Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 8h2O-BF3/ CONF23 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:.7479,-1.5907,.0078;2.1116,-1.6805,-.267;.1255,-.802,-.9581;.1672,-2.8504,.0472;.6003,-.9765,1.3706;.9553,.0028,1.4474;-.371,-.9824,1.7489;.3804,1.6655,-2.5547;-2.502,-.8422,-2.047;-1.7333,-.9261,2.2731;-2.149,-1.7704,2.0623;1.3869,1.3977,1.5168;.6152,1.8777,1.1374;-2.1957,-.2568,1.6917;2.0694,1.4656,.8182;.7256,2.4334,-2.0878;1.5645,2.1208,-1.7024;-3.0976,-1.128,-1.3467;-2.6021,-1.8159,-.8902;-.7172,2.5193,.1898;-.2545,2.5287,-.6835;-.9128,3.4404,.3914;2.9882,1.4122,-.7486;3.8882,1.753,-.7847;3.0659,.4679,-.9248;-2.8661,.8023,.6404;-2.1328,1.4028,.4039;-2.9719,.2021,-.1244; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084217/Gau-4591.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084217/" 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/ CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 23 19 28 21 22 27 24 25 27 28 1.394 1.3937 1.3877 1.502 1.0444 1.0424 1.4619 1.4607 0.9627 0.9627 0.9644 0.9999 0.9848 0.979 1.7564 1.6359 1.8171 0.9748 1.7152 1.8544 0.963 1.8108 0.9883 0.9629 1.8155 0.9631 0.9637 0.977 0.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 19 13 13 13 21 21 22 15 15 15 17 17 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 21 21 19 28 28 21 22 27 22 27 27 17 24 25 24 25 25 27 28 28 109.6744 110.884 107.5368 110.2729 110.7035 107.7197 114.6277 114.7398 107.1785 106.8459 104.3841 105.0454 102.4416 103.7766 103.7412 164.9578 104.1589 103.6827 100.7114 103.8019 103.3021 99.7275 97.1808 112.9889 107.6527 105.7283 118.3574 113.901 92.526 119.6337 103.1354 124.264 110.0138 105.3375 104.2379 98.6032 105.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 12 10 16 16 20 18 5 5 12 10 16 16 20 18 6 7 13 14 17 21 27 28 6 7 13 14 17 21 27 28 12 10 20 26 23 20 26 26 12 10 20 26 23 20 26 26 8 9 1 1 3 1 1 1 8 9 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.8575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.691 170.1266 175.245 173.0967 174.4481 179.5347 174.7021 177.6623 182.554 185.9211 179.3466 186.3148 174.3434 172.659 188.0587 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 12 8 8 8 17 17 17 8 8 8 21 21 21 9 9 19 19 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 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 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 23 23 17 24 25 13 22 27 13 22 27 15 24 25 15 24 25 14 27 14 27 14 28 14 28 14 28 63.7652 -171.5561 -56.0292 68.6494 -176.6677 -51.989 41.5449 -69.4352 169.2863 58.3063 80.1918 -27.2025 -47.1605 -154.5548 -31.7192 76.3176 -142.8594 -34.8226 -95.522 154.5723 25.8059 9.9784 -99.9273 131.3063 53.5771 -53.1803 44.7084 177.0425 -66.5195 103.9123 -140.9603 -7.899 -2.8953 112.2321 -114.7066 -105.6106 126.4304 -1.8089 -0.2312 -128.1903 103.5705 -114.159 -8.2459 -7.891 98.0222 1.2523 -101.9983 109.8431 6.5925 -123.2102 133.5393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 941.6198608356 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 107 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00001 0.00007 0.00014 0.00054 0.00115 0.00179 0.00235 0.00355 0.00427 0.00471 0.00785 0.00950 0.01010 0.01204 0.01496 0.01991 0.02083 0.02205 0.02332 0.02734 0.02805 0.02867 0.03320 0.03540 0.04157 0.04292 0.04545 0.05023 0.05219 0.05502 0.05762 0.06056 0.06446 0.06522 0.06615 0.06658 0.06956 0.07332 0.07873 0.08241 0.08819 0.09524 0.09671 0.09980 0.10459 0.11103 0.11794 0.11908 0.13109 0.14772 0.21281 0.22394 0.24606 0.29249 0.30824 0.32024 0.34532 0.38985 0.41388 0.42489 0.45379 0.45676 0.47202 0.48344 0.50505 0.52433 0.52899 0.53803 0.54170 0.54446 0.54781 0.54914 0.58590 0.67891 0.69702 1.07493 -1.65221708e-04 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65496 2.69679 2.63074 2.80846 1.96445 1.94906 2.82142 2.85461 1.83163 1.83478 1.82617 1.87815 1.85728 1.85268 3.40113 3.23045 3.44111 1.84680 3.33922 3.53870 1.82473 3.47433 1.86606 1.82405 3.42576 1.82418 1.83364 1.85218 1.85118 1.89794 1.94598 1.88908 1.90563 1.92758 1.89780 2.02780 2.00358 1.89063 1.89567 1.82959 1.84189 1.82741 1.79271 1.82497 2.83429 1.79907 1.73931 1.78731 1.82836 1.71082 1.84788 1.61631 2.08577 1.87369 1.85504 1.88462 2.08075 1.49535 2.23466 1.73017 2.25432 1.80096 1.85574 1.85754 1.66021 1.83026 3.15714 3.14902 2.91904 3.04591 2.89333 2.92440 3.04420 2.95914 3.13087 3.18918 3.24496 3.13500 3.22923 3.07141 3.13279 3.24696 0.90109 3.13188 -1.17480 1.05600 3.01775 -1.03464 0.55790 -1.40587 2.84556 0.88180 1.52406 -0.38117 -0.76387 -2.66909 -0.57115 1.28850 -2.54835 -0.68871 -1.37574 3.01227 0.51438 0.45018 -1.44499 2.34030 0.42871 -1.47567 1.05481 -2.81708 -0.73737 1.38645 -2.79739 -0.47682 -0.43827 1.66107 -2.30155 -1.46967 2.40462 0.24296 0.28569 -2.12321 1.99832 -0.90169 0.95486 0.95842 2.81497 -0.03705 -1.75925 1.67023 -0.05197 -2.48568 2.07531 0.00009 0.00017 0.00013 0.00009 -0.00002 -0.00007 0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00009 0.00014 -0.00005 0.00002 -0.00003 -0.00001 -0.00000 0.00009 -0.00004 0.00002 -0.00002 0.00007 0.00007 0.00007 0.00006 0.00004 0.00008 0.00016 0.00007 -0.00001 0.00003 0.00009 -0.00010 -0.00008 0.00002 -0.00017 0.00013 0.00006 -0.00007 -0.00004 -0.00006 0.00004 0.00002 0.00012 -0.00006 0.00005 0.00004 0.00000 -0.00003 0.00020 -0.00007 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00011 0.00015 -0.00003 0.00018 -0.00002 -0.00004 0.00001 -0.00004 0.00008 0.00013 0.00023 -0.00022 -0.00018 0.00004 0.00012 -0.00006 -0.00010 0.00000 -0.00011 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00005 0.00004 0.00010 -0.00008 -0.00012 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00004 0.00001 0.00009 0.00006 0.00007 -0.00008 0.00004 -0.00011 0.00007 -0.00008 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00012 0.00004 -0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00008 -0.00005 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00009 -0.00004 0.00011 -0.00011 0.00005 -0.00001 -0.00009 -0.00009 -0.00003 0.00000 -0.00001 0.00013 0.00004 0.00009 0.00003 0.00008 0.00002 0.00007 -0.00018 -0.00015 -0.00009 -0.00006 0.00003 0.00002 -0.00006 -0.00006 0.00008 0.00007 0.00008 0.00008 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00008 0.00001 0.00003 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00013 -0.00006 -0.00004 -0.00012 -0.00005 -0.00015 -0.00028 -0.00012 -0.00024 0.00000 0.00005 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00012 0.00004 -0.00000 -0.00003 -0.00001 0.00000 0.00006 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00008 -0.00005 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00009 -0.00004 0.00011 -0.00011 0.00005 -0.00001 -0.00009 -0.00009 -0.00003 0.00000 -0.00001 0.00013 0.00004 0.00009 0.00003 0.00008 0.00002 0.00007 -0.00018 -0.00015 -0.00009 -0.00006 0.00003 0.00002 -0.00006 -0.00006 0.00008 0.00007 0.00008 0.00008 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00008 0.00001 0.00003 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00013 -0.00006 -0.00004 -0.00012 -0.00005 -0.00015 -0.00028 -0.00012 -0.00024 0.00000 0.00005 -0.00003 0.00002 -0.00005 -0.00001 2.65498 2.69678 2.63073 2.80846 1.96446 1.94905 2.82142 2.85461 1.83162 1.83478 1.82617 1.87815 1.85728 1.85269 3.40117 3.23044 3.44109 1.84680 3.33934 3.53873 1.82473 3.47429 1.86604 1.82405 3.42582 1.82418 1.83365 1.85218 1.85118 1.89794 1.94597 1.88907 1.90564 1.92760 1.89778 2.02786 2.00359 1.89062 1.89569 1.82956 1.84187 1.82740 1.79265 1.82499 2.83427 1.79909 1.73933 1.78732 1.82840 1.71084 1.84790 1.61626 2.08580 1.87369 1.85503 1.88461 2.08075 1.49533 2.23470 1.73015 2.25434 1.80093 1.85574 1.85746 1.66016 1.83028 3.15718 3.14902 2.91900 3.04593 2.89324 2.92435 3.04431 2.95903 3.13092 3.18917 3.24487 3.13492 3.22920 3.07141 3.13278 3.24709 0.90112 3.13197 -1.17477 1.05608 3.01777 -1.03457 0.55772 -1.40602 2.84547 0.88173 1.52409 -0.38115 -0.76392 -2.66916 -0.57107 1.28857 -2.54827 -0.68863 -1.37574 3.01229 0.51435 0.45012 -1.44504 2.34022 0.42873 -1.47564 1.05481 -2.81704 -0.73733 1.38648 -2.79735 -0.47678 -0.43826 1.66109 -2.30153 -1.46971 2.40449 0.24290 0.28565 -2.12333 1.99827 -0.90184 0.95459 0.95831 2.81473 -0.03704 -1.75920 1.67020 -0.05195 -2.48573 2.07530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000074 0.000743 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.092057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 23 19 28 21 22 27 24 25 27 28 1.4049 1.4271 1.3921 1.4862 1.0395 1.0314 1.493 1.5106 0.9693 0.9709 0.9664 0.9939 0.9828 0.9804 1.7998 1.7095 1.821 0.9773 1.767 1.8726 0.9656 1.8385 0.9875 0.9652 1.8128 0.9653 0.9703 0.9801 0.9796 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 19 13 13 13 21 21 22 15 15 15 17 17 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 21 21 19 28 28 21 22 27 22 27 27 17 24 25 24 25 25 27 28 28 108.7439 111.4965 108.2363 109.1844 110.4422 108.7357 116.1844 114.7966 108.3249 108.6139 104.828 105.5327 104.7027 102.7149 104.5629 162.3928 103.0794 99.6554 102.4055 104.7575 98.0226 105.8755 92.6075 119.5059 107.3544 106.2859 107.9808 119.2182 85.6773 128.0368 99.1312 129.1631 103.1876 106.3259 106.4292 95.1233 104.8659 -DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 12 10 16 16 20 18 5 5 12 10 16 16 20 6 7 13 14 17 21 27 28 6 7 13 14 17 21 27 12 10 20 26 23 20 26 26 12 10 20 26 23 20 26 8 9 1 1 3 1 1 1 8 9 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.8909 -DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 180.4255 167.2485 174.5178 165.7757 167.5555 174.4197 169.5462 179.3855 182.7264 185.9227 179.6225 185.0214 175.9788 179.4958 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 12 8 8 8 17 17 17 8 8 8 21 21 21 9 9 19 19 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 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 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 23 23 17 24 25 13 22 27 13 22 27 15 24 25 15 24 25 14 27 14 27 14 28 14 28 14 51.6284 179.4434 -67.3108 60.5042 172.9046 -59.2804 31.9651 -80.5506 163.0388 50.5232 87.3221 -21.8394 -43.7663 -152.9278 -32.7244 73.8255 -146.01 -39.4601 -78.8243 172.5906 29.4715 25.7933 -82.7918 134.0891 24.5634 -84.5499 60.436 -161.4067 -42.2483 79.4378 -160.2789 -27.3199 -25.1112 95.1722 -131.8689 -84.2059 137.7744 13.9208 16.3687 -121.651 114.4955 -51.6628 54.7097 54.9136 161.2861 -2.1226 -100.7974 95.6971 -2.9777 -142.4188 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0292430227 PCM SMD-Coulomb. 