Gaussian 16 GINC-CIBELES2-222 LAMSABHI Optimization 9Agua-BF3 CONF61 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8468,-1.5569,-.3341;1.4878,-2.5906,.2826;1.5766,-1.022,-1.4011;-.4199,-1.9258,-.7925;.717,-.4248,.6798;.0438,-.534,1.4725;.57,.494,.2824;-2.5422,1.69,.8333;3.1963,-.0814,-.8164;-2.3279,-2.2694,.4458;.2631,1.928,-.26;1.13,2.4207,-.2128;-1.0085,-.5007,2.4791;-1.7479,-1.0323,2.0926;-.3635,2.3001,.3841;-1.3354,.411,2.4871;3.8032,.4501,-.2843;3.8524,-.0148,.5543;-1.9361,2.1152,1.4778;-2.4186,2.8364,1.8851;-2.8904,-1.7455,1.0242;-3.1629,-.9874,.4819;-3.2724,.6991,-.4149;-4.1074,.9385,-.8223;-2.5908,.6869,-1.1463;-1.3683,.7539,-2.2026;-.6905,1.2693,-1.7297;-.9858,-.1239,-2.3012;2.6721,2.8887,-.0917;3.1678,2.0374,-.1224;3.0214,3.4235,-.8067; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212087/Gau-6639.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212087/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF61/ #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 9Agua-BF3 CONF61 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 17 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 18 30 20 22 23 24 25 26 27 28 30 31 1.3637 1.399 1.3967 1.5253 1.0457 1.0118 1.4566 1.5635 0.9817 1.753 0.9664 0.962 0.9982 0.9726 1.8717 1.6161 0.9894 0.9685 1.7191 1.9244 0.9601 1.7174 0.9585 0.9711 1.9133 0.9594 0.9999 1.6171 0.9741 0.9626 0.9856 0.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 13 11 9 9 18 8 8 15 10 10 14 21 8 8 8 22 22 24 25 25 27 11 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 14 15 17 17 17 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 14 16 16 21 19 18 30 30 15 20 20 14 22 22 23 22 24 25 24 25 25 27 28 28 26 30 31 31 112.926 111.9957 107.5793 108.8917 105.5194 109.6916 118.7575 115.1737 107.4034 105.4186 104.3377 92.8481 109.8326 130.789 109.0496 104.9304 105.7326 104.8745 164.2484 150.0045 104.2793 109.1376 112.593 99.9635 107.1002 125.4922 102.1821 104.6824 102.1057 164.9995 98.0872 121.5925 104.108 117.9558 107.0461 106.5992 103.3405 109.241 104.8276 157.2239 103.1456 116.9607 105.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 11 23 17 5 5 19 11 23 17 6 7 8 12 25 30 6 7 8 12 25 30 13 11 23 29 26 29 13 11 23 29 26 29 10 9 1 3 2 5 10 9 1 3 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.8114 165.9159 168.4744 177.3028 172.844 189.8557 181.1043 181.5975 185.8236 186.7858 185.9453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 27 27 9 9 18 18 15 15 15 20 20 20 7 12 27 7 12 15 6 16 13 13 11 11 10 14 21 21 21 8 8 22 22 24 24 25 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 13 13 14 14 15 15 21 21 22 22 22 23 23 23 23 23 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 15 15 15 27 27 27 14 14 21 21 19 19 22 22 23 23 23 26 26 26 26 26 26 27 27 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 30 31 30 31 30 31 12 31 12 31 22 24 25 22 24 25 19 19 19 26 26 26 21 21 10 22 8 20 23 23 8 24 25 27 28 27 28 27 28 11 11 -71.5295 159.0568 167.6691 38.2554 50.5215 -78.8923 -103.3154 141.2807 30.9338 122.7921 7.3882 -102.9588 -29.0734 -138.1843 100.5337 -8.5772 23.4314 137.2528 133.0638 -113.1147 -77.1395 36.6819 28.707 -92.7124 -85.0246 153.5561 107.4914 -120.9077 -1.1152 -120.0213 11.5796 131.3721 -45.5238 -158.0995 52.6696 54.2046 167.4405 -52.025 -37.9486 73.2237 64.8949 -43.2548 -44.2644 -163.7329 -86.995 19.2236 -35.2812 -167.6926 72.2412 2.9518 113.1686 -98.8147 11.4021 131.8446 -117.9386 30.0823 -84.319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1090.9543680765 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= 1.73D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00137 0.00318 0.00367 0.00505 0.00659 0.00716 0.00917 0.01132 0.01237 0.01324 0.01688 0.01876 0.02042 0.02102 0.02443 0.02491 0.02640 0.03090 0.03241 0.03353 0.03887 0.04006 0.04103 0.04595 0.04938 0.05155 0.05268 0.05407 0.05736 0.06048 0.06118 0.06417 0.06990 0.07151 0.07354 0.07681 0.07964 0.08063 0.08470 0.08997 0.09228 0.09475 0.09682 0.10380 0.10713 0.11120 0.11494 0.11780 0.12223 0.12748 0.13049 0.14116 0.14350 0.15840 0.16827 0.17317 0.17965 0.20453 0.21101 0.23635 0.25274 0.28467 0.35224 0.39278 0.41099 0.41970 0.44789 0.45915 0.46187 0.48129 0.48925 0.49557 0.51472 0.51743 0.52301 0.53029 0.53555 0.54236 0.55070 0.55206 0.55555 0.55666 0.55831 0.56982 0.60843 2.26440 -2.52425342e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.57796 2.65457 2.69080 2.88032 1.96120 1.90043 2.82871 3.04609 1.86196 3.35237 1.83871 1.82862 1.87356 1.84084 3.54324 3.17561 1.86708 1.83857 3.32837 3.65013 1.81781 3.28414 1.81841 1.83865 3.65837 1.81852 1.89267 3.10193 1.84406 1.83232 1.86169 1.81682 1.99159 1.94362 1.89038 1.89957 1.84099 1.89270 2.03481 1.98351 1.85000 1.91742 1.86687 1.65204 1.93091 2.17452 1.88542 1.81626 1.85333 1.82353 2.81058 2.58765 1.84669 1.98769 2.11616 1.80986 1.86663 2.17842 1.78648 1.82833 1.81959 2.82298 1.71443 2.18283 1.80634 2.08911 1.73578 1.87070 1.82618 1.88807 1.81247 2.73906 1.82313 2.15050 1.85956 3.11141 3.26938 2.84893 2.87366 2.98479 2.98600 3.32901 3.11961 3.16919 3.21009 3.26311 3.22107 -1.10173 3.02162 3.04244 0.88261 1.00986 -1.14997 -1.77053 2.41735 0.50084 2.29700 0.20169 -1.71482 -0.40186 -2.29431 1.76371 -0.12874 0.40504 2.46278 2.42876 -1.79668 -1.39190 0.66585 0.32836 -1.93798 -1.86802 2.14882 1.77507 -2.11216 0.02205 -2.15703 0.23893 2.37314 -0.87051 -2.95842 0.88992 0.88103 2.94134 -1.03067 -0.68377 1.25694 0.92473 -0.97675 -0.85193 -2.98721 -1.28549 0.58503 -0.70389 -3.12392 1.13317 -0.08117 1.81057 -1.81356 0.07818 2.26371 -2.12774 0.78380 -1.19463 -0.00001 0.00007 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00009 0.00005 -0.00001 -0.00001 0.00010 0.00023 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00014 0.00002 -0.00000 0.00002 -0.00007 -0.00001 0.00021 -0.00001 0.00000 0.00022 -0.00001 -0.00002 0.00013 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00006 0.00003 -0.00000 0.00005 -0.00006 0.00005 -0.00012 -0.00020 0.00017 -0.00002 -0.00001 -0.00005 0.00014 0.00001 0.00011 -0.00003 0.00007 -0.00009 -0.00004 -0.00006 -0.00008 -0.00014 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00014 -0.00005 -0.00005 -0.00011 0.00011 0.00015 -0.00003 -0.00001 -0.00004 -0.00001 -0.00005 -0.00009 -0.00029 -0.00001 -0.00007 0.00001 0.00018 0.00010 0.00022 -0.00001 -0.00001 0.00005 -0.00008 0.00012 -0.00002 0.00001 0.00020 0.00037 0.00022 0.00040 0.00016 0.00034 -0.00020 -0.00017 -0.00035 -0.00007 -0.00004 -0.00021 0.00010 0.00009 0.00001 0.00001 -0.00014 -0.00037 -0.00012 -0.00035 0.00002 -0.00021 0.00019 0.00062 0.00042 0.00084 0.00019 0.00024 0.00005 0.00012 0.00016 -0.00003 0.00004 0.00019 0.00014 0.00037 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0.00020 0.00005 -0.00018 -0.00038 -0.00011 -0.00031 0.00001 0.00010 -0.00008 0.00001 0.00036 0.00045 -0.00039 -0.00090 -0.00111 -0.00162 0.00011 0.00018 0.00006 0.00005 0.00012 0.00000 -0.00019 -0.00018 -0.00033 