435 -0.003843734 -0.000420731 -0.002744756 0.001440811 0.002517256 -0.002851793 0.000199760 0.000420078 0.000597751 0.000679619 0.001140459 0.002641981 -0.003448683 -0.001038611 0.010144883 0.002660042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.553717993499 -936.553718148795 -0.000000155296 -936.553718149598 -0.000000000803 -936.553718150327 -0.000000000729 -936.553718150364 -0.000000000037 -936.553718150 5 9.334976866529e+02 -4.072727637240e+03 1.276248551258e+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) PT62163.700S Fri May 5 12:01:22 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 0.949646 -0.431873 -0.426781 -0.404829 -0.970594 0.588789 0.629045 0.405711 0.323866 -0.758071 0.321872 -0.754198 0.326238 0.458200 0.442211 -0.728750 0.322703 -0.731828 0.411172 -0.786617 0.424086 0.347180 -0.574060 0.301160 0.301938 -0.681877 0.380683 0.314976 -0.00000 -24.66089 -24.65819 -24.65209 -19.16770 -19.13850 -19.13822 -19.13597 -19.13275 -19.12671 -19.12148 -19.11947 -6.87654 -1.21467 -1.17208 -1.16875 -1.06807 -1.03275 -1.02956 -1.02115 -1.01626 -1.01327 -1.01031 -0.99795 -0.60053 -0.58731 -0.55219 -0.54925 -0.54585 -0.54097 -0.53723 -0.53474 -0.53140 -0.52349 -0.51195 -0.50407 -0.44727 -0.43767 -0.43346 -0.42844 -0.41922 -0.41608 -0.41033 -0.40256 -0.39836 -0.39506 -0.39258 -0.38104 -0.37977 -0.37473 -0.33930 -0.33776 -0.33316 -0.33278 -0.32554 -0.32428 -0.31691 -0.00674 0.01633 0.02566 0.03135 0.05643 0.06417 0.07444 0.08194 0.09049 0.10616 0.10950 0.12454 0.12943 0.13137 0.13517 0.14626 0.15237 0.15864 0.16158 0.16485 0.17167 0.17509 0.17833 0.18077 0.18728 0.19449 0.20511 0.20707 0.20922 0.21745 0.22280 0.23145 0.23472 0.23838 0.24183 0.25195 0.25598 0.26009 0.26260 0.26692 0.27202 0.27443 0.27507 0.28107 0.28577 0.28859 0.29907 0.30303 0.31132 0.31774 0.32274 0.32969 0.34801 0.34872 0.35811 0.36692 0.38170 0.38348 0.39506 0.41144 0.43355 0.44800 0.46414 0.47084 0.48360 0.49705 0.50736 0.51751 0.51913 0.52245 0.53805 0.54329 0.54702 0.55237 0.56591 0.57634 0.58299 0.59698 0.60522 0.61647 0.64018 0.64188 0.65440 0.66268 0.67620 0.69206 0.70467 0.75394 0.93097 0.93763 0.94939 0.95806 0.96381 0.97016 0.97473 0.98887 1.00070 1.00862 1.01064 1.01645 1.03767 1.04269 1.05203 1.06128 1.06762 1.07001 1.08565 1.09778 1.10269 1.10488 1.12109 1.13582 1.14767 1.16652 1.21591 1.23906 1.25698 1.26498 1.26856 1.29038 1.29712 1.30556 1.31723 1.31961 1.32689 1.33608 1.34154 1.35880 1.36142 1.37084 1.38691 1.39089 1.40039 1.40796 1.41382 1.42438 1.43391 1.45003 1.46142 1.46899 1.47170 1.49886 1.50913 1.52128 1.52750 1.54251 1.55936 1.57307 1.58593 1.60262 1.61662 1.62375 1.63578 1.65431 1.66310 1.71342 1.72662 1.73693 1.74038 1.75248 1.76874 1.79555 1.80420 1.85164 1.86582 1.96648 2.00267 2.01157 2.02402 2.02993 2.03804 2.05324 2.06319 2.10406 2.17699 2.19630 2.20497 2.21445 2.26863 2.29277 2.30176 2.34312 2.36012 2.36766 2.39079 2.39893 2.41039 2.46815 2.54216 2.58939 2.59849 2.61936 2.63205 2.67947 2.69231 2.71820 2.72754 2.73401 2.74087 2.76308 2.78351 2.82687 2.85152 2.89030 3.07594 3.08059 3.08917 3.09395 3.10654 3.11523 3.13286 3.14040 3.14245 3.15945 3.16577 3.16712 3.20215 3.20861 3.23398 3.26663 3.29043 3.29467 3.31534 3.32714 3.33578 3.34542 3.36603 3.45749 3.62190 3.67105 3.69880 3.70048 3.70601 3.72780 3.74986 3.77012 3.78496 3.79743 3.80176 3.81416 3.83125 3.83756 3.87719 3.88810 3.89574 3.90505 3.91454 3.91785 3.92963 3.93476 3.94325 3.95692 3.96968 4.07903 4.23401 4.25238 4.38032 4.64649 4.65727 4.97894 4.99340 5.00154 5.01062 5.01459 5.04364 5.05501 5.08550 5.34398 5.35611 5.37307 5.39703 5.41812 5.46407 5.48335 5.54810 5.61483 5.62335 5.64631 5.66449 5.67780 5.69288 5.71010 5.77847 6.31961 6.32290 6.35743 6.39035 6.41786 6.45966 6.55378 6.63619 6.65059 14.54314 49.86251 49.87794 49.88822 49.90536 49.90928 49.93588 49.94175 49.96483 66.82537 66.83143 66.84560 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 0.975940 -0.409550 -0.425215 -0.442631 -0.894986 0.570303 0.609148 0.393689 0.317773 -0.741359 0.323072 -0.726481 0.326630 0.441548 0.424600 -0.730997 0.330164 -0.726329 0.411048 -0.785816 0.419384 0.360769 -0.648656 0.323022 0.316221 -0.712696 0.364047 0.337357 -0.00000 -9.46009067e-01 2.78692926e+00 -1.26749973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4045 7.0837 -3.2217 8.1449 -56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746 16.7722 -8.6187 -8.1536 2.9465 15.6285 -2.2746 -76.5096 35.0764 -15.5632 2.4396 63.4017 -1.0721 16.4821 -2.7588 -20.2146 -30.9686 -1863.4830 -949.7900 -852.3729 -86.7371 269.2424 -5.0955 -34.4205 108.8276 -3.4743 -527.5359 -412.1292 -282.3942 66.6317 -42.4881 14.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5537182 4.399E-9 2.557E-5 11.0109523,-4.4219749,-6.5889774,-5.362105,10.3304496,-5.6342977 C01 [X(B1F3H16O8)] 0.1143142 3.0541366 -0.9631434 0.000030974 0.000017367 -0.000002535 0.000011471 -0.000019539 -0.000014823 -0.000009380 -0.000017753 -0.000018032 0.000020142 0.000014429 -0.000064687 -0.000012635 -0.000009315 0.000045428 0.000059298 0.000011981 0.000037305 -0.000014924 0.000005609 -0.000011233 -0.000011211 -0.000053530 -0.000017862 0.000006205 -0.000000789 0.000016660 0.000073583 -0.000003031 0.000027257 -0.000028233 0.000014424 -0.000014833 -0.000053402 0.000021269 0.000006684 0.000019258 -0.000014947 0.000004684 -0.000046105 -0.000000381 -0.000002582 0.000002525 -0.000014040 -0.000008622 -0.000001301 0.000053332 -0.000010792 -0.000001215 -0.000009233 0.000020592 -0.000020399 -0.000005119 -0.000004951 -0.000032501 -0.000002894 0.000003984 0.000068908 0.000013451 0.000008107 -0.000017130 0.000002077 -0.000019353 -0.000029627 -0.000011514 -0.000011067 0.000008871 0.000049098 0.000054712 0.000020195 -0.000001430 -0.000014877 -0.000036073 -0.000024362 -0.000026021 -0.000002018 -0.000020371 0.000021045 0.000001870 0.000008378 0.000017430 -0.000007144 -0.000003170 -0.000021617 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:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 8h2O-BF3/ CONF231 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:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; Optimization 8h2O-BF3/ CONF231 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/CONF231/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 14 15 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3912 1.4021 1.4259 1.4918 1.0281 1.0305 1.5285 1.5121 0.9786 1.8371 0.9687 0.9666 0.9866 0.9661 0.9869 1.7427 1.7628 0.9652 1.8194 0.9814 1.8255 0.9877 0.9648 1.7579 0.9658 0.9708 0.9831 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 8 8 8 14 14 21 15 15 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 14 21 22 21 22 22 24 25 25 27 28 28 111.5881 109.3272 108.4278 109.3528 108.0633 110.0629 114.452 115.7733 108.7741 108.9704 113.1522 104.8563 111.0225 101.7354 105.987 105.3724 96.528 110.3546 105.3044 93.4681 99.007 81.6747 103.9425 129.1909 109.2316 122.6432 107.1073 111.7744 97.5738 104.9682 95.4849 99.9233 103.