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-1299.2617 -753.9591 9.1021 -46.3081 58.0229 52.1823 -0.0969 1.4603 -582.4423 -500.9763 -331.5376 39.9347 40.0595 3.6973 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:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; 0.000000 1.404946 0.000000 1.427080 2.301951 0.000000 1.392125 2.311993 2.297879 0.000000 1.486172 2.342948 2.393064 2.340046 0.000000 2.157035 2.606034 2.768712 3.281919 1.039543 0.000000 2.135000 3.273827 2.697142 2.636482 1.031398 1.678877 0.000000 3.077281 3.327728 1.980503 4.225575 3.606929 3.379681 3.959127 0.000000 3.022483 4.147051 1.874950 3.341646 3.575082 3.998234 3.308679 2.771257 0.000000 3.458074 4.723719 3.666028 3.641662 2.541289 3.009434 1.510594 4.820431 3.489295 0.000000 3.591805 4.948909 3.751405 3.433638 3.007503 3.683918 2.036580 5.145236 3.318516 0.966367 0.000000 3.466782 3.544057 3.787336 4.713916 2.532464 1.493031 3.013819 3.616592 4.946021 4.059401 4.875481 0.000000 3.803510 4.081312 3.777747 5.067462 2.940123 1.984931 3.181976 3.291526 4.626831 3.963859 4.799595 0.982829 0.000000 3.750489 5.006747 3.596480 4.141498 2.945504 3.193529 2.009508 4.411439 3.116292 0.993875 1.560783 4.011497 3.678533 0.000000 3.472089 3.202383 3.735132 4.805315 2.915885 1.958232 3.603070 3.315771 5.113851 4.798970 5.534044 0.980398 1.552964 4.737628 0.000000 3.849647 3.905716 2.904160 5.088987 4.189382 3.739216 4.577620 0.969255 3.638842 5.428511 5.864526 3.578146 3.154326 4.950828 3.166406 0.000000 3.706967 3.453052 3.088073 5.029856 4.008236 3.449553 4.585121 1.524226 4.236236 5.639658 6.138194 3.140490 2.939440 5.295539 2.511667 0.977287 0.000000 3.958960 5.108843 2.828484 4.206083 4.354537 4.728962 3.928239 3.392132 0.970926 3.761489 3.528565 5.577808 5.129892 3.221685 5.816985 4.146139 4.870179 0.000000 4.235557 5.489050 3.321371 4.178270 4.611759 5.145462 4.064058 4.244017 1.533859 3.681511 3.215363 6.147787 5.770909 3.284664 6.458724 5.047503 5.714677 0.965606 0.000000 4.595139 5.115705 3.998647 5.787446 4.017468 3.330037 3.956898 3.007903 4.181378 4.277095 5.002889 2.763966 1.799802 3.595182 3.089074 2.738213 3.060223 4.387582 5.153103 0.000000 4.268399 4.656316 3.502763 5.514104 4.003985 3.368197 4.110645 2.153230 3.834461 4.643443 5.266259 2.910596 2.091914 4.006993 2.940986 1.767038 2.195334 4.132789 4.989753 0.987475 0.000000 5.537196 5.976407 4.914201 6.748235 4.940440 4.189540 4.878683 3.713222 5.020591 5.110907 5.856503 3.392328 2.425328 4.383975 3.660122 3.247957 3.563542 5.130622 5.917745 0.965244 1.562495 0.000000 3.675555 2.855988 3.767229 4.981482 3.840626 3.199264 4.703005 3.057875 5.386208 6.038585 6.599997 2.771340 3.144703 5.970021 1.820957 2.827806 1.872598 6.179517 6.889725 4.151403 3.576873 4.667107 0.000000 4.502657 3.500579 4.656536 5.743934 4.696952 4.054343 5.598540 3.895564 6.303463 6.960907 7.528413 3.509616 3.932544 6.917009 2.532572 3.568105 2.592610 7.100855 7.818532 4.954606 4.381032 5.363550 0.965316 0.000000 2.988160 1.965241 3.283962 4.198999 3.387592 2.977615 4.332086 3.067773 5.061220 5.756709 6.217910 3.008292 3.509205 5.809035 2.195043 3.135324 2.297220 5.935689 6.558099 4.586801 4.013016 5.238956 0.970321 1.549178 0.000000 4.601559 5.736998 3.938691 5.231496 4.045326 4.003421 3.350756 4.032020 3.042694 2.700469 3.100980 4.391662 3.708810 1.709483 4.998479 4.384537 4.968418 2.804306 3.185130 2.789922 3.220651 3.391744 6.097919 7.037301 6.139956 0.000000 4.464074 5.423372 3.786361 5.328723 3.869620 3.593442 3.376045 3.496857 3.264584 3.107400 3.684151 3.703618 2.910682 2.197899 4.258039 3.680373 4.221210 3.206042 3.789295 1.812832 2.316610 2.434412 5.371691 6.282921 5.533387 0.980131 0.000000 4.291119 5.462535 3.419006 4.831004 4.055792 4.160770 3.430863 3.608200 2.195717 2.932871 3.090739 4.726349 4.100000 2.044759 5.196484 4.100359 4.779134 1.838534 2.298666 3.162164 3.304621 3.834797 6.038777 6.988695 5.994654 0.979605 1.553366 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:.5338,-1.6881,-.0726;1.9322,-1.7445,-.1967;.0112,-.8894,-1.1334;-.0352,-2.9572,-.1323;.2079,-1.0802,1.2439;.6719,-.1751,1.4587;-.8004,-.9816,1.437;.6215,.8917,-1.7478;-1.7425,-.5539,-1.7057;-2.2653,-.7681,1.7376;-2.7732,-1.4717,1.3122;1.3249,1.1255,1.792;.7292,1.8084,1.4116;-2.5059,.0648,1.2516;2.1104,1.1291,1.2053;1.0763,1.7473,-1.723;1.9141,1.5391,-1.2649;-2.5949,-.165,-1.9606;-3.2403,-.8675,-1.8111;-.348,2.8003,.3652;.1385,2.5447,-.4552;-.3052,3.7633,.4163;3.2444,.7921,-.1791;4.2004,.9217,-.2099;3.0954,-.1623,-.2713;-2.7964,1.4639,.3132;-1.9678,1.987,.3316;-2.7797,.9968,-.5477; 0.5885676 0.5201580 0.4016080 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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. 1 2.28424382e+00 1.24537660e+00 -8.70885475e-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 0.000251925 0.004178508 0.007290762 0.009450817 0.000782613 -0.002055001 -0.004607982 0.006452852 -0.005740824 -0.005017226 -0.009013799 0.000586355 -0.000059596 0.000472671 0.001531453 -0.001188335 -0.003726843 -0.001276887 0.003807761 -0.000298338 -0.002332472 -0.001606895 -0.002233717 -0.002419688 0.002173783 0.001247693 -0.003161291 -0.001925192 0.000290112 0.002151116 -0.001107823 -0.002174856 0.000289536 0.001337951 0.002193327 0.001927835 -0.001033055 0.000619201 -0.000192992 -0.000059746 -0.000390997 0.000475659 0.000896044 0.000188437 -0.001341357 -0.000776558 0.002187160 -0.000538645 0.003362025 -0.001128150 0.001798080 -0.003059299 0.001179718 0.000452340 0.001621564 -0.003201495 0.002198116 -0.000906533 -0.001673426 0.001064529 0.000140913 0.000233498 -0.000468762 -0.000977080 0.002440159 0.000693343 -0.002414117 0.001810989 0.000754390 0.002688412 0.001715527 -0.000341766 -0.000338632 -0.004688896 -0.000346847 -0.002190885 0.001461728 0.001104789 0.002223910 0.002244468 -0.000436062 -0.000686153 -0.001168143 -0.001665709 0.009450817 0.002658462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558910388957 -936.558910740968 -0.000000352010 -936.558910741164 -0.000000000196 -936.558910744859 -0.000000003695 -936.558910744951 -0.000000000092 -936.558910745 5 9.335129903651e+02 -4.129118803355e+03 1.304169216269e+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) PT79021.600S Fri May 5 16:33:47 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 0.903430 -0.414829 -0.383412 -0.423606 -0.945105 0.570784 0.600429 0.296311 0.299646 -0.785930 0.322922 -0.769660 0.409884 0.462059 0.386369 -0.657423 0.386421 -0.577818 0.301751 -0.779914 0.438447 0.335878 -0.659220 0.355227 0.317291 -0.799594 0.405750 0.403914 -0.00000 -24.66014 -24.65724 -24.65142 -19.16395 -19.14183 -19.13547 -19.13205 -19.13189 -19.13022 -19.12516 -19.11529 -6.87529 -1.21362 -1.17075 -1.16790 -1.06487 -1.03410 -1.02648 -1.02389 -1.01966 -1.01409 -1.00642 -0.99716 -0.59964 -0.58134 -0.55620 -0.55389 -0.54365 -0.54041 -0.53334 -0.53170 -0.52729 -0.52481 -0.51254 -0.50488 -0.44260 -0.44092 -0.43498 -0.42844 -0.42314 -0.41348 -0.40608 -0.40326 -0.40116 -0.40050 -0.38852 -0.38107 -0.37938 -0.37383 -0.33929 -0.33742 -0.33233 -0.32969 -0.32836 -0.32366 -0.31680 -0.00621 0.01578 0.02638 0.03239 0.05592 0.07380 0.07975 0.08242 0.08768 0.10651 0.11421 0.12524 0.12853 0.13888 0.14183 0.14412 0.15196 0.15521 0.15815 0.17638 0.17905 0.18265 0.18802 0.19080 0.19272 0.20011 0.20963 0.21209 0.21485 0.22364 0.23106 0.23561 0.23894 0.24545 0.24751 0.25395 0.26175 0.26551 0.26924 0.27593 0.27913 0.28201 0.28335 0.28562 0.29168 0.29987 0.30024 0.30449 0.30866 0.31221 0.31854 0.33781 0.34205 0.35886 0.37348 0.38904 0.39256 0.39837 0.42355 0.43924 0.44283 0.44721 0.46458 0.47378 0.48738 0.50154 0.50922 0.52035 0.52382 0.53172 0.53999 0.54894 0.56212 0.57413 0.57656 0.59095 0.59605 0.60753 0.61764 0.62970 0.64567 0.65045 0.65909 0.66801 0.68184 0.70595 0.72407 0.77891 0.93269 0.95026 0.95826 0.96191 0.97301 0.98199 0.99533 1.00138 1.01216 1.01723 1.03392 1.04301 1.04426 1.04962 1.06363 1.06404 1.07235 1.08200 1.09174 1.10187 1.10270 1.11174 1.13768 1.13825 1.15655 1.17813 1.23582 1.25013 1.26208 1.26922 1.27523 1.29270 1.29889 1.30885 1.31737 1.32389 1.33607 1.33790 1.35605 1.35873 1.37001 1.37536 1.38553 1.39420 1.40144 1.41284 