0.00070 0.00064 0.00070 0.00016 0.00029 -0.00021 -0.00022 0.00013 0.00029 -0.00005 0.00005 0.00011 -0.00002 -0.00029 -0.00017 0.00011 0.00012 0.00039 -0.00013 0.00015 -0.00034 -0.00078 0.00002 0.00007 -0.00011 -0.00007 -0.00003 -0.00011 0.00009 0.00056 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00047 0.00045 -0.00007 0.00000 0.00028 -0.00014 -0.00000 0.00039 -0.00001 -0.00006 0.00090 -0.00002 -0.00010 0.00028 0.00001 -0.00002 -0.00007 -0.00001 0.00002 0.00006 -0.00010 -0.00004 0.00003 0.00003 -0.00030 0.00017 -0.00008 -0.00015 0.00020 -0.00021 -0.00017 0.00004 0.00032 0.00018 0.00013 0.00010 0.00009 -0.00028 -0.00004 0.00043 0.00001 -0.00022 -0.00004 0.00000 0.00014 0.00003 -0.00023 -0.00005 -0.00027 0.00008 -0.00047 0.00030 0.00026 0.00005 0.00019 0.00025 0.00011 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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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 17 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 18 30 20 22 23 24 25 26 27 28 30 31 1.3642 1.4047 1.4239 1.5242 1.0378 1.0057 1.4969 1.6119 0.9853 1.774 0.973 0.9677 0.9914 0.9741 1.875 1.6805 0.988 0.9729 1.7613 1.9316 0.9619 1.7379 0.9623 0.973 1.9359 0.9623 1.0016 1.6415 0.9758 0.9696 0.9852 0.9614 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 13 11 9 9 18 8 8 15 10 10 14 21 8 8 8 22 22 24 25 25 27 11 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 14 15 17 17 17 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 14 16 16 21 19 18 30 30 15 20 20 14 22 22 23 22 24 25 24 25 25 27 28 28 26 30 31 31 114.1098 111.3614 108.311 108.8372 105.481 108.4437 116.5861 113.6469 105.9972 109.8603 106.9635 94.6551 110.6327 124.5911 108.0266 104.0639 106.188 104.4807 161.0343 148.2616 105.8078 113.8864 121.2471 103.6976 106.9502 124.8143 102.3577 104.7558 104.2549 161.745 98.2298 125.0669 103.4955 119.697 99.4528 107.1833 104.6323 108.1787 103.8466 156.9368 104.4579 123.2146 106.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 19 11 23 17 5 5 19 11 23 6 7 8 12 25 30 6 7 8 12 25 13 11 23 29 26 29 13 11 23 29 26 10 9 1 3 2 5 10 9 1 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 187.3215 163.2317 164.6487 171.0158 171.085 190.7384 178.7404 181.5815 183.9247 186.9625 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 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1.641469 0.000000 3.515054 4.853881 3.511816 3.030470 3.321200 3.716297 2.569924 3.183556 4.237400 4.016981 1.875003 2.570862 4.456166 4.424991 2.365378 4.183911 4.749844 5.500321 3.485965 4.293503 4.342578 3.835952 2.984967 3.622455 2.110914 0.975836 0.000000 2.928171 4.137382 3.103696 1.957153 3.353084 3.724610 3.012657 3.833799 4.417352 3.061440 3.085522 3.833326 4.487547 4.186386 3.581269 4.493923 5.166965 5.844695 4.314591 5.202455 3.631475 3.270428 3.051517 3.657320 2.151205 0.969621 1.531441 0.000000 4.937890 5.994033 4.331841 5.629379 4.124676 4.817053 3.344952 5.584838 3.185544 7.025991 2.648202 1.680462 5.878346 6.480445 3.224789 5.593318 2.713641 3.334928 5.095238 5.605380 7.328003 7.107213 6.459103 7.191516 5.869260 4.952518 4.003522 5.153664 0.000000 4.443994 5.396529 3.697812 5.307674 3.798451 4.619968 3.192352 5.995857 2.310072 6.873777 2.960422 2.149691 5.848160 6.438322 3.681224 5.725565 1.737893 2.383269 5.537290 6.149389 7.276245 7.168049 6.755476 7.540918 6.120032 5.078633 4.188572 5.096587 0.985165 0.000000 5.647691 6.745406 4.888031 6.257439 4.974638 5.702480 