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 12 16 20 18 5 5 16 10 12 16 20 18 6 7 8 14 15 19 21 27 6 7 8 14 15 19 21 27 12 10 20 20 23 18 26 26 12 10 20 20 23 18 26 26 11 9 1 1 1 5 1 1 11 9 1 1 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.8551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3789 162.6831 180.7148 166.4198 179.165 171.7382 170.9267 176.3083 177.9404 178.3169 172.5024 181.2406 187.5271 169.5131 188.0939 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 13 13 8 8 17 17 17 17 17 19 19 19 9 9 19 19 8 8 14 14 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 21 22 8 21 22 24 25 24 25 9 27 9 27 14 21 22 14 21 22 21 28 21 28 27 28 27 28 27 28 -55.0278 177.2263 -176.1316 56.1224 64.5151 -63.2308 86.8315 -30.2866 -44.2271 -161.3452 -147.2081 -34.9752 -16.6318 95.6011 114.5965 13.4795 -114.895 -1.9361 -103.0532 128.5724 114.9025 7.3598 -131.1903 121.267 83.9704 -10.9041 -167.9947 97.1308 161.1391 -91.2121 36.4558 -87.702 19.9469 147.6147 -93.9985 6.0739 11.4844 111.5568 -13.0569 -116.9027 70.149 -33.6967 -153.2191 102.9352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00047 0.00036 0.00068 0.00094 0.00148 0.00223 0.00251 0.00385 0.00445 0.00514 0.00562 0.00672 0.00725 0.00769 0.00867 0.00932 0.00964 0.01032 0.01074 0.01098 0.01220 0.01268 0.01340 0.01472 0.01564 0.01662 0.01758 0.01851 0.01933 0.02051 0.02080 0.02179 0.02379 0.02513 0.02814 0.02934 0.03048 0.03207 0.03528 0.03732 0.04227 0.04784 0.05531 0.06158 0.06414 0.06810 0.07033 0.07665 0.08100 0.08183 0.08579 0.10021 0.14444 0.17933 0.18682 0.19360 0.26809 0.28921 0.32636 0.33931 0.34901 0.39346 0.42888 0.44376 0.44762 0.45254 0.45968 0.47476 0.49594 0.50406 0.50663 0.52240 0.52322 0.52470 0.52631 0.52867 0.57852 1.44736 Angle between quadratic step and forces= 81.64 degrees. 1 2 3 0.01056721 0.00004022 0.00000000 0.00002750 0.00000663 0.00000663 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.62902 2.64964 2.69455 2.81916 1.94288 1.94731 2.88840 2.85741 1.84937 3.47163 1.83061 1.82652 1.86437 1.82563 1.86493 3.29332 3.33129 1.82389 3.43821 1.85467 3.44974 1.86653 1.82329 3.32188 1.82504 1.83454 1.85770 1.83197 1.94758 1.90812 1.89242 1.90857 1.88606 1.92096 1.99756 2.02063 1.89847 1.90189 1.97488 1.83009 1.93771 1.77562 1.84982 1.83910 1.68473 1.92605 1.83791 1.63133 1.72800 1.42549 1.81414 2.25481 1.90645 2.14053 1.86937 1.95083 1.70298 1.83204 1.66653 1.74399 1.80555 3.17397 3.20057 2.83936 3.15407 2.90457 3.12702 2.99740 2.98323 3.07716 3.10565 3.11222 3.01073 3.16324 3.27296 2.95856 3.28286 -0.96042 3.09318 -3.07408 0.97952 1.12600 -1.10359 1.51550 -0.52860 -0.77191 -2.81601 -2.56927 -0.61043 -0.29028 1.66855 2.00009 0.23526 -2.00530 -0.03379 -1.79862 2.24401 2.00543 0.12845 -2.28970 2.11651 1.46556 -0.19031 -2.93206 1.69525 2.81241 -1.59195 0.63627 -1.53069 0.34814 2.57636 -1.64058 0.10601 0.20044 1.94703 -0.22789 -2.04034 1.22433 -0.58812 -2.67418 1.79656 0.00002 0.00002 -0.00005 -0.00007 0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00009 -0.00005 0.00005 -0.00000 0.00002 0.00015 -0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00002 0.00006 -0.00006 -0.00001 -0.00005 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00015 0.00008 0.00016 -0.00001 0.00002 0.00005 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00007 0.00008 0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00007 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00026 -0.00022 -0.00022 0.00058 -0.00010 -0.00234 0.00040 0.00032 -0.00378 -0.00010 -0.00004 -0.00002 -0.00003 -0.00005 0.00051 0.00063 0.00002 0.00121 0.00000 0.00104 -0.00009 0.00007 0.00151 0.00002 0.00017 -0.00004 0.00007 -0.00021 0.00031 0.00031 -0.00008 0.00019 -0.00053 -0.00023 -0.00101 0.00108 0.00210 -0.00099 -0.00011 0.00207 0.00154 0.00030 -0.00010 -0.00256 -0.00376 -0.00001 -0.00054 -0.00034 0.00163 -0.00165 -0.00724 0.00323 0.00498 -0.00031 -0.00448 -0.00381 0.00006 0.00001 -0.00472 0.00060 0.00198 -0.00144 0.00408 0.00033 -0.00117 -0.00039 -0.00072 0.00125 0.00002 0.00267 0.00054 -0.00113 -0.00129 -0.00046 0.00027 0.00100 -0.00409 -0.00449 -0.00412 -0.00452 -0.00383 -0.00423 0.00908 0.00873 0.00859 0.00825 -0.01006 -0.00776 -0.01024 -0.00794 0.00160 0.00336 -0.00487 -0.00001 0.00176 -0.00648 0.00678 0.00950 0.01005 0.01277 -0.00509 -0.00445 -0.00694 -0.00631 0.00543 0.00916 -0.00088 0.00068 0.00442 -0.00562 0.00272 -0.00216 0.00267 -0.00221 -0.00331 -0.00361 -0.00160 -0.00191 0.00739 0.00709 0.00009 0.00026 -0.00022 -0.00022 0.00058 -0.00010 -0.00234 0.00040 0.00032 -0.00378 -0.00010 -0.00004 -0.00002 -0.00003 -0.00005 0.00051 0.00063 0.00002 0.00121 0.00000 0.00103 -0.00009 0.00007 0.00152 0.00002 0.00017 -0.00005 0.00007 -0.00021 0.00031 0.00031 -0.00008 0.00019 -0.00053 -0.00022 -0.00101 0.00108 0.00210 -0.00099 -0.00010 0.00206 0.00154 0.00030 -0.00011 -0.00256 -0.00376 -0.00001 -0.00054 -0.00034 0.00164 -0.00167 -0.00725 0.00322 0.00499 -0.00036 -0.00448 -0.00382 0.00004 0.00001 -0.00472 0.00060 0.00198 -0.00144 0.00409 0.00033 -0.00117 -0.00039 -0.00071 0.00125 0.00001 0.00267 0.00053 -0.00113 -0.00129 -0.00046 0.00028 0.00100 -0.00409 -0.00449 -0.00412 -0.00452 -0.00383 -0.00423 0.00907 0.00873 0.00859 0.00825 -0.01007 -0.00776 -0.01024 -0.00793 0.00160 0.00337 -0.00487 -0.00001 0.00176 -0.00648 0.00679 0.00950 0.01006 0.01277 -0.00509 -0.00445 -0.00694 -0.00630 0.00542 0.00915 -0.00086 0.00068 0.00442 -0.00560 0.00272 -0.00216 0.00267 -0.00221 -0.00331 -0.00361 -0.00160 -0.00191 0.00740 0.00709 2.62911 2.64989 2.69433 2.81894 1.94345 1.94721 2.88607 2.85781 1.84969 3.46785 1.83051 1.82648 1.86436 1.82559 1.86488 3.29382 3.33192 1.82390 3.43942 1.85467 3.45077 1.86644 1.82336 3.32339 1.82506 1.83471 1.85766 1.83204 1.94737 1.90843 1.89273 1.90849 1.88625 1.92043 1.99734 2.01961 1.89955 1.90400 1.97389 1.82998 1.93977 1.77716 1.85012 1.83899 1.68217 1.92229 1.83790 1.63078 1.72766 1.42713 1.81247 2.24756 1.90967 2.14551 1.86901 1.94635 1.69917 1.83208 1.66653 1.73927 1.80615 3.17595 3.19913 2.84344 3.15439 2.90341 3.12663 2.99668 2.98448 3.07718 3.10832 3.11275 3.00961 3.16195 3.27250 2.95884 3.28386 -0.96450 3.08869 -3.07819 0.97500 1.12217 -1.10782 1.52457 -0.51987 -0.76331 -2.80775 -2.57933 -0.61819 -0.30052 1.66062 2.00168 0.23863 -2.01017 -0.03380 -1.79685 2.23753 2.01222 0.13795 -2.27964 2.12928 1.46047 -0.19477 -2.93900 1.68895 2.81783 -1.58280 0.63541 -1.53000 0.35256 2.57077 -1.63786 0.10385 0.20311 1.94483 -0.23119 -2.04395 1.22273 -0.59003 -2.66678 1.80365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000040 0.034187 0.010573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536328e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 926.4443199071 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) -0.0285134775 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391217 0.000000 1.402127 2.310166 0.000000 1.425894 2.298203 2.307421 0.000000 1.491834 2.339487 2.342797 2.391280 0.000000 2.133631 2.599661 3.267269 2.717104 1.028126 0.000000 2.150423 3.273037 2.626402 2.726853 1.030474 1.673580 0.000000 5.126800 6.512951 4.881053 