1.42140 1.43987 1.44983 1.45253 1.46705 1.48372 1.49252 1.49936 1.52467 1.53683 1.54663 1.57203 1.58192 1.58335 1.59442 1.60654 1.61210 1.63357 1.65490 1.66697 1.68459 1.70855 1.72151 1.73799 1.75588 1.75886 1.77435 1.80854 1.84262 1.86189 1.87210 1.98914 2.00692 2.01694 2.03243 2.03616 2.05335 2.09745 2.12743 2.15995 2.18406 2.21049 2.23467 2.27216 2.29448 2.30754 2.32436 2.35641 2.36172 2.38941 2.39780 2.41364 2.45991 2.47126 2.52949 2.57815 2.60984 2.64966 2.67430 2.70253 2.71259 2.71380 2.72717 2.74865 2.77069 2.79675 2.84123 2.85198 2.90927 2.92915 3.07380 3.08036 3.08368 3.09476 3.11534 3.11887 3.12936 3.13645 3.15217 3.15504 3.16508 3.17213 3.19044 3.19762 3.22678 3.27552 3.30103 3.31214 3.32066 3.32715 3.34158 3.34681 3.37028 3.46343 3.60109 3.67363 3.69598 3.70087 3.72288 3.73074 3.74445 3.77663 3.79619 3.80483 3.81429 3.81972 3.83081 3.83436 3.87674 3.89425 3.90491 3.91664 3.91859 3.93016 3.93429 3.94149 3.94860 3.95125 3.97210 4.08032 4.23466 4.24985 4.38789 4.64749 4.65621 4.98233 4.99552 5.00390 5.03482 5.03966 5.04360 5.07487 5.09883 5.35672 5.37617 5.39365 5.42365 5.43997 5.44815 5.49253 5.56296 5.62859 5.64140 5.65710 5.66559 5.66906 5.70824 5.73275 5.79007 6.32406 6.32991 6.34214 6.39071 6.43075 6.44953 6.53154 6.62901 6.66691 14.55307 49.87397 49.90053 49.90552 49.91558 49.93253 49.93665 49.95299 49.97906 66.82975 66.84114 66.85133 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 0.993474 -0.415671 -0.449841 -0.407541 -0.921360 0.587964 0.598886 0.306052 0.307253 -0.743949 0.314741 -0.762651 0.397665 0.426445 0.377916 -0.659520 0.366624 -0.622102 0.300954 -0.762957 0.409907 0.347482 -0.699722 0.378327 0.324727 -0.773040 0.397497 0.382441 -0.00000 1.04275372e+00 1.21464029e+00 -5.40283874e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6504 3.0873 -0.1373 4.0712 -57.4381 -77.3994 -94.4638 18.1532 1.3948 3.9207 18.9956 -0.9656 -18.0300 18.1532 1.3948 3.9207 97.6445 83.5898 -4.9245 -8.9205 -35.9678 -19.7998 6.0949 -20.7411 11.9950 -2.4016 -1110.1202 -1115.0961 -854.6255 262.5515 26.0074 41.1971 39.4910 -11.0644 38.0046 -473.5726 -443.3525 -354.8049 7.6937 10.7404 -10.4443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5589107 6.504E-9 7.98E-5 7.9558443,5.0484558,-13.0043001,15.3718777,-3.9951728,-0.5932484 C01 [X(B1F3H16O8)] 0.7658318 1.3807716 -0.269401 -0.000064155 0.000021776 -0.000079108 0.000097383 -0.000050022 0.000017349 -0.000125557 0.000113329 -0.000064235 -0.000025496 -0.000132656 0.000077383 -0.000126498 0.000127558 0.000255180 0.000157306 -0.000078402 -0.000138016 0.000001431 0.000054408 -0.000039219 0.000146331 -0.000020292 -0.000018983 0.000012465 -0.000012337 0.000036686 0.000163344 -0.000076923 0.000092963 -0.000055006 0.000054902 0.000068526 0.000136175 -0.000018851 0.000050093 -0.000090494 0.000067825 -0.000032019 -0.000059087 0.000065479 -0.000126614 -0.000071960 -0.000033261 -0.000002463 -0.000054828 -0.000041238 -0.000045178 0.000030795 -0.000007537 0.000035637 -0.000043299 0.000061470 0.000090764 -0.000066779 -0.000025982 -0.000112639 -0.000024607 0.000064811 -0.000032843 0.000011530 -0.000052975 0.000015087 0.000002509 0.000070330 0.000026822 -0.000009116 0.000002067 -0.000074571 0.000063560 0.000004992 0.000007709 -0.000021865 -0.000057711 0.000056258 -0.000116001 -0.000063331 0.000156298 0.000061675 -0.000034073 -0.000028575 0.000070245 -0.000003355 -0.000192292 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:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 8h2O-BF3/ CONF23 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:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; Optimization 8h2O-BF3/ CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 13 15 20 26 23 17 21 23 19 28 21 22 27 24 25 27 28 1.4049 1.4271 1.3921 1.4862 1.0395 1.0314 1.493 1.5106 0.9693 0.9709 0.9664 0.9939 0.9828 0.9804 1.7998 1.7095 1.821 0.9773 1.767 1.8726 0.9656 1.8385 0.9875 0.9652 1.8128 0.9653 0.9703 0.9801 0.9796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 19 13 13 13 21 21 22 15 15 15 17 17 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 21 21 19 28 28 21 22 27 22 27 27 17 24 25 24 25 25 27 28 28 108.7439 111.4965 108.2363 109.1844 110.4422 108.7357 116.1844 114.7966 108.3249 108.6139 104.828 105.5327 104.7027 102.7149 104.5629 162.3928 103.0794 99.6554 102.4055 104.7575 98.0226 105.8755 92.6075 119.5059 107.3544 106.2859 107.9808 119.2182 85.6773 128.0368 99.1312 129.1631 103.1876 106.3259 106.4292 95.1233 104.8659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 12 10 16 16 20 18 5 5 12 10 16 16 20 18 6 7 13 14 17 21 27 28 6 7 13 14 17 21 27 28 12 10 20 26 23 20 26 26 12 10 20 26 23 20 26 26 8 9 1 1 3 1 1 1 8 9 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.8909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4255 167.2485 174.5178 165.7757 167.5555 174.4197 169.5462 179.3855 182.7264 185.9227 179.6225 185.0214 175.9788 179.4958 186.0372 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 12 8 8 8 17 17 17 8 8 8 21 21 21 9 9 19 19 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 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 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 23 23 17 24 25 13 22 27 13 22 27 15 24 25 15 24 25 14 27 14 27 14 28 14 28 14 28 51.6284 179.4434 -67.3108 60.5042 172.9046 -59.2804 31.9651 -80.5506 163.0388 50.5232 87.3221 -21.8394 -43.7663 -152.9278 -32.7244 73.8255 -146.01 -39.4601 -78.8243 172.5906 29.4715 25.7933 -82.7918 134.0891 24.5634 -84.5499 60.436 -161.4067 -42.2483 79.4378 -160.2789 -27.3199 -25.1112 95.1722 -131.8689 -84.2059 137.7744 13.9208 16.3687 -121.651 114.4955 -51.6628 54.7097 54.9136 161.2861 -2.1226 -100.7974 95.6971 -2.9777 -142.4188 118.9064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00746 0.00039 0.00078 0.00096 0.00137 0.00193 0.00223 0.00286 0.00385 0.00440 0.00459 0.00551 0.00605 0.00660 0.00693 0.00772 0.00867 0.00945 0.01030 0.01068 0.01089 0.01150 0.01185 0.01238 0.01267 0.01323 0.01378 0.01456 0.01522 0.01583 0.01734 0.01791 0.01894 0.02017 0.02099 0.02371 0.02547 0.02807 0.03204 0.03527 0.03949 0.04370 0.04660 0.05020 0.05793 0.05901 0.06346 0.06529 0.06807 0.07161 0.08397 0.09534 0.10085 0.14705 0.18070 0.19095 0.26061 0.28002 0.29309 0.32119 0.33500 0.38527 0.40275 0.42000 0.43022 0.45312 0.45931 0.47223 0.47483 0.49410 0.50029 0.50633 0.52005 0.52305 0.52651 0.52703 0.52905 0.56527 Angle between quadratic step and forces= 65.11 degrees. 1 2 3 0.02576420 0.00047667 0.00000026 0.00035221 0.00002921 0.00002921 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65496 2.69679 2.63074 2.80846 1.96445 1.94906 2.82142 2.85461 1.83163 1.83478 1.82617 1.87815 1.85728 1.85268 3.40113 3.23045 3.44111 1.84680 3.33922 3.53870 1.82473 3.47433 1.86606 1.82405 3.42576 1.82418 1.83364 1.85218 1.85118 1.89794 1.94598 1.88908 1.90563 1.92758 1.89780 2.02780 2.00358 1.89063 1.89567 1.82959 1.84189 1.82741 1.79271 1.82497 2.83429 1.79907 1.73931 1.78731 1.82836 1.71082 1.84788 1.61631 2.08577 1.87369 1.85504 1.88462 2.08075 1.49535 2.23466 1.73017 2.25432 1.80096 1.85574 1.85754 1.66021 1.83026 3.15714 3.14902 2.91904 3.04591 2.89333 2.92440 3.04420 2.95914 3.13087 3.18918 3.24496 3.13500 3.22923 3.07141 3.13279 3.24696 0.90109 3.13188 -1.17480 1.05600 3.01775 -1.03464 0.55790 -1.40587 2.84556 0.88180 1.52406 -0.38117 -0.76387 -2.66909 -0.57115 1.28850 -2.54835 -0.68871 -1.37574 3.01227 0.51438 0.45018 -1.44499 2.34030 0.42871 -1.47567 1.05481 -2.81708 -0.73737 1.38645 -2.79739 -0.47682 -0.43827 1.66107 -2.30155 -1.46967 2.40462 0.24296 0.28569 -2.12321 1.99832 -0.90169 0.95486 0.95842 2.81497 -0.03705 -1.75925 1.67023 -0.05197 -2.48568 2.07531 0.00009 0.00017 0.00013 0.00009 -0.00002 -0.00007 0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00009 0.00014 -0.00005 0.00002 -0.00003 -0.00001 -0.00000 0.00009 -0.00004 0.00002 -0.00002 0.00007 0.00007 0.00007 0.00006 0.00004 0.00008 0.00016 0.00007 -0.00001 0.00003 0.00009 -0.00010 -0.00008 0.00002 -0.00017 0.00013 0.00006 -0.00007 -0.00004 -0.00006 0.00004 0.00002 0.00012 -0.00006 0.00005 0.00004 0.00000 -0.00003 0.00020 -0.00007 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00011 0.00015 -0.00003 0.00018 -0.00002 -0.00004 0.00001 -0.00004 0.00008 0.00013 0.00023 -0.00022 -0.00018 0.00004 0.00012 -0.00006 -0.00010 0.00000 -0.00011 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00005 0.00004 0.00010 -0.00008 -0.00012 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00002 -0.00002 -0.00000 -0.00002 -0.00003 -0.00006 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00004 0.00001 0.00009 0.00006 0.00007 -0.00008 0.00004 -0.00011 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00122 0.00003 0.00041 -0.00023 0.00043 -0.00028 -0.00203 0.00047 -0.00015 -0.00018 0.00074 0.00016 -0.00006 0.00033 -0.00069 -0.00118 -0.00036 0.00541 0.00789 -0.00007 -0.00340 -0.00027 0.00009 0.00359 0.00008 0.00006 0.00002 0.00054 -0.00008 0.00016 0.00058 0.00017 -0.00055 -0.00030 0.00008 -0.00354 0.00159 -0.00126 -0.00586 0.00038 -0.00414 -0.00158 0.00066 -0.00067 -0.00115 -0.00360 0.00059 0.00004 -0.00811 0.03163 -0.00149 -0.00453 -0.00571 0.00040 0.00911 0.00354 -0.00360 -0.00275 -0.00033 0.00933 -0.00576 0.00042 -0.00525 0.01416 -0.00240 0.00442 -0.00453 -0.00294 -0.00024 -0.01728 0.00131 0.01339 0.00882 -0.00494 -0.00644 -0.00160 