Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF76 gas EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0782,-1.4036,1.1171;2.3108,-2.0077,.973;.4753,-1.2213,-.1988;.1951,-2.1908,1.8784;1.545,-.0971,2.5833;-.3062,.8562,1.6529;-1.1291,-1.9256,-.464;-1.3471,1.8239,.3444;.8556,.9716,-2.2755;-1.8213,.5179,1.7561;.8863,-.5082,-1.9163;-2.2593,-2.8984,-.9101;1.3504,3.6015,-1.8342;1.8124,2.4189,-.8764;2.2634,.9793,.7548;3.487,1.0489,-.2011;-1.0445,.1733,-2.6376;-2.2344,-.4685,-1.8734;-.5081,2.5225,-.9534;-1.7085,1.4668,-1.3139;-1.7492,-1.5705,2.36;-2.5591,-1.4428,1.0802;1.195,-.0461,1.6867;-1.198,1.2689,1.5747;.7268,.0917,-2.66;-2.0851,-1.9851,-.6606;1.1098,2.7284,-1.5111;2.7788,1.5833,.1724;-1.9563,.3574,-2.3056;-1.4112,2.2228,-.6706;-2.4728,-1.0582,1.9722; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6126340/Gau-369831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6126340/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF76 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 9-agua-BF3/ CONF76 gas 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 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 3 5 6 6 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 23 24 26 24 30 25 24 31 25 26 27 27 28 23 28 28 25 29 29 27 30 29 30 31 26 31 1.3802 1.4588 1.4068 1.4768 1.7721 1.9046 0.9638 1.7518 0.9858 0.9779 1.3579 1.0925 0.9688 0.9926 1.7192 0.9687 0.9627 0.9616 0.9961 1.6529 1.7497 0.9847 0.9626 1.7733 0.9877 0.9728 1.7236 0.9927 1.5085 1.0362 0.9677 1.8839 0.9752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 7 3 24 3 25 26 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 14 14 15 17 17 18 8 8 19 10 10 21 1 1 1 1 1 1 3 3 3 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 11 11 26 31 25 29 31 5 6 15 6 15 15 8 10 10 11 17 17 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.2443 111.8501 111.836 107.3743 105.41 110.8118 117.3537 140.4476 102.0744 159.9544 162.6622 152.704 159.223 159.4618 109.8073 113.4692 112.4306 110.8813 107.7414 102.1873 110.0136 103.7007 113.9441 103.6468 94.9316 100.5597 106.6629 92.4483 117.8415 108.6436 116.881 114.7564 112.2915 117.6852 105.903 104.772 101.9081 112.2911 108.7573 109.1021 107.7198 104.6131 106.2696 102.9442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 23 24 27 23 27 29 23 24 27 23 27 29 6 8 14 15 19 20 6 8 14 15 19 20 24 30 28 28 30 30 24 30 28 28 30 30 7 3 3 9 1 1 7 3 3 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0853 166.846 174.6432 171.7051 176.7019 179.0244 181.1549 179.8026 176.6937 186.9617 173.4396 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 4 4 23 23 2 2 2 3 3 3 4 4 4 1 11 1 7 1 1 5 5 15 15 3 3 1 1 5 5 6 6 6 6 10 10 31 31 24 24 3 3 13 13 19 19 29 29 25 25 13 13 14 14 17 17 18 18 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 11 11 27 27 27 27 17 17 17 17 27 27 27 27 29 29 29 29 22 22 22 22 3 3 3 3 3 3 23 23 23 23 23 23 23 23 23 7 7 11 11 24 24 24 24 24 24 26 26 28 28 28 28 28 28 30 30 30 30 24 24 31 31 25 25 28 28 28 28 25 25 29 29 30 30 30 30 30 30 30 30 26 26 31 31 7 11 7 11 7 11 5 6 15 5 6 15 5 6 15 26 26 25 25 8 10 8 10 8 10 12 22 14 16 14 16 14 16 19 20 19 20 6 8 21 22 9 17 15 16 15 16 9 11 18 20 8 20 8 20 8 19 8 19 7 12 10 21 123.8842 -51.153 2.3987 -172.6386 -115.7923 69.1705 -64.4666 170.8258 55.4717 176.9289 52.2213 -63.1328 61.0711 -63.6365 -178.9905 118.6842 -64.5452 -121.5262 62.9804 -83.4682 36.5477 153.1368 -86.8474 37.238 157.2538 160.8965 -79.0544 93.5304 -35.0149 -144.0354 87.4193 -27.3034 -155.8487 -31.9615 84.0114 -146.8661 -30.8932 -16.9455 102.638 34.8649 -73.6311 63.5049 -34.2681 151.5786 -88.7091 15.6602 135.3724 -42.5622 62.3286 -92.2827 24.8795 -125.3836 119.8074 6.142 -108.6669 -98.4852 17.5931 11.9892 128.0676 17.4304 127.7438 51.4315 -58.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1108.3006009465 31 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= 394 RedAO= T EigKep= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00143 0.00223 0.00365 0.00520 0.00616 0.00674 0.00734 0.00797 0.01004 0.01298 0.01515 0.01662 0.01751 0.02201 0.02317 0.02497 0.02647 0.02931 0.03219 0.03521 0.03714 0.04270 0.04473 0.04655 0.05008 0.05283 0.05749 0.06025 0.06092 0.06420 0.06612 0.06694 0.06750 0.06854 0.07007 0.07180 0.07643 0.07872 0.08075 0.08318 0.08545 0.08710 0.09024 0.09354 0.09479 0.10270 0.10478 0.10571 0.11041 0.11575 0.12130 0.12498 0.13261 0.13543 0.14355 0.15209 0.15831 0.16723 0.17461 0.19113 0.19237 0.21615 0.26195 0.28022 0.34005 0.34883 0.35510 0.43471 0.44436 0.46889 0.47932 0.48103 0.48973 0.49338 0.50010 0.51037 0.51110 0.52210 0.52966 0.53806 0.53892 0.54673 0.54885 0.54956 0.55234 0.58429 -9.54312094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.61405 2.74044 2.66581 2.78781 3.39212 3.70096 1.82080 3.34036 1.85916 1.84446 2.58833 2.05183 1.83330 1.87354 3.27012 1.83130 1.81923 1.81882 1.88541 3.10545 3.28718 1.86218 1.81924 3.38849 1.86187 1.84249 3.19137 1.87966 2.83007 1.96174 1.83208 3.71879 1.83618 1.90832 1.94716 1.94995 1.87882 1.84252 1.93260 2.08139 2.45126 1.72361 2.78138 2.86360 2.66304 2.77497 2.64407 1.92244 1.95470 1.88582 1.96414 1.92487 1.80731 1.91359 1.80817 1.98048 1.82458 1.82801 1.78506 1.86234 1.63590 2.10033 1.87496 2.07865 1.99100 1.93349 2.10370 1.84388 1.82334 1.77325 1.95479 1.90010 1.91496 1.87083 1.78884 1.88429 1.80032 2.96612 3.11405 2.99063 3.01590 3.02622 3.07186 3.12787 3.16964 3.14874 3.11326 3.24567 3.04328 2.07023 -0.76093 -0.04791 -2.87907 -2.11279 1.33923 -1.14736 2.93580 0.95629 3.06317 0.86315 -1.11636 1.03460 -1.16542 3.13825 2.01660 -1.32310 -2.52492 0.88970 -1.38848 0.67765 2.73623 -1.48083 0.62174 2.68787 2.90467 -1.22766 1.59445 -0.67605 -2.57101 1.44168 -0.45960 -2.73010 -0.46970 1.56222 -2.47585 -0.44394 -0.37182 1.70201 0.51840 -1.37475 1.60745 -0.29477 2.55784 -1.60662 0.18605 2.30477 -0.99650 0.90311 -1.57516 0.46009 -2.13982 2.12083 0.14151 -1.88103 -1.76743 0.26023 0.14877 2.17643 0.16173 2.11360 1.03564 -0.84958 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -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 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00008 0.00005 0.00000 0.00019 -0.00004 -0.00000 0.00016 -0.00002 -0.00001 0.00005 -0.00004 0.00002 -0.00002 0.00014 0.00001 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00001 -0.00000 -0.00010 0.00005 0.00001 0.00001 -0.00003 -0.00015 0.00003 0.00001 0.00025 -0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00023 -0.00019 0.00018 -0.00007 -0.00001 -0.00038 -0.00003 -0.00029 0.00009 0.00002 -0.00028 -0.00008 -0.00001 0.00024 0.00008 -0.00004 -0.00006 -0.00003 -0.00013 0.00006 -0.00001 -0.00027 0.00015 -0.00002 -0.00011 0.00008 0.00004 0.00000 -0.00003 -0.00000 0.00005 0.00001 -0.00002 0.00002 0.00006 0.00001 0.00012 -0.00001 -0.00029 -0.00001 0.00008 -0.00034 0.00004 0.00003 0.00020 -0.00001 0.00013 0.00002 0.00010 0.00001 -0.00019 0.00117 -0.00020 0.00117 -0.00019 0.00118 -0.00027 -0.00026 -0.00039 -0.00026 -0.00025 -0.00039 -0.00029 -0.00027 -0.00041 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2.61407 2.74035 2.66581 2.78783 3.39234 3.70094 1.82080 3.34063 1.85914 1.84445 2.58829 2.05182 1.83332 1.87351 3.27036 1.83130 1.81924 1.81883 1.88543 3.10541 3.28728 1.86219 1.81924 3.38856 1.86191 1.84250 3.19141 1.87962 2.82979 1.96180 1.83208 3.71876 1.83618 1.90832 1.94716 1.94995 1.87887 1.84245 1.93262 2.08097 2.45125 1.72379 2.78143 2.86365 2.66257 2.77494 2.64400 1.92256 1.95478 1.88548 1.96412 1.92487 1.80744 1.91367 1.80812 1.98041 1.82456 1.82761 1.78523 1.86233 1.63575 2.10044 1.87491 2.07850 1.99111 1.93315 2.10380 1.84377 1.82336 1.77341 1.95477 1.90007 1.91502 1.87085 1.78894 1.88421 1.80030 2.96581 3.11409 2.99089 3.01575 3.02622 3.07183 3.12806 3.16967 3.14889 3.11370 3.24577 3.04323 2.07030 -0.75954 -0.04786 -2.87770 -2.11276 1.34059 -1.14743 2.93560 0.95609 3.06314 0.86299 -1.11652 1.03453 -1.16562 3.13806 2.01788 -1.32266 -2.52545 0.89041 -1.38805 0.67792 2.73643 -1.48078 0.62181 2.68779 2.90354 -1.22874 1.59434 -0.67587 -2.57127 1.44170 -0.45972 -2.72992 -0.46954 1.56243 -2.47566 -0.44370 -0.37136 1.70250 0.51766 -1.37548 1.60660 -0.29524 2.55721 -1.60756 0.18568 2.30409 -0.99692 0.90260 -1.57476 0.46054 -2.13952 2.12108 0.14174 -1.88084 -1.76769 0.25996 0.14860 2.17626 0.16187 2.11366 1.03541 -0.84989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001411 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.768681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 3 5 6 6 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 23 24 26 24 30 25 24 31 25 26 27 27 28 23 28 28 25 29 29 27 30 29 30 31 26 31 1.3833 1.4502 1.4107 1.4752 1.795 1.9585 0.9635 1.7676 0.9838 0.976 1.3697 1.0858 0.9701 0.9914 1.7305 0.9691 0.9627 0.9625 0.9977 1.6433 1.7395 0.9854 0.9627 1.7931 0.9853 0.975 1.6888 0.9947 1.4976 1.0381 0.9695 1.9679 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 7 3 24 3 25 26 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 14 14 15 17 17 18 8 8 19 10 10 21 1 1 1 1 1 1 3 3 3 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 11 11 26 31 25 29 31 5 6 15 6 15 15 8 10 10 11 17 17 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.3387 111.5643 111.724 107.6484 105.5684 110.7298 119.2546 140.4469 98.7556 159.3614 164.0723 152.5811 158.9943 151.494 110.1475 111.9961 108.0498 112.537 110.2868 103.5514 109.6408 103.6005 113.4732 104.5406 104.737 102.2765 106.7045 93.7303 120.3398 107.427 119.0976 114.0759 110.7806 120.533 105.6468 104.4699 101.5995 112.0012 108.8677 109.7193 107.1905 102.4932 107.9618 103.