4.711072 4.917278 5.460272 4.030461 0.000000 3.100742 4.202047 3.353956 1.948479 3.723305 4.119231 3.508505 3.388719 0.000000 3.500974 4.739951 3.638066 3.769994 2.541089 3.009908 1.512075 2.985969 3.807875 0.000000 3.886348 5.129894 4.212536 3.823065 2.998916 3.240610 2.042255 2.693648 3.575681 0.966554 0.000000 3.410070 3.485327 4.693083 3.651034 2.555210 1.528477 3.068104 6.500461 5.006664 4.142036 4.116457 0.000000 4.113994 4.374931 5.318149 4.267006 3.055590 2.080622 3.290357 6.423605 5.345883 4.049948 3.896884 0.966079 0.000000 3.721751 5.048809 3.510399 3.940987 3.084490 3.746448 2.105417 2.342005 3.667793 0.986583 1.548084 4.995494 4.981884 0.000000 3.394173 3.457120 4.761506 3.268794 2.901276 1.980852 3.407687 6.448654 4.558942 4.466257 4.299847 0.986879 1.559619 5.244429 0.000000 5.353003 6.702524 5.321064 4.709526 5.161362 5.555913 4.325051 0.978644 3.207989 3.373801 2.816931 6.414814 6.287344 2.964153 6.248891 0.000000 6.235246 7.579786 6.127722 5.527936 6.113218 6.515113 5.280479 1.545982 3.863206 4.289406 3.741540 7.347130 7.200147 3.809586 7.143377 0.965160 0.000000 3.960205 5.095158 3.979114 2.889836 4.550466 5.001609 4.202066 3.026377 0.968716 4.217916 3.932666 5.907072 6.176620 3.896857 5.467407 2.795414 3.258599 0.000000 4.309835 5.560757 4.332699 3.375422 4.591784 5.021088 4.043170 2.161690 1.550335 3.727879 3.323115 5.915920 6.039890 3.378129 5.561341 1.819423 2.337399 0.981447 0.000000 4.644999 5.995489 3.987694 4.708532 4.463637 5.260087 3.621555 1.837107 3.921536 2.724573 3.051607 6.580855 6.643231 1.742748 6.714280 2.786410 3.310572 3.764161 3.251618 0.000000 4.253320 5.563219 3.429708 4.274932 4.390418 5.260743 3.712997 2.285825 3.487137 3.190758 3.547496 6.640976 6.837457 2.268649 6.694080 3.121103 3.622031 3.306892 3.033113 0.987727 0.000000 5.378727 6.682700 4.581351 5.578694 5.151947 5.984025 4.317135 2.558518 4.857192 3.367456 3.789742 7.336899 7.379887 2.404597 7.545039 3.537109 3.912310 4.660877 4.157279 0.964842 1.570732 0.000000 3.653077 3.729408 4.969518 2.877028 3.798313 3.201585 4.243080 6.446041 3.873697 5.215360 4.899074 2.731829 3.206273 5.793212 1.762844 6.086385 6.871836 4.732611 5.026864 6.962834 6.778912 7.881370 0.000000 4.073666 3.833434 5.390305 3.374203 4.398582 3.803201 4.983172 7.314717 4.524216 6.070981 5.817442 3.236239 3.822042 6.630492 2.302917 6.969164 7.736230 5.381178 5.789824 7.758881 7.501024 8.669961 0.965771 0.000000 2.863245 3.083686 4.108605 1.938656 3.271796 2.917768 3.718137 5.841798 3.055491 4.742149 4.513945 2.941817 3.522986 5.201653 2.121599 5.562674 6.357231 3.958753 4.348309 6.242972 5.970990 7.160444 0.970794 1.536057 0.000000 3.835361 4.957313 2.877050 3.679562 4.559917 5.441913 4.228839 3.485567 2.965593 4.278707 4.588447 6.805685 7.210183 3.565180 6.688515 4.024807 4.474720 2.794233 3.070420 2.729892 1.757861 3.260932 6.439026 6.996135 5.516939 0.000000 3.743275 4.907949 3.116782 3.234259 4.480772 5.241602 4.135917 3.124980 2.117758 4.175816 4.286150 6.480586 6.853245 3.562338 6.246843 3.448599 3.898140 1.825524 2.203807 2.923082 2.094474 3.643559 5.818366 6.401044 4.917078 0.983055 0.000000 3.020071 4.075222 1.941032 3.113026 3.845592 4.765297 3.673775 3.946065 2.950374 4.022266 4.452152 6.169877 6.655342 3.450417 6.102818 4.476777 5.072863 3.092178 3.449897 3.036948 2.148773 3.592187 5.968529 6.474962 5.034970 0.969435 1.532821 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1893,-1.1715,-.143;2.4149,-1.8178,-.0176;.1489,-2.0804,-.3824;.9152,-.4436,1.0521;1.2649,-.2384,-1.3045;2.0405,.4351,-1.2597;.3969,.2699,-1.5282;-3.2167,1.4495,-.1882;-.7164,.3161,1.7987;-.825,1.063,-1.9336;-.8571,1.8779,-1.4148;3.219,1.3955,-1.102;3.0207,2.2551,-1.4957;-1.6725,.6005,-1.7308;3.2311,1.5399,-.1258;-2.9617,2.1584,.4364;-3.7876,2.4541,.8389;-1.608,.4246,2.1615;-2.0401,1.0958,1.5905;-3.1948,-.0735,-1.2153;-3.0265,-.7971,-.5645;-3.8569,-.3992,-1.8369;2.9713,1.4878,1.617;3.7289,1.1088,2.081;2.2972,.7893,1.6251;-2.4821,-1.8251,.7535;-2.2401,-1.0863,1.3551;-1.6282,-2.115,.3975; 0.7003766 0.3740816 0.3494995 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= 1.88D-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 -936.553718150378 -936.553718150 1 9.334977041792e+02 -4.072727634551e+03 1.276248531043e+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= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.89D+01 1.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.85D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.46D-02 1.99D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.40D-05 1.08D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.50D-07 2.88D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.90D-10 9.78D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-13 4.41D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.894 0.598 103.771 2.506 -0.314 100.859 100.923 0.286 97.867 2.388 0.617 94.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7512.700S Fri May 5 12:17:03 2023 -24.66089 -24.65819 -24.65209 -19.16770 -19.13850 -19.13822 -19.13597 -19.13275 -19.12671 -19.12148 -19.11948 -6.87654 -1.21467 -1.17208 -1.16875 -1.06807 -1.03275 -1.02956 -1.02115 -1.01626 -1.01327 -1.01031 -0.99795 -0.60053 -0.58731 -0.55219 -0.54925 -0.54585 -0.54097 -0.53723 -0.53474 -0.53140 -0.52349 -0.51195 -0.50407 -0.44727 -0.43767 -0.43346 -0.42844 -0.41922 -0.41608 -0.41033 -0.40256 -0.39836 -0.39506 -0.39258 -0.38104 -0.37977 -0.37473 -0.33930 -0.33776 -0.33316 -0.33279 -0.32554 -0.32428 -0.31691 -0.00674 0.01633 0.02566 0.03135 0.05643 0.06417 0.07444 0.08194 0.09049 0.10616 0.10950 0.12454 0.12943 0.13137 0.13517 0.14626 0.15237 0.15864 0.16158 0.16485 0.17167 0.17509 0.17833 0.18077 0.18728 0.19449 0.20511 0.20707 0.20922 0.21745 0.22280 0.23145 0.23472 0.23838 0.24183 0.25195 0.25598 0.26009 0.26260 0.26692 0.27202 0.27443 0.27507 0.28107 0.28577 0.28859 0.29907 0.30303 0.31132 0.31774 0.32274 0.32969 0.34801 0.34872 0.35811 0.36692 0.38170 0.38348 0.39506 0.41144 0.43355 0.44800 0.46414 0.47084 0.48360 0.49705 0.50736 0.51751 0.51913 0.52245 0.53805 0.54329 0.54702 0.55237 0.56591 0.57634 0.58299 0.59698 0.60522 0.61647 0.64018 0.64188 0.65440 0.66268 0.67620 0.69206 0.70467 0.75394 0.93097 0.93763 0.94939 0.95806 0.96381 0.97016 0.97473 0.98887 1.00070 1.00862 1.01064 1.01645 1.03767 1.04269 1.05203 1.06128 1.06762 1.07001 1.08565 1.09778 1.10269 1.10488 1.12109 1.13582 1.14767 1.16652 1.21591 1.23906 1.25698 1.26498 1.26856 1.29038 1.29712 1.30556 1.31723 1.31961 1.32689 1.33608 1.34154 1.35880 1.36142 1.37084 1.38691 1.39089 1.40039 1.40796 1.41382 1.42438 1.43391 1.45003 1.46142 1.46899 1.47170 1.49886 1.50913 1.52128 1.52750 1.54251 1.55936 1.57307 1.58593 1.60262 1.61662 1.62375 1.63578 1.65431 1.66310 1.71342 1.72662 1.73693 1.74038 1.75248 1.76874 1.79555 1.80420 1.85164 1.86582 1.96648 2.00267 2.01157 2.02402 2.02993 2.03804 2.05324 2.06319 2.10406 2.17699 2.19630 2.20497 2.21445 2.26863 2.29277 2.30176 2.34312 2.36012 2.36766 2.39079 2.39893 2.41039 2.46815 2.54216 2.58939 2.59849 