0.01059 -0.00607 -0.00492 0.00622 -0.02829 0.00451 0.00346 0.00457 0.00353 0.00488 0.00384 0.01092 0.01461 0.01001 0.01370 -0.01863 -0.01816 -0.01529 -0.01482 0.00425 0.00571 0.00668 0.00813 0.00087 0.00207 0.00949 -0.00197 -0.00078 0.00665 -0.02395 -0.01911 0.02568 0.03348 0.03204 -0.00668 -0.01279 -0.00014 -0.00484 -0.01096 0.00170 -0.00132 -0.00396 -0.00096 -0.00700 -0.00965 -0.00664 -0.00067 0.00155 0.00407 0.00629 -0.00691 -0.02289 -0.00557 -0.02155 0.00276 -0.01322 0.00022 0.00122 0.00003 0.00042 -0.00022 0.00045 -0.00027 -0.00201 0.00047 -0.00015 -0.00018 0.00073 0.00013 -0.00007 0.00030 -0.00070 -0.00119 -0.00034 0.00541 0.00791 -0.00007 -0.00340 -0.00027 0.00009 0.00357 0.00008 0.00006 0.00000 0.00055 -0.00008 0.00016 0.00058 0.00017 -0.00055 -0.00030 0.00009 -0.00352 0.00159 -0.00123 -0.00584 0.00036 -0.00412 -0.00157 0.00063 -0.00070 -0.00115 -0.00358 0.00068 0.00003 -0.00811 0.03163 -0.00148 -0.00453 -0.00573 0.00038 0.00908 0.00351 -0.00357 -0.00279 -0.00036 0.00933 -0.00576 0.00045 -0.00513 0.01416 -0.00237 0.00448 -0.00450 -0.00295 -0.00026 -0.01726 0.00133 0.01330 0.00885 -0.00494 -0.00645 -0.00156 0.01058 -0.00615 -0.00491 0.00623 -0.02830 0.00450 0.00348 0.00456 0.00354 0.00487 0.00385 0.01093 0.01461 0.01003 0.01371 -0.01865 -0.01816 -0.01530 -0.01481 0.00428 0.00568 0.00672 0.00813 0.00085 0.00206 0.00945 -0.00199 -0.00078 0.00660 -0.02395 -0.01913 0.02568 0.03348 0.03203 -0.00670 -0.01280 -0.00011 -0.00487 -0.01097 0.00172 -0.00131 -0.00398 -0.00093 -0.00699 -0.00967 -0.00662 -0.00058 0.00146 0.00417 0.00621 -0.00691 -0.02291 -0.00558 -0.02158 0.00277 -0.01323 2.65518 2.69801 2.63077 2.80888 1.96423 1.94951 2.82115 2.85260 1.83210 1.83463 1.82598 1.87888 1.85741 1.85262 3.40143 3.22976 3.43992 1.84646 3.34463 3.54661 1.82466 3.47092 1.86579 1.82414 3.42933 1.82427 1.83370 1.85218 1.85173 1.89786 1.94614 1.88966 1.90580 1.92703 1.89750 2.02789 2.00006 1.89222 1.89444 1.82375 1.84225 1.82328 1.79114 1.82559 2.83358 1.79792 1.73573 1.78799 1.82840 1.70271 1.87951 1.61483 2.08124 1.86795 1.85542 1.89370 2.08426 1.49179 2.23187 1.72980 2.26365 1.79521 1.85618 1.85241 1.67437 1.82789 3.16162 3.14452 2.91609 3.04565 2.87607 2.92573 3.05749 2.96799 3.12592 3.18273 3.24340 3.14558 3.22308 3.06650 3.13902 3.21866 0.90558 3.13536 -1.17024 1.05954 3.02262 -1.03079 0.56883 -1.39126 2.85559 0.89550 1.50541 -0.39933 -0.77917 -2.68391 -0.56687 1.29418 -2.54163 -0.68058 -1.37489 3.01434 0.52382 0.44819 -1.44577 2.34690 0.40476 -1.49481 1.08049 -2.78360 -0.70535 1.37975 -2.81020 -0.47693 -0.44314 1.65009 -2.29983 -1.47098 2.40064 0.24203 0.27869 -2.13288 1.99170 -0.90227 0.95632 0.96259 2.82118 -0.04396 -1.78215 1.66465 -0.07355 -2.48291 2.06208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000074 0.138534 0.025779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.739958e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.8971131521 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) -0.0307122959 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.404946 0.000000 1.427080 2.301951 0.000000 1.392125 2.311993 2.297879 0.000000 1.486172 2.342948 2.393064 2.340046 0.000000 2.157035 2.606034 2.768712 3.281919 1.039543 0.000000 2.135000 3.273827 2.697142 2.636482 1.031398 1.678877 0.000000 3.077281 3.327728 1.980503 4.225575 3.606929 3.379681 3.959127 0.000000 3.022483 4.147051 1.874950 3.341646 3.575082 3.998234 3.308679 2.771257 0.000000 3.458074 4.723719 3.666028 3.641662 2.541289 3.009434 1.510594 4.820431 3.489295 0.000000 3.591805 4.948909 3.751405 3.433638 3.007503 3.683918 2.036580 5.145236 3.318516 0.966367 0.000000 3.466782 3.544057 3.787336 4.713916 2.532464 1.493031 3.013819 3.616592 4.946021 4.059401 4.875481 0.000000 3.803510 4.081312 3.777747 5.067462 2.940123 1.984931 3.181976 3.291526 4.626831 3.963859 4.799595 0.982829 0.000000 3.750489 5.006747 3.596480 4.141498 2.945504 3.193529 2.009508 4.411439 3.116292 0.993875 1.560783 4.011497 3.678533 0.000000 3.472089 3.202383 3.735132 4.805315 2.915885 1.958232 3.603070 3.315771 5.113851 4.798970 5.534044 0.980398 1.552964 4.737628 0.000000 3.849647 3.905716 2.904160 5.088987 4.189382 3.739216 4.577620 0.969255 3.638842 5.428511 5.864526 3.578146 3.154326 4.950828 3.166406 0.000000 3.706967 3.453052 3.088073 5.029856 4.008236 3.449553 4.585121 1.524226 4.236236 5.639658 6.138194 3.140490 2.939440 5.295539 2.511667 0.977287 0.000000 3.958960 5.108843 2.828484 4.206083 4.354537 4.728962 3.928239 3.392132 0.970926 3.761489 3.528565 5.577808 5.129892 3.221685 5.816985 4.146139 4.870179 0.000000 4.235557 5.489050 3.321371 4.178270 4.611759 5.145462 4.064058 4.244017 1.533859 3.681511 3.215363 6.147787 5.770909 3.284664 6.458724 5.047503 5.714677 0.965606 0.000000 4.595139 5.115705 3.998647 5.787446 4.017468 3.330037 3.956898 3.007903 4.181378 4.277095 5.002889 2.763966 1.799802 3.595182 3.089074 2.738213 3.060223 4.387582 5.153103 0.000000 4.268399 4.656316 3.502763 5.514104 4.003985 3.368197 4.110645 2.153230 3.834461 4.643443 5.266259 2.910596 2.091914 4.006993 2.940986 1.767038 2.195334 4.132789 4.989753 0.987475 0.000000 5.537196 5.976407 4.914201 6.748235 4.940440 4.189540 4.878683 3.713222 5.020591 5.110907 5.856503 3.392328 2.425328 4.383975 3.660122 3.247957 3.563542 5.130622 5.917745 0.965244 1.562495 0.000000 3.675555 2.855988 3.767229 4.981482 3.840626 3.199264 4.703005 3.057875 5.386208 6.038585 6.599997 2.771340 3.144703 5.970021 1.820957 2.827806 1.872598 6.179517 6.889725 4.151403 3.576873 4.667107 0.000000 4.502657 3.500579 4.656536 5.743934 4.696952 4.054343 5.598540 3.895564 6.303463 6.960907 7.528413 3.509616 3.932544 6.917009 2.532572 3.568105 2.592610 7.100855 7.818532 4.954606 4.381032 5.363550 0.965316 0.000000 2.988160 1.965241 3.283962 4.198999 3.387592 2.977615 4.332086 3.067773 5.061220 5.756709 6.217910 3.008292 3.509205 5.809035 2.195043 3.135324 2.297220 5.935689 6.558099 4.586801 4.013016 5.238956 0.970321 1.549178 0.000000 4.601559 5.736998 3.938691 5.231496 4.045326 4.003421 3.350756 4.032020 3.042694 2.700469 3.100980 4.391662 3.708810 1.709483 4.998479 4.384537 4.968418 2.804306 3.185130 2.789922 3.220651 3.391744 6.097919 7.037301 6.139956 0.000000 4.464074 5.423372 3.786361 5.328723 3.869620 3.593442 3.376045 3.496857 3.264584 3.107400 3.684151 3.703618 2.910682 2.197899 4.258039 3.680373 4.221210 3.206042 3.789295 1.812832 2.316610 2.434412 5.371691 6.282921 5.533387 0.980131 0.000000 4.291119 5.462535 3.419006 4.831004 4.055792 4.160770 3.430863 3.608200 2.195717 2.932871 3.090739 4.726349 4.100000 2.044759 5.196484 4.100359 4.779134 1.838534 2.298666 3.162164 3.304621 3.834797 6.038777 6.988695 5.994654 0.979605 1.553366 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:.5338,-1.6881,-.0726;1.9322,-1.7445,-.1967;.0112,-.8894,-1.1334;-.0352,-2.9572,-.1323;.2079,-1.0802,1.2439;.6719,-.1751,1.4587;-.8004,-.9816,1.437;.6215,.8917,-1.7478;-1.7425,-.5539,-1.7057;-2.2653,-.7681,1.7376;-2.7732,-1.4717,1.3122;1.3249,1.1255,1.792;.7292,1.8084,1.4116;-2.5059,.0648,1.2516;2.1104,1.1291,1.2053;1.0763,1.7473,-1.723;1.9141,1.5391,-1.2649;-2.5949,-.165,-1.9606;-3.2403,-.8675,-1.8111;-.348,2.8003,.3652;.1385,2.5447,-.4552;-.3052,3.7633,.4163;3.2444,.7921,-.1791;4.2004,.9217,-.2099;3.0954,-.1623,-.2713;-2.7964,1.4639,.3132;-1.9678,1.987,.3316;-2.7797,.9968,-.5477; 0.5885676 0.5201580 0.4016080 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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. 1 Closed 1 1 1 -936.558910744915 -936.558910745 1 9.335129868981e+02 -4.129118806823e+03 1.304169223204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.04D+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= 1.72D+00 1.77D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.36D-02 1.56D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.02D-05 7.86D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.80D-07 4.74D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.12D-10 1.41D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.13D-13 3.83D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.40D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.978 1.101 106.426 -0.159 1.038 98.542 102.858 1.946 101.113 0.185 1.021 91.368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7955.700S Fri May 5 16:50:24 2023 -24.66014 -24.65724 -24.65142 -19.16396 -19.14183 -19.13547 -19.13204 -19.13189 -19.13022 -19.12516 -19.11529 -6.87529 -1.21363 -1.17075 -1.16790 -1.06487 -1.03409 -1.02648 -1.02389 -1.01966 -1.01409 -1.00642 -0.99716 -0.59964 -0.58134 -0.55620 -0.55389 -0.54365 -0.54041 -0.53334 -0.53170 -0.52729 -0.52481 -0.51254 -0.50488 -0.44260 -0.44092 -0.43498 -0.42844 -0.42314 -0.41348 -0.40608 -0.40326 -0.40116 -0.40050 -0.38852 -0.38107 -0.37938 -0.37383 -0.33928 -0.33742 -0.33233 -0.32969 -0.32836 -0.32366 -0.31680 -0.00621 0.01578 0.02638 0.03239 0.05592 0.07380 0.07975 0.08242 0.08768 0.10651 0.11421 0.12524 0.12853 0.13888 0.14183 0.14412 0.15196 0.15521 0.15815 0.17638 0.17905 0.18265 0.18802 0.19080 0.19272 0.20011 0.20963 0.21209 0.21485 0.22364 0.23106 0.23561 0.23894 0.24545 0.24751 0.25395 0.26175 0.26551 0.26924 0.27593 0.27913 0.28201 0.28335 0.28562 0.29168 0.29987 0.30024 0.30449 0.30866 0.31221 0.31854 0.33781 0.34205 0.35886 0.37348 0.38904 0.39256 0.39837 0.42355 0.43924 0.44283 0.44721 0.46458 0.47378 0.48738 0.50154 