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 23 24 27 23 27 29 23 24 27 23 27 6 8 14 15 19 20 6 8 14 15 19 24 30 28 28 30 30 24 30 28 28 30 7 3 3 9 1 1 7 3 3 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.9463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4218 171.3506 172.7983 173.3896 176.0047 179.2136 181.607 180.4095 178.3765 185.963 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 4 4 23 23 2 2 2 3 3 3 4 4 4 1 11 1 7 1 1 5 5 15 15 3 3 1 1 5 5 6 6 6 6 10 10 31 31 24 24 3 3 13 13 19 19 29 29 25 25 13 13 14 14 17 17 18 18 31 31 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 11 11 27 27 27 27 17 17 17 17 27 27 27 27 29 29 29 29 22 22 22 3 3 3 3 3 3 23 23 23 23 23 23 23 23 23 7 7 11 11 24 24 24 24 24 24 26 26 28 28 28 28 28 28 30 30 30 30 24 24 31 31 25 25 28 28 28 28 25 25 29 29 30 30 30 30 30 30 30 30 26 26 31 7 11 7 11 7 11 5 6 15 5 6 15 5 6 15 26 26 25 25 8 10 8 10 8 10 12 22 14 16 14 16 14 16 19 20 19 20 6 8 21 22 9 17 15 16 15 16 9 11 18 20 8 20 8 20 8 19 8 19 7 12 10 118.6155 -43.5981 -2.7448 -164.9584 -121.054 76.7324 -65.7391 168.2091 54.7913 175.5067 49.4548 -63.9629 59.2782 -66.7736 179.8086 115.5426 -75.8081 -144.6675 50.976 -79.5538 38.8266 156.7744 -84.8452 35.6233 154.0037 166.4256 -70.3399 91.3551 -38.7346 -147.308 82.6023 -26.3333 -156.423 -26.9117 89.5083 -141.856 -25.4359 -21.3034 97.5179 29.7019 -78.7676 92.1003 -16.889 146.5535 -92.0527 10.6599 132.0537 -57.0952 51.7444 -90.2499 26.3613 -122.6028 121.5145 8.1078 -107.7748 -101.2665 14.91 8.524 124.7005 9.2665 121.1002 59.3381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0351765195 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0782,-1.4036,1.1171;2.3108,-2.0077,.973;.4753,-1.2213,-.1988;.1951,-2.1908,1.8784;1.545,-.0971,2.5832;-.3062,.8562,1.6529;-1.1291,-1.9256,-.464;-1.3471,1.8239,.3444;.8556,.9716,-2.2755;-1.8212,.5179,1.7561;.8863,-.5082,-1.9163;-2.2593,-2.8984,-.9101;1.3505,3.6015,-1.8342;1.8124,2.4189,-.8764;2.2634,.9793,.7548;3.487,1.0489,-.2011;-1.0445,.1733,-2.6376;-2.2344,-.4685,-1.8734;-.5081,2.5225,-.9534;-1.7085,1.4668,-1.3139;-1.7492,-1.5705,2.36;-2.5591,-1.4428,1.0802;1.195,-.0461,1.6867;-1.198,1.2689,1.5747;.7268,.0917,-2.66;-2.0851,-1.9851,-.6606;1.1098,2.7284,-1.5111;2.7788,1.5833,.1724;-1.9563,.3574,-2.3056;-1.4112,2.2228,-.6706;-2.4728,-1.0582,1.9722; 0.000000 1.380219 0.000000 1.458808 2.315253 0.000000 1.406780 2.308534 2.309284 0.000000 2.018539 2.613354 3.185533 2.588961 0.000000 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5.497748 4.926180 3.351675 5.682471 3.482904 7.007494 3.707793 2.266568 1.554304 0.000000 4.592379 5.389916 3.194166 5.245873 5.833994 4.406735 3.022759 3.421754 2.092499 4.475111 2.170873 3.727702 4.258366 4.038013 4.806187 5.218978 0.000000 4.559667 5.579421 3.273185 4.790005 5.855207 4.231726 2.308954 3.310783 3.432750 3.783788 3.121271 2.614017 5.423841 5.070231 5.406792 6.150952 1.553031 0.000000 4.713536 5.672733 3.943685 5.543301 4.856477 3.099954 4.517779 1.695960 2.452160 3.617181 3.472292 5.696918 2.322568 2.324046 3.602844 4.324164 2.939819 3.573859 0.000000 4.681291 5.784184 3.638482 5.214596 5.312139 3.337815 3.544905 1.734429 2.782903 3.215297 3.316111 4.418342 3.766275 3.673438 4.504758 5.329763 1.966213 2.082067 1.638698 0.000000 3.093039 4.312603 3.408498 2.096928 3.615602 2.910568 2.913048 3.968149 5.893685 2.175153 5.134347 3.566160 7.344986 6.250944 5.017869 6.390549 5.339802 4.401297 5.410295 4.767010 0.000000 3.637682 4.903712 3.300399 2.963442 4.573165 3.269467 2.159347 3.561184 5.361974 2.201336 4.660868 2.483979 7.015979 6.152314 5.406380 6.663834 4.327600 3.127059 4.905697 3.862816 1.519901 0.000000 1.476807 2.366912 2.335385 2.374088 0.963801 1.751815 3.682269 3.429428 4.104893 3.069296 3.645628 5.177968 5.072077 3.609274 1.749668 3.164868 4.874695 4.961186 4.058104 4.441017 3.383112 4.051164 0.000000 3.540176 4.838381 3.485197 3.741977 3.226026 0.985783 3.790253 1.357918 4.373837 0.992606 4.437361 4.966652 4.853498 4.048823 3.568965 5.015144 4.355160 3.997785 2.904981 2.940078 2.997085 3.074189 2.732804 0.000000 4.077477 4.485018 2.800891 5.107754 5.310046 4.500258 3.512278 4.040837 0.968777 5.116277 0.968720 4.573835 3.659216 3.126531 3.848296 3.818546 1.773316 3.114720 3.216532 3.103782 5.839021 5.209736 4.374000 4.798304 0.000000 3.674839 4.689648 2.711507 3.418724 5.221539 4.073052 0.977854 4.007894 4.471849 3.489296 3.547828 0.962731 6.662615 5.884846 5.449748 6.361210 3.106455 1.947593 4.784411 3.533277 3.067384 1.883929 4.475296 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4.093976 3.963528 0.000000 4.770002 5.314442 4.023178 5.945806 5.008839 3.939333 5.138931 3.182738 1.998327 4.888805 3.095735 6.457202 0.962480 0.997716 3.085433 3.230153 3.530432 4.614108 1.688800 3.075631 6.314930 6.124872 4.213160 4.120047 2.897999 5.663853 0.000000 3.451849 3.541787 3.508132 4.798919 3.219801 3.536694 5.219076 4.149338 3.346314 4.987729 3.428183 6.749473 3.135324 1.643332 0.985424 0.962699 5.017229 5.805291 3.588204 4.754617 5.832250 6.256092 2.719740 4.274369 3.887030 6.047393 2.633963 0.000000 4.921237 5.866202 3.576934 5.367518 6.130700 4.403503 2.997628 3.077842 3.066708 4.077153 3.021179 3.486501 4.682658 4.510148 5.332975 5.934453 0.985260 0.975003 2.926627 1.497610 4.959037 3.878670 5.203149 4.086835 2.735787 2.817369 3.955997 5.529259 0.000000 4.658261 5.757917 3.790436 5.290217 4.996663 2.922427 4.084319 1.085783 3.279143 2.997899 3.678123 5.151744 3.290685 3.201266 4.137770 5.067830 2.853253 3.042886 0.994674 1.038108 4.789807 4.226836 4.179618 2.455010 3.614010 4.226041 2.675926 4.324717 2.531279 0.000000 3.633922 4.943165 3.588902 2.875155 4.189798 2.937260 2.932048 3.493811 6.060811 1.730472 5.174675 3.499511 7.089739 6.138035 5.290615 6.629578 4.979437 3.867848 5.003477 4.219995 0.969497 0.971664 3.823251 2.697602 5.768398 2.859616 6.223445 6.131303 4.521479 4.341059 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4807,1.2767,-.3815;1.5824,2.3585,-1.2376;.5616,.3053,-.9423;2.7252,.6361,-.2054;1.5012,2.2586,1.3847;.4603,.2541,1.8916;1.1587,-1.3406,-1.3383;-.9346,-1.0858,1.7981;-2.6422,.181,-1.3741;1.0337,-1.181,2.0382;-1.1795,.2134,-1.8344;1.7389,-2.5723,-2.0906;-4.0598,.9746,.7806;-2.6239,1.5619,.4801;-.62,2.4479,.6222;-1.4262,3.3073,-.3882;-1.758,-1.8823,-1.4259;-.5606,-2.7681,-.9983;-2.4178,-.62,1.1273;-1.7161,-1.969,.5228;2.8669,-1.0265,.9088;2.1469,-2.2857,.452;.9033,1.6627,.92;.2556,-.6212,2.2916;-2.031,-.2116,-2.0172;1.2535,-2.3113,-1.3012;-3.1815,.7346,.4687;-1.5234,2.7804,.4116;-1.505,-2.6114,-.8134;-1.8829,-1.4176,1.3865;2.4372,-1.8233,1.2558; 0.5090851 0.4495220 0.3525143 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 404 404 404 405 MxSgAt= 31 MxSgA2= 31. 1 -8.64818809e-01 2.69712599e-01 1.74104087e-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 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000369891 0.000966852 -0.002386021 0.000370425 -0.000139651 0.000193771 0.000496572 -0.000296387 0.002994721 -0.000434618 -0.000304079 0.000605596 -0.000008130 -0.000081106 0.000039516 -0.000305799 0.000362301 0.000219734 -0.000475443 -0.000132567 -0.001597903 0.000734315 -0.001576086 0.000122579 0.005471379 0.003380073 -0.004694278 0.000826162 -0.000280207 0.000341548 0.000973332 -0.001090762 -0.000117552 -0.000007284 -0.000013512 -0.000201769 0.001236677 -0.000444952 -0.000913156 0.000079131 0.000113996 0.000040335 -0.000201123 -0.000292019 -0.000138100 0.000154121 -0.000216346 0.000349476 -0.001272411 -0.001100349 -0.000725336 -0.000351674 -0.000928985 0.000881150 0.000181100 -0.000164985 -0.000316540 -0.000015548 0.000510658 -0.001539331 0.000532874 0.000269666 0.000136453 -0.001614112 0.000801963 0.000825979 0.000186420 -0.000041401 0.000217509 -0.000290760 0.000727009 -0.000494701 -0.003299215 -0.000819904 0.002399731 0.001135407 0.000436925 0.000075170 -0.004140523 -0.000567860 0.003118243 0.000185819 0.000217737 -0.000459508 0.000681868 0.000963021 0.000752066 -0.000197444 0.000472192 0.000987803 -0.000261625 -0.000731236 -0.000717187 0.005471379 0.001295848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99297653489 -1012.99297756514 -0.000001030244 -1012.99297756149 0.000000003647 -1012.99297757979 -0.000000018300 -1012.99297758008 -0.000000000291 -1012.99297758016 -0.000000000073 -1012.99297758 6 1.009879281074e+03 -4.622676514228e+03 1.489190369534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT20927.400S Thu Mar 14 10:39:16 2024 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.892691 -0.325877 -0.468028 -0.399497 0.287697 0.371155 0.290827 0.511999 0.334986 0.404045 0.298976 0.302435 0.332382 0.427934 0.386926 0.278859 0.332137 0.350354 0.393058 0.461589 0.279370 0.349928 -0.810831 -0.713747 -0.583126 -0.647009 -0.776613 -0.667292 -0.653045 -0.630835 -0.611445 -0.00000 -24.66522 -24.64802 -24.63775 -19.18616 -19.16974 -19.16760 -19.15253 -19.14766 -19.14653 -19.14262 -19.13757 -19.13457 -6.86562 -1.20782 -1.16715 -1.15718 -1.09300 -1.05992 -1.05768 -1.04607 -1.03907 -1.03510 -1.02647 -1.02193 -1.01915 -0.59834 -0.59543 -0.59166 -0.58542 -0.57712 -0.56674 -0.55623 -0.55205 -0.54861 -0.54485 -0.53068 -0.50797 -0.50689 -0.47339 -0.45820 -0.45108 -0.43613 -0.43372 -0.42605 -0.42406 -0.42194 -0.41273 -0.40766 -0.40524 -0.39432 -0.39184 -0.37437 -0.37095 -0.36781 -0.35813 -0.35070 -0.34892 -0.34705 -0.34010 -0.32912 -0.32793 -0.02748 -0.00633 0.00289 0.02037 0.04315 0.05113 0.05543 0.06678 0.07293 0.08864 0.09803 0.10387 0.10858 0.11249 0.11657 0.12643 0.12736 0.14035 0.14723 0.15097 0.15678 0.16043 0.16289 0.16615 0.17405 0.18134 0.18793 0.18966 0.19497 0.20160 0.20785 0.21314 0.21381 0.21750 0.22076 0.22257 0.22637 0.23532 0.24104 0.24426 0.25271 0.25484 0.25726 0.25975 0.26230 0.27028 0.27539 0.28123 0.28682 0.29731 0.30132 0.30459 0.31096 0.31519 0.32465 0.32966 0.33296 0.33921 0.35426 0.36445 0.37710 0.39015 0.40056 0.40690 0.41522 0.43618 0.44737 0.45568 0.45924 0.46234 0.48066 0.49024 0.49330 0.50671 0.50974 0.52533 0.52886 0.53806 0.54420 0.54767 0.55016 0.56581 0.56865 0.58037 0.58122 0.60101 0.61160 0.61923 0.62118 0.63655 0.63969 0.64940 0.66288 0.66901 0.69507 0.77556 0.92078 0.93063 0.93574 0.94753 0.95111 0.95517 0.96011 0.96909 0.97687 0.98871 0.99184 1.00632 1.01516 1.02308 1.02591 1.03063 1.03603 