2.61936 2.63205 2.67947 2.69231 2.71820 2.72754 2.73401 2.74087 2.76308 2.78351 2.82687 2.85152 2.89030 3.07594 3.08059 3.08917 3.09395 3.10654 3.11523 3.13286 3.14040 3.14245 3.15945 3.16577 3.16712 3.20215 3.20861 3.23398 3.26663 3.29043 3.29467 3.31534 3.32714 3.33578 3.34542 3.36603 3.45749 3.62190 3.67105 3.69880 3.70048 3.70601 3.72780 3.74986 3.77012 3.78496 3.79743 3.80176 3.81416 3.83125 3.83756 3.87719 3.88810 3.89574 3.90505 3.91454 3.91785 3.92963 3.93476 3.94325 3.95692 3.96968 4.07903 4.23401 4.25238 4.38032 4.64649 4.65727 4.97894 4.99340 5.00154 5.01062 5.01459 5.04364 5.05501 5.08550 5.34398 5.35611 5.37307 5.39703 5.41812 5.46407 5.48335 5.54810 5.61482 5.62335 5.64631 5.66449 5.67780 5.69288 5.71010 5.77847 6.31961 6.32290 6.35743 6.39035 6.41786 6.45966 6.55378 6.63619 6.65059 14.54314 49.86251 49.87794 49.88822 49.90536 49.90928 49.93587 49.94175 49.96483 66.82537 66.83143 66.84560 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 0.975940 -0.409550 -0.425215 -0.442631 -0.894987 0.570303 0.609149 0.393689 0.317773 -0.741359 0.323072 -0.726482 0.326630 0.441548 0.424600 -0.730997 0.330164 -0.726329 0.411048 -0.785816 0.419385 0.360769 -0.648657 0.323022 0.316222 -0.712696 0.364047 0.337357 -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 0.975940 -0.409550 -0.425215 -0.442631 0.284464 0.023261 0.024748 -0.007144 0.002493 -0.005662 -0.009413 -0.011291 0.00000 -9.46009081e-01 2.78692883e+00 -1.26749981e+00 1.06894077e+02 5.98218943e-01 1.03771215e+02 2.50626657e+00 -3.14445977e-01 1.00858618e+02 -22.6860 -21.0385 0.0005 0.0007 0.0010 6.4948 19.1353 22.8817 28.8768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2175 20.2350 28.8320 31.8697 43.7542 56.6679 71.0373 79.7731 92.7164 94.9946 114.8933 122.3123 137.8630 163.2514 191.3277 199.2804 212.4675 213.6542 218.3599 231.8517 241.7247 243.1925 246.4387 285.4341 305.6520 338.1222 342.7184 362.5842 366.2200 382.4160 398.3586 431.3043 455.5623 468.1309 474.8697 493.5863 501.7196 513.5044 532.7445 557.1612 565.3685 609.5080 720.3148 737.4622 748.4692 807.5448 818.4571 868.6499 922.3306 981.4264 1000.0480 1036.3690 1137.3070 1324.4525 1593.3983 1601.9413 1612.3192 1615.2135 1622.4115 1654.4291 1659.0056 1729.9348 2478.7868 2646.5284 3312.8671 3367.8586 3383.3062 3430.4990 3474.2427 3539.1162 3707.8135 3742.7646 3755.6889 3811.4980 3817.3458 3828.8543 3831.2921 3836.6736 7.1857 5.4962 5.6264 7.1671 7.7835 5.2173 5.4271 7.1241 7.1486 7.1719 6.8307 7.1577 7.8425 2.2392 7.1708 4.6772 2.4963 2.0671 6.5082 1.3426 3.0584 1.4613 4.3993 5.7248 1.0889 1.1234 3.9595 1.4316 1.1366 2.4548 1.1691 1.1002 1.4404 1.0526 1.0784 6.4007 3.5549 2.2942 1.6144 1.0766 1.1055 1.0425 1.0450 4.5227 1.2455 1.0526 1.0559 1.0330 9.7041 5.4635 1.1269 4.9553 1.1532 1.1512 1.0804 1.0761 1.0763 1.0701 1.0728 1.0739 1.0690 1.0604 1.1343 1.0554 1.0662 1.0650 1.0648 1.0637 1.0641 1.0616 1.0538 1.0660 1.0676 1.0662 1.0668 1.0682 1.0746 1.0672 0.0006 0.0013 0.0028 0.0043 0.0088 0.0099 0.0161 0.0267 0.0362 0.0381 0.0531 0.0631 0.0878 0.0352 0.1547 0.1094 0.0664 0.0556 0.1828 0.0425 0.1053 0.0509 0.1574 0.2748 0.0599 0.0757 0.2740 0.1109 0.0898 0.2115 0.1093 0.1206 0.1761 0.1359 0.1433 0.9188 0.5272 0.3564 0.2700 0.1969 0.2082 0.2282 0.3195 1.4492 0.4111 0.4044 0.4168 0.4593 4.8638 3.1005 0.6640 3.1358 0.8789 1.1898 1.6161 1.6270 1.6485 1.6449 1.6638 1.7319 1.7335 1.8697 4.1064 4.3551 6.8943 7.1170 7.1813 7.3755 7.5674 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5537182 3.781E-9 2.558E-5 0.2086758 0.2323848 -936.3213334 -936.3203892 -936.3988818 11.0109543,-4.4219748,-6.5889795,-5.3621015,10.3304522,-5.6343032 C01 [X(B1F3H16O8)] 0.1143141 3.0541362 -0.9631435 2.3031813 0.0274446 -0.0486192 0.073955 2.3935152 -0.0300434 -0.0188928 -0.0635022 2.357413 -0.885381 0.3602954 -0.0070516 0.3430841 -1.0348131 0.0206847 -0.0169227 0.043374 -0.5947206 -1.3285333 -0.2002848 -0.0791685 -0.218618 -0.6911544 -0.0564845 -0.0838335 -0.0552082 -0.6328405 -0.7568584 0.0065915 0.0231074 0.0194699 -0.7992845 -0.3397363 0.0239288 -0.3090712 -1.2472647 -1.560953 0.0015143 -0.0367091 -0.0225944 -1.3924018 0.3608155 -0.0057367 0.349987 -0.99732 1.5580218 0.4193399 0.1068881 0.4271142 0.4939378 0.0851642 0.1206902 0.0863273 0.4114439 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5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; 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/ CONF231 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 56 926.4443199071 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) -0.0285134775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391217 0.000000 1.402127 2.310166 0.000000 1.425894 2.298203 2.307421 0.000000 1.491834 2.339487 2.342797 2.391280 0.000000 2.133631 2.599661 3.267269 2.717104 1.028126 0.000000 2.150423 3.273037 2.626402 2.726853 1.030474 1.673580 0.000000 5.126800 6.512951 4.881053 4.711072 4.917278 5.460272 4.030461 0.000000 3.100742 4.202047 3.353956 1.948479 3.723305 4.119231 3.508505 3.388719 0.000000 3.500974 4.739951 3.638066 3.769994 2.541089 3.009908 1.512075 2.985969 3.807875 0.000000 3.886348 5.129894 4.212536 3.823065 2.998916 3.240610 2.042255 2.693648 3.575681 0.966554 0.000000 3.410070 3.485327 4.693083 3.651034 2.555210 1.528477 3.068104 6.500461 5.006664 4.142036 4.116457 0.000000 4.113994 4.374931 5.318149 4.267006 3.055590 2.080622 3.290357 6.423605 5.345883 4.049948 3.896884 0.966079 0.000000 3.721751 5.048809 3.510399 3.940987 3.084490 3.746448 2.105417 2.342005 3.667793 0.986583 1.548084 4.995494 4.981884 0.000000 3.394173 3.457120 4.761506 3.268794 2.901276 1.980852 3.407687 6.448654 4.558942 4.466257 4.299847 0.986879 1.559619 5.244429 0.000000 5.353003 6.702524 5.321064 4.709526 5.161362 5.555913 4.325051 0.978644 3.207989 3.373801 2.816931 6.414814 6.287344 2.964153 6.248891 0.000000 6.235246 7.579786 6.127722 5.527936 6.113218 6.515113 5.280479 1.545982 3.863206 4.289406 3.741540 7.347130 7.200147 3.809586 7.143377 0.965160 0.000000 3.960205 5.095158 3.979114 2.889836 4.550466 5.001609 4.202066 3.026377 0.968716 4.217916 3.932666 5.907072 6.176620 3.896857 5.467407 2.795414 3.258599 0.000000 4.309835 5.560757 4.332699 3.375422 4.591784 5.021088 4.043170 2.161690 1.550335 3.727879 3.323115 5.915920 6.039890 3.378129 5.561341 1.819423 2.337399 0.981447 0.000000 4.644999 5.995489 3.987694 4.708532 4.463637 5.260087 3.621555 1.837107 3.921536 2.724573 3.051607 6.580855 6.643231 1.742748 6.714280 2.786410 3.310572 3.764161 3.251618 0.000000 4.253320 5.563219 3.429708 4.274932 4.390418 5.260743 3.712997 2.285825 3.487137 3.190758 3.547496 6.640976 6.837457 2.268649 6.694080 3.121103 3.622031 3.306892 3.033113 0.987727 0.000000 5.378727 6.682700 4.581351 5.578694 5.151947 5.984025 4.317135 2.558518 4.857192 3.367456 3.789742 7.336899 7.379887 2.404597 7.545039 3.537109 3.912310 4.660877 4.157279 0.964842 1.570732 0.000000 3.653077 3.729408 4.969518 2.877028 3.798313 3.201585 4.243080 6.446041 3.873697 5.215360 4.899074 2.731829 3.206273 5.793212 1.762844 6.086385 