0.50922 0.52035 0.52382 0.53172 0.53999 0.54894 0.56212 0.57413 0.57656 0.59095 0.59605 0.60753 0.61764 0.62970 0.64567 0.65045 0.65909 0.66801 0.68184 0.70595 0.72407 0.77891 0.93269 0.95026 0.95826 0.96191 0.97301 0.98199 0.99533 1.00138 1.01216 1.01723 1.03392 1.04301 1.04426 1.04962 1.06363 1.06404 1.07235 1.08200 1.09174 1.10187 1.10270 1.11174 1.13768 1.13825 1.15655 1.17813 1.23582 1.25013 1.26208 1.26922 1.27523 1.29270 1.29889 1.30885 1.31737 1.32389 1.33607 1.33790 1.35605 1.35873 1.37001 1.37536 1.38553 1.39420 1.40144 1.41284 1.42140 1.43987 1.44983 1.45253 1.46705 1.48372 1.49252 1.49936 1.52467 1.53683 1.54663 1.57203 1.58192 1.58335 1.59442 1.60654 1.61210 1.63357 1.65490 1.66697 1.68459 1.70855 1.72151 1.73799 1.75588 1.75886 1.77435 1.80854 1.84262 1.86189 1.87210 1.98914 2.00692 2.01694 2.03243 2.03616 2.05335 2.09745 2.12743 2.15995 2.18406 2.21049 2.23467 2.27216 2.29448 2.30754 2.32436 2.35641 2.36172 2.38941 2.39780 2.41364 2.45991 2.47126 2.52949 2.57815 2.60984 2.64966 2.67430 2.70253 2.71259 2.71380 2.72717 2.74865 2.77069 2.79675 2.84123 2.85198 2.90927 2.92915 3.07380 3.08036 3.08368 3.09476 3.11534 3.11887 3.12936 3.13645 3.15217 3.15504 3.16508 3.17213 3.19044 3.19762 3.22678 3.27552 3.30103 3.31214 3.32066 3.32715 3.34158 3.34681 3.37028 3.46343 3.60109 3.67363 3.69598 3.70088 3.72288 3.73074 3.74445 3.77663 3.79619 3.80483 3.81429 3.81972 3.83081 3.83436 3.87674 3.89425 3.90491 3.91664 3.91859 3.93016 3.93429 3.94149 3.94860 3.95125 3.97210 4.08032 4.23466 4.24985 4.38789 4.64749 4.65621 4.98233 4.99552 5.00390 5.03482 5.03966 5.04360 5.07487 5.09883 5.35672 5.37617 5.39365 5.42365 5.43997 5.44815 5.49254 5.56296 5.62859 5.64140 5.65710 5.66559 5.66906 5.70824 5.73275 5.79007 6.32406 6.32991 6.34214 6.39071 6.43075 6.44953 6.53154 6.62901 6.66691 14.55307 49.87397 49.90053 49.90552 49.91558 49.93253 49.93664 49.95299 49.97906 66.82975 66.84114 66.85133 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 0.993475 -0.415671 -0.449841 -0.407541 -0.921361 0.587965 0.598887 0.306052 0.307252 -0.743950 0.314741 -0.762652 0.397665 0.426445 0.377916 -0.659520 0.366624 -0.622102 0.300954 -0.762956 0.409906 0.347481 -0.699721 0.378326 0.324727 -0.773041 0.397497 0.382442 -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 0.993475 -0.415671 -0.449841 -0.407541 0.265490 -0.002763 0.012929 0.013156 -0.013896 -0.005569 0.003332 0.006898 -0.00000 1.04275256e+00 1.21464123e+00 -5.40285032e-02 1.08977502e+02 1.10056417e+00 1.06425697e+02 -1.58514140e-01 1.03830788e+00 9.85421763e+01 -86.1168 -16.7403 -12.5048 -0.0008 -0.0005 0.0009 11.8133 23.9670 40.9551 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 -86.1040 23.0114 40.9021 47.9834 52.6161 69.7398 72.0609 89.1064 98.1147 111.9839 134.1846 139.9573 166.7019 174.9423 187.4345 191.9826 205.2937 212.1565 223.5575 240.7468 260.8717 266.3114 270.1817 300.0130 309.4588 316.7104 340.8023 353.0044 377.8785 382.9253 415.1138 433.6061 460.5123 485.8893 494.7941 505.3501 515.0815 525.8992 571.1047 616.7946 628.7771 669.5138 722.5198 736.2254 746.2936 799.9813 847.0191 860.0448 927.3807 982.2463 1034.8150 1085.9685 1155.1135 1326.8791 1588.8844 1599.9370 1600.5967 1642.5998 1643.7636 1651.6108 1661.1977 1757.3624 2324.7102 2564.8250 3210.8672 3333.1926 3448.8022 3491.4672 3506.7047 3519.5996 3571.2357 3699.4006 3717.2458 3754.8095 3811.9627 3829.6609 3832.6970 3842.9387 2.6780 6.7905 6.6966 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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 -936.5589107 5.49E-9 7.98E-5 0.2091668 0.2322668 -936.326644 -936.3256998 -936.4015154 7.955841,5.0484605,-13.0043015,15.3718833,-3.9951711,-0.593246 C01 [X(B1F3H16O8)] 0.7658305 1.3807723 -0.269401 2.3058874 -0.0191454 0.0031241 -0.085789 2.3482983 0.0461492 -0.0123916 0.0589063 2.4009994 -1.2875086 -0.1420567 0.1950271 -0.134416 -0.6966915 0.0362462 0.2103453 0.0335816 -0.6509442 -0.9969654 0.1800675 -0.3404608 0.173137 -0.8205906 0.2504319 -0.319566 0.2460845 -1.0150966 -0.6143036 -0.1542724 0.0055685 -0.1204116 -1.3043883 0.016402 0.0120488 0.0103427 -0.601459 -1.3592707 -0.2200615 0.2940081 -0.2274168 -1.4383444 -0.2826391 0.2893235 -0.2879008 -1.2423076 0.5071944 0.4266209 0.0900749 0.4362525 1.6617143 0.1456846 0.0920153 0.1316233 0.3863641 1.5777 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0.2902927 0.0289861 0.2512697 0.6631262 108.0978909|1.5144592|107.0097562|-1.9889269|0.1962755|98.8377282 -0.000064190 0.000021641 -0.000079164 0.000097442 -0.000050026 0.000017339 -0.000125575 0.000113358 -0.000064273 -0.000025489 -0.000132615 0.000077378 -0.000126399 0.000127463 0.000255255 0.000157350 -0.000078211 -0.000138008 0.000001244 0.000054410 -0.000039172 0.000146329 -0.000020289 -0.000018995 0.000012412 -0.000012344 0.000036653 0.000163396 -0.000076940 0.000092991 -0.000055003 0.000054887 0.000068509 0.000136175 -0.000018908 0.000050204 -0.000090568 0.000067852 -0.000032052 -0.000059096 0.000065518 -0.000126646 -0.000071906 -0.000033274 -0.000002545 -0.000054821 -0.000041257 -0.000045217 0.000030810 -0.000007542 0.000035644 -0.000043309 0.000061412 0.000090841 -0.000066728 -0.000025908 -0.000112672 -0.000024521 0.000064888 -0.000033044 0.000011398 -0.000052863 0.000015346 0.000002536 0.000070160 0.000026797 -0.000008967 0.000001995 -0.000074592 0.000063378 0.000004911 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; 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/ CONF23 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 56 954.8971131521 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) -0.0307122959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404946 0.000000 1.427080 2.301951 0.000000 1.392125 2.311993 2.297879 0.000000 1.486172 2.342948 2.393064 2.340046 0.000000 2.157035 2.606034 2.768712 3.281919 1.039543 0.000000 2.135000 3.273827 2.697142 2.636482 1.031398 1.678877 0.000000 3.077281 3.327728 1.980503 4.225575 3.606929 3.379681 3.959127 0.000000 3.022483 4.147051 1.874950 3.341646 3.575082 3.998234 3.308679 2.771257 0.000000 3.458074 4.723719 3.666028 3.641662 2.541289 3.009434 1.510594 4.820431 3.489295 0.000000 3.591805 4.948909 3.751405 3.433638 3.007503 3.683918 2.036580 5.145236 3.318516 0.966367 0.000000 3.466782 3.544057 3.787336 4.713916 2.532464 1.493031 3.013819 3.616592 4.946021 4.059401 4.875481 0.000000 3.803510 4.081312 3.777747 5.067462 2.940123 1.984931 3.181976 3.291526 4.626831 3.963859 4.799595 0.982829 0.000000 3.750489 5.006747 3.596480 4.141498 2.945504 3.193529 2.009508 4.411439 3.116292 0.993875 1.560783 4.011497 3.678533 0.000000 3.472089 3.202383 3.735132 4.805315 2.915885 1.958232 3.603070 3.315771 5.113851 4.798970 5.534044 0.980398 1.552964 4.737628 0.000000 3.849647 3.905716 2.904160 5.088987 4.189382 3.739216 4.577620 0.969255 3.638842 5.428511 5.864526 3.578146 3.154326 4.950828 3.166406 0.000000 3.706967 3.453052 3.088073 5.029856 4.008236 3.449553 4.585121 1.524226 4.236236 5.639658 6.138194 3.140490 2.939440 5.295539 2.511667 0.977287 0.000000 3.958960 5.108843 2.828484 4.206083 4.354537 4.728962 3.928239 3.392132 0.970926 3.761489 3.528565 5.577808 5.129892 3.221685 5.816985 4.146139 4.870179 0.000000 4.235557 5.489050 3.321371 4.178270 4.611759 5.145462 4.064058 4.244017 1.533859 3.681511 3.215363 6.147787 5.770909 3.284664 6.458724 5.047503 5.714677 0.965606 0.000000 4.595139 5.115705 3.998647 5.787446 4.017468 3.330037 3.956898 3.007903 4.181378 4.277095 5.002889 2.763966 1.799802 3.595182 3.089074 2.738213 3.060223 4.387582 5.153103 0.000000 4.268399 4.656316 3.502763 5.514104 4.003985 3.368197 4.110645 2.153230 3.834461 4.643443 5.266259 2.910596 2.091914 4.006993 2.940986 1.767038 2.195334 4.132789 4.989753 0.987475 0.000000 5.537196 5.976407 4.914201 6.748235 4.940440 4.189540 4.878683 3.713222 5.020591 5.110907 5.856503 3.392328 2.425328 4.383975 3.660122 3.247957 3.563542 5.130622 5.917745 0.965244 1.562495 0.000000 3.675555 2.855988 3.767229 4.981482 3.840626 3.199264 4.703005 3.057875 5.386208 6.038585 6.599997 2.771340 3.144703 5.970021 1.820957 2.827806 1.872598 6.179517 6.889725 4.151403 3.576873 4.667107 0.000000 4.502657 3.500579 4.656536 5.743934 4.696952 4.054343 5.598540 3.895564 6.303463 6.960907 7.528413 3.509616 3.932544 6.917009 2.532572 3.568105 2.592610 7.100855 7.818532 4.954606 4.381032 5.363550 0.965316 0.000000 2.988160 1.965241 3.283962 4.198999 3.387592 2.977615 4.332086 3.067773 5.061220 5.756709 6.217910 3.008292 3.509205 5.809035 2.195043 3.135324 2.297220 5.935689 6.558099 4.586801 4.013016 5.238956 0.970321 1.549178 0.000000 4.601559 5.736998 3.938691 5.231496 4.045326 4.003421 3.350756 4.032020 3.042694 2.700469 3.100980 4.391662 3.708810 1.709483 4.998479 4.384537 4.968418 2.804306 3.185130 2.789922 3.220651 3.391744 6.097919 7.037301 6.139956 0.000000 4.464074 5.423372 3.786361 5.328723 3.869620 3.593442 3.376045 3.496857 3.264584 3.107400 3.684151 3.703618 2.910682 2.197899 4.258039 3.680373 4.221210 3.206042 3.789295 1.812832 2.316610 2.434412 5.371691 6.282921 5.533387 0.980131 0.000000 4.291119 5.462535 3.419006 4.831004 4.055792 4.160770 3.430863 3.608200 2.195717 2.932871 3.090739 4.726349 4.100000 2.044759 5.196484 4.100359 4.779134 1.838534 2.298666 3.162164 3.304621 3.834797 6.038777 6.988695 5.994654 0.979605 1.553366 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:.5338,-1.6881,-.0726;1.9322,-1.7445,-.1967;.0112,-.8894,-1.1334;-.0352,-2.9572,-.1323;.2079,-1.0802,1.2439;.6719,-.1751,1.4587;-.8004,-.9816,1.437;.6215,.8917,-1.7478;-1.7425,-.5539,-1.7057;-2.2653,-.7681,1.7376;-2.7732,-1.4717,1.3122;1.3249,1.1255,1.792;.7292,1.8084,1.4116;-2.5059,.0648,1.2516;2.1104,1.1291,1.2053;1.0763,1.7473,-1.723;1.9141,1.5391,-1.2649;-2.5949,-.165,-1.9606;-3.2403,-.8675,-1.8111;-.348,2.8003,.3652;.1385,2.5447,-.4552;-.3052,3.7633,.4163;3.2444,.7921,-.1791;4.2004,.9217,-.2099;3.0954,-.1623,-.2713;-2.7964,1.4639,.3132;-1.9678,1.987,.3316;-2.7797,.9968,-.5477; 0.5885676 0.5201580 0.4016080 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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. 