4.168175 6.202180 3.696326 7.729837 3.308641 2.349102 6.767112 7.323512 3.892900 6.449012 3.172580 3.868219 5.777369 6.241944 8.059186 7.775471 6.977211 7.634561 6.326545 5.301444 4.386143 5.574686 0.961417 1.560227 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7246,-1.741,.1426;-.7865,-2.9429,-.4998;-1.8785,-1.4234,.878;.4049,-1.6725,1.0069;-.5961,-.6432,-.9069;.2595,-.6599,-1.4942;-.6537,.2863,-.5275;2.4969,1.9783,-.434;-3.3341,-.5373,.2504;2.3564,-1.8524,.3446;-.5414,1.7901,.042;-1.4135,2.2521,-.0527;1.5631,-.4575,-2.2014;2.2255,-.8962,-1.6142;.1449,2.2417,-.4814;1.7658,.4915,-2.1303;-3.9959,.0587,-.1414;-4.3313,-.3972,-.9192;1.9356,2.2246,-1.2054;2.3617,2.9729,-1.6349;3.0667,-1.4361,-.1639;3.2669,-.6143,.3169;3.1298,1.184,1.0205;3.8316,1.532,1.5795;2.319,1.0734,1.598;.8441,.8228,2.2735;.2195,1.2771,1.6771;.6206,-.1153,2.1727;-3.049,2.6006,-.2186;-3.4895,1.7194,-.2182;-3.5359,3.1504,.4019; 0.5435872 0.3844253 0.3002141 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= 407 407 407 407 407 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 9.22564898e-01 2.67146783e+00 2.65619148e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000176005 0.000171671 0.002429529 0.003414124 -0.005147158 0.003480678 0.006140282 0.006066242 -0.004201467 -0.010251842 0.000626610 -0.000934408 0.000309386 0.002156895 0.001688188 0.002269317 -0.000509309 -0.003142340 0.000241368 -0.003365812 -0.000093194 -0.002769585 -0.000625602 -0.001475824 -0.003424192 -0.003841923 -0.003221497 0.002793980 -0.002502269 -0.003614470 -0.000847835 0.000190383 -0.001301842 -0.001752699 0.000464348 -0.000017739 0.000128610 -0.000742092 0.002008623 -0.001093355 -0.000302456 0.000673847 -0.001352284 0.001522295 0.001496877 -0.001233652 0.002911892 0.000302731 0.000938464 0.003551132 0.000059475 0.001125846 -0.002273895 0.003024700 0.005041300 -0.002638699 0.000648803 -0.001609503 0.002634779 0.001649993 -0.000763622 0.000000597 0.003343637 -0.001080334 0.002208674 -0.002268239 0.000513607 -0.001449267 0.003367213 -0.002950351 0.000578258 -0.001326655 -0.000139735 0.000296983 -0.001782752 -0.001486233 0.000920907 -0.000057788 0.002509774 0.001420642 0.000816010 0.002292155 -0.004311959 -0.000417366 -0.001067758 0.000373682 0.001171369 0.001936303 -0.001075312 -0.000491141 0.001992460 0.002689762 -0.001814951 0.010251842 0.002486649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99256121356 -1012.99256352596 -0.000002312398 -1012.99256353275 -0.000000006789 -1012.99256354928 -0.000000016532 -1012.99256355013 -0.000000000851 -1012.99256355016 -0.000000000028 -1012.99256355 6 1.009870765136e+03 -4.574412240646e+03 1.465160105464e+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) PT24710.300S Fri Sep 30 00:01:01 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.873120 -0.297228 -0.420454 -0.375651 -0.935181 0.585183 0.502924 0.370663 0.275626 0.268519 -0.878581 0.500927 -0.689425 0.387285 0.367276 0.325465 -0.528219 0.255906 -0.700286 0.317302 -0.563657 0.342793 -0.766019 0.305636 0.419836 -0.565357 0.336761 0.278821 -0.681076 0.411356 0.275735 -0.00000 -24.65802 -24.65682 -24.64049 -19.17767 -19.16924 -19.16094 -19.15559 -19.14621 -19.14343 -19.13958 -19.13936 -19.13042 -6.87392 -1.21124 -1.17020 -1.16368 -1.07946 -1.06149 -1.04782 -1.04710 -1.03801 -1.03148 -1.02674 -1.02278 -1.01509 -0.60192 -0.59347 -0.59047 -0.57779 -0.56923 -0.56349 -0.55689 -0.55257 -0.54924 -0.54297 -0.53135 -0.51219 -0.50203 -0.46995 -0.45027 -0.44551 -0.44162 -0.43281 -0.42623 -0.42237 -0.41319 -0.40829 -0.40323 -0.39627 -0.38935 -0.38595 -0.37741 -0.37312 -0.36653 -0.35807 -0.35600 -0.34335 -0.34128 -0.33972 -0.33695 -0.32186 -0.02445 -0.00139 0.01482 0.02692 0.03188 0.04333 0.05631 0.06472 0.08123 0.08658 0.09100 0.10832 0.10883 0.11311 0.11879 0.12543 0.13098 0.13806 0.14588 0.14791 0.15510 0.15977 0.16508 0.17162 0.17782 0.17972 0.18269 0.19134 0.19891 0.20357 0.20519 0.20708 0.21721 0.22185 0.22371 0.22812 0.23053 0.23562 0.24069 0.24608 0.25158 0.25557 0.26274 0.26308 0.26777 0.27272 0.27462 0.27889 0.28772 0.29254 0.29457 0.30398 0.30573 0.31316 0.31867 0.33443 0.34292 0.34830 0.35547 0.35928 0.37085 0.38872 0.39547 0.40865 0.41989 0.42541 0.43455 0.45811 0.46395 0.47290 0.47846 0.48920 0.50203 0.50981 0.51175 0.51747 0.52315 0.53028 0.53810 0.55043 0.55284 0.56452 0.56754 0.58099 0.59137 0.60576 0.61466 0.61533 0.62965 0.64624 0.65271 0.65853 0.66639 0.69452 0.72867 0.78828 0.90463 0.91173 0.92311 0.92715 0.93956 0.94274 0.94881 0.97040 0.97931 0.98631 0.99661 1.00561 1.01285 1.01620 1.01864 1.02436 1.03375 1.04826 1.05781 1.06585 1.06663 1.07863 1.08601 1.09215 1.10264 1.12275 1.13287 1.18124 1.18672 1.22792 1.23922 1.25397 1.26047 1.26950 1.27969 1.29038 1.30575 1.31366 1.31802 1.32293 1.32573 1.33653 1.35444 1.35963 1.36640 1.38123 1.38721 1.40130 1.40268 1.41039 1.41893 1.42403 1.42996 1.43468 1.44907 1.46130 1.46465 1.47826 1.48022 1.50515 1.51256 1.52402 1.53701 1.54347 1.55531 1.56113 1.57864 1.59685 1.60398 1.61503 1.62316 1.64017 1.66347 1.67799 1.70030 1.72128 1.72635 1.73490 1.74516 1.75536 1.77088 1.78105 1.81285 1.84976 1.90295 1.95443 1.99220 2.00553 2.00832 2.01220 2.03631 2.04630 2.10527 2.11852 2.14541 2.16147 2.17602 2.23203 2.23891 2.24682 2.27732 2.29794 2.30085 2.33653 2.34088 2.36519 2.37997 2.40487 2.43366 2.44327 2.47761 2.49074 2.49599 2.51042 2.62145 2.62969 2.63890 2.66892 2.67851 2.69559 2.73121 2.74291 2.76585 2.78064 2.79973 2.80432 2.87705 2.93562 3.03690 3.05993 3.08606 3.08856 3.09863 3.10431 3.11398 3.11441 3.11949 3.12794 3.13654 3.14716 3.16216 3.16597 3.18614 3.19896 3.23088 3.26983 3.28487 3.28919 3.29880 3.30139 3.32116 3.32437 3.34015 3.34436 3.43813 3.61999 3.63586 3.66204 3.67869 3.70172 3.71297 3.72980 3.73979 3.76290 3.77694 3.80028 3.80647 3.81870 3.83280 3.83993 3.87147 3.87478 3.87963 3.88533 3.89311 3.90310 3.90354 3.91533 3.94160 3.95468 3.96072 3.98433 4.07962 4.24612 4.26861 4.39468 4.63392 4.65660 4.95579 4.96803 4.98054 4.99829 5.00399 5.00871 5.02631 5.05902 5.12831 5.34595 5.36820 5.37051 5.38664 5.40014 5.41592 5.43879 5.46325 5.54036 5.60941 5.62999 5.63381 5.64481 5.64867 5.65738 5.67633 5.68756 5.72940 6.33098 6.33619 6.38619 6.41081 6.41741 6.44224 6.49892 6.62697 6.67803 14.55131 49.85819 49.88431 49.88810 49.89208 49.91488 49.91972 49.92695 49.93397 49.96404 66.83464 66.84288 66.85166 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.855293 -0.279347 -0.377835 -0.409009 -0.841124 0.552091 0.467471 0.369802 0.304827 0.267610 -0.876484 0.509904 -0.673949 0.370208 0.362216 0.328869 -0.597401 0.270404 -0.702819 0.322298 -0.568329 0.338006 -0.764648 0.315251 0.403071 -0.556112 0.327322 0.274902 -0.676503 0.405742 0.278273 -0.00000 5.46802158e-01 2.76908585e+00 1.31928830e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3898 7.0383 0.0335 7.1743 -67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586 10.6096 -2.2089 -8.4007 9.4641 5.8243 -2.4586 -6.3790 68.7038 2.0949 11.8557 58.6725 8.6392 3.6087 8.3269 4.5520 -25.4140 -2114.0567 -1342.9627 -768.0809 178.7105 165.7571 18.8653 -25.6736 26.0156 -48.8869 -502.0148 -435.8939 -328.9830 58.9449 -65.2595 45.0246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9925636 9.151E-9 2.679E-5 10.3123096,-2.9303957,-7.3819139,-5.2025573,1.5158884,3.080329 C01 [X(B1F3H18O9)] -0.8616258 2.6876897 0.0304625 -0.000040792 -0.000031965 0.000109144 0.000007106 0.000009583 0.000002318 0.000032789 0.000023018 -0.000059904 -0.000006390 0.000014130 -0.000009469 -0.000019409 0.000033180 -0.000036541 0.000005319 -0.000012243 -0.000010123 0.000007987 -0.000053981 0.000010978 -0.000007433 -0.000006137 -0.000018849 0.000026396 -0.000024233 0.000001161 -0.000008629 -0.000000705 -0.000004171 -0.000056778 -0.000034215 -0.000050835 0.000007245 0.000030460 0.000022841 -0.000046848 -0.000031036 -0.000039537 0.000028713 0.000033394 0.000031519 0.000020918 0.000033118 0.000026558 0.000016286 0.000011845 0.000007178 -0.000027822 0.000017872 -0.000013421 0.000008019 0.000001192 0.000008203 0.000020261 -0.000011516 0.000017945 -0.000004343 -0.000003345 0.000001184 0.000006473 0.000002845 -0.000049353 0.000004633 -0.000021129 0.000073066 0.000003031 -0.000020351 -0.000059798 0.000001118 0.000010232 0.000004813 -0.000015878 0.000029184 0.000019579 -0.000012692 0.000009019 0.000029093 0.000033952 -0.000020415 0.000003655 -0.000003202 0.000002242 -0.000018961 -0.000000631 -0.000002929 0.000004051 0.000007331 0.000011428 -0.000000927 0.000013271 0.000001458 -0.000001397 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8518,-1.6263,-.1845;1.1587,-2.7892,.4592;1.8238,-1.2081,-1.1084;-.4047,-1.7169,-.8483;.7701,-.5122,.8524;.0307,-.6034,1.5749;.6554,.4034,.4526;-2.6436,1.7259,.8591;3.249,-.1416,-.7492;-2.1861,-2.0907,.1348;.2758,1.8632,-.1161;1.0915,2.4235,-.177;-1.1535,-.523,2.4871;-1.8475,-1.0547,2.0269;-.3631,2.2536,.5069;-1.4746,.3939,2.4345;3.8919,.539,-.4843;4.4016,.1525,.2341;-1.9958,2.0618,1.5211;-2.43,2.7727,2.0028;-2.8468,-1.7385,.7478;-3.2181,-.9626,.2932;-3.4099,.8127,-.4547;-4.2299,1.0589,-.8941;-2.6979,.7728,-1.1579;-1.3351,.6651,-2.0666;-.6784,1.2083,-1.5914;-.9899,-.2376,-1.9884;2.6799,2.9594,-.2937;3.2143,2.1339,-.3527;2.9904,3.5374,-.9965; Gaussian 16 GINC-CIBELES2-222 LAMSABHI Optimization 9Agua-BF3 CONF61 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8518,-1.6263,-.1845;1.1587,-2.7892,.4592;1.8238,-1.2081,-1.1084;-.4047,-1.7169,-.8483;.7701,-.5122,.8524;.0307,-.6034,1.5749;.6554,.4034,.4526;-2.6436,1.7259,.8591;3.249,-.1416,-.7492;-2.1861,-2.0907,.1348;.2758,1.8632,-.1161;1.0915,2.4235,-.177;-1.1535,-.523,2.4871;-1.8475,-1.0547,2.0269;-.3631,2.2536,.5069;-1.4746,.3939,2.4345;3.8919,.539,-.4843;4.4016,.1525,.2341;-1.9958,2.0618,1.5211;-2.43,2.7727,2.0028;-2.8468,-1.7385,.7478;-3.2181,-.9626,.2932;-3.4099,.8127,-.4547;-4.2299,1.0589,-.8941;-2.6979,.7728,-1.1579;-1.3351,.6651,-2.0666;-.6784,1.2083,-1.5914;-.9899,-.2376,-1.9884;2.6799,2.9594,-.2937;3.2143,2.1339,-.3527;2.9904,3.5374,-.9965; Optimization 9Agua-BF3 CONF61 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF61/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 17 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 18 30 20 22 23 24 25 26 27 28 30 31 1.3642 1.4047 1.4239 1.5242 1.0378 1.0057 1.4969 1.6119 0.9853 1.774 0.973 0.9677 0.9914 0.9741 1.875 1.6805 0.988 0.9729 1.7613 1.9316 0.9619 1.7379 0.9623 0.973 1.9359 0.9623 1.0016 1.6415 