6.871836 4.732611 5.026864 6.962834 6.778912 7.881370 0.000000 4.073666 3.833434 5.390305 3.374203 4.398582 3.803201 4.983172 7.314717 4.524216 6.070981 5.817442 3.236239 3.822042 6.630492 2.302917 6.969164 7.736230 5.381178 5.789824 7.758881 7.501024 8.669961 0.965771 0.000000 2.863245 3.083686 4.108605 1.938656 3.271796 2.917768 3.718137 5.841798 3.055491 4.742149 4.513945 2.941817 3.522986 5.201653 2.121599 5.562674 6.357231 3.958753 4.348309 6.242972 5.970990 7.160444 0.970794 1.536057 0.000000 3.835361 4.957313 2.877050 3.679562 4.559917 5.441913 4.228839 3.485567 2.965593 4.278707 4.588447 6.805685 7.210183 3.565180 6.688515 4.024807 4.474720 2.794233 3.070420 2.729892 1.757861 3.260932 6.439026 6.996135 5.516939 0.000000 3.743275 4.907949 3.116782 3.234259 4.480772 5.241602 4.135917 3.124980 2.117758 4.175816 4.286150 6.480586 6.853245 3.562338 6.246843 3.448599 3.898140 1.825524 2.203807 2.923082 2.094474 3.643559 5.818366 6.401044 4.917078 0.983055 0.000000 3.020071 4.075222 1.941032 3.113026 3.845592 4.765297 3.673775 3.946065 2.950374 4.022266 4.452152 6.169877 6.655342 3.450417 6.102818 4.476777 5.072863 3.092178 3.449897 3.036948 2.148773 3.592187 5.968529 6.474962 5.034970 0.969435 1.532821 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1893,-1.1715,-.143;2.4149,-1.8178,-.0176;.1489,-2.0804,-.3824;.9152,-.4436,1.0521;1.2649,-.2384,-1.3045;2.0405,.4351,-1.2597;.3969,.2699,-1.5282;-3.2167,1.4495,-.1882;-.7164,.3161,1.7987;-.825,1.063,-1.9336;-.8571,1.8779,-1.4148;3.219,1.3955,-1.102;3.0207,2.2551,-1.4957;-1.6725,.6005,-1.7308;3.2311,1.5399,-.1258;-2.9617,2.1584,.4364;-3.7876,2.4541,.8389;-1.608,.4246,2.1615;-2.0401,1.0958,1.5905;-3.1948,-.0735,-1.2153;-3.0265,-.7971,-.5645;-3.8569,-.3992,-1.8369;2.9713,1.4878,1.617;3.7289,1.1088,2.081;2.2972,.7893,1.6251;-2.4821,-1.8251,.7535;-2.2401,-1.0863,1.3551;-1.6282,-2.115,.3975; 0.7003766 0.3740816 0.3494995 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= 1.88D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.553718150340 -936.553718150 1 9.334976801298e+02 -4.072727629524e+03 1.276248550066e+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. PT110.300S Fri May 5 12:17:17 2023 -24.66089 -24.65819 -24.65209 -19.16769 -19.13850 -19.13822 -19.13597 -19.13275 -19.12671 -19.12148 -19.11947 -6.87654 -1.21467 -1.17208 -1.16875 -1.06807 -1.03275 -1.02956 -1.02115 -1.01626 -1.01327 -1.01031 -0.99795 -0.60053 -0.58731 -0.55219 -0.54925 -0.54584 -0.54097 -0.53723 -0.53474 -0.53140 -0.52349 -0.51195 -0.50407 -0.44727 -0.43767 -0.43346 -0.42844 -0.41922 -0.41608 -0.41033 -0.40256 -0.39836 -0.39506 -0.39258 -0.38104 -0.37977 -0.37473 -0.33930 -0.33776 -0.33316 -0.33278 -0.32554 -0.32428 -0.31691 -0.00674 0.01633 0.02566 0.03135 0.05643 0.06417 0.07444 0.08194 0.09049 0.10616 0.10950 0.12454 0.12943 0.13137 0.13517 0.14626 0.15237 0.15864 0.16158 0.16485 0.17167 0.17509 0.17833 0.18077 0.18728 0.19449 0.20511 0.20707 0.20922 0.21745 0.22280 0.23145 0.23472 0.23838 0.24183 0.25195 0.25598 0.26009 0.26260 0.26692 0.27202 0.27443 0.27507 0.28107 0.28577 0.28859 0.29907 0.30303 0.31132 0.31774 0.32274 0.32969 0.34801 0.34872 0.35811 0.36692 0.38170 0.38348 0.39506 0.41144 0.43355 0.44800 0.46414 0.47084 0.48360 0.49705 0.50736 0.51751 0.51913 0.52245 0.53805 0.54329 0.54702 0.55237 0.56591 0.57634 0.58299 0.59698 0.60522 0.61647 0.64018 0.64188 0.65440 0.66268 0.67620 0.69206 0.70467 0.75394 0.93097 0.93763 0.94939 0.95806 0.96381 0.97016 0.97473 0.98887 1.00070 1.00862 1.01064 1.01645 1.03767 1.04269 1.05203 1.06128 1.06762 1.07001 1.08565 1.09778 1.10269 1.10488 1.12109 1.13582 1.14767 1.16652 1.21591 1.23906 1.25698 1.26498 1.26856 1.29038 1.29712 1.30556 1.31723 1.31961 1.32689 1.33608 1.34154 1.35880 1.36142 1.37084 1.38691 1.39089 1.40039 1.40796 1.41382 1.42438 1.43391 1.45003 1.46142 1.46899 1.47170 1.49886 1.50913 1.52128 1.52750 1.54251 1.55936 1.57307 1.58593 1.60262 1.61662 1.62375 1.63578 1.65431 1.66310 1.71342 1.72662 1.73693 1.74038 1.75248 1.76874 1.79555 1.80420 1.85164 1.86582 1.96648 2.00267 2.01157 2.02402 2.02993 2.03804 2.05324 2.06319 2.10406 2.17699 2.19630 2.20497 2.21445 2.26863 2.29277 2.30176 2.34312 2.36012 2.36766 2.39079 2.39893 2.41039 2.46815 2.54216 2.58939 2.59849 2.61936 2.63205 2.67947 2.69231 2.71820 2.72754 2.73401 2.74087 2.76308 2.78351 2.82687 2.85152 2.89030 3.07594 3.08059 3.08917 3.09395 3.10654 3.11523 3.13286 3.14040 3.14245 3.15945 3.16577 3.16712 3.20215 3.20861 3.23398 3.26663 3.29043 3.29467 3.31534 3.32714 3.33578 3.34542 3.36603 3.45749 3.62190 3.67105 3.69880 3.70048 3.70601 3.72780 3.74986 3.77012 3.78496 3.79743 3.80176 3.81416 3.83125 3.83756 3.87719 3.88810 3.89574 3.90505 3.91454 3.91785 3.92963 3.93476 3.94325 3.95692 3.96968 4.07903 4.23401 4.25238 4.38032 4.64649 4.65727 4.97894 4.99340 5.00154 5.01062 5.01459 5.04364 5.05501 5.08550 5.34398 5.35611 5.37307 5.39703 5.41812 5.46407 5.48335 5.54810 5.61483 5.62335 5.64631 5.66449 5.67780 5.69288 5.71010 5.77847 6.31961 6.32290 6.35743 6.39035 6.41786 6.45966 6.55378 6.63619 6.65059 14.54314 49.86251 49.87794 49.88823 49.90536 49.90928 49.93588 49.94175 49.96483 66.82537 66.83143 66.84560 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 0.975940 -0.409550 -0.425215 -0.442631 -0.894986 0.570302 0.609148 0.393689 0.317773 -0.741360 0.323072 -0.726481 0.326630 0.441548 0.424600 -0.730997 0.330164 -0.726328 0.411048 -0.785815 0.419384 0.360769 -0.648656 0.323022 0.316221 -0.712697 0.364048 0.337357 -0.00000 -2.4045 7.0837 -3.2217 8.1449 -56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746 16.7722 -8.6187 -8.1536 2.9465 15.6285 -2.2746 -76.5097 35.0764 -15.5632 2.4396 63.4017 -1.0721 16.4821 -2.7588 -20.2146 -30.9686 -1863.4833 -949.7900 -852.3730 -86.7372 269.2423 -5.0955 -34.4205 108.8275 -3.4743 -527.5359 -412.1293 -282.3942 66.6317 -42.4881 14.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF231 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5537182 RMSD=5.739e-09 Dipole=0.1143144,3.054137,-0.9631434 Quadrupole=11.0109514,-4.4219755,-6.5889759,-5.3621065,10.3304484,-5.6342961 PG=C01 [X(B1F3H16O8)] 0 0.6410888184 -1.5201365375 -0.3425157367 0 1.5630994452 -2.5608310516 -0.2941935998 0 -0.642071296 -1.9824157637 -0.6677225982 0 0.6008338622 -0.866130629 0.9239080698 0 1.0688695216 -0.5598727263 -1.4010367149 0 2.0278771721 -0.2056863882 -1.291947543 0 0.4372538849 0.2378408639 -1.5641066096 0 -2.5825128642 2.4578674139 -0.0818437734 0 -0.6882594232 0.3337845111 1.7575826777 0 -0.4222753026 1.4422108648 -1.8756737848 0 -0.1855998111 2.161119812 -1.2745240939 0 3.4607852245 0.2648519227 -1.0437323826 0 3.5837345951 1.1747333645 -1.3442455442 0 -1.3830427671 1.2848578516 -1.7159515104 0 3.4934310616 0.2974342414 -0.0579320527 0 -2.1163956167 2.9677451814 0.6113396038 0 -2.8004110741 3.4897938441 1.048513955 0 -1.4974829954 0.7081436858 2.1362941214 0 -1.6537295396 1.5412370551 1.6415404291 0 -3.0588607566 1.1332437569 -1.2622785494 0 -3.1704813949 0.3347954548 -0.6916415157 0 -3.7742780139 