1 Closed 1 1 1 -936.558910744936 -936.558910745 1 9.335129948619e+02 -4.129118808537e+03 1.304169216954e+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. PT108S Fri May 5 16:50:38 2023 -24.66014 -24.65724 -24.65142 -19.16395 -19.14183 -19.13547 -19.13205 -19.13189 -19.13022 -19.12516 -19.11528 -6.87529 -1.21362 -1.17075 -1.16790 -1.06487 -1.03410 -1.02648 -1.02389 -1.01966 -1.01409 -1.00642 -0.99716 -0.59964 -0.58134 -0.55620 -0.55389 -0.54365 -0.54041 -0.53334 -0.53170 -0.52729 -0.52481 -0.51254 -0.50488 -0.44260 -0.44092 -0.43498 -0.42844 -0.42314 -0.41348 -0.40608 -0.40326 -0.40116 -0.40050 -0.38852 -0.38107 -0.37938 -0.37383 -0.33929 -0.33742 -0.33233 -0.32969 -0.32836 -0.32366 -0.31680 -0.00621 0.01578 0.02638 0.03239 0.05592 0.07380 0.07975 0.08242 0.08768 0.10651 0.11421 0.12524 0.12853 0.13888 0.14183 0.14412 0.15196 0.15521 0.15815 0.17638 0.17905 0.18265 0.18802 0.19080 0.19272 0.20011 0.20963 0.21209 0.21485 0.22364 0.23106 0.23561 0.23894 0.24545 0.24751 0.25395 0.26175 0.26551 0.26924 0.27593 0.27913 0.28201 0.28335 0.28562 0.29168 0.29987 0.30024 0.30449 0.30866 0.31221 0.31854 0.33781 0.34205 0.35886 0.37348 0.38904 0.39256 0.39837 0.42355 0.43924 0.44283 0.44721 0.46458 0.47378 0.48738 0.50154 0.50922 0.52035 0.52382 0.53172 0.53999 0.54894 0.56212 0.57413 0.57656 0.59095 0.59605 0.60753 0.61764 0.62970 0.64567 0.65045 0.65909 0.66801 0.68184 0.70595 0.72407 0.77891 0.93269 0.95026 0.95826 0.96191 0.97301 0.98199 0.99533 1.00138 1.01216 1.01723 1.03392 1.04301 1.04426 1.04962 1.06363 1.06404 1.07235 1.08200 1.09174 1.10187 1.10270 1.11174 1.13768 1.13825 1.15655 1.17813 1.23582 1.25013 1.26208 1.26922 1.27523 1.29270 1.29889 1.30885 1.31737 1.32389 1.33607 1.33790 1.35605 1.35873 1.37001 1.37536 1.38553 1.39420 1.40144 1.41284 1.42140 1.43987 1.44983 1.45253 1.46705 1.48372 1.49252 1.49936 1.52467 1.53683 1.54663 1.57203 1.58192 1.58335 1.59442 1.60654 1.61210 1.63357 1.65490 1.66697 1.68459 1.70855 1.72151 1.73799 1.75588 1.75886 1.77435 1.80854 1.84262 1.86189 1.87210 1.98914 2.00692 2.01694 2.03243 2.03616 2.05335 2.09745 2.12743 2.15995 2.18406 2.21049 2.23467 2.27216 2.29448 2.30754 2.32436 2.35641 2.36172 2.38941 2.39780 2.41364 2.45991 2.47126 2.52949 2.57815 2.60984 2.64966 2.67430 2.70253 2.71259 2.71380 2.72717 2.74865 2.77069 2.79675 2.84123 2.85198 2.90927 2.92915 3.07380 3.08036 3.08368 3.09476 3.11534 3.11887 3.12936 3.13645 3.15217 3.15504 3.16508 3.17213 3.19044 3.19762 3.22678 3.27552 3.30103 3.31214 3.32066 3.32715 3.34158 3.34681 3.37028 3.46343 3.60109 3.67363 3.69598 3.70087 3.72288 3.73074 3.74445 3.77663 3.79619 3.80483 3.81429 3.81972 3.83081 3.83436 3.87674 3.89425 3.90491 3.91664 3.91859 3.93016 3.93429 3.94149 3.94860 3.95125 3.97210 4.08032 4.23466 4.24985 4.38789 4.64749 4.65621 4.98233 4.99552 5.00390 5.03482 5.03966 5.04360 5.07487 5.09883 5.35672 5.37617 5.39365 5.42365 5.43997 5.44815 5.49253 5.56296 5.62859 5.64140 5.65710 5.66559 5.66906 5.70824 5.73275 5.79007 6.32406 6.32991 6.34214 6.39071 6.43075 6.44953 6.53154 6.62901 6.66691 14.55307 49.87397 49.90053 49.90551 49.91558 49.93253 49.93665 49.95299 49.97906 66.82975 66.84114 66.85133 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 0.993473 -0.415671 -0.449841 -0.407541 -0.921360 0.587964 0.598886 0.306052 0.307253 -0.743949 0.314741 -0.762651 0.397665 0.426445 0.377916 -0.659519 0.366624 -0.622103 0.300954 -0.762958 0.409907 0.347482 -0.699723 0.378327 0.324728 -0.773040 0.397497 0.382441 -0.00000 2.6504 3.0873 -0.1373 4.0712 -57.4381 -77.3994 -94.4638 18.1531 1.3948 3.9207 18.9956 -0.9656 -18.0300 18.1531 1.3948 3.9207 97.6446 83.5898 -4.9245 -8.9205 -35.9678 -19.7998 6.0949 -20.7410 11.9950 -2.4016 -1110.1196 -1115.0959 -854.6255 262.5516 26.0074 41.1971 39.4910 -11.0644 38.0046 -473.5725 -443.3525 -354.8049 7.6937 10.7404 -10.4443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589107 RMSD=8.372e-09 Dipole=0.7658323,1.3807714,-0.2694012 Quadrupole=7.9558481,5.0484528,-13.0043009,15.3718772,-3.9951736,-0.59325 PG=C01 [X(B1F3H16O8)] 0 0.8672364232 -1.5474673647 -0.1122985385 0 2.2126224113 -1.3515459608 -0.4664534999 0 0.0392071603 -0.9311036217 -1.0977016566 0 0.552723311 -2.9012364121 -0.032279306 0 0.6412683436 -0.9254279632 1.2183827904 0 0.9489778147 0.062183278 1.3212788662 0 -0.3237867974 -1.0031174877 1.5739312746 0 0.1882348347 0.8880273255 -1.8664309475 0 -1.814078089 -0.9650425853 -1.3798695342 0 -1.7363185919 -1.0457587656 2.1076254152 0 -2.1587810367 -1.8577458823 1.7976780358 0 1.3818271325 1.4804030131 1.4957360353 0 0.6127265616 2.0144791602 1.1970727415 0 -2.2072048111 -0.3056639354 1.640386166 0 2.049275394 1.5911421528 0.7862076661 0 0.4667893427 1.812853482 -1.9474183188 0 1.3905668508 1.7942823081 -1.6290170479 0 -2.7549265636 -0.7586332424 -1.5019173927 0 -3.2202125172 -1.5572857309 -1.2225282369 0 -0.7874146269 2.7183776096 0.311963934 0 -0.3960371361 2.5040563731 -0.568943131 0 -0.9245530969 3.673777283 0.3220203389 0 2.9944936765 1.380047416 -0.7558321163 0 3.8903144083 1.6824446809 -0.9505014083 0 3.0206150787 0.410643602 -0.7889543306 0 -2.9074759916 0.9504364997 0.7161764304 0 -2.2035708118 1.6182770402 0.5777479502 0 -2.9363972323 0.4389951476 -0.1188183522 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:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; 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/ CONF23 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 56 954.8971131521 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) -0.0307122959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404946 0.000000 1.427080 2.301951 0.000000 1.392125 2.311993 2.297879 0.000000 1.486172 2.342948 2.393064 2.340046 0.000000 2.157035 2.606034 2.768712 3.281919 1.039543 0.000000 2.135000 3.273827 2.697142 2.636482 1.031398 1.678877 0.000000 3.077281 3.327728 1.980503 4.225575 3.606929 3.379681 3.959127 0.000000 3.022483 4.147051 1.874950 3.341646 3.575082 3.998234 3.308679 2.771257 0.000000 3.458074 4.723719 3.666028 3.641662 2.541289 3.009434 1.510594 4.820431 3.489295 0.000000 3.591805 4.948909 3.751405 3.433638 3.007503 3.683918 2.036580 5.145236 3.318516 0.966367 0.000000 3.466782 3.544057 3.787336 4.713916 2.532464 1.493031 3.013819 3.616592 4.946021 4.059401 4.875481 0.000000 3.803510 4.081312 3.777747 5.067462 2.940123 1.984931 3.181976 3.291526 4.626831 3.963859 4.799595 0.982829 0.000000 3.750489 5.006747 3.596480 4.141498 2.945504 3.193529 2.009508 4.411439 3.116292 0.993875 1.560783 4.011497 3.678533 0.000000 3.472089 3.202383 3.735132 4.805315 2.915885 1.958232 3.603070 3.315771 5.113851 4.798970 5.534044 0.980398 1.552964 4.737628 0.000000 3.849647 3.905716 2.904160 5.088987 4.189382 3.739216 4.577620 0.969255 3.638842 5.428511 5.864526 3.578146 3.154326 4.950828 3.166406 0.000000 3.706967 3.453052 3.088073 5.029856 4.008236 3.449553 4.585121 1.524226 4.236236 5.639658 6.138194 3.140490 2.939440 5.295539 2.511667 0.977287 0.000000 3.958960 5.108843 2.828484 4.206083 4.354537 4.728962 3.928239 3.392132 0.970926 3.761489 3.528565 5.577808 5.129892 3.221685 5.816985 4.146139 4.870179 0.000000 4.235557 5.489050 3.321371 4.178270 4.611759 5.145462 4.064058 4.244017 1.533859 3.681511 3.215363 6.147787 5.770909 3.284664 6.458724 5.047503 5.714677 0.965606 0.000000 4.595139 5.115705 3.998647 5.787446 4.017468 3.330037 3.956898 3.007903 4.181378 4.277095 5.002889 2.763966 1.799802 3.595182 3.089074 2.738213 3.060223 4.387582 5.153103 0.000000 4.268399 4.656316 3.502763 5.514104 4.003985 3.368197 4.110645 2.153230 3.834461 4.643443 5.266259 2.910596 2.091914 4.006993 2.940986 1.767038 2.195334 4.132789 4.989753 0.987475 0.000000 5.537196 5.976407 4.914201 6.748235 4.940440 4.189540 4.878683 3.713222 5.020591 5.110907 5.856503 3.392328 2.425328 4.383975 3.660122 3.247957 3.563542 5.130622 5.917745 0.965244 1.562495 0.000000 3.675555 2.855988 3.767229 4.981482 3.840626 3.199264 4.703005 3.057875 5.386208 6.038585 6.599997 2.771340 3.144703 5.970021 1.820957 2.827806 1.872598 6.179517 6.889725 4.151403 3.576873 4.667107 0.000000 4.502657 3.500579 4.656536 5.743934 4.696952 4.054343 5.598540 3.895564 6.303463 6.960907 7.528413 3.509616 3.932544 6.917009 2.532572 3.568105 2.592610 7.100855 7.818532 4.954606 4.381032 5.363550 0.965316 0.000000 2.988160 1.965241 3.283962 4.198999 3.387592 2.977615 4.332086 3.067773 5.061220 5.756709 6.217910 3.008292 3.509205 5.809035 2.195043 3.135324 2.297220 5.935689 6.558099 4.586801 4.013016 5.238956 0.970321 1.549178 0.000000 4.601559 5.736998 3.938691 5.231496 4.045326 4.003421 3.350756 4.032020 3.042694 