1.04115 1.05338 1.05902 1.06687 1.06900 1.08149 1.09071 1.11396 1.12027 1.13007 1.17390 1.18409 1.20901 1.21714 1.23941 1.25152 1.26440 1.27168 1.28913 1.29620 1.30866 1.31867 1.32124 1.32955 1.34394 1.34877 1.35919 1.36983 1.37956 1.38941 1.40167 1.40746 1.41372 1.42696 1.43401 1.43929 1.45248 1.46554 1.47518 1.49103 1.49241 1.50465 1.51935 1.53067 1.54523 1.54917 1.57173 1.57526 1.58771 1.60047 1.60514 1.61327 1.62985 1.65088 1.65760 1.67552 1.69611 1.70803 1.71560 1.72878 1.74021 1.74971 1.77062 1.77496 1.78551 1.82076 1.83256 1.88075 1.96995 1.99272 2.00396 2.01099 2.03637 2.07100 2.09718 2.13018 2.13573 2.16493 2.17350 2.19714 2.22080 2.22757 2.23745 2.26160 2.28623 2.30529 2.30707 2.34271 2.37115 2.37942 2.42049 2.44486 2.46062 2.48484 2.49305 2.51623 2.60188 2.63030 2.64375 2.65890 2.67674 2.68919 2.70410 2.71620 2.74509 2.74813 2.76840 2.77688 2.84287 2.84646 2.91567 3.05147 3.05485 3.07516 3.09096 3.10238 3.10891 3.11226 3.12716 3.13929 3.14359 3.14846 3.15105 3.16378 3.16855 3.17821 3.20987 3.25848 3.27048 3.27766 3.29156 3.29561 3.30454 3.32018 3.33860 3.34065 3.34665 3.49117 3.55873 3.65478 3.66239 3.67932 3.70359 3.70957 3.72129 3.72626 3.78919 3.79492 3.81208 3.82097 3.83139 3.83667 3.84144 3.87018 3.87397 3.88184 3.88865 3.89365 3.90009 3.90314 3.90816 3.91249 3.93630 3.95835 3.97860 4.08400 4.22506 4.24888 4.36507 4.65093 4.66975 4.95255 4.97075 4.98372 5.00129 5.01104 5.01952 5.03669 5.15804 5.16011 5.30697 5.33418 5.35667 5.37293 5.39658 5.40726 5.42517 5.46284 5.55086 5.61442 5.61826 5.63545 5.64670 5.65359 5.66889 5.69017 5.71841 5.85435 6.33829 6.34755 6.37835 6.42301 6.43719 6.49148 6.55700 6.64926 6.66957 14.55913 49.86354 49.87047 49.88356 49.89700 49.90250 49.91599 49.93392 49.94557 49.96251 66.83123 66.84676 66.85058 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.884443 -0.341852 -0.444873 -0.394023 0.290636 0.364580 0.283147 0.520399 0.307760 0.400178 0.281065 0.301083 0.321215 0.444653 0.387140 0.278942 0.343446 0.354229 0.403375 0.439932 0.277603 0.331963 -0.809552 -0.711720 -0.562192 -0.639154 -0.783872 -0.670038 -0.645449 -0.619216 -0.593846 -0.00000 -9.63041408e-01 4.15383488e-01 9.64717694e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4478 1.0558 0.0245 2.6659 -76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245 5.4140 0.0960 -5.5100 -10.7308 -5.8766 10.4245 -67.6622 24.2226 -19.4420 10.9362 23.5353 12.5212 19.6022 -0.4841 -13.5991 35.6648 -1495.7853 -1485.9759 -892.8404 -87.6568 -98.5267 -68.2409 16.7244 -70.9181 63.8780 -562.3501 -441.4008 -368.7074 69.1808 0.2674 -21.4443 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9929776 9.251E-9 1.24E-5 -1.8342296,5.9461545,-4.1119249,11.3755605,1.4203515,-0.2578841 C01 [X(B1F3H18O9)] 0.5493576 0.7379898 -0.5036492 -0.000024591 -0.000022805 0.000018915 0.000011556 0.000001312 -0.000002903 0.000001745 0.000017201 -0.000011579 0.000010904 0.000009438 -0.000016266 0.000002176 -0.000008944 -0.000003485 -0.000001099 0.000005145 -0.000014888 -0.000009664 0.000005943 0.000004221 0.000006912 -0.000000928 0.000004712 -0.000016171 -0.000004074 -0.000000550 0.000009350 0.000007588 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0789,-1.3136,1.1509;2.3143,-1.9034,.9529;.4488,-1.0758,-.1334;.2212,-2.1458,1.9005;1.5521,-.0756,2.6765;-.3187,.9128,1.7376;-1.1123,-1.8793,-.5069;-1.3435,1.7942,.3509;.9629,.9764,-2.581;-1.816,.5063,1.7857;.8756,-.4067,-1.9239;-2.184,-2.887,-1.0126;1.3897,3.5217,-1.7923;1.7935,2.2991,-.8762;2.2746,.9767,.8092;3.4859,.9357,-.1608;-1.1315,.1703,-2.6532;-2.2803,-.4716,-1.8349;-.4851,2.4566,-.9495;-1.7264,1.4529,-1.3086;-1.6737,-1.5944,2.2626;-2.637,-1.4493,1.0948;1.2024,.0136,1.7831;-1.2224,1.2819,1.6154;.6567,.0695,-2.739;-2.0614,-1.9812,-.7103;1.0994,2.6517,-1.5002;2.7926,1.517,.1682;-2.0256,.3559,-2.2832;-1.3985,2.1922,-.6578;-2.4524,-1.0913,1.9791; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF76 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0789,-1.3136,1.1509;2.3143,-1.9035,.9529;.4488,-1.0758,-.1334;.2212,-2.1458,1.9005;1.5521,-.0756,2.6765;-.3187,.9128,1.7376;-1.1123,-1.8793,-.5069;-1.3435,1.7942,.3509;.9629,.9764,-2.581;-1.816,.5063,1.7857;.8756,-.4067,-1.9239;-2.184,-2.887,-1.0126;1.3897,3.5217,-1.7923;1.7935,2.2991,-.8762;2.2746,.9768,.8092;3.4859,.9357,-.1608;-1.1315,.1703,-2.6532;-2.2803,-.4716,-1.8349;-.4851,2.4566,-.9495;-1.7264,1.4529,-1.3086;-1.6737,-1.5944,2.2626;-2.637,-1.4493,1.0948;1.2024,.0136,1.7831;-1.2224,1.2819,1.6154;.6567,.0695,-2.739;-2.0614,-1.9812,-.7103;1.0994,2.6517,-1.5002;2.7926,1.517,.1682;-2.0256,.3559,-2.2832;-1.3985,2.1922,-.6578;-2.4524,-1.0913,1.9791; Optimization 9-agua-BF3/ CONF76 gas 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF76/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 3 5 6 6 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 7 11 23 23 24 26 24 30 25 24 31 25 26 27 27 28 23 28 28 25 29 29 27 30 29 30 31 26 31 1.3833 1.4502 1.4107 1.4752 1.795 1.9585 0.9635 1.7676 0.9838 0.976 1.3697 1.0858 0.9701 0.9914 1.7305 0.9691 0.9627 0.9625 0.9977 1.6433 1.7395 0.9854 0.9627 1.7931 0.9853 0.975 1.6888 0.9947 1.4976 1.0381 0.9695 1.9679 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 7 3 24 3 25 26 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 14 14 15 17 17 18 8 8 19 10 10 21 1 1 1 1 1 1 3 3 3 7 10 11 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 11 11 26 31 25 29 31 5 6 15 6 15 15 8 10 10 11 17 17 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.3387 111.5643 111.724 107.6484 105.5684 110.7298 119.2546 140.4469 98.7556 159.3614 164.0723 152.5811 158.9943 151.494 110.1475 111.9961 108.0498 112.537 110.2868 103.5514 109.6408 103.6005 113.4732 104.5406 104.737 102.2765 106.7045 93.7303 120.3398 107.427 119.0976 114.0759 110.7806 120.533 105.6468 104.4699 101.5995 112.0012 108.8677 109.7193 107.1905 102.4932 107.9618 103.1508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 23 24 27 23 27 29 23 24 27 23 27 29 6 8 14 15 19 20 6 8 14 15 19 20 24 30 28 28 30 30 24 30 28 28 30 30 7 3 3 9 1 1 7 3 3 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.9463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4218 171.3506 172.7983 173.3896 176.0047 179.2136 181.607 180.4095 178.3765 185.963 174.3671 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 4 4 23 23 2 2 2 3 3 3 4 4 4 1 11 1 7 1 1 5 5 15 15 3 3 1 1 5 5 6 6 6 6 10 10 31 31 24 24 3 3 13 13 19 19 29 29 25 25 13 13 14 14 17 17 18 18 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 23 23 23 23 23 23 7 7 23 23 23 23 23 23 24 24 24 24 10 10 10 10 11 11 27 27 27 27 17 17 17 17 27 27 27 27 29 29 29 29 22 22 22 22 3 3 3 3 3 3 23 23 23 23 23 23 23 23 23 7 7 11 11 24 24 24 24 24 24 26 26 28 28 28 28 28 28 30 30 30 30 24 24 31 31 25 25 28 28 28 28 25 25 29 29 30 30 30 30 30 30 30 30 26 26 31 31 7 11 7 11 7 11 5 6 15 5 6 15 5 6 15 26 26 25 25 8 10 8 10 8 10 12 22 14 16 14 16 14 16 19 20 19 20 6 8 21 22 9 17 15 16 15 16 9 11 18 20 8 20 8 20 8 19 8 19 7 12 10 21 118.6155 -43.5981 -2.7448 -164.9584 -121.054 76.7324 -65.7391 168.2091 54.7913 175.5067 49.4548 -63.9629 59.2782 -66.7736 179.8086 115.5426 -75.8081 -144.6675 50.976 -79.5538 38.8266 156.7744 -84.8452 35.6233 154.0037 166.4256 -70.3399 91.3551 -38.7346 -147.308 82.6023 -26.3333 -156.423 -26.9117 89.5083 -141.856 -25.4359 -21.3034 97.5179 29.7019 -78.7676 92.1003 -16.889 146.5535 -92.0527 10.6599 132.0537 -57.0952 51.7444 -90.2499 26.3613 -122.6028 121.5145 8.1078 -107.7748 -101.2665 14.91 8.524 124.7005 9.2665 121.1002 59.3381 -48.6774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00057 0.00064 0.00079 0.00092 0.00117 0.00131 0.00247 0.00336 0.00368 0.00396 0.00447 0.00539 0.00571 0.00598 0.00684 0.00700 0.00780 0.00815 0.00873 0.00926 0.01072 0.01196 0.01207 0.01352 0.01399 0.01440 0.01630 0.01764 0.01856 0.01895 0.01971 0.02129 0.02214 0.02438 0.02505 0.02586 0.02640 0.02728 0.02853 0.02975 0.03130 0.03535 0.03586 0.03757 0.04182 0.04871 0.05617 0.05823 0.05960 0.06327 0.06451 0.07093 0.07325 0.07415 0.08211 0.08470 0.09130 0.10190 0.11062 0.11394 0.12741 0.13268 0.20456 0.22112 0.23981 0.27150 0.27545 0.31049 0.36189 0.39256 0.40500 0.42472 0.42623 0.44414 0.45122 0.45396 0.47526 0.48892 0.49090 0.49985 0.50890 0.51414 0.53278 0.53802 0.53896 0.53918 Angle between quadratic step and forces= 73.29 degrees. 1 2 3 0.00207360 0.00000981 0.00000000 0.00001254 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.61405 2.74044 2.66581 2.78781 3.39212 3.70096 1.82080 3.34036 1.85916 1.84446 2.58833 2.05183 1.83330 1.87354 3.27012 1.83130 1.81923 1.81882 1.88541 3.10545 3.28718 1.86218 1.81924 3.38849 1.86187 1.84249 3.19137 1.87966 2.83007 1.96174 1.83208 3.71879 1.83618 1.90832 1.94716 1.94995 1.87882 1.84252 1.93260 2.08139 2.45126 1.72361 2.78138 2.86360 2.66304 2.77497 2.64407 1.92244 1.95470 1.88582 1.96414 1.92487 1.80731 1.91359 1.80817 1.98048 1.82458 1.82801 1.78506 1.86234 1.63590 2.10033 1.87496 2.07865 1.99100 1.93349 2.10370 1.84388 1.82334 1.77325 1.95479 1.90010 1.91496 1.87083 1.78884 1.88429 1.80032 2.96612 3.11405 2.99063 3.01590 3.02622 3.07186 3.12787 3.16964 3.14874 3.11326 3.24567 3.04328 2.07023 -0.76093 -0.04791 -2.87907 -2.11279 1.33923 -1.14736 2.93580 0.95629 3.06317 0.86315 -1.11636 1.03460 -1.16542 3.13825 2.01660 -1.32310 -2.52492 0.88970 -1.38848 0.67765 2.73623 -1.48083 0.62174 2.68787 2.90467 -1.22766 1.59445 -0.67605 -2.57101 1.44168 -0.45960 -2.73010 -0.46970 1.56222 -2.47585 -0.44394 -0.37182 1.70201 0.51840 -1.37475 1.60745 -0.29477 2.55784 -1.60662 0.18605 2.30477 -0.99650 0.90311 -1.57516 0.46009 -2.13982 2.12083 0.14151 -1.88103 -1.76743 0.26023 0.14877 2.17643 0.16173 2.11360 1.03564 -0.84958 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 -0.00016 -0.00381 0.00007 -0.00057 0.00011 0.00006 -0.00226 0.00103 0.00052 0.00042 -0.00058 -0.00016 0.00012 -0.00026 -0.00116 0.00091 0.00000 -0.00048 -0.00009 -0.00017 -0.00051 0.00016 -0.00214 -0.00006 -0.00047 0.00007 0.00052 -0.00046 -0.00003 0.00031 -0.00025 0.00053 -0.00059 -0.00000 -0.00065 0.00005 0.00115 -0.00017 0.00053 0.00036 -0.00021 0.00028 0.00032 0.00232 0.00036 -0.00011 0.00008 0.00966 0.00008 0.00966 -0.00016 0.00941 -0.00063 -0.00210 -0.00133 -0.00034 -0.00182 -0.00104 -0.00048 -0.00195 -0.00118 0.00426 -0.00167 0.00159 0.01016 0.00254 0.00220 0.00177 0.00143 0.00012 -0.00022 -0.00237 -0.00266 -0.00105 0.00118 -0.00260 -0.00037 -0.00044 0.00179 0.00120 0.00106 0.00168 0.00154 -0.00023 -0.00097 -0.00119 -0.00121 -0.00944 -0.00843 -0.00227 -0.00462 -0.00117 -0.00352 -0.00029 -0.00062 0.00193 0.00165 0.00072 0.00040 0.00021 -0.00011 -0.00192 -0.00183 -0.00168 -0.00159 -0.00189 -0.00223 0.00137 0.00099 2.61426 2.74044 2.66565 2.78774 3.39200 3.70399 1.82079 3.34076 1.85912 1.84446 2.58909 2.05147 1.83333 1.87343 3.27119 1.83123 1.81924 1.81884 1.88551 3.10515 3.28802 1.86215 1.81928 3.38931 1.86179 1.84252 3.19122 1.87970 2.82917 1.96200 1.83205 3.71901 1.83617 1.90814 1.94724 1.94983 1.87885 1.84252 1.93280 2.07998 2.45140 1.72319 2.78165 2.86344 2.65923 2.77505 2.64350 1.92254 1.95477 1.88356 1.96517 1.92539 1.80773 1.91301 1.80801 1.98060 1.82432 1.82685 1.78597 1.86235 1.63542 2.10024 1.87478 2.07814 1.99116 1.93135 2.10364 1.84342 1.82342 1.77376 1.95432 1.90007 1.91528 1.87058 1.78937 1.88370 1.80032 2.96547 3.11410 2.99179 3.01573 3.02675 3.07222 3.12766 3.16992 3.14906 3.11557 3.24603 3.04317 2.07031 -0.75127 -0.04782 -2.86941 -2.11295 1.34865 -1.14799 2.93370 0.95496 3.06283 0.86133 -1.11740 1.03412 -1.16737 3.13708 2.02086 -1.32478 -2.52333 0.89986 -1.38594 0.67985 2.73800 -1.47940 0.62186 2.68765 2.90230 -1.23032 1.59340 -0.67486 -2.57361 1.44131 -0.46004 -2.72831 -0.46850 1.56327 -2.47417 -0.44240 -0.37205 1.70103 0.51721 -1.37596 1.59801 -0.30320 2.55557 -1.61124 0.18489 2.30126 -0.99679 0.90249 -1.57323 0.46174 -2.13910 2.12122 0.14172 -1.88114 -1.76936 0.25839 0.14709 2.17484 0.15985 2.11137 1.03702 -0.84859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.008503 0.002074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.124412e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1110.6491512820 31 31 31 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) -0.0352652427 0.000000 1.383298 0.000000 1.450176 2.311952 0.000000 1.410687 2.310413 2.309434 0.000000 2.020872 2.625394 3.180122 2.580554 0.000000 2.693382 3.934452 2.836255 3.110182 2.314851 0.000000 2.805244 3.724671 1.795033 2.764866 4.526149 3.669226 0.000000 4.020733 5.235893 3.418189 4.513664 4.158001 1.936444 3.779429 0.000000 4.380023 4.754794 3.235167 5.511963 5.393966 4.505138 4.094283 3.818897 0.000000 3.477843 4.853898 3.363886 3.346193 3.532208 1.552287 3.382641 1.985141 5.197239 0.000000 3.212205 3.547689 1.958465 4.251885 4.661635 4.071083 2.850964 3.865612 1.533742 4.673271 0.000000 4.219270 5.006505 3.314336 3.849670 5.955766 5.047859 1.555515 4.947639 5.223783 4.413615 4.042625 0.000000 5.669157 6.150051 4.977349 6.864600 5.739121 4.710093 6.089550 3.879125 2.698600 5.672005 3.964054 7.378976 0.000000 4.203787 4.612846 3.708094 5.471725 4.280145 3.635288 5.102849 3.406086 2.312039 4.830023 3.043277 6.537128 1.580188 0.000000 2.606232 2.884056 2.904309 3.893346 2.261968 2.755251 4.621706 3.737485 3.635059 4.231850 3.367625 6.174635 3.745340 2.195604 0.000000 3.545960 3.267060 3.642899 4.939943 3.579441 4.251949 5.402527 4.931667 3.496365 5.664234 3.424103 6.890987 3.707183 2.287966 1.552280 0.000000 4.643234 5.401728 3.224896 5.284961 5.972321 4.526742 2.967876 3.421567 2.245318 4.503997 2.212085 3.625794 4.281242 4.030535 4.923465 5.302707 0.000000 4.572565 5.561726 3.272374 4.797263 5.932736 4.304361 2.260441 3.284794 3.629257 3.779041 3.157787 2.553302 5.423734 5.019162 5.462285 6.167042 1.549657 0.000000 4.590499 5.519631 3.743856 5.459309 4.869371 3.103500 4.403370 1.693165 2.636135 3.613448 3.316543 5.607506 2.315018 2.285217 3.591540 4.324803 2.923649 3.547037 0.000000 4.644599 5.718995 3.536528 5.200181 5.382020 3.398905 3.481848 1.737018 3.013017 3.237112 3.256834 4.373900 3.771472 3.645960 4.551931 5.362194 1.951138 2.070629 1.636277 0.000000 2.981824 4.208963 3.242675 2.006446 3.589391 2.897853 2.840132 3.904613 6.084438 2.158773 5.043404 3.557814 7.211131 6.085466 4.930764 6.236616 5.251061 4.291659 5.304823 4.694861 0.000000 3.718797 4.974178 3.342258 3.050172 4.683759 3.371562 2.252826 3.570336 5.688137 2.230631 4.747426 2.591010 7.018599 6.129068 5.485606 6.689924 4.351778 3.109140 4.905790 3.876636 1.520758 0.000000 1.475243 2.366543 2.329745 2.374793 0.963528 1.767643 3.766281 3.421027 4.475431 3.058420 3.745028 5.262765 5.012541 3.555999 1.739503 3.137373 5.015295 5.045314 4.035302 4.495379 3.329799 4.165970 0.000000 3.499783 4.805644 3.377929 3.730229 3.266037 0.983826 3.809127 1.369684 4.741151 0.991437 4.447437 5.020989 4.842773 4.042160 3.601764 5.044105 4.411963 4.012350 2.915937 2.972047 2.982504 3.119553 2.741688 0.000000 4.150042 4.502267 2.853789 5.159678 5.490953 4.658588 3.451032 4.064854 0.970142 5.174790 0.969080 4.448664 3.653876 3.119820 4.003789 3.924530 1.793111 3.120282 3.194411 3.104687 5.763275 5.277680 4.555269 4.895113 0.000000 3.710966 4.681837 2.730203 3.471813 5.306525 4.171869 0.976048 3.986926 4.625303 3.532398 3.546539 0.962698 6.585033 5.762746 5.464410 6.291528 3.044509 1.895156 4.715570 3.501868 3.022904 1.967899 4.566071 4.093976 3.963528 0.000000 4.770002 5.314442 4.023178 5.945806 5.008839 3.939333 5.138931 3.182738 1.998327 4.888805 3.095735 6.457202 0.962480 0.997716 3.085433 3.230153 3.530432 4.614108 1.688800 3.075631 6.314930 6.124872 4.213160 4.120047 2.897999 5.663853 0.000000 3.451849 3.541787 3.508132 4.798919 3.219801 3.536694 5.219076 4.149338 3.346314 4.987729 3.428183 6.749473 3.135324 1.643332 0.985424 0.962699 5.017229 5.805291 3.588204 4.754617 5.832250 6.256092 2.719740 4.274369 3.887030 6.047393 2.633963 0.000000 4.921237 5.866202 3.576934 5.367518 6.130700 4.403503 2.997628 3.077842 3.066708 4.077153 3.021179 3.486501 4.682658 4.510148 5.332975 5.934453 0.985260 0.975003 2.926627 1.497610 4.959037 3.878670 5.203149 4.086835 2.735787 2.817369 3.955997 5.529259 0.000000 4.658261 5.757917 3.790436 5.290217 4.996663 2.922427 4.084319 1.085783 3.279143 2.997899 3.678123 5.151744 3.290685 3.201266 4.137770 5.067830 2.853253 3.042886 0.994674 1.038108 4.789807 4.226836 4.179618 2.455010 3.614010 4.226041 2.675926 4.324717 2.531279 0.000000 3.633922 4.943165 3.588902 2.875155 4.189798 2.937260 2.932048 3.493811 6.060811 1.730472 5.174675 3.499511 7.089739 6.138035 5.290615 6.629578 4.979437 3.867848 5.003477 4.219995 0.969497 0.971664 3.823251 2.697602 5.768398 2.859616 6.223445 6.131303 4.521479 4.341059 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4807,1.2767,-.3815;1.5824,2.3585,-1.2376;.5616,.3053,-.9423;2.7252,.6361,-.2054;1.5012,2.2586,1.3847;.4603,.2541,1.8916;1.1587,-1.3406,-1.3383;-.9346,-1.0858,1.7981;-2.6422,.181,-1.3741;1.0337,-1.181,2.0382;-1.1795,.2134,-1.8344;1.7389,-2.5723,-2.0906;-4.0598,.9746,.7806;-2.6239,1.5619,.4801;-.62,2.4479,.6222;-1.4262,3.3073,-.3882;-1.758,-1.8823,-1.4259;-.5606,-2.7681,-.9983;-2.4178,-.62,1.1273;-1.7161,-1.969,.5228;2.8669,-1.0265,.9088;2.1469,-2.2857,.452;.9033,1.6627,.92;.2556,-.6212,2.2916;-2.031,-.2116,-2.0172;1.2535,-2.3113,-1.3012;-3.1815,.7346,.4687;-1.5234,2.7804,.4116;-1.505,-2.6114,-.8134;-1.8829,-1.4176,1.3865;2.4372,-1.8233,1.2558; 0.5090851 0.4495220 0.3525143 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= 394 RedAO= T EigKep= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 404 404 404 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297758015 -1012.99297758 1 1.009879289002e+03 -4.622676551638e+03 1.489190399016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.34% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.49D+01 8.96D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.54D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.98D-02 1.43D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.38D-04 1.19D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.07D-07 3.31D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D-10 9.09D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-13 3.16D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.33D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.29D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.462 -2.247 94.952 0.482 1.387 86.796 114.205 -1.060 111.887 0.040 0.840 106.378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9922.400S Thu Mar 14 11:00:12 2024 -24.66522 -24.64802 -24.63775 -19.18616 -19.16974 -19.16760 -19.15253 -19.14766 -19.14653 -19.14262 -19.13757 -19.13457 -6.86562 -1.20782 -1.16715 -1.15718 -1.09300 -1.05992 -1.05768 -1.04607 -1.03907 -1.03510 -1.02647 -1.02193 -1.01915 -0.59834 -0.59543 -0.59166 -0.58542 -0.57712 -0.56674 -0.55623 -0.55205 -0.54861 -0.54485 -0.53068 -0.50797 -0.50689 -0.47339 -0.45820 -0.45108 -0.43613 -0.43372 -0.42605 -0.42406 -0.42194 -0.41273 -0.40766 -0.40524 -0.39432 -0.39184 -0.37437 -0.37095 -0.36781 -0.35813 -0.35070 -0.34892 -0.34705 -0.34010 -0.32912 -0.32793 -0.02748 -0.00633 0.00289 0.02037 0.04315 0.05113 0.05543 0.06678 0.07293 0.08864 0.09803 0.10387 0.10858 0.11249 0.11657 0.12643 0.12736 0.14035 0.14723 0.15097 0.15678 0.16043 0.16289 0.16615 0.17405 0.18134 0.18793 0.18966 0.19497 0.20160 0.20785 0.21314 0.21381 0.21750 0.22076 0.22257 0.22637 0.23532 0.24104 0.24426 0.25271 0.25484 0.25726 0.25975 0.26230 0.27028 0.27539 0.28123 0.28682 0.29731 0.30132 0.30459 0.31096 0.31519 0.32465 0.32966 0.33296 0.33921 0.35426 0.36445 0.37710 0.39015 0.40056 0.40690 0.41522 0.43618 0.44737 0.45568 0.45924 0.46234 0.48066 0.49024 0.49330 0.50671 0.50974 0.52533 0.52886 0.53806 0.54420 0.54767 0.55016 0.56581 0.56865 0.58037 0.58122 0.60101 0.61160 0.61923 0.62118 0.63655 0.63969 0.64940 0.66288 0.66901 0.69507 0.77556 0.92078 0.93063 0.93574 