1.1217610586 -1.9095551365 0 3.1807773906 0.1642902661 1.6718476702 0 3.746416237 -0.4986187666 2.0881633489 0 2.3066687699 -0.2538037177 1.6120724882 0 -3.0542904004 -0.9448917736 0.5079314176 0 -2.5893279342 -0.400354344 1.1814936167 0 -2.3434272686 -1.4759045139 0.1174139555 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:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; 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/ CONF231 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 56 926.4443199071 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) -0.0285134775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391217 0.000000 1.402127 2.310166 0.000000 1.425894 2.298203 2.307421 0.000000 1.491834 2.339487 2.342797 2.391280 0.000000 2.133631 2.599661 3.267269 2.717104 1.028126 0.000000 2.150423 3.273037 2.626402 2.726853 1.030474 1.673580 0.000000 5.126800 6.512951 4.881053 4.711072 4.917278 5.460272 4.030461 0.000000 3.100742 4.202047 3.353956 1.948479 3.723305 4.119231 3.508505 3.388719 0.000000 3.500974 4.739951 3.638066 3.769994 2.541089 3.009908 1.512075 2.985969 3.807875 0.000000 3.886348 5.129894 4.212536 3.823065 2.998916 3.240610 2.042255 2.693648 3.575681 0.966554 0.000000 3.410070 3.485327 4.693083 3.651034 2.555210 1.528477 3.068104 6.500461 5.006664 4.142036 4.116457 0.000000 4.113994 4.374931 5.318149 4.267006 3.055590 2.080622 3.290357 6.423605 5.345883 4.049948 3.896884 0.966079 0.000000 3.721751 5.048809 3.510399 3.940987 3.084490 3.746448 2.105417 2.342005 3.667793 0.986583 1.548084 4.995494 4.981884 0.000000 3.394173 3.457120 4.761506 3.268794 2.901276 1.980852 3.407687 6.448654 4.558942 4.466257 4.299847 0.986879 1.559619 5.244429 0.000000 5.353003 6.702524 5.321064 4.709526 5.161362 5.555913 4.325051 0.978644 3.207989 3.373801 2.816931 6.414814 6.287344 2.964153 6.248891 0.000000 6.235246 7.579786 6.127722 5.527936 6.113218 6.515113 5.280479 1.545982 3.863206 4.289406 3.741540 7.347130 7.200147 3.809586 7.143377 0.965160 0.000000 3.960205 5.095158 3.979114 2.889836 4.550466 5.001609 4.202066 3.026377 0.968716 4.217916 3.932666 5.907072 6.176620 3.896857 5.467407 2.795414 3.258599 0.000000 4.309835 5.560757 4.332699 3.375422 4.591784 5.021088 4.043170 2.161690 1.550335 3.727879 3.323115 5.915920 6.039890 3.378129 5.561341 1.819423 2.337399 0.981447 0.000000 4.644999 5.995489 3.987694 4.708532 4.463637 5.260087 3.621555 1.837107 3.921536 2.724573 3.051607 6.580855 6.643231 1.742748 6.714280 2.786410 3.310572 3.764161 3.251618 0.000000 4.253320 5.563219 3.429708 4.274932 4.390418 5.260743 3.712997 2.285825 3.487137 3.190758 3.547496 6.640976 6.837457 2.268649 6.694080 3.121103 3.622031 3.306892 3.033113 0.987727 0.000000 5.378727 6.682700 4.581351 5.578694 5.151947 5.984025 4.317135 2.558518 4.857192 3.367456 3.789742 7.336899 7.379887 2.404597 7.545039 3.537109 3.912310 4.660877 4.157279 0.964842 1.570732 0.000000 3.653077 3.729408 4.969518 2.877028 3.798313 3.201585 4.243080 6.446041 3.873697 5.215360 4.899074 2.731829 3.206273 5.793212 1.762844 6.086385 6.871836 4.732611 5.026864 6.962834 6.778912 7.881370 0.000000 4.073666 3.833434 5.390305 3.374203 4.398582 3.803201 4.983172 7.314717 4.524216 6.070981 5.817442 3.236239 3.822042 6.630492 2.302917 6.969164 7.736230 5.381178 5.789824 7.758881 7.501024 8.669961 0.965771 0.000000 2.863245 3.083686 4.108605 1.938656 3.271796 2.917768 3.718137 5.841798 3.055491 4.742149 4.513945 2.941817 3.522986 5.201653 2.121599 5.562674 6.357231 3.958753 4.348309 6.242972 5.970990 7.160444 0.970794 1.536057 0.000000 3.835361 4.957313 2.877050 3.679562 4.559917 5.441913 4.228839 3.485567 2.965593 4.278707 4.588447 6.805685 7.210183 3.565180 6.688515 4.024807 4.474720 2.794233 3.070420 2.729892 1.757861 3.260932 6.439026 6.996135 5.516939 0.000000 3.743275 4.907949 3.116782 3.234259 4.480772 5.241602 4.135917 3.124980 2.117758 4.175816 4.286150 6.480586 6.853245 3.562338 6.246843 3.448599 3.898140 1.825524 2.203807 2.923082 2.094474 3.643559 5.818366 6.401044 4.917078 0.983055 0.000000 3.020071 4.075222 1.941032 3.113026 3.845592 4.765297 3.673775 3.946065 2.950374 4.022266 4.452152 6.169877 6.655342 3.450417 6.102818 4.476777 5.072863 3.092178 3.449897 3.036948 2.148773 3.592187 5.968529 6.474962 5.034970 0.969435 1.532821 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1893,-1.1715,-.143;2.4149,-1.8178,-.0176;.1489,-2.0804,-.3824;.9152,-.4436,1.0521;1.2649,-.2384,-1.3045;2.0405,.4351,-1.2597;.3969,.2699,-1.5282;-3.2167,1.4495,-.1882;-.7164,.3161,1.7987;-.825,1.063,-1.9336;-.8571,1.8779,-1.4148;3.219,1.3955,-1.102;3.0207,2.2551,-1.4957;-1.6725,.6005,-1.7308;3.2311,1.5399,-.1258;-2.9617,2.1584,.4364;-3.7876,2.4541,.8389;-1.608,.4246,2.1615;-2.0401,1.0958,1.5905;-3.1948,-.0735,-1.2153;-3.0265,-.7971,-.5645;-3.8569,-.3992,-1.8369;2.9713,1.4878,1.617;3.7289,1.1088,2.081;2.2972,.7893,1.6251;-2.4821,-1.8251,.7535;-2.2401,-1.0863,1.3551;-1.6282,-2.115,.3975; 0.7003766 0.3740816 0.3494995 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= 1.88D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.553718150341 -936.553718150 1 9.334976801299e+02 -4.072727629524e+03 1.276248550066e+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 7.6436 162.21 0.0377 0.000 56 57 0.67599 56 58 -0.12934 56 60 0.10796 -936.272821668 2 Singlet-A 7.8566 157.81 0.0316 0.000 54 57 -0.23230 55 57 0.61863 55 58 -0.18190 3 Singlet-A 7.8764 157.41 0.0571 0.000 54 57 0.61274 54 58 -0.19728 55 57 0.22643 4 Singlet-A 7.9832 155.31 0.0670 0.000 53 57 0.64270 53 58 0.24431 5 Singlet-A 8.0738 153.56 0.0765 0.000 52 57 0.64189 52 58 -0.25915 6 Singlet-A 8.1469 152.18 0.0706 0.000 50 57 -0.11483 50 58 0.12768 51 57 0.66240 51 59 0.10046 7 Singlet-A 8.1920 151.35 0.0338 0.000 50 57 0.65693 51 58 0.15035 8 Singlet-A 8.4434 146.84 0.0111 0.000 56 57 0.14907 56 58 0.67705 9 Singlet-A 8.6048 144.09 0.0410 0.000 54 58 0.16646 55 57 0.21469 55 58 0.54192 56 59 -0.29021 10 Singlet-A 8.6379 143.54 0.0048 0.000 54 57 0.22135 54 58 0.59647 54 61 -0.14163 55 58 -0.20422 11 Singlet-A 8.6913 142.65 0.0037 0.000 55 58 0.29718 56 59 0.59733 56 60 -0.15466 12 Singlet-A 8.7899 141.05 0.0099 0.000 53 57 -0.25539 53 58 0.61140 53 62 0.10058 56 60 -0.15074 13 Singlet-A 8.8085 140.75 0.0370 0.000 52 57 0.18941 52 58 0.40004 52 62 -0.10356 53 58 0.13951 56 60 0.47679 14 Singlet-A 8.8231 140.52 0.0084 0.000 52 57 0.19791 52 58 0.45945 52 62 -0.11812 56 59 -0.13260 56 60 -0.42443 15 Singlet-A 8.8657 139.85 0.0027 0.000 54 59 -0.12666 55 58 -0.10008 55 59 0.65772 55 61 0.10649 16 Singlet-A 8.9397 138.69 0.0117 0.000 49 57 -0.21344 50 57 -0.16798 51 58 0.62842 17 Singlet-A 8.9885 137.94 0.0011 0.000 50 58 0.56701 51 57 -0.15311 54 59 -0.30410 18 Singlet-A 8.9914 137.89 0.0034 0.000 50 58 0.31357 54 58 0.14902 54 59 0.55526 54 61 0.10715 19 Singlet-A 9.0565 136.90 0.0051 0.000 54 60 -0.16339 55 60 0.66588 20 Singlet-A 9.1273 135.84 0.0202 0.000 52 59 -0.15622 54 59 -0.11302 54 60 0.60947 54 61 0.10418 54 63 0.10158 55 60 0.14315 PT6020.400S Fri May 5 12:29:51 