2.700469 3.100980 4.391662 3.708810 1.709483 4.998479 4.384537 4.968418 2.804306 3.185130 2.789922 3.220651 3.391744 6.097919 7.037301 6.139956 0.000000 4.464074 5.423372 3.786361 5.328723 3.869620 3.593442 3.376045 3.496857 3.264584 3.107400 3.684151 3.703618 2.910682 2.197899 4.258039 3.680373 4.221210 3.206042 3.789295 1.812832 2.316610 2.434412 5.371691 6.282921 5.533387 0.980131 0.000000 4.291119 5.462535 3.419006 4.831004 4.055792 4.160770 3.430863 3.608200 2.195717 2.932871 3.090739 4.726349 4.100000 2.044759 5.196484 4.100359 4.779134 1.838534 2.298666 3.162164 3.304621 3.834797 6.038777 6.988695 5.994654 0.979605 1.553366 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:.5338,-1.6881,-.0726;1.9322,-1.7445,-.1967;.0112,-.8894,-1.1334;-.0352,-2.9572,-.1323;.2079,-1.0802,1.2439;.6719,-.1751,1.4587;-.8004,-.9816,1.437;.6215,.8917,-1.7478;-1.7425,-.5539,-1.7057;-2.2653,-.7681,1.7376;-2.7732,-1.4717,1.3122;1.3249,1.1255,1.792;.7292,1.8084,1.4116;-2.5059,.0648,1.2516;2.1104,1.1291,1.2053;1.0763,1.7473,-1.723;1.9141,1.5391,-1.2649;-2.5949,-.165,-1.9606;-3.2403,-.8675,-1.8111;-.348,2.8003,.3652;.1385,2.5447,-.4552;-.3052,3.7633,.4163;3.2444,.7921,-.1791;4.2004,.9217,-.2099;3.0954,-.1623,-.2713;-2.7964,1.4639,.3132;-1.9678,1.987,.3316;-2.7797,.9968,-.5477; 0.5885676 0.5201580 0.4016080 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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. 1 Closed 1 1 1 -936.558910744936 -936.558910745 1 9.335129948619e+02 -4.129118808537e+03 1.304169216954e+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 7.6526 162.01 0.0274 0.000 56 57 0.67104 56 58 -0.14149 56 59 0.10190 -936.277681034 2 Singlet-A 7.8134 158.68 0.0259 0.000 54 57 -0.12092 55 57 0.66251 55 58 0.11727 55 59 0.10798 3 Singlet-A 7.8763 157.42 0.0803 0.000 53 57 0.23411 54 57 0.59845 54 58 -0.17840 55 57 0.11820 4 Singlet-A 7.9920 155.14 0.0162 0.000 51 58 -0.10867 52 57 -0.15205 53 57 0.60415 53 59 0.10851 54 57 -0.22823 5 Singlet-A 8.0941 153.18 0.0696 0.000 51 57 -0.10496 52 57 0.65175 53 57 0.14364 6 Singlet-A 8.1516 152.10 0.0825 0.000 50 58 0.19688 51 57 0.62479 51 58 0.11125 52 58 0.13558 7 Singlet-A 8.2281 150.68 0.0592 0.000 50 57 0.64039 51 58 0.19318 8 Singlet-A 8.4471 146.78 0.0073 0.000 56 57 0.13882 56 58 0.67808 9 Singlet-A 8.5821 144.47 0.0039 0.000 55 57 -0.13210 55 58 0.67735 10 Singlet-A 8.7009 142.50 0.0116 0.000 53 57 0.12487 53 58 0.19220 54 57 0.15416 54 58 0.53858 56 59 -0.31594 11 Singlet-A 8.7169 142.24 0.0057 0.000 53 58 0.24891 54 57 0.12544 54 58 0.22017 56 57 -0.10767 56 59 0.55837 56 60 0.10999 56 61 0.11302 12 Singlet-A 8.7662 141.43 0.0051 0.000 51 57 0.21695 52 58 -0.40545 53 58 0.41085 54 58 -0.23582 56 59 -0.14620 13 Singlet-A 8.7968 140.94 0.0087 0.000 52 57 -0.10186 52 58 0.52128 53 58 0.36579 53 59 0.10015 54 58 -0.16033 14 Singlet-A 8.8598 139.94 0.0107 0.000 50 57 -0.12639 50 58 0.12045 51 58 0.21922 53 58 -0.10203 55 59 -0.32559 56 60 0.48968 15 Singlet-A 8.8668 139.83 0.0221 0.000 50 57 -0.19551 50 58 0.11383 51 58 0.48850 53 58 0.10606 55 59 0.35157 16 Singlet-A 8.8726 139.74 0.0178 0.000 50 58 -0.10943 51 58 -0.21522 55 59 0.41112 56 60 0.46168 17 Singlet-A 8.9389 138.70 0.0230 0.000 50 58 0.47650 51 57 -0.11822 51 58 -0.16539 53 59 0.26647 53 61 0.11857 54 59 -0.20071 55 59 0.16559 55 60 -0.11412 18 Singlet-A 8.9865 137.97 0.0140 0.000 50 58 0.37458 51 58 -0.15709 53 58 0.17603 53 59 -0.35012 53 61 -0.13569 54 59 0.26183 55 59 -0.11812 19 Singlet-A 9.0452 137.07 0.0010 0.000 55 60 0.66360 20 Singlet-A 9.0634 136.80 0.0178 0.000 53 59 0.36987 54 59 0.55103 54 60 -0.14102 PT5263.200S Fri May 5 17:01:37 2023 -24.66014 -24.65724 -24.65142 -19.16395 -19.14183 -19.13547 -19.13205 -19.13189 -19.13022 -19.12516 -19.11528 -6.87529 -1.21362 -1.17075 -1.16790 -1.06487 -1.03410 -1.02648 -1.02389 -1.01966 -1.01409 -1.00642 -0.99716 -0.59964 -0.58134 -0.55620 -0.55389 -0.54365 -0.54041 -0.53334 -0.53170 -0.52729 -0.52481 -0.51254 -0.50488 -0.44260 -0.44092 -0.43498 -0.42844 -0.42314 -0.41348 -0.40608 -0.40326 -0.40116 -0.40050 -0.38852 -0.38107 -0.37938 -0.37383 -0.33929 -0.33742 -0.33233 -0.32969 -0.32836 -0.32366 -0.31680 -0.00621 0.01578 0.02638 0.03239 0.05592 0.07380 0.07975 0.08242 0.08768 0.10651 0.11421 0.12524 0.12853 0.13888 0.14183 0.14412 0.15196 0.15521 0.15815 0.17638 0.17905 0.18265 0.18802 0.19080 0.19272 0.20011 0.20963 0.21209 0.21485 0.22364 0.23106 0.23561 0.23894 0.24545 0.24751 0.25395 0.26175 0.26551 0.26924 0.27593 0.27913 0.28201 0.28335 0.28562 0.29168 0.29987 0.30024 0.30449 0.30866 0.31221 0.31854 0.33781 0.34205 0.35886 0.37348 0.38904 0.39256 0.39837 0.42355 0.43924 0.44283 0.44721 0.46458 0.47378 0.48738 0.50154 0.50922 0.52035 0.52382 0.53172 0.53999 0.54894 0.56212 0.57413 0.57656 0.59095 0.59605 0.60753 0.61764 0.62970 0.64567 0.65045 0.65909 0.66801 0.68184 0.70595 0.72407 0.77891 0.93269 0.95026 0.95826 0.96191 0.97301 0.98199 0.99533 1.00138 1.01216 1.01723 1.03392 1.04301 1.04426 1.04962 1.06363 1.06404 1.07235 1.08200 1.09174 1.10187 1.10270 1.11174 1.13768 1.13825 1.15655 1.17813 1.23582 1.25013 1.26208 1.26922 1.27523 1.29270 1.29889 1.30885 1.31737 1.32389 1.33607 1.33790 1.35605 1.35873 1.37001 1.37536 1.38553 1.39420 1.40144 1.41284 1.42140 1.43987 1.44983 1.45253 1.46705 1.48372 1.49252 1.49936 1.52467 1.53683 1.54663 1.57203 1.58192 1.58335 1.59442 1.60654 1.61210 1.63357 1.65490 1.66697 1.68459 1.70855 1.72151 1.73799 1.75588 1.75886 1.77435 1.80854 1.84262 1.86189 1.87210 1.98914 2.00692 2.01694 2.03243 2.03616 2.05335 2.09745 2.12743 2.15995 2.18406 2.21049 2.23467 2.27216 2.29448 2.30754 2.32436 2.35641 2.36172 2.38941 2.39780 2.41364 2.45991 2.47126 2.52949 2.57815 2.60984 2.64966 2.67430 2.70253 2.71259 2.71380 2.72717 2.74865 2.77069 2.79675 2.84123 2.85198 2.90927 2.92915 3.07380 3.08036 3.08368 3.09476 3.11534 3.11887 3.12936 3.13645 3.15217 3.15504 3.16508 3.17213 3.19044 3.19762 3.22678 3.27552 3.30103 3.31214 3.32066 3.32715 3.34158 3.34681 3.37028 3.46343 3.60109 3.67363 3.69598 3.70087 3.72288 3.73074 3.74445 3.77663 3.79619 3.80483 3.81429 3.81972 3.83081 3.83436 3.87674 3.89425 3.90491 3.91664 3.91859 3.93016 3.93429 3.94149 3.94860 3.95125 3.97210 4.08032 4.23466 4.24985 4.38789 4.64749 4.65621 4.98233 4.99552 5.00390 5.03482 5.03966 5.04360 5.07487 5.09883 5.35672 5.37617 5.39365 5.42365 5.43997 5.44815 5.49253 5.56296 5.62859 5.64140 5.65710 5.66559 5.66906 5.70824 5.73275 5.79007 6.32406 6.32991 6.34214 6.39071 6.43075 6.44953 6.53154 6.62901 6.66691 14.55307 49.87397 49.90053 49.90551 49.91558 49.93253 49.93665 49.95299 49.97906 66.82975 66.84114 66.85133 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 0.993473 -0.415671 -0.449841 -0.407541 -0.921360 0.587964 0.598886 0.306052 0.307253 -0.743949 0.314741 -0.762651 0.397665 0.426445 0.377916 -0.659519 0.366624 -0.622103 0.300954 -0.762958 0.409907 0.347482 -0.699723 0.378327 0.324728 -0.773040 0.397497 0.382441 0.00000 2.6504 3.0873 -0.1373 4.0712 -57.4381 -77.3994 -94.4638 18.1531 1.3948 3.9207 18.9956 -0.9656 -18.0300 18.1531 1.3948 3.9207 97.6446 83.5898 -4.9245 -8.9205 -35.9678 -19.7998 6.0949 -20.7410 11.9950 -2.4016 -1110.1196 -1115.0959 -854.6255 262.5516 26.0074 41.1971 39.4910 -11.0644 38.0046 -473.5725 -443.3525 -354.8049 7.6937 10.7404 -10.4443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589107 RMSD=8.372e-09 PG=C01 [X(B1F3H16O8)] 0 0.8672364232 -1.5474673647 -0.1122985385 0 2.2126224113 -1.3515459608 -0.4664534999 0 0.0392071603 -0.9311036217 -1.0977016566 0 0.552723311 -2.9012364121 -0.032279306 0 0.6412683436 -0.9254279632 1.2183827904 0 0.9489778147 0.062183278 1.3212788662 0 -0.3237867974 -1.0031174877 1.5739312746 0 0.1882348347 0.8880273255 -1.8664309475 0 -1.814078089 -0.9650425853 -1.3798695342 0 -1.7363185919 -1.0457587656 2.1076254152 0 -2.1587810367 -1.8577458823 1.7976780358 0 1.3818271325 1.4804030131 1.4957360353 0 0.6127265616 2.0144791602 1.1970727415 0 -2.2072048111 -0.3056639354 1.640386166 0 2.049275394 1.5911421528 0.7862076661 0 0.4667893427 1.812853482 -1.9474183188 0 1.3905668508 1.7942823081 -1.6290170479 0 -2.7549265636 -0.7586332424 -1.5019173927 0 -3.2202125172 -1.5572857309 -1.2225282369 0 -0.7874146269 2.7183776096 0.311963934 0 -0.3960371361 2.5040563731 -0.568943131 0 -0.9245530969 3.673777283 0.3220203389 0 2.9944936765 1.380047416 -0.7558321163 0 3.8903144083 1.6824446809 -0.9505014083 0 3.0206150787 0.410643602 -0.7889543306 0 -2.9074759916 0.9504364997 0.7161764304 0 -2.2035708118 1.6182770402 0.5777479502 0 -2.9363972323 0.4389951476 -0.1188183522 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:.8672,-1.5475,-.1123;2.2126,-1.3515,-.4665;.0392,-.9311,-1.0977;.5527,-2.9012,-.0323;.6413,-.9254,1.2184;.949,.0622,1.3213;-.3238,-1.0031,1.5739;.1882,.888,-1.8664;-1.8141,-.965,-1.3799;-1.7363,-1.0458,2.1076;-2.1588,-1.8577,1.7977;1.3818,1.4804,1.4957;.6127,2.0145,1.1971;-2.2072,-.3057,1.6404;2.0493,1.5911,.7862;.4668,1.8129,-1.9474;1.3906,1.7943,-1.629;-2.7549,-.7586,-1.5019;-3.2202,-1.5573,-1.2225;-.7874,2.7184,.312;-.396,2.5041,-.5689;-.9246,3.6738,.322;2.9945,1.38,-.7558;3.8903,1.6824,-.9505;3.0206,.4106,-.789;-2.9075,.9504,.7162;-2.2036,1.6183,.5777;-2.9364,.439,-.1188; 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/ CONF23 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 56 954.8971131521 