0.94753 0.95111 0.95517 0.96011 0.96909 0.97687 0.98871 0.99184 1.00632 1.01516 1.02308 1.02591 1.03063 1.03603 1.04115 1.05338 1.05902 1.06687 1.06900 1.08149 1.09071 1.11396 1.12027 1.13007 1.17390 1.18409 1.20901 1.21714 1.23941 1.25152 1.26440 1.27168 1.28913 1.29620 1.30866 1.31867 1.32124 1.32955 1.34394 1.34877 1.35919 1.36983 1.37956 1.38941 1.40167 1.40746 1.41372 1.42696 1.43401 1.43929 1.45248 1.46554 1.47518 1.49103 1.49241 1.50465 1.51935 1.53067 1.54523 1.54917 1.57173 1.57526 1.58771 1.60047 1.60514 1.61327 1.62985 1.65088 1.65760 1.67552 1.69611 1.70803 1.71560 1.72878 1.74021 1.74971 1.77062 1.77496 1.78551 1.82076 1.83256 1.88075 1.96995 1.99272 2.00396 2.01099 2.03637 2.07100 2.09718 2.13018 2.13573 2.16493 2.17350 2.19714 2.22080 2.22757 2.23745 2.26160 2.28623 2.30529 2.30707 2.34271 2.37115 2.37942 2.42049 2.44486 2.46062 2.48484 2.49305 2.51623 2.60188 2.63030 2.64375 2.65890 2.67674 2.68919 2.70410 2.71620 2.74509 2.74813 2.76840 2.77688 2.84287 2.84646 2.91567 3.05147 3.05485 3.07516 3.09096 3.10238 3.10891 3.11226 3.12716 3.13929 3.14359 3.14846 3.15105 3.16378 3.16855 3.17821 3.20987 3.25848 3.27048 3.27766 3.29156 3.29561 3.30454 3.32018 3.33860 3.34065 3.34665 3.49117 3.55873 3.65478 3.66239 3.67932 3.70359 3.70957 3.72129 3.72626 3.78919 3.79492 3.81208 3.82097 3.83139 3.83667 3.84144 3.87018 3.87397 3.88184 3.88865 3.89365 3.90009 3.90314 3.90816 3.91249 3.93630 3.95835 3.97860 4.08400 4.22506 4.24888 4.36507 4.65093 4.66975 4.95255 4.97075 4.98372 5.00129 5.01104 5.01952 5.03669 5.15804 5.16011 5.30697 5.33418 5.35667 5.37293 5.39658 5.40726 5.42517 5.46284 5.55086 5.61442 5.61826 5.63545 5.64670 5.65359 5.66889 5.69017 5.71841 5.85435 6.33829 6.34755 6.37835 6.42301 6.43718 6.49148 6.55700 6.64926 6.66957 14.55913 49.86354 49.87047 49.88356 49.89700 49.90250 49.91599 49.93392 49.94557 49.96251 66.83123 66.84676 66.85058 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.884443 -0.341852 -0.444872 -0.394023 0.290635 0.364580 0.283147 0.520399 0.307760 0.400178 0.281065 0.301083 0.321215 0.444653 0.387140 0.278942 0.343446 0.354229 0.403375 0.439932 0.277603 0.331963 -0.809552 -0.711720 -0.562192 -0.639154 -0.783872 -0.670039 -0.645449 -0.619216 -0.593846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.884443 -0.341852 -0.444872 -0.394023 -0.518917 0.053038 0.026633 -0.054924 -0.018004 -0.003957 0.052226 0.744490 0.015720 -0.00000 -9.63041668e-01 4.15383921e-01 9.64676701e-03 9.74624567e+01 -2.24735546e+00 9.49517152e+01 4.82251763e-01 1.38673699e+00 8.67955214e+01 -4.5971 0.0001 0.0010 0.0012 2.7508 3.9037 31.5776 48.4904 56.5723 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 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5475 48.4842 56.5720 61.4750 65.7550 76.7445 81.8840 85.0868 105.9525 116.2034 126.4351 136.3260 164.2114 167.0013 183.5685 194.7771 195.3437 209.4378 240.0930 245.4757 262.4013 302.9642 317.3942 327.4199 338.9741 343.3082 352.1468 356.5534 359.9257 395.0588 446.3878 448.2678 454.4044 476.6773 487.2525 496.8101 506.1228 535.9757 557.0714 581.9303 604.5442 639.9142 678.4790 713.6353 736.3491 747.0450 769.2124 804.5746 822.1656 840.7717 911.5911 944.5104 970.8984 998.1757 1015.7463 1054.2757 1066.3807 1114.5329 1159.1244 1378.1745 1626.3149 1646.0727 1676.7821 1692.7025 1695.5378 1704.7190 1733.6150 1782.0359 1825.3097 1864.5497 2535.7066 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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)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9929776 4.311E-9 1.239E-5 0.2424877 0.2664813 -1012.7264963 -1012.7255521 -1012.8028496 -1.8342285,5.9461558,-4.1119274,11.3755603,1.4203503,-0.2578804 C01 [X(B1F3H18O9)] 0.5493582 0.7379897 -0.5036495 1.8969195 -0.0421673 0.0622759 -0.0012023 1.9164275 -0.0549137 0.0508473 0.0339948 1.7332889 -0.9658789 0.2683348 0.0258518 0.2653004 -0.6505049 -0.0145484 0.0843321 -0.056734 -0.4675698 -0.7491707 -0.0305812 -0.2735922 -0.0542866 -0.5353631 0.0871246 -0.3042792 0.1220132 -1.0588251 -0.8141674 -0.1975865 0.1769286 -0.2106224 -0.7334341 0.2075014 0.1825636 0.1813902 -0.6330719 0.3003184 0.0126843 -0.0161285 0.0241447 0.2688268 0.0438425 -0.0178772 0.0163704 0.2609029 0.7326624 -0.2393758 0.0576425 -0.2098983 0.3565888 0.0091756 0.0528186 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EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0789,-1.3136,1.1509;2.3143,-1.9035,.9529;.4488,-1.0758,-.1334;.2212,-2.1458,1.9005;1.5521,-.0756,2.6765;-.3187,.9128,1.7376;-1.1123,-1.8793,-.5069;-1.3435,1.7942,.3509;.9629,.9764,-2.581;-1.816,.5063,1.7857;.8756,-.4067,-1.9239;-2.184,-2.887,-1.0126;1.3897,3.5217,-1.7923;1.7935,2.2991,-.8762;2.2746,.9768,.8092;3.4859,.9357,-.1608;-1.1315,.1703,-2.6532;-2.2803,-.4716,-1.8349;-.4851,2.4566,-.9495;-1.7264,1.4529,-1.3086;-1.6737,-1.5944,2.2626;-2.637,-1.4493,1.0948;1.2024,.0136,1.7831;-1.2224,1.2819,1.6154;.6567,.0695,-2.739;-2.0614,-1.9812,-.7103;1.0994,2.6517,-1.5002;2.7926,1.517,.1682;-2.0256,.3559,-2.2832;-1.3985,2.1922,-.6578;-2.4524,-1.0913,1.9791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF76 gas 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1110.6491512820 31 31 31 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) -0.0352652427 0.000000 1.383298 0.000000 1.450176 2.311952 0.000000 1.410687 2.310413 2.309434 0.000000 2.020872 2.625394 3.180122 2.580554 0.000000 2.693382 3.934452 2.836255 3.110182 2.314851 0.000000 2.805244 3.724671 1.795033 2.764866 4.526149 3.669226 0.000000 4.020733 5.235893 3.418189 4.513664 4.158001 1.936444 3.779429 0.000000 4.380023 4.754794 3.235167 5.511963 5.393966 4.505138 4.094283 3.818897 0.000000 3.477843 4.853898 3.363886 3.346193 3.532208 1.552287 3.382641 1.985141 5.197239 0.000000 3.212205 3.547689 1.958465 4.251885 4.661635 4.071083 2.850964 3.865612 1.533742 4.673271 0.000000 4.219270 5.006505 3.314336 3.849670 5.955766 5.047859 1.555515 4.947639 5.223783 4.413615 4.042625 0.000000 5.669157 6.150051 4.977349 6.864600 5.739121 4.710093 6.089550 3.879125 2.698600 5.672005 3.964054 7.378976 0.000000 4.203787 4.612846 3.708094 5.471725 4.280145 3.635288 5.102849 3.406086 2.312039 4.830023 3.043277 6.537128 1.580188 0.000000 2.606232 2.884056 2.904309 3.893346 2.261968 2.755251 4.621706 3.737485 3.635059 4.231850 3.367625 6.174635 3.745340 2.195604 0.000000 3.545960 3.267060 3.642899 4.939943 3.579441 4.251949 5.402527 4.931667 3.496365 5.664234 3.424103 6.890987 3.707183 2.287966 1.552280 0.000000 4.643234 5.401728 3.224896 5.284961 5.972321 4.526742 2.967876 3.421567 2.245318 4.503997 2.212085 3.625794 4.281242 4.030535 4.923465 5.302707 0.000000 4.572565 5.561726 3.272374 4.797263 5.932736 4.304361 2.260441 3.284794 3.629257 3.779041 3.157787 2.553302 5.423734 5.019162 5.462285 6.167042 1.549657 0.000000 4.590499 5.519631 3.743856 5.459309 4.869371 3.103500 4.403370 1.693165 2.636135 3.613448 3.316543 5.607506 2.315018 2.285217 3.591540 4.324803 2.923649 3.547037 0.000000 4.644599 5.718995 3.536528 5.200181 5.382020 3.398905 3.481848 1.737018 3.013017 3.237112 3.256834 4.373900 3.771472 3.645960 4.551931 5.362194 1.951138 2.070629 1.636277 0.000000 2.981824 4.208963 3.242675 2.006446 3.589391 2.897853 2.840132 3.904613 6.084438 2.158773 5.043404 3.557814 7.211131 6.085466 4.930764 6.236616 5.251061 4.291659 5.304823 4.694861 0.000000 3.718797 4.974178 3.342258 3.050172 4.683759 3.371562 2.252826 3.570336 5.688137 2.230631 4.747426 2.591010 7.018599 6.129068 5.485606 6.689924 4.351778 3.109140 4.905790 3.876636 1.520758 0.000000 1.475243 2.366543 2.329745 2.374793 0.963528 1.767643 3.766281 3.421027 4.475431 3.058420 3.745028 5.262765 5.012541 3.555999 1.739503 3.137373 5.015295 5.045314 4.035302 4.495379 3.329799 4.165970 0.000000 3.499783 4.805644 3.377929 3.730229 3.266037 0.983826 3.809127 1.369684 4.741151 0.991437 4.447437 5.020989 4.842773 4.042160 3.601764 5.044105 4.411963 4.012350 2.915937 2.972047 2.982504 3.119553 2.741688 0.000000 4.150042 4.502267 2.853789 5.159678 5.490953 4.658588 3.451032 4.064854 0.970142 5.174790 0.969080 4.448664 3.653876 3.119820 4.003789 3.924530 1.793111 3.120282 3.194411 3.104687 5.763275 5.277680 4.555269 4.895113 0.000000 3.710966 4.681837 2.730203 3.471813 5.306525 4.171869 0.976048 3.986926 4.625303 3.532398 3.546539 0.962698 6.585033 5.762746 5.464410 6.291528 3.044509 1.895156 4.715570 3.501868 3.022904 1.967899 4.566071 4.093976 3.963528 0.000000 4.770002 5.314442 4.023178 5.945806 5.008839 3.939333 5.138931 3.182738 1.998327 4.888805 3.095735 6.457202 0.962480 0.997716 3.085433 3.230153 3.530432 4.614108 1.688800 3.075631 6.314930 6.124872 4.213160 4.120047 2.897999 5.663853 0.000000 3.451849 3.541787 3.508132 4.798919 3.219801 3.536694 5.219076 4.149338 3.346314 4.987729 3.428183 6.749473 3.135324 1.643332 0.985424 0.962699 5.017229 5.805291 3.588204 4.754617 5.832250 6.256092 2.719740 4.274369 3.887030 6.047393 2.633963 0.000000 4.921237 5.866202 3.576934 5.367518 6.130700 4.403503 2.997628 3.077842 3.066708 4.077153 3.021179 3.486501 4.682658 4.510148 5.332975 5.934453 0.985260 0.975003 2.926627 1.497610 4.959037 3.878670 5.203149 4.086835 2.735787 2.817369 3.955997 5.529259 0.000000 4.658261 5.757917 3.790436 5.290217 4.996663 2.922427 4.084319 1.085783 3.279143 2.997899 3.678123 5.151744 3.290685 3.201266 4.137770 5.067830 2.853253 3.042886 0.994674 1.038108 4.789807 4.226836 4.179618 2.455010 3.614010 4.226041 2.675926 4.324717 2.531279 0.000000 3.633922 4.943165 3.588902 2.875155 4.189798 2.937260 2.932048 3.493811 6.060811 1.730472 5.174675 3.499511 7.089739 6.138035 5.290615 6.629578 4.979437 3.867848 5.003477 4.219995 0.969497 0.971664 3.823251 2.697602 5.768398 2.859616 6.223445 6.131303 4.521479 4.341059 