2023 -24.66089 -24.65819 -24.65209 -19.16769 -19.13850 -19.13822 -19.13597 -19.13275 -19.12671 -19.12148 -19.11947 -6.87654 -1.21467 -1.17208 -1.16875 -1.06807 -1.03275 -1.02956 -1.02115 -1.01626 -1.01327 -1.01031 -0.99795 -0.60053 -0.58731 -0.55219 -0.54925 -0.54584 -0.54097 -0.53723 -0.53474 -0.53140 -0.52349 -0.51195 -0.50407 -0.44727 -0.43767 -0.43346 -0.42844 -0.41922 -0.41608 -0.41033 -0.40256 -0.39836 -0.39506 -0.39258 -0.38104 -0.37977 -0.37473 -0.33930 -0.33776 -0.33316 -0.33278 -0.32554 -0.32428 -0.31691 -0.00674 0.01633 0.02566 0.03135 0.05643 0.06417 0.07444 0.08194 0.09049 0.10616 0.10950 0.12454 0.12943 0.13137 0.13517 0.14626 0.15237 0.15864 0.16158 0.16485 0.17167 0.17509 0.17833 0.18077 0.18728 0.19449 0.20511 0.20707 0.20922 0.21745 0.22280 0.23145 0.23472 0.23838 0.24183 0.25195 0.25598 0.26009 0.26260 0.26692 0.27202 0.27443 0.27507 0.28107 0.28577 0.28859 0.29907 0.30303 0.31132 0.31774 0.32274 0.32969 0.34801 0.34872 0.35811 0.36692 0.38170 0.38348 0.39506 0.41144 0.43355 0.44800 0.46414 0.47084 0.48360 0.49705 0.50736 0.51751 0.51913 0.52245 0.53805 0.54329 0.54702 0.55237 0.56591 0.57634 0.58299 0.59698 0.60522 0.61647 0.64018 0.64188 0.65440 0.66268 0.67620 0.69206 0.70467 0.75394 0.93097 0.93763 0.94939 0.95806 0.96381 0.97016 0.97473 0.98887 1.00070 1.00862 1.01064 1.01645 1.03767 1.04269 1.05203 1.06128 1.06762 1.07001 1.08565 1.09778 1.10269 1.10488 1.12109 1.13582 1.14767 1.16652 1.21591 1.23906 1.25698 1.26498 1.26856 1.29038 1.29712 1.30556 1.31723 1.31961 1.32689 1.33608 1.34154 1.35880 1.36142 1.37084 1.38691 1.39089 1.40039 1.40796 1.41382 1.42438 1.43391 1.45003 1.46142 1.46899 1.47170 1.49886 1.50913 1.52128 1.52750 1.54251 1.55936 1.57307 1.58593 1.60262 1.61662 1.62375 1.63578 1.65431 1.66310 1.71342 1.72662 1.73693 1.74038 1.75248 1.76874 1.79555 1.80420 1.85164 1.86582 1.96648 2.00267 2.01157 2.02402 2.02993 2.03804 2.05324 2.06319 2.10406 2.17699 2.19630 2.20497 2.21445 2.26863 2.29277 2.30176 2.34312 2.36012 2.36766 2.39079 2.39893 2.41039 2.46815 2.54216 2.58939 2.59849 2.61936 2.63205 2.67947 2.69231 2.71820 2.72754 2.73401 2.74087 2.76308 2.78351 2.82687 2.85152 2.89030 3.07594 3.08059 3.08917 3.09395 3.10654 3.11523 3.13286 3.14040 3.14245 3.15945 3.16577 3.16712 3.20215 3.20861 3.23398 3.26663 3.29043 3.29467 3.31534 3.32714 3.33578 3.34542 3.36603 3.45749 3.62190 3.67105 3.69880 3.70048 3.70601 3.72780 3.74986 3.77012 3.78496 3.79743 3.80176 3.81416 3.83125 3.83756 3.87719 3.88810 3.89574 3.90505 3.91454 3.91785 3.92963 3.93476 3.94325 3.95692 3.96968 4.07903 4.23401 4.25238 4.38032 4.64649 4.65727 4.97894 4.99340 5.00154 5.01062 5.01459 5.04364 5.05501 5.08550 5.34398 5.35611 5.37307 5.39703 5.41812 5.46407 5.48335 5.54810 5.61483 5.62335 5.64631 5.66449 5.67780 5.69288 5.71010 5.77847 6.31961 6.32290 6.35743 6.39035 6.41786 6.45966 6.55378 6.63619 6.65059 14.54314 49.86251 49.87794 49.88823 49.90536 49.90928 49.93588 49.94175 49.96483 66.82537 66.83143 66.84560 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 0.975940 -0.409550 -0.425215 -0.442631 -0.894986 0.570302 0.609148 0.393689 0.317773 -0.741360 0.323072 -0.726481 0.326630 0.441548 0.424600 -0.730997 0.330164 -0.726328 0.411048 -0.785815 0.419384 0.360769 -0.648656 0.323022 0.316221 -0.712697 0.364048 0.337357 -0.00000 -2.4045 7.0837 -3.2217 8.1449 -56.8566 -82.2475 -81.7825 2.9465 15.6285 -2.2746 16.7722 -8.6187 -8.1536 2.9465 15.6285 -2.2746 -76.5097 35.0764 -15.5632 2.4396 63.4017 -1.0721 16.4821 -2.7588 -20.2146 -30.9686 -1863.4833 -949.7900 -852.3730 -86.7372 269.2423 -5.0955 -34.4205 108.8275 -3.4743 -527.5359 -412.1293 -282.3942 66.6317 -42.4881 14.5363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF231 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5537182 RMSD=5.739e-09 PG=C01 [X(B1F3H16O8)] 0 0.6410888184 -1.5201365375 -0.3425157367 0 1.5630994452 -2.5608310516 -0.2941935998 0 -0.642071296 -1.9824157637 -0.6677225982 0 0.6008338622 -0.866130629 0.9239080698 0 1.0688695216 -0.5598727263 -1.4010367149 0 2.0278771721 -0.2056863882 -1.291947543 0 0.4372538849 0.2378408639 -1.5641066096 0 -2.5825128642 2.4578674139 -0.0818437734 0 -0.6882594232 0.3337845111 1.7575826777 0 -0.4222753026 1.4422108648 -1.8756737848 0 -0.1855998111 2.161119812 -1.2745240939 0 3.4607852245 0.2648519227 -1.0437323826 0 3.5837345951 1.1747333645 -1.3442455442 0 -1.3830427671 1.2848578516 -1.7159515104 0 3.4934310616 0.2974342414 -0.0579320527 0 -2.1163956167 2.9677451814 0.6113396038 0 -2.8004110741 3.4897938441 1.048513955 0 -1.4974829954 0.7081436858 2.1362941214 0 -1.6537295396 1.5412370551 1.6415404291 0 -3.0588607566 1.1332437569 -1.2622785494 0 -3.1704813949 0.3347954548 -0.6916415157 0 -3.7742780139 1.1217610586 -1.9095551365 0 3.1807773906 0.1642902661 1.6718476702 0 3.746416237 -0.4986187666 2.0881633489 0 2.3066687699 -0.2538037177 1.6120724882 0 -3.0542904004 -0.9448917736 0.5079314176 0 -2.5893279342 -0.400354344 1.1814936167 0 -2.3434272686 -1.4759045139 0.1174139555 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:.6411,-1.5201,-.3425;1.5631,-2.5608,-.2942;-.6421,-1.9824,-.6677;.6008,-.8661,.9239;1.0689,-.5599,-1.401;2.0279,-.2057,-1.2919;.4373,.2378,-1.5641;-2.5825,2.4579,-.0818;-.6883,.3338,1.7576;-.4223,1.4422,-1.8757;-.1856,2.1611,-1.2745;3.4608,.2649,-1.0437;3.5837,1.1747,-1.3442;-1.383,1.2849,-1.716;3.4934,.2974,-.0579;-2.1164,2.9677,.6113;-2.8004,3.4898,1.0485;-1.4975,.7081,2.1363;-1.6537,1.5412,1.6415;-3.0589,1.1332,-1.2623;-3.1705,.3348,-.6916;-3.7743,1.1218,-1.9096;3.1808,.1643,1.6718;3.7464,-.4986,2.0882;2.3067,-.2538,1.6121;-3.0543,-.9449,.5079;-2.5893,-.4004,1.1815;-2.3434,-1.4759,.1174; 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/ CONF231 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 56 926.4443199071 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) -0.0285134775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391217 0.000000 1.402127 2.310166 0.000000 1.425894 2.298203 2.307421 0.000000 1.491834 2.339487 2.342797 2.391280 0.000000 2.133631 2.599661 3.267269 2.717104 1.028126 0.000000 2.150423 3.273037 2.626402 2.726853 1.030474 1.673580 0.000000 5.126800 6.512951 4.881053 4.711072 4.917278 5.460272 4.030461 0.000000 3.100742 4.202047 3.353956 1.948479 3.723305 4.119231 3.508505 3.388719 0.000000 3.500974 4.739951 3.638066 3.769994 2.541089 3.009908 1.512075 2.985969 3.807875 0.000000 3.886348 5.129894 4.212536 3.823065 2.998916 3.240610 2.042255 2.693648 3.575681 0.966554 0.000000 3.410070 3.485327 4.693083 3.651034 2.555210 1.528477 3.068104 6.500461 5.006664 4.142036 4.116457 0.000000 4.113994 4.374931 5.318149 4.267006 3.055590 2.080622 3.290357 6.423605 5.345883 4.049948 3.896884 0.966079 0.000000 3.721751 5.048809 3.510399 3.940987 3.084490 3.746448 2.105417 2.342005 3.667793 0.986583 1.548084 4.995494 4.981884 0.000000 3.394173 3.457120 4.761506 3.268794 2.901276 1.980852 3.407687 6.448654 4.558942 4.466257 4.299847 0.986879 1.559619 5.244429 0.000000 5.353003 6.702524 5.321064 4.709526 5.161362 5.555913 