0.9758 0.9696 0.9852 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 6 6 14 13 11 9 9 18 8 8 15 10 10 14 21 8 8 8 22 22 24 25 25 27 11 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 14 15 17 17 17 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 6 7 7 12 15 27 15 27 27 14 16 16 21 19 18 30 30 15 20 20 14 22 22 23 22 24 25 24 25 25 27 28 28 26 30 31 31 114.1098 111.3614 108.311 108.8372 105.481 108.4437 116.5861 113.6469 105.9972 109.8603 106.9635 94.6551 110.6327 124.5911 108.0266 104.0639 106.188 104.4807 161.0343 148.2616 105.8078 113.8864 121.2471 103.6976 106.9502 124.8143 102.3577 104.7558 104.2549 161.745 98.2298 125.0669 103.4955 119.697 99.4528 107.1833 104.6323 108.1787 103.8466 156.9368 104.4579 123.2146 106.5449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 11 23 17 5 5 19 11 23 17 6 7 8 12 25 30 6 7 8 12 25 30 13 11 23 29 26 29 13 11 23 29 26 29 10 9 1 3 2 5 10 9 1 3 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.3215 163.2317 164.6487 171.0158 171.085 190.7384 178.7404 181.5815 183.9247 186.9625 184.5537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 27 27 9 9 18 18 15 15 15 20 20 20 7 12 27 7 12 15 6 16 13 13 11 11 10 14 21 21 21 8 8 22 22 24 24 25 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 13 13 14 14 15 15 21 21 22 22 22 23 23 23 23 23 23 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 15 15 15 27 27 27 14 14 21 21 19 19 22 22 23 23 23 26 26 26 26 26 26 27 27 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 30 31 30 31 30 31 12 31 12 31 22 24 25 22 24 25 19 19 19 26 26 26 21 21 10 22 8 20 23 23 8 24 25 27 28 27 28 27 28 11 11 -63.1245 173.1263 174.3191 50.5699 57.8608 -65.8884 -101.4438 138.5037 28.6958 131.6084 11.556 -98.252 -23.0248 -131.4544 101.0531 -7.3765 23.207 141.107 139.1579 -102.9422 -79.7498 38.1502 18.8134 -111.0383 -107.0298 123.1185 101.7039 -121.0176 1.2635 -123.589 13.6895 135.9706 -49.8765 -169.5053 50.9887 50.4792 168.5263 -59.0532 -39.1769 72.0174 52.9831 -55.9635 -48.812 -171.1547 -73.6533 33.5197 -40.3299 -178.9872 64.9257 -4.6509 103.7378 -103.9091 4.4796 129.701 -121.9103 44.9085 -68.4475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00067 0.00078 0.00081 0.00144 0.00160 0.00215 0.00240 0.00305 0.00402 0.00442 0.00541 0.00593 0.00632 0.00679 0.00781 0.00907 0.00923 0.01019 0.01073 0.01138 0.01204 0.01280 0.01435 0.01524 0.01652 0.01730 0.01739 0.01816 0.01887 0.01966 0.01997 0.02093 0.02250 0.02357 0.02432 0.02657 0.02711 0.02834 0.03022 0.03047 0.03229 0.03621 0.03998 0.04647 0.04957 0.05015 0.05264 0.05388 0.05832 0.06530 0.07628 0.07975 0.08926 0.09350 0.10047 0.10640 0.11223 0.11822 0.13577 0.14332 0.20298 0.21245 0.27808 0.31337 0.32368 0.34045 0.38158 0.39502 0.41207 0.42071 0.43501 0.44430 0.44924 0.46435 0.47558 0.48488 0.48740 0.48959 0.50091 0.50875 0.51861 0.53907 0.53987 0.54111 0.54218 1.17334 Angle between quadratic step and forces= 81.46 degrees. 1 2 3 0.00144531 0.00000417 0.00000000 0.00000672 0.00000094 0.00000094 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.57796 2.65457 2.69080 2.88032 1.96120 1.90043 2.82871 3.04609 1.86196 3.35237 1.83871 1.82862 1.87356 1.84084 3.54324 3.17561 1.86708 1.83857 3.32837 3.65013 1.81781 3.28414 1.81841 1.83865 3.65837 1.81852 1.89267 3.10193 1.84406 1.83232 1.86169 1.81682 1.99159 1.94362 1.89038 1.89957 1.84099 1.89270 2.03481 1.98351 1.85000 1.91742 1.86687 1.65204 1.93091 2.17452 1.88542 1.81626 1.85333 1.82353 2.81058 2.58765 