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4807,1.2767,-.3815;1.5824,2.3585,-1.2376;.5616,.3053,-.9423;2.7252,.6361,-.2054;1.5012,2.2586,1.3847;.4603,.2541,1.8916;1.1587,-1.3406,-1.3383;-.9346,-1.0858,1.7981;-2.6422,.181,-1.3741;1.0337,-1.181,2.0382;-1.1795,.2134,-1.8344;1.7389,-2.5723,-2.0906;-4.0598,.9746,.7806;-2.6239,1.5619,.4801;-.62,2.4479,.6222;-1.4262,3.3073,-.3882;-1.758,-1.8823,-1.4259;-.5606,-2.7681,-.9983;-2.4178,-.62,1.1273;-1.7161,-1.969,.5228;2.8669,-1.0265,.9088;2.1469,-2.2857,.452;.9033,1.6627,.92;.2556,-.6212,2.2916;-2.031,-.2116,-2.0172;1.2535,-2.3113,-1.3012;-3.1815,.7346,.4687;-1.5234,2.7804,.4116;-1.505,-2.6114,-.8134;-1.8829,-1.4176,1.3865;2.4372,-1.8233,1.2558; 0.5090851 0.4495220 0.3525143 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= 394 RedAO= T EigKep= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297758015 -1012.99297758 1 1.009879277864e+03 -4.622676544907e+03 1.489190403423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT93.200S Thu Mar 14 11:00:24 2024 -24.66522 -24.64802 -24.63775 -19.18616 -19.16974 -19.16760 -19.15253 -19.14766 -19.14653 -19.14262 -19.13757 -19.13457 -6.86562 -1.20782 -1.16715 -1.15718 -1.09300 -1.05992 -1.05768 -1.04607 -1.03907 -1.03510 -1.02647 -1.02193 -1.01915 -0.59834 -0.59543 -0.59166 -0.58542 -0.57712 -0.56674 -0.55623 -0.55205 -0.54861 -0.54485 -0.53068 -0.50797 -0.50689 -0.47339 -0.45820 -0.45108 -0.43613 -0.43372 -0.42605 -0.42406 -0.42194 -0.41273 -0.40766 -0.40524 -0.39432 -0.39184 -0.37437 -0.37095 -0.36781 -0.35813 -0.35070 -0.34892 -0.34705 -0.34010 -0.32912 -0.32793 -0.02748 -0.00633 0.00289 0.02037 0.04315 0.05113 0.05543 0.06678 0.07293 0.08864 0.09803 0.10387 0.10858 0.11249 0.11657 0.12643 0.12736 0.14035 0.14723 0.15097 0.15678 0.16043 0.16289 0.16615 0.17405 0.18134 0.18793 0.18966 0.19497 0.20160 0.20785 0.21314 0.21381 0.21750 0.22076 0.22257 0.22637 0.23532 0.24104 0.24426 0.25271 0.25484 0.25726 0.25975 0.26230 0.27028 0.27539 0.28123 0.28682 0.29731 0.30132 0.30459 0.31096 0.31519 0.32465 0.32966 0.33296 0.33921 0.35426 0.36445 0.37710 0.39015 0.40056 0.40690 0.41522 0.43618 0.44737 0.45568 0.45924 0.46234 0.48066 0.49024 0.49330 0.50671 0.50974 0.52533 0.52886 0.53806 0.54420 0.54767 0.55016 0.56581 0.56865 0.58037 0.58122 0.60101 0.61160 0.61923 0.62118 0.63655 0.63969 0.64940 0.66288 0.66901 0.69507 0.77556 0.92078 0.93063 0.93574 0.94753 0.95111 0.95517 0.96011 0.96909 0.97687 0.98871 0.99184 1.00632 1.01516 1.02308 1.02591 1.03063 1.03603 1.04115 1.05338 1.05902 1.06687 1.06900 1.08149 1.09071 1.11396 1.12027 1.13007 1.17390 1.18409 1.20901 1.21714 1.23941 1.25152 1.26440 1.27168 1.28913 1.29620 1.30866 1.31867 1.32124 1.32955 1.34394 1.34877 1.35919 1.36983 1.37956 1.38941 1.40167 1.40746 1.41372 1.42696 1.43401 1.43929 1.45248 1.46554 1.47518 1.49103 1.49241 1.50465 1.51935 1.53067 1.54523 1.54917 1.57173 1.57526 1.58771 1.60047 1.60514 1.61327 1.62985 1.65088 1.65760 1.67552 1.69611 1.70803 1.71560 1.72878 1.74021 1.74971 1.77062 1.77496 1.78551 1.82076 1.83256 1.88075 1.96995 1.99272 2.00396 2.01099 2.03637 2.07100 2.09718 2.13018 2.13573 2.16493 2.17350 2.19714 2.22080 2.22757 2.23745 2.26160 2.28623 2.30529 2.30707 2.34271 2.37115 2.37942 2.42049 2.44486 2.46062 2.48484 2.49305 2.51623 2.60188 2.63030 2.64375 2.65890 2.67674 2.68919 2.70410 2.71620 2.74509 2.74813 2.76840 2.77688 2.84287 2.84646 2.91567 3.05147 3.05485 3.07516 3.09096 3.10238 3.10891 3.11226 3.12716 3.13929 3.14359 3.14846 3.15105 3.16378 3.16855 3.17821 3.20987 3.25848 3.27048 3.27766 3.29156 3.29561 3.30454 3.32018 3.33860 3.34065 3.34665 3.49117 3.55873 3.65478 3.66239 3.67932 3.70359 3.70957 3.72129 3.72626 3.78919 3.79492 3.81208 3.82097 3.83139 3.83667 3.84144 3.87018 3.87397 3.88184 3.88865 3.89365 3.90009 3.90314 3.90816 3.91249 3.93630 3.95835 3.97860 4.08400 4.22506 4.24888 4.36507 4.65093 4.66975 4.95255 4.97075 4.98372 5.00129 5.01104 5.01952 5.03669 5.15804 5.16011 5.30697 5.33418 5.35667 5.37293 5.39658 5.40726 5.42517 5.46284 5.55086 5.61442 5.61826 5.63545 5.64670 5.65359 5.66889 5.69017 5.71841 5.85435 6.33829 6.34755 6.37835 6.42301 6.43719 6.49148 6.55700 6.64926 6.66957 14.55913 49.86354 49.87047 49.88356 49.89700 49.90250 49.91599 49.93392 49.94557 49.96251 66.83123 66.84676 66.85058 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.884443 -0.341852 -0.444873 -0.394023 0.290636 0.364580 0.283147 0.520399 0.307760 0.400178 0.281065 0.301083 0.321215 0.444653 0.387140 0.278942 0.343446 0.354229 0.403375 0.439932 0.277603 0.331963 -0.809553 -0.711719 -0.562192 -0.639154 -0.783872 -0.670038 -0.645449 -0.619216 -0.593846 -0.00000 -2.4478 1.0558 0.0245 2.6659 -76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245 5.4140 0.0960 -5.5100 -10.7308 -5.8766 10.4245 -67.6622 24.2226 -19.4420 10.9362 23.5353 12.5212 19.6022 -0.4841 -13.5991 35.6648 -1495.7853 -1485.9760 -892.8405 -87.6568 -98.5267 -68.2409 16.7244 -70.9181 63.8780 -562.3501 -441.4008 -368.7074 69.1808 0.2674 -21.4443 (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) GINC-CIBELES06 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929776 RMSD=4.313e-09 Dipole=0.5493574,0.7379896,-0.5036489 Quadrupole=-1.8342313,5.9461561,-4.1119248,11.3755607,1.4203518,-0.2578846 PG=C01 [X(B1F3H18O9)] 0 1.0788683426 -1.3136207686 1.1509245898 0 2.3143418039 -1.9034495365 0.9528824772 0 0.448836741 -1.0758158227 -0.1334115075 0 0.2211831584 -2.1458331078 1.9004815765 0 1.5521197141 -0.0756496323 2.6765010326 0 -0.3186962416 0.9127982906 1.7375910183 0 -1.1122773654 -1.8793073632 -0.5068674274 0 -1.3434579483 1.7942181213 0.3509477226 0 0.9628643655 0.9764078565 -2.5809529171 0 -1.8160283333 0.5062621893 1.7857408666 0 0.8755624294 -0.4067048222 -1.9238810501 0 -2.1839597079 -2.8869635309 -1.0125877054 0 1.3896541597 3.5216695791 -1.7923247222 0 1.7935049773 2.2990969379 -0.8762378764 0 2.2746317131 0.9767498334 0.8091684004 0 3.4858789709 0.9357355351 -0.1607644784 0 -1.1315223604 0.1703234894 -2.6532442361 0 -2.2803036104 -0.4716359402 -1.834937996 0 -0.485097002 2.4566315146 -0.9495262284 0 -1.7264358233 1.452858834 -1.3085798516 0 -1.6736993802 -1.594368081 2.2626028287 0 -2.6370288263 -1.44932784 1.0948427047 0 1.2024440703 0.0135630929 1.7831066822 0 -1.2224443619 1.2818906749 1.6154284657 0 0.6566972778 0.0695143777 -2.7390059709 0 -2.0614416509 -1.981216199 -0.7102670865 0 1.0994290969 2.6517212886 -1.5002181972 0 2.7925754805 1.5170442954 0.1681720223 0 -2.0256164079 0.3558825575 -2.2832436453 0 -1.3985082699 2.1921742477 -0.6577764812 0 -2.4524390117 -1.0912790717 1.9790699902 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0789,-1.3136,1.1509;2.3143,-1.9035,.9529;.4488,-1.0758,-.1334;.2212,-2.1458,1.9005;1.5521,-.0756,2.6765;-.3187,.9128,1.7376;-1.1123,-1.8793,-.5069;-1.3435,1.7942,.3509;.9629,.9764,-2.581;-1.816,.5063,1.7857;.8756,-.4067,-1.9239;-2.184,-2.887,-1.0126;1.3897,3.5217,-1.7923;1.7935,2.2991,-.8762;2.2746,.9768,.8092;3.4859,.9357,-.1608;-1.1315,.1703,-2.6532;-2.2803,-.4716,-1.8349;-.4851,2.4566,-.9495;-1.7264,1.4529,-1.3086;-1.6737,-1.5944,2.2626;-2.637,-1.4493,1.0948;1.2024,.0136,1.7831;-1.2224,1.2819,1.6154;.6567,.0695,-2.739;-2.0614,-1.9812,-.7103;1.0994,2.6517,-1.5002;2.7926,1.517,.1682;-2.0256,.3559,-2.2832;-1.3985,2.1922,-.6578;-2.4524,-1.0913,1.9791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF76 gas 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1110.6491512820 31 31 31 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) -0.0352652427 0.000000 1.383298 0.000000 1.450176 2.311952 0.000000 1.410687 2.310413 2.309434 0.000000 2.020872 2.625394 3.180122 2.580554 0.000000 2.693382 3.934452 2.836255 3.110182 2.314851 0.000000 2.805244 3.724671 1.795033 2.764866 4.526149 3.669226 0.000000 4.020733 5.235893 3.418189 4.513664 4.158001 1.936444 3.779429 0.000000 4.380023 4.754794 3.235167 5.511963 5.393966 4.505138 4.094283 3.818897 0.000000 3.477843 4.853898 3.363886 3.346193 3.532208 1.552287 3.382641 1.985141 5.197239 0.000000 3.212205 3.547689 1.958465 4.251885 4.661635 4.071083 2.850964 3.865612 1.533742 4.673271 0.000000 4.219270 5.006505 3.314336 3.849670 5.955766 5.047859 1.555515 4.947639 5.223783 4.413615 4.042625 0.000000 5.669157 6.150051 4.977349 6.864600 5.739121 4.710093 6.089550 3.879125 2.698600 5.672005 3.964054 7.378976 0.000000 4.203787 4.612846 3.708094 5.471725 4.280145 3.635288 5.102849 3.406086 2.312039 4.830023 3.043277 6.537128 1.580188 0.000000 2.606232 2.884056 2.904309 3.893346 2.261968 2.755251 4.621706 3.737485 3.635059 4.231850 3.367625 6.174635 3.745340 2.195604 0.000000 3.545960 3.267060 3.642899 4.939943 3.579441 4.251949 5.402527 4.931667 3.496365 5.664234 3.424103 6.890987 3.707183 2.287966 1.552280 0.000000 4.643234 5.401728 3.224896 5.284961 5.972321 4.526742 2.967876 3.421567 2.245318 4.503997 2.212085 3.625794 4.281242 4.030535 4.923465 5.302707 0.000000 4.572565 5.561726 3.272374 4.797263 5.932736 4.304361 2.260441 3.284794 3.629257 3.779041 3.157787 2.553302 5.423734 5.019162 5.462285 6.167042 1.549657 0.000000 4.590499 5.519631 3.743856 5.459309 4.869371 3.103500 4.403370 1.693165 2.636135 3.613448 3.316543 5.607506 2.315018 2.285217 3.591540 4.324803 2.923649 3.547037 0.000000 4.644599 5.718995 3.536528 5.200181 5.382020 3.398905 3.481848 1.737018 3.013017 3.237112 3.256834 4.373900 3.771472 3.645960 4.551931 5.362194 1.951138 2.070629 1.636277 0.000000 2.981824 4.208963 3.242675 2.006446 3.589391 2.897853 2.840132 3.904613 6.084438 2.158773 5.043404 3.557814 7.211131 6.085466 4.930764 6.236616 5.251061 4.291659 5.304823 4.694861 0.000000 3.718797 4.974178 3.342258 3.050172 4.683759 3.371562 2.252826 3.570336 5.688137 2.230631 4.747426 2.591010 7.018599 6.129068 5.485606 6.689924 4.351778 3.109140 4.905790 3.876636 1.520758 0.000000 1.475243 2.366543 2.329745 2.374793 0.963528 1.767643 3.766281 3.421027 4.475431 3.058420 3.745028 5.262765 5.012541 3.555999 1.739503 3.137373 5.015295 5.045314 4.035302 4.495379 3.329799 4.165970 0.000000 3.499783 4.805644 3.377929 3.730229 3.266037 0.983826 3.809127 1.369684 4.741151 0.991437 4.447437 5.020989 4.842773 4.042160 3.601764 5.044105 