4.325051 0.978644 3.207989 3.373801 2.816931 6.414814 6.287344 2.964153 6.248891 0.000000 6.235246 7.579786 6.127722 5.527936 6.113218 6.515113 5.280479 1.545982 3.863206 4.289406 3.741540 7.347130 7.200147 3.809586 7.143377 0.965160 0.000000 3.960205 5.095158 3.979114 2.889836 4.550466 5.001609 4.202066 3.026377 0.968716 4.217916 3.932666 5.907072 6.176620 3.896857 5.467407 2.795414 3.258599 0.000000 4.309835 5.560757 4.332699 3.375422 4.591784 5.021088 4.043170 2.161690 1.550335 3.727879 3.323115 5.915920 6.039890 3.378129 5.561341 1.819423 2.337399 0.981447 0.000000 4.644999 5.995489 3.987694 4.708532 4.463637 5.260087 3.621555 1.837107 3.921536 2.724573 3.051607 6.580855 6.643231 1.742748 6.714280 2.786410 3.310572 3.764161 3.251618 0.000000 4.253320 5.563219 3.429708 4.274932 4.390418 5.260743 3.712997 2.285825 3.487137 3.190758 3.547496 6.640976 6.837457 2.268649 6.694080 3.121103 3.622031 3.306892 3.033113 0.987727 0.000000 5.378727 6.682700 4.581351 5.578694 5.151947 5.984025 4.317135 2.558518 4.857192 3.367456 3.789742 7.336899 7.379887 2.404597 7.545039 3.537109 3.912310 4.660877 4.157279 0.964842 1.570732 0.000000 3.653077 3.729408 4.969518 2.877028 3.798313 3.201585 4.243080 6.446041 3.873697 5.215360 4.899074 2.731829 3.206273 5.793212 1.762844 6.086385 6.871836 4.732611 5.026864 6.962834 6.778912 7.881370 0.000000 4.073666 3.833434 5.390305 3.374203 4.398582 3.803201 4.983172 7.314717 4.524216 6.070981 5.817442 3.236239 3.822042 6.630492 2.302917 6.969164 7.736230 5.381178 5.789824 7.758881 7.501024 8.669961 0.965771 0.000000 2.863245 3.083686 4.108605 1.938656 3.271796 2.917768 3.718137 5.841798 3.055491 4.742149 4.513945 2.941817 3.522986 5.201653 2.121599 5.562674 6.357231 3.958753 4.348309 6.242972 5.970990 7.160444 0.970794 1.536057 0.000000 3.835361 4.957313 2.877050 3.679562 4.559917 5.441913 4.228839 3.485567 2.965593 4.278707 4.588447 6.805685 7.210183 3.565180 6.688515 4.024807 4.474720 2.794233 3.070420 2.729892 1.757861 3.260932 6.439026 6.996135 5.516939 0.000000 3.743275 4.907949 3.116782 3.234259 4.480772 5.241602 4.135917 3.124980 2.117758 4.175816 4.286150 6.480586 6.853245 3.562338 6.246843 3.448599 3.898140 1.825524 2.203807 2.923082 2.094474 3.643559 5.818366 6.401044 4.917078 0.983055 0.000000 3.020071 4.075222 1.941032 3.113026 3.845592 4.765297 3.673775 3.946065 2.950374 4.022266 4.452152 6.169877 6.655342 3.450417 6.102818 4.476777 5.072863 3.092178 3.449897 3.036948 2.148773 3.592187 5.968529 6.474962 5.034970 0.969435 1.532821 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1893,-1.1715,-.143;2.4149,-1.8178,-.0176;.1489,-2.0804,-.3824;.9152,-.4436,1.0521;1.2649,-.2384,-1.3045;2.0405,.4351,-1.2597;.3969,.2699,-1.5282;-3.2167,1.4495,-.1882;-.7164,.3161,1.7987;-.825,1.063,-1.9336;-.8571,1.8779,-1.4148;3.219,1.3955,-1.102;3.0207,2.2551,-1.4957;-1.6725,.6005,-1.7308;3.2311,1.5399,-.1258;-2.9617,2.1584,.4364;-3.7876,2.4541,.8389;-1.608,.4246,2.1615;-2.0401,1.0958,1.5905;-3.1948,-.0735,-1.2153;-3.0265,-.7971,-.5645;-3.8569,-.3992,-1.8369;2.9713,1.4878,1.617;3.7289,1.1088,2.081;2.2972,.7893,1.6251;-2.4821,-1.8251,.7535;-2.2401,-1.0863,1.3551;-1.6282,-2.115,.3975; 0.7003766 0.3740816 0.3494995 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= 4.36D-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= 674 674 674 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559828990678 -936.597670516221 -0.037841525542 -936.597843661073 -0.000173144852 -936.597999173581 -0.000155512507 -936.598009517021 -0.000010343440 -936.598010425824 -0.000000908803 -936.598010460069 -0.000000034245 -936.598010471164 -0.000000011095 -936.598010471211 -0.000000000047 -936.598010471304 -0.000000000093 -936.598010471 10 9.333759797406e+02 -4.073035665539e+03 1.276633994149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.74734 5.75436 5.79889 5.80358 5.81512 5.81689 5.83955 5.86993 5.90041 5.92129 5.95072 6.09555 6.39336 6.48711 6.49606 6.53319 6.54889 6.59475 6.63864 6.64455 6.65056 6.65424 6.66263 6.70772 6.74338 6.75433 6.75656 6.79565 6.85844 6.89764 6.91313 6.93398 6.93926 6.95736 6.96883 6.97990 6.98958 7.00328 7.00889 7.01843 7.04389 7.05485 7.06676 7.07406 7.08254 7.09592 7.12850 7.15361 7.17633 7.22972 7.34315 7.36998 7.39838 7.44065 7.44841 7.65009 8.04990 8.05574 14.35737 14.35913 14.37615 14.37917 14.38042 14.38085 14.38821 14.39680 14.40350 14.40660 14.40790 14.41870 14.43081 14.43844 14.44189 14.44735 14.45263 14.45930 14.46637 14.47043 14.47503 14.49359 14.50577 14.59330 14.66354 14.66751 14.68252 14.68326 14.69178 14.70089 14.71782 14.77904 14.94542 15.04342 15.05668 15.06133 15.07182 15.07576 15.08590 15.08971 15.99585 19.32856 19.35201 19.35305 19.36522 19.37999 19.39119 19.41275 19.43126 19.44677 19.47697 19.49956 19.56795 19.58460 19.62106 19.65722 49.99755 49.99904 50.01764 50.04021 50.04843 50.05680 50.08083 50.11430 66.98128 67.05833 67.07588 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 1.281346 -0.451583 -0.445187 -0.489806 -1.216685 0.652013 0.724952 0.436499 0.380658 -0.794174 0.302514 -0.788208 0.293941 0.476391 0.492511 -0.752354 0.298730 -0.814485 0.449163 -0.766916 0.462721 0.314944 -0.702020 0.296290 0.386003 -0.783551 0.411451 0.344841 -0.00000 -2.3542 7.0606 -3.2327 8.1145 -56.3855 -81.3845 -80.6166 3.3174 14.9723 -2.1638 16.4100 -8.5890 -7.8210 3.3174 14.9723 -2.1638 -73.7398 35.3759 -15.4008 1.9786 61.7895 -1.2873 15.4699 -2.3001 -19.3877 -30.0193 -1856.7934 -941.3003 -841.2526 -77.6019 260.6390 -3.0675 -32.4207 103.6228 -3.8408 -522.9785 -407.2458 -280.6103 66.0021 -41.9796 15.1106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF231 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5980105 RMSD=2.308e-09 Dipole=0.1298492,3.0392477,-0.968546 Quadrupole=10.9810816,-4.6606864,-6.3203953,-5.0227924,9.9251736,-5.4257331 PG=C01 [X(B1F3H16O8)] 0 0.6410888184 -1.5201365375 -0.3425157367 0 1.5630994452 -2.5608310516 -0.2941935998 0 -0.642071296 -1.9824157637 -0.6677225982 0 0.6008338622 -0.866130629 0.9239080698 0 1.0688695216 -0.5598727263 -1.4010367149 0 2.0278771721 -0.2056863882 -1.291947543 0 0.4372538849 0.2378408639 -1.5641066096 0 -2.5825128642 2.4578674139 -0.0818437734 0 -0.6882594232 0.3337845111 1.7575826777 0 -0.4222753026 1.4422108648 -1.8756737848 0 -0.1855998111 2.161119812 -1.2745240939 0 3.4607852245 0.2648519227 -1.0437323826 0 3.5837345951 1.1747333645 -1.3442455442 0 -1.3830427671 1.2848578516 -1.7159515104 0 3.4934310616 0.2974342414 -0.0579320527 0 -2.1163956167 2.9677451814 0.6113396038 0 -2.8004110741 3.4897938441 1.048513955 0 -1.4974829954 0.7081436858 2.1362941214 0 -1.6537295396 1.5412370551 1.6415404291 0 -3.0588607566 1.1332437569 -1.2622785494 0 -3.1704813949 0.3347954548 -0.6916415157 0 -3.7742780139 1.1217610586 -1.9095551365 0 3.1807773906 0.1642902661 1.6718476702 0 3.746416237 -0.4986187666 2.0881633489 0 2.3066687699 -0.2538037177 1.6120724882 0 -3.0542904004 -0.9448917736 0.5079314176 0 -2.5893279342 -0.400354344 1.1814936167 0 -2.3434272686 -1.4759045139 0.1174139555