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) -0.0307122959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404946 0.000000 1.427080 2.301951 0.000000 1.392125 2.311993 2.297879 0.000000 1.486172 2.342948 2.393064 2.340046 0.000000 2.157035 2.606034 2.768712 3.281919 1.039543 0.000000 2.135000 3.273827 2.697142 2.636482 1.031398 1.678877 0.000000 3.077281 3.327728 1.980503 4.225575 3.606929 3.379681 3.959127 0.000000 3.022483 4.147051 1.874950 3.341646 3.575082 3.998234 3.308679 2.771257 0.000000 3.458074 4.723719 3.666028 3.641662 2.541289 3.009434 1.510594 4.820431 3.489295 0.000000 3.591805 4.948909 3.751405 3.433638 3.007503 3.683918 2.036580 5.145236 3.318516 0.966367 0.000000 3.466782 3.544057 3.787336 4.713916 2.532464 1.493031 3.013819 3.616592 4.946021 4.059401 4.875481 0.000000 3.803510 4.081312 3.777747 5.067462 2.940123 1.984931 3.181976 3.291526 4.626831 3.963859 4.799595 0.982829 0.000000 3.750489 5.006747 3.596480 4.141498 2.945504 3.193529 2.009508 4.411439 3.116292 0.993875 1.560783 4.011497 3.678533 0.000000 3.472089 3.202383 3.735132 4.805315 2.915885 1.958232 3.603070 3.315771 5.113851 4.798970 5.534044 0.980398 1.552964 4.737628 0.000000 3.849647 3.905716 2.904160 5.088987 4.189382 3.739216 4.577620 0.969255 3.638842 5.428511 5.864526 3.578146 3.154326 4.950828 3.166406 0.000000 3.706967 3.453052 3.088073 5.029856 4.008236 3.449553 4.585121 1.524226 4.236236 5.639658 6.138194 3.140490 2.939440 5.295539 2.511667 0.977287 0.000000 3.958960 5.108843 2.828484 4.206083 4.354537 4.728962 3.928239 3.392132 0.970926 3.761489 3.528565 5.577808 5.129892 3.221685 5.816985 4.146139 4.870179 0.000000 4.235557 5.489050 3.321371 4.178270 4.611759 5.145462 4.064058 4.244017 1.533859 3.681511 3.215363 6.147787 5.770909 3.284664 6.458724 5.047503 5.714677 0.965606 0.000000 4.595139 5.115705 3.998647 5.787446 4.017468 3.330037 3.956898 3.007903 4.181378 4.277095 5.002889 2.763966 1.799802 3.595182 3.089074 2.738213 3.060223 4.387582 5.153103 0.000000 4.268399 4.656316 3.502763 5.514104 4.003985 3.368197 4.110645 2.153230 3.834461 4.643443 5.266259 2.910596 2.091914 4.006993 2.940986 1.767038 2.195334 4.132789 4.989753 0.987475 0.000000 5.537196 5.976407 4.914201 6.748235 4.940440 4.189540 4.878683 3.713222 5.020591 5.110907 5.856503 3.392328 2.425328 4.383975 3.660122 3.247957 3.563542 5.130622 5.917745 0.965244 1.562495 0.000000 3.675555 2.855988 3.767229 4.981482 3.840626 3.199264 4.703005 3.057875 5.386208 6.038585 6.599997 2.771340 3.144703 5.970021 1.820957 2.827806 1.872598 6.179517 6.889725 4.151403 3.576873 4.667107 0.000000 4.502657 3.500579 4.656536 5.743934 4.696952 4.054343 5.598540 3.895564 6.303463 6.960907 7.528413 3.509616 3.932544 6.917009 2.532572 3.568105 2.592610 7.100855 7.818532 4.954606 4.381032 5.363550 0.965316 0.000000 2.988160 1.965241 3.283962 4.198999 3.387592 2.977615 4.332086 3.067773 5.061220 5.756709 6.217910 3.008292 3.509205 5.809035 2.195043 3.135324 2.297220 5.935689 6.558099 4.586801 4.013016 5.238956 0.970321 1.549178 0.000000 4.601559 5.736998 3.938691 5.231496 4.045326 4.003421 3.350756 4.032020 3.042694 2.700469 3.100980 4.391662 3.708810 1.709483 4.998479 4.384537 4.968418 2.804306 3.185130 2.789922 3.220651 3.391744 6.097919 7.037301 6.139956 0.000000 4.464074 5.423372 3.786361 5.328723 3.869620 3.593442 3.376045 3.496857 3.264584 3.107400 3.684151 3.703618 2.910682 2.197899 4.258039 3.680373 4.221210 3.206042 3.789295 1.812832 2.316610 2.434412 5.371691 6.282921 5.533387 0.980131 0.000000 4.291119 5.462535 3.419006 4.831004 4.055792 4.160770 3.430863 3.608200 2.195717 2.932871 3.090739 4.726349 4.100000 2.044759 5.196484 4.100359 4.779134 1.838534 2.298666 3.162164 3.304621 3.834797 6.038777 6.988695 5.994654 0.979605 1.553366 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:.5338,-1.6881,-.0726;1.9322,-1.7445,-.1967;.0112,-.8894,-1.1334;-.0352,-2.9572,-.1323;.2079,-1.0802,1.2439;.6719,-.1751,1.4587;-.8004,-.9816,1.437;.6215,.8917,-1.7478;-1.7425,-.5539,-1.7057;-2.2653,-.7681,1.7376;-2.7732,-1.4717,1.3122;1.3249,1.1255,1.792;.7292,1.8084,1.4116;-2.5059,.0648,1.2516;2.1104,1.1291,1.2053;1.0763,1.7473,-1.723;1.9141,1.5391,-1.2649;-2.5949,-.165,-1.9606;-3.2403,-.8675,-1.8111;-.348,2.8003,.3652;.1385,2.5447,-.4552;-.3052,3.7633,.4163;3.2444,.7921,-.1791;4.2004,.9217,-.2099;3.0954,-.1623,-.2713;-2.7964,1.4639,.3132;-1.9678,1.987,.3316;-2.7797,.9968,-.5477; 0.5885676 0.5201580 0.4016080 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= 4.09D-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= 677 674 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565083321650 -936.602530015239 -0.037446693589 -936.602698268811 -0.000168253572 -936.602851398882 -0.000153130071 -936.602861082017 -0.000009683135 -936.602861974263 -0.000000892246 -936.602862009891 -0.000000035628 -936.602862020867 -0.000000010976 -936.602862020923 -0.000000000056 -936.602862020974 -0.000000000051 -936.602862021 10 9.333931280890e+02 -4.129441337997e+03 1.304567661911e+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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0.37590 0.38822 0.40612 0.41207 0.41731 0.42024 0.42954 0.43657 0.45505 0.46185 0.47056 0.48470 0.49726 0.50159 0.50718 0.51254 0.51673 0.53045 0.53456 0.54726 0.55147 0.56021 0.56411 0.57954 0.58250 0.59284 0.59845 0.60022 0.60692 0.61175 0.62636 0.63042 0.63853 0.65543 0.66287 0.66841 0.67392 0.68387 0.69690 0.70620 0.71148 0.72146 0.73285 0.74438 0.75205 0.76921 0.78074 0.78496 0.80206 0.81902 0.82146 0.83177 0.84896 0.85369 0.86121 0.86599 0.87325 0.87852 0.89120 0.89754 0.90559 0.91613 0.92405 0.92661 0.93510 0.94331 0.95320 0.95676 0.97204 0.97503 0.98692 0.99105 0.99612 1.01270 1.01708 1.02360 1.03062 1.03763 1.04521 1.04857 1.05460 1.06037 1.06939 1.07322 1.08026 1.09268 1.10079 1.10509 1.11332 1.12123 1.12649 1.13307 1.13757 1.14867 1.16609 1.18038 1.18943 1.19645 1.20617 1.20746 1.21865 1.22158 1.22961 1.24256 1.25205 1.26189 1.26837 1.27322 1.28095 1.29241 1.29755 1.30683 1.31723 1.32717 1.33859 1.34207 1.34552 1.36302 1.37300 1.37621 1.38533 1.39329 1.39808 1.41271 1.41318 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5.75111 5.76380 5.78202 5.79525 5.81853 5.82853 5.87505 5.89204 5.92164 5.95496 5.96824 6.10633 6.43964 6.47254 6.50604 6.51633 6.55152 6.58447 6.63863 6.64190 6.64260 6.64655 6.66501 6.70434 6.74603 6.74963 6.76108 6.79559 6.85591 6.90259 6.91493 6.93897 6.94449 6.95713 6.97099 6.98319 6.99563 7.00452 7.01888 7.03271 7.03884 7.05093 7.06320 7.08848 7.10119 7.11617 7.14001 7.16114 7.18437 7.22678 7.34910 7.36579 7.39660 7.44125 7.45039 7.65084 8.05308 8.05931 14.35569 14.35881 14.37822 14.38394 14.38770 14.39298 14.40091 14.40895 14.42172 14.42383 14.42684 14.43414 14.43901 14.44200 14.44860 14.45087 14.46113 14.47162 14.47587 14.49116 14.49984 14.50208 14.52909 14.59066 14.66900 14.67660 14.68009 14.68729 14.69281 14.70250 14.71492 14.77672 14.93617 15.03959 15.05553 15.05987 15.07487 15.08342 15.08434 15.09665 15.99809 19.32044 19.34075 19.35786 19.36446 19.37911 19.39371 19.39946 19.40705 19.44237 19.47817 19.51232 19.57651 19.60755 19.64154 19.65482 50.01758 50.01879 50.03484 50.04568 50.06002 50.07018 50.09701 50.12894 66.98704 67.06539 67.07760 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 1.320791 -0.464195 -0.502594 -0.482023 -1.262903 0.744200 0.714349 0.345738 0.397932 -0.806066 0.283916 -0.845527 0.423797 0.501902 0.379341 -0.734345 0.370523 -0.696098 0.285389 -0.763944 0.462415 0.301926 -0.658740 0.337212 0.352203 -0.879424 0.439381 0.434846 -0.00000 2.5126 3.2403 0.0113 4.1003 -56.9670 -76.8145 -92.9417 17.6961 1.3049 3.6805 18.6074 -1.2401 -17.3673 17.6961 1.3049 3.6805 94.3328 83.1982 -4.0349 -8.7779 -33.7542 -18.9723 5.1455 -19.4680 11.9999 -2.4452 -1104.4772 -1111.6957 -841.8482 256.6341 25.7196 39.6602 38.5439 -9.9696 35.1917 -469.5396 -437.6953 -351.2224 7.4407 8.5809 -10.3445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF23water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.602862 RMSD=2.262e-09 Dipole=0.7108637,1.4335779,-0.2047919 Quadrupole=7.8078521,4.6962127,-12.5040647,15.0219929,-3.8999251,-0.6711502 PG=C01 [X(B1F3H16O8)] 0 0.8672364232 -1.5474673647 -0.1122985385 0 2.2126224113 -1.3515459608 -0.4664534999 0 0.0392071603 -0.9311036217 -1.0977016566 0 0.552723311 -2.9012364121 -0.032279306 0 0.6412683436 -0.9254279632 1.2183827904 0 0.9489778147 0.062183278 1.3212788662 0 -0.3237867974 -1.0031174877 1.5739312746 0 0.1882348347 0.8880273255 -1.8664309475 0 -1.814078089 -0.9650425853 -1.3798695342 0 -1.7363185919 -1.0457587656 2.1076254152 0 -2.1587810367 -1.8577458823 1.7976780358 0 1.3818271325 1.4804030131 1.4957360353 0 0.6127265616 2.0144791602 1.1970727415 0 -2.2072048111 -0.3056639354 1.640386166 0 2.049275394 1.5911421528 0.7862076661 0 0.4667893427 1.812853482 -1.9474183188 0 1.3905668508 1.7942823081 -1.6290170479 0 -2.7549265636 -0.7586332424 -1.5019173927 0 -3.2202125172 -1.5572857309 -1.2225282369 0 -0.7874146269 2.7183776096 0.311963934 0 -0.3960371361 2.5040563731 -0.568943131 0 -0.9245530969 3.673777283 0.3220203389 0 2.9944936765 1.380047416 -0.7558321163 0 3.8903144083 1.6824446809 -0.9505014083 0 3.0206150787 0.410643602 -0.7889543306 0 -2.9074759916 0.9504364997 0.7161764304 0 -2.2035708118 1.6182770402 0.5777479502 0 -2.9363972323 0.4389951476 -0.1188183522