4.411963 4.012350 2.915937 2.972047 2.982504 3.119553 2.741688 0.000000 4.150042 4.502267 2.853789 5.159678 5.490953 4.658588 3.451032 4.064854 0.970142 5.174790 0.969080 4.448664 3.653876 3.119820 4.003789 3.924530 1.793111 3.120282 3.194411 3.104687 5.763275 5.277680 4.555269 4.895113 0.000000 3.710966 4.681837 2.730203 3.471813 5.306525 4.171869 0.976048 3.986926 4.625303 3.532398 3.546539 0.962698 6.585033 5.762746 5.464410 6.291528 3.044509 1.895156 4.715570 3.501868 3.022904 1.967899 4.566071 4.093976 3.963528 0.000000 4.770002 5.314442 4.023178 5.945806 5.008839 3.939333 5.138931 3.182738 1.998327 4.888805 3.095735 6.457202 0.962480 0.997716 3.085433 3.230153 3.530432 4.614108 1.688800 3.075631 6.314930 6.124872 4.213160 4.120047 2.897999 5.663853 0.000000 3.451849 3.541787 3.508132 4.798919 3.219801 3.536694 5.219076 4.149338 3.346314 4.987729 3.428183 6.749473 3.135324 1.643332 0.985424 0.962699 5.017229 5.805291 3.588204 4.754617 5.832250 6.256092 2.719740 4.274369 3.887030 6.047393 2.633963 0.000000 4.921237 5.866202 3.576934 5.367518 6.130700 4.403503 2.997628 3.077842 3.066708 4.077153 3.021179 3.486501 4.682658 4.510148 5.332975 5.934453 0.985260 0.975003 2.926627 1.497610 4.959037 3.878670 5.203149 4.086835 2.735787 2.817369 3.955997 5.529259 0.000000 4.658261 5.757917 3.790436 5.290217 4.996663 2.922427 4.084319 1.085783 3.279143 2.997899 3.678123 5.151744 3.290685 3.201266 4.137770 5.067830 2.853253 3.042886 0.994674 1.038108 4.789807 4.226836 4.179618 2.455010 3.614010 4.226041 2.675926 4.324717 2.531279 0.000000 3.633922 4.943165 3.588902 2.875155 4.189798 2.937260 2.932048 3.493811 6.060811 1.730472 5.174675 3.499511 7.089739 6.138035 5.290615 6.629578 4.979437 3.867848 5.003477 4.219995 0.969497 0.971664 3.823251 2.697602 5.768398 2.859616 6.223445 6.131303 4.521479 4.341059 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4807,1.2767,-.3815;1.5824,2.3585,-1.2376;.5616,.3053,-.9423;2.7252,.6361,-.2054;1.5012,2.2586,1.3847;.4603,.2541,1.8916;1.1587,-1.3406,-1.3383;-.9346,-1.0858,1.7981;-2.6422,.181,-1.3741;1.0337,-1.181,2.0382;-1.1795,.2134,-1.8344;1.7389,-2.5723,-2.0906;-4.0598,.9746,.7806;-2.6239,1.5619,.4801;-.62,2.4479,.6222;-1.4262,3.3073,-.3882;-1.758,-1.8823,-1.4259;-.5606,-2.7681,-.9983;-2.4178,-.62,1.1273;-1.7161,-1.969,.5228;2.8669,-1.0265,.9088;2.1469,-2.2857,.452;.9033,1.6627,.92;.2556,-.6212,2.2916;-2.031,-.2116,-2.0172;1.2535,-2.3113,-1.3012;-3.1815,.7346,.4687;-1.5234,2.7804,.4116;-1.505,-2.6114,-.8134;-1.8829,-1.4176,1.3865;2.4372,-1.8233,1.2558; 0.5090851 0.4495220 0.3525143 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= 394 RedAO= T EigKep= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99297758015 -1012.99297758 1 1.009879277864e+03 -4.622676544907e+03 1.489190403423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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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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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.884443 -0.341852 -0.444873 -0.394023 0.290636 0.364580 0.283147 0.520399 0.307760 0.400178 0.281065 0.301083 0.321215 0.444653 0.387140 0.278942 0.343446 0.354229 0.403375 0.439932 0.277603 0.331963 -0.809553 -0.711719 -0.562192 -0.639154 -0.783872 -0.670038 -0.645449 -0.619216 -0.593846 -0.00000 -2.4478 1.0558 0.0245 2.6659 -76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245 5.4140 0.0960 -5.5100 -10.7308 -5.8766 10.4245 -67.6622 24.2226 -19.4420 10.9362 23.5353 12.5212 19.6022 -0.4841 -13.5991 35.6648 -1495.7853 -1485.9760 -892.8405 -87.6568 -98.5267 -68.2409 16.7244 -70.9181 63.8780 -562.3501 -441.4008 -368.7074 69.1808 0.2674 -21.4443 (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) GINC-CIBELES06 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929776 RMSD=4.313e-09 Dipole=0.5493574,0.7379896,-0.5036489 Quadrupole=-1.8342313,5.9461561,-4.1119248,11.3755607,1.4203518,-0.2578846 PG=C01 [X(B1F3H18O9)] 0 1.0788683426 -1.3136207686 1.1509245898 0 2.3143418039 -1.9034495365 0.9528824772 0 0.448836741 -1.0758158227 -0.1334115075 0 0.2211831584 -2.1458331078 1.9004815765 0 1.5521197141 -0.0756496323 2.6765010326 0 -0.3186962416 0.9127982906 1.7375910183 0 -1.1122773654 -1.8793073632 -0.5068674274 0 -1.3434579483 1.7942181213 0.3509477226 0 0.9628643655 0.9764078565 -2.5809529171 0 -1.8160283333 0.5062621893 1.7857408666 0 0.8755624294 -0.4067048222 -1.9238810501 0 -2.1839597079 -2.8869635309 -1.0125877054 0 1.3896541597 3.5216695791 -1.7923247222 0 1.7935049773 2.2990969379 -0.8762378764 0 2.2746317131 0.9767498334 0.8091684004 0 3.4858789709 0.9357355351 -0.1607644784 0 -1.1315223604 0.1703234894 -2.6532442361 0 -2.2803036104 -0.4716359402 -1.834937996 0 -0.485097002 2.4566315146 -0.9495262284 0 -1.7264358233 1.452858834 -1.3085798516 0 -1.6736993802 -1.594368081 2.2626028287 0 -2.6370288263 -1.44932784 1.0948427047 0 1.2024440703 0.0135630929 1.7831066822 0 -1.2224443619 1.2818906749 1.6154284657 0 0.6566972778 0.0695143777 -2.7390059709 0 -2.0614416509 -1.981216199 -0.7102670865 0 1.0994290969 2.6517212886 -1.5002181972 0 2.7925754805 1.5170442954 0.1681720223 0 -2.0256164079 0.3558825575 -2.2832436453 0 -1.3985082699 2.1921742477 -0.6577764812 0 -2.4524390117 -1.0912790717 1.9790699902 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0789,-1.3136,1.1509;2.3143,-1.9035,.9529;.4488,-1.0758,-.1334;.2212,-2.1458,1.9005;1.5521,-.0756,2.6765;-.3187,.9128,1.7376;-1.1123,-1.8793,-.5069;-1.3435,1.7942,.3509;.9629,.9764,-2.581;-1.816,.5063,1.7857;.8756,-.4067,-1.9239;-2.184,-2.887,-1.0126;1.3897,3.5217,-1.7923;1.7935,2.2991,-.8762;2.2746,.9768,.8092;3.4859,.9357,-.1608;-1.1315,.1703,-2.6532;-2.2803,-.4716,-1.8349;-.4851,2.4566,-.9495;-1.7264,1.4529,-1.3086;-1.6737,-1.5944,2.2626;-2.637,-1.4493,1.0948;1.2024,.0136,1.7831;-1.2224,1.2819,1.6154;.6567,.0695,-2.739;-2.0614,-1.9812,-.7103;1.0994,2.6517,-1.5002;2.7926,1.517,.1682;-2.0256,.3559,-2.2832;-1.3985,2.1922,-.6578;-2.4524,-1.0913,1.9791; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF76 gas 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1110.6491512820 31 31 31 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) -0.0352652427 0.000000 1.383298 0.000000 1.450176 2.311952 0.000000 1.410687 2.310413 2.309434 0.000000 2.020872 2.625394 3.180122 2.580554 0.000000 2.693382 3.934452 2.836255 3.110182 2.314851 0.000000 2.805244 3.724671 1.795033 2.764866 4.526149 3.669226 0.000000 4.020733 5.235893 3.418189 4.513664 4.158001 1.936444 3.779429 0.000000 4.380023 4.754794 3.235167 5.511963 5.393966 4.505138 4.094283 3.818897 0.000000 3.477843 4.853898 3.363886 3.346193 3.532208 1.552287 3.382641 1.985141 5.197239 0.000000 3.212205 3.547689 1.958465 4.251885 4.661635 4.071083 2.850964 3.865612 1.533742 4.673271 0.000000 4.219270 5.006505 3.314336 3.849670 5.955766 5.047859 1.555515 4.947639 5.223783 4.413615 4.042625 0.000000 5.669157 6.150051 4.977349 6.864600 5.739121 4.710093 6.089550 3.879125 2.698600 5.672005 3.964054 7.378976 0.000000 4.203787 4.612846 3.708094 5.471725 4.280145 3.635288 5.102849 3.406086 2.312039 4.830023 3.043277 6.537128 1.580188 0.000000 2.606232 2.884056 2.904309 3.893346 2.261968 2.755251 4.621706 3.737485 3.635059 4.231850 3.367625 6.174635 3.745340 2.195604 0.000000 3.545960 3.267060 3.642899 4.939943 3.579441 4.251949 5.402527 4.931667 3.496365 5.664234 3.424103 6.890987 3.707183 2.287966 1.552280 0.000000 4.643234 5.401728 3.224896 5.284961 5.972321 4.526742 2.967876 3.421567 2.245318 4.503997 2.212085 3.625794 4.281242 4.030535 4.923465 5.302707 0.000000 4.572565 5.561726 3.272374 4.797263 5.932736 4.304361 2.260441 3.284794 3.629257 3.779041 3.157787 2.553302 5.423734 5.019162 5.462285 6.167042 1.549657 0.000000 4.590499 5.519631 3.743856 5.459309 4.869371 3.103500 4.403370 1.693165 2.636135 3.613448 3.316543 5.607506 2.315018 2.285217 3.591540 4.324803 2.923649 3.547037 0.000000 4.644599 5.718995 3.536528 5.200181 5.382020 3.398905 3.481848 1.737018 3.013017 3.237112 3.256834 4.373900 3.771472 3.645960 4.551931 5.362194 1.951138 2.070629 1.636277 0.000000 2.981824 4.208963 3.242675 2.006446 3.589391 2.897853 2.840132 3.904613 6.084438 2.158773 5.043404 3.557814 7.211131 6.085466 4.930764 6.236616 5.251061 4.291659 5.304823 4.694861 0.000000 3.718797 4.974178 3.342258 3.050172 4.683759 3.371562 2.252826 3.570336 5.688137 2.230631 4.747426 2.591010 7.018599 6.129068 5.485606 6.689924 4.351778 3.109140 4.905790 3.876636 1.520758 0.000000 1.475243 2.366543 2.329745 2.374793 0.963528 1.767643 3.766281 3.421027 4.475431 3.058420 3.745028 5.262765 5.012541 3.555999 1.739503 3.137373 5.015295 5.045314 4.035302 4.495379 3.329799 4.165970 0.000000 3.499783 4.805644 3.377929 3.730229 3.266037 0.983826 3.809127 1.369684 4.741151 0.991437 4.447437 5.020989 4.842773 4.042160 3.601764 5.044105 4.411963 4.012350 2.915937 2.972047 2.982504 3.119553 2.741688 0.000000 4.150042 4.502267 2.853789 5.159678 5.490953 4.658588 3.451032 4.064854 0.970142 5.174790 0.969080 4.448664 3.653876 3.119820 4.003789 3.924530 1.793111 3.120282 3.194411 3.104687 5.763275 5.277680 4.555269 4.895113 0.000000 3.710966 4.681837 2.730203 3.471813 5.306525 4.171869 0.976048 3.986926 4.625303 3.532398 3.546539 0.962698 6.585033 5.762746 5.464410 6.291528 3.044509 1.895156 4.715570 3.501868 3.022904 1.967899 4.566071 4.093976 3.963528 0.000000 4.770002 5.314442 4.023178 5.945806 5.008839 3.939333 5.138931 3.182738 1.998327 4.888805 3.095735 6.457202 0.962480 0.997716 3.085433 3.230153 3.530432 4.614108 1.688800 3.075631 6.314930 6.124872 4.213160 4.120047 2.897999 5.663853 0.000000 3.451849 3.541787 3.508132 4.798919 3.219801 3.536694 5.219076 4.149338 3.346314 4.987729 3.428183 6.749473 3.135324 1.643332 0.985424 0.962699 5.017229 5.805291 3.588204 4.754617 5.832250 6.256092 2.719740 4.274369 3.887030 6.047393 2.633963 0.000000 4.921237 5.866202 3.576934 5.367518 6.130700 4.403503 2.997628 3.077842 3.066708 4.077153 3.021179 3.486501 4.682658 4.510148 5.332975 5.934453 0.985260 0.975003 2.926627 1.497610 4.959037 3.878670 5.203149 4.086835 2.735787 2.817369 3.955997 5.529259 0.000000 4.658261 5.757917 3.790436 5.290217 4.996663 2.922427 4.084319 1.085783 3.279143 2.997899 3.678123 5.151744 3.290685 3.201266 4.137770 5.067830 2.853253 3.042886 0.994674 1.038108 4.789807 4.226836 4.179618 2.455010 3.614010 4.226041 2.675926 4.324717 2.531279 0.000000 3.633922 4.943165 3.588902 2.875155 4.189798 2.937260 2.932048 3.493811 6.060811 1.730472 5.174675 3.499511 7.089739 6.138035 5.290615 6.629578 4.979437 3.867848 5.003477 4.219995 0.969497 0.971664 3.823251 2.697602 5.768398 2.859616 6.223445 6.131303 4.521479 4.341059 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4807,1.2767,-.3815;1.5824,2.3585,-1.2376;.5616,.3053,-.9423;2.7252,.6361,-.2054;1.5012,2.2586,1.3847;.4603,.2541,1.8916;1.1587,-1.3406,-1.3383;-.9346,-1.0858,1.7981;-2.6422,.181,-1.3741;1.0337,-1.181,2.0382;-1.1795,.2134,-1.8344;1.7389,-2.5723,-2.0906;-4.0598,.9746,.7806;-2.6239,1.5619,.4801;-.62,2.4479,.6222;-1.4262,3.3073,-.3882;-1.758,-1.8823,-1.4259;-.5606,-2.7681,-.9983;-2.4178,-.62,1.1273;-1.7161,-1.969,.5228;2.8669,-1.0265,.9088;2.1469,-2.2857,.452;.9033,1.6627,.92;.2556,-.6212,2.2916;-2.031,-.2116,-2.0172;1.2535,-2.3113,-1.3012;-3.1815,.7346,.4687;-1.5234,2.7804,.4116;-1.505,-2.6114,-.8134;-1.8829,-1.4176,1.3865;2.4372,-1.8233,1.2558; 0.5090851 0.4495220 0.3525143 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= 669 RedAO= T EigKep= 4.36D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00012453799 -1013.04257935543 -0.042454817443 -1013.04279726208 -0.000217906655 -1013.04313129916 -0.000334037076 -1013.04315156734 -0.000020268182 -1013.04315300595 -0.000001438609 -1013.04315313195 -0.000000125995 -1013.04315314877 -0.000000016827 -1013.04315314897 -0.000000000194 -1013.04315314897 -0.000000000003 -1013.04315315 10 1.009730271378e+03 -4.622991839693e+03 1.489604529127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3112.700S Thu Mar 14 11:15:29 2024 -24.66033 -24.64369 -24.63384 -19.18477 -19.16750 -19.16462 -19.15034 -19.14501 -19.14313 -19.14187 -19.13640 -19.13324 -6.85292 -1.20151 -1.16155 -1.15163 -1.09049 -1.05691 -1.05375 -1.04272 -1.03605 -1.03238 -1.02234 -1.01930 -1.01593 -0.59375 -0.59196 -0.58919 -0.58230 -0.57265 -0.56324 -0.55335 -0.54977 -0.54558 -0.54152 -0.52611 -0.50254 -0.50184 -0.47146 -0.45535 -0.44902 -0.43348 -0.43114 -0.42442 -0.42231 -0.41892 -0.41134 -0.40617 -0.40332 -0.39206 -0.38913 -0.37139 -0.36777 -0.36638 -0.35603 -0.34930 -0.34782 -0.34658 -0.33704 -0.32867 -0.32731 -0.02628 -0.00544 0.00317 0.02057 0.04308 0.05074 0.05503 0.06596 0.07258 0.08798 0.09769 0.10367 0.10768 0.11150 0.11607 0.12481 0.12619 0.13998 0.14573 0.14960 0.15560 0.15811 0.15922 0.16464 0.17079 0.17903 0.18417 0.18662 0.19058 0.19607 0.20446 0.20664 0.21079 0.21204 0.21758 0.22131 0.22332 0.23341 0.23614 0.23971 0.24546 0.25189 0.25248 0.25517 0.25821 0.26743 0.27126 0.27880 0.28380 0.29026 0.29306 0.29377 0.29958 0.30408 0.30542 0.31865 0.32469 0.32922 0.34121 0.35739 0.36113 0.37235 0.38281 0.38958 0.39745 0.41439 0.42417 0.42543 0.43489 0.43731 0.44747 0.46374 0.46705 0.47496 0.47978 0.48227 0.49188 0.49771 0.50302 0.51245 0.51424 0.52348 0.52482 0.53075 0.54278 0.54832 0.55067 0.56668 0.56934 0.57040 0.58499 0.59175 0.60343 0.60433 0.61180 0.62112 0.62777 0.63129 0.63849 0.64705 0.65599 0.66382 0.68192 0.69587 0.69852 0.71771 0.72102 0.73068 0.74148 0.74915 0.75630 0.77478 0.78714 0.79457 0.79566 0.81102 0.82004 0.82614 0.82831 0.83872 0.84971 0.85457 0.85934 0.87038 0.87976 0.89347 0.89657 0.90558 0.91117 0.91982 0.92372 0.93068 0.93387 0.94663 0.94701 0.95685 0.95832 0.96553 0.97178 0.97974 0.98551 0.99478 1.00193 1.00594 1.01314 1.02188 1.03116 1.04699 1.04968 1.05413 1.05826 1.06368 1.06911 1.07110 1.08052 1.09602 1.09898 1.10367 1.11044 1.11323 1.12108 1.12591 1.13527 1.14307 1.15808 1.16062 1.17069 1.17880 1.18062 1.18921 1.19689 1.20507 1.21666 1.22544 1.23247 1.24194 1.26648 1.26704 1.27556 1.28423 1.29307 1.30503 1.31493 1.32234 1.32719 1.32849 1.34145 1.35133 1.35489 1.36012 1.36284 1.36757 1.38252 1.38741 1.39396 1.39773 1.41233 1.41503 1.42171 1.42691 1.43412 1.44280 1.44908 1.46826 1.47389 1.47925 1.49746 1.50528 1.51383 1.51910 1.52979 1.53740 1.54672 1.55352 1.55761 1.56073 1.58650 1.59765 1.61419 1.61842 1.62563 1.63566 1.64398 1.65856 1.67407 1.68509 1.69666 1.70782 1.72400 1.74095 1.75601 1.76735 1.77685 1.79821 1.82091 1.83570 1.85326 1.87214 1.88883 1.89042 1.89451 1.91708 1.92956 1.93733 1.94199 1.97688 1.97960 2.00908 2.03429 2.05949 2.06554 2.08661 2.09794 2.11389 2.12167 2.15916 2.17279 2.20193 2.22078 2.22560 2.24656 2.26513 2.27183 2.27618 2.30678 2.33650 2.38351 2.39843 2.55921 2.58025 2.60698 2.65607 2.67653 2.69540 2.69886 2.71889 2.74147 2.75060 2.76090 2.76984 2.77659 2.79359 2.82733 2.84119 2.85969 2.87662 2.88731 2.92995 2.94840 2.97509 2.99563 3.02929 3.04863 3.08019 3.12407 3.13078 3.14683 3.17221 3.20006 3.21356 3.22368 3.23670 3.24180 3.24429 3.27096 3.28132 3.30209 3.31597 3.31966 3.33417 3.34128 3.35620 3.36284 3.37290 3.38360 3.40236 3.40969 3.41628 3.42792 3.43774 3.45430 3.45820 3.46242 3.46741 3.47973 3.48959 3.49171 3.49676 3.51381 3.52212 3.53115 3.54419 3.56205 3.56838 3.57601 3.59507 3.61361 3.62504 3.64987 3.75084 3.78918 3.81296 3.82452 3.85161 3.87706 3.91321 3.92118 3.94958 3.99214 4.01475 4.02724 4.03985 4.05721 4.09632 4.09894 4.11255 4.13720 4.14451 4.15500 4.17172 4.17370 4.19198 4.19884 4.21547 4.24306 4.25392 4.26898 4.27974 4.28720 4.31852 4.32459 4.33982 4.34701 4.36352 4.36837 4.38015 4.41732 4.55183 4.61502 4.61568 4.63730 4.64599 4.65945 4.66968 4.67486 4.68711 4.70150 4.71522 4.72336 4.74415 4.74779 4.76131 4.77367 4.77855 4.81929 4.82578 4.83416 4.84202 4.84903 4.86309 4.87181 4.87530 4.89847 4.91222 4.92765 4.93652 4.94943 4.99787 5.02472 5.03236 5.04205 5.05007 5.05694 5.07624 5.08413 5.08821 5.10901 5.11020 5.11752 5.14134 5.15247 5.16625 5.18725 5.19599 5.20351 5.20565 5.22017 5.22989 5.23297 5.25320 5.25940 5.27045 5.27554 5.28711 5.29772 5.30283 5.31201 5.31926 5.32569 5.33588 5.35721 5.37291 5.38416 5.39642 5.40038 5.41676 5.42025 5.42768 5.44081 5.44205 5.45199 5.45923 5.47948 5.48936 5.51396 5.52365 5.52796 5.53700 5.54094 5.55860 5.56814 5.57758 5.58354 5.59866 5.60387 5.61895 5.62171 5.63603 5.65057 5.65875 5.66966 5.70650 5.72531 5.73756 5.74073 5.74779 5.75346 5.77268 5.79529 5.80280 5.82367 5.85972 5.87949 5.90971 5.93820 5.94289 6.11182 6.42539 6.48854 6.52210 6.53851 6.58511 6.61868 6.64201 6.65209 6.65594 6.65819 6.66582 6.71013 6.71909 6.73336 6.74328 6.77215 6.83339 6.87146 6.88936 6.90360 6.92640 6.93905 6.95193 6.95945 6.98212 6.99239 6.99882 7.01880 7.02617 7.03365 7.04705 7.05792 7.07264 7.07404 7.10007 7.10683 7.12729 7.14857 7.17713 7.26135 7.34761 7.36664 7.40884 7.44420 7.46284 7.66423 8.02880 8.07525 14.33289 14.34872 14.36148 14.37045 14.37407 14.37858 14.38067 14.38597 14.40044 14.40389 14.40511 14.41336 14.41543 14.42184 14.42621 14.42726 14.43838 14.44296 14.44856 14.45971 14.46817 14.47427 14.48881 14.49493 14.52299 14.52933 14.57373 14.63504 14.63849 14.64935 14.65808 14.65960 14.66903 14.67525 14.68994 14.77516 14.89313 14.97701 15.00815 15.03127 15.03793 15.04772 15.05199 15.08589 15.09284 16.02466 19.34297 19.35557 19.37476 19.38548 19.39457 19.40521 19.41032 19.44931 19.46646 19.48662 19.52479 19.57318 19.58852 19.63038 19.68440 49.98817 50.00408 50.01644 50.02749 50.03807 50.04049 50.05898 50.06726 50.15277 66.98970 67.06736 67.09150 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.174795 -0.429952 -0.455180 -0.422288 0.249414 0.451439 0.341184 0.652594 0.283260 0.404850 0.298475 0.261835 0.270049 0.489550 0.477105 0.241692 0.348409 0.336947 0.437867 0.553788 0.285128 0.314669 -1.003499 -0.827526 -0.572547 -0.642272 -0.745891 -0.706526 -0.684710 -0.788377 -0.594282 -0.00000 -2.5945 0.7594 0.1757 2.7091 -76.0584 -80.9772 -86.4583 -10.3332 -5.4628 10.0353 5.1063 0.1874 -5.2937 -10.3332 -5.4628 10.0353 -67.4136 20.8573 -18.2867 9.7380 21.7865 12.5636 18.5440 -1.4145 -12.4281 34.1418 -1490.1882 -1471.0892 -880.6362 -83.3513 -94.4044 -66.7212 17.0230 -66.3387 60.0923 -555.4492 -435.7511 -365.7131 66.7359 0.4708 -20.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 14-Mar-2024 0 Single Point 9-agua-BF3/ CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431531 RMSD=2.550e-09 Dipole=0.4322763,0.8136945,-0.5357516 Quadrupole=-1.6904502,5.542347,-3.8518968,10.9573092,1.3523023,-0.2135721 PG=C01 [X(B1F3H18O9)] 0 1.0788683426 -1.3136207686 1.1509245898 0 2.3143418039 -1.9034495365 0.9528824772 0 0.448836741 -1.0758158227 -0.1334115075 0 0.2211831584 -2.1458331078 1.9004815765 0 1.5521197141 -0.0756496323 2.6765010326 0 -0.3186962416 0.9127982906 1.7375910183 0 -1.1122773654 -1.8793073632 -0.5068674274 0 -1.3434579483 1.7942181213 0.3509477226 0 0.9628643655 0.9764078565 -2.5809529171 0 -1.8160283333 0.5062621893 1.7857408666 0 0.8755624294 -0.4067048222 -1.9238810501 0 -2.1839597079 -2.8869635309 -1.0125877054 0 1.3896541597 3.5216695791 -1.7923247222 0 1.7935049773 2.2990969379 -0.8762378764 0 2.2746317131 0.9767498334 0.8091684004 0 3.4858789709 0.9357355351 -0.1607644784 0 -1.1315223604 0.1703234894 -2.6532442361 0 -2.2803036104 -0.4716359402 -1.834937996 0 -0.485097002 2.4566315146 -0.9495262284 0 -1.7264358233 1.452858834 -1.3085798516 0 -1.6736993802 -1.594368081 2.2626028287 0 -2.6370288263 -1.44932784 1.0948427047 0 1.2024440703 0.0135630929 1.7831066822 0 -1.2224443619 1.2818906749 1.6154284657 0 0.6566972778 0.0695143777 -2.7390059709 0 -2.0614416509 -1.981216199 -0.7102670865 0 1.0994290969 2.6517212886 -1.5002181972 0 2.7925754805 1.5170442954 0.1681720223 0 -2.0256164079 0.3558825575 -2.2832436453 0 -1.3985082699 2.1921742477 -0.6577764812 0 -2.4524390117 -1.0912790717 1.9790699902