1.84669 1.98769 2.11616 1.80986 1.86663 2.17842 1.78648 1.82833 1.81959 2.82298 1.71443 2.18283 1.80634 2.08911 1.73578 1.87070 1.82618 1.88807 1.81247 2.73906 1.82313 2.15050 1.85956 3.11141 3.26938 2.84893 2.87366 2.98479 2.98600 3.32901 3.11961 3.16919 3.21009 3.26311 3.22107 -1.10173 3.02162 3.04244 0.88261 1.00986 -1.14997 -1.77053 2.41735 0.50084 2.29700 0.20169 -1.71482 -0.40186 -2.29431 1.76371 -0.12874 0.40504 2.46278 2.42876 -1.79668 -1.39190 0.66585 0.32836 -1.93798 -1.86802 2.14882 1.77507 -2.11216 0.02205 -2.15703 0.23893 2.37314 -0.87051 -2.95842 0.88992 0.88103 2.94134 -1.03067 -0.68377 1.25694 0.92473 -0.97675 -0.85193 -2.98721 -1.28549 0.58503 -0.70389 -3.12392 1.13317 -0.08117 1.81057 -1.81356 0.07818 2.26371 -2.12774 0.78380 -1.19463 -0.00000 0.00007 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00035 0.00003 -0.00023 0.00017 -0.00035 -0.00073 0.00164 0.00009 -0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00210 0.00062 -0.00015 0.00005 0.00047 0.00155 0.00001 0.00006 0.00001 -0.00015 0.00236 -0.00001 -0.00011 0.00001 0.00006 -0.00007 -0.00003 0.00001 -0.00003 0.00023 0.00003 -0.00023 0.00003 -0.00004 -0.00018 0.00024 0.00029 -0.00001 -0.00009 -0.00159 -0.00041 0.00033 0.00153 0.00027 -0.00040 0.00010 -0.00034 -0.00148 0.00012 0.00151 -0.00033 -0.00034 -0.00015 0.00015 0.00006 0.00009 -0.00029 -0.00083 -0.00159 -0.00044 -0.00075 0.00181 0.00096 0.00008 0.00074 0.00079 0.00023 0.00133 -0.00001 0.00057 -0.00007 0.00000 0.00032 0.00103 -0.00017 -0.00023 0.00031 -0.00023 0.00032 -0.00029 -0.00021 -0.00034 -0.00036 -0.00050 -0.00097 -0.00050 -0.00097 -0.00023 -0.00070 0.00020 0.00085 -0.00028 0.00006 0.00071 -0.00042 -0.00056 -0.00065 -0.00001 -0.00010 0.00102 0.00126 0.00072 0.00095 0.00310 0.00333 -0.00201 -0.00282 -0.00369 -0.00450 0.00203 0.00235 0.00135 0.00199 0.00231 0.00131 -0.00069 -0.00039 -0.00193 0.00609 0.00492 0.00648 0.00040 0.00010 -0.00207 -0.00210 0.00038 0.00083 0.00950 0.00949 -0.00907 -0.00837 -0.00999 0.00031 0.00111 0.00190 0.00271 -0.00071 0.00009 -0.00564 -0.00688 -0.00008 0.00035 0.00003 -0.00023 0.00017 -0.00035 -0.00073 0.00164 0.00009 -0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00210 0.00062 -0.00015 0.00005 0.00047 0.00155 0.00001 0.00006 0.00001 -0.00015 0.00236 -0.00001 -0.00011 0.00001 0.00006 -0.00007 -0.00003 0.00001 -0.00003 0.00023 0.00003 -0.00023 0.00003 -0.00004 -0.00018 0.00024 0.00029 -0.00001 -0.00009 -0.00159 -0.00041 0.00033 0.00152 0.00027 -0.00040 0.00010 -0.00035 -0.00148 0.00012 0.00151 -0.00033 -0.00034 -0.00015 0.00015 0.00006 0.00009 -0.00029 -0.00083 -0.00159 -0.00044 -0.00075 0.00181 0.00096 0.00008 0.00073 0.00079 0.00023 0.00132 -0.00001 0.00057 -0.00007 0.00000 0.00032 0.00103 -0.00017 -0.00023 0.00031 -0.00023 0.00032 -0.00029 -0.00021 -0.00034 -0.00036 -0.00050 -0.00097 -0.00050 -0.00097 -0.00023 -0.00070 0.00020 0.00084 -0.00028 0.00006 0.00071 -0.00042 -0.00056 -0.00065 -0.00001 -0.00010 0.00102 0.00125 0.00072 0.00095 0.00310 0.00333 -0.00201 -0.00282 -0.00369 -0.00450 0.00203 0.00235 0.00135 0.00199 0.00231 0.00131 -0.00069 -0.00039 -0.00193 0.00609 0.00492 0.00648 0.00040 0.00010 -0.00207 -0.00210 0.00038 0.00083 0.00950 0.00949 -0.00907 -0.00837 -0.01000 0.00030 0.00111 0.00191 0.00271 -0.00071 0.00009 -0.00564 -0.00688 2.57788 2.65493 2.69083 2.88009 1.96137 1.90008 2.82799 3.04774 1.86205 3.35232 1.83871 1.82864 1.87359 1.84082 3.54114 3.17623 1.86693 1.83862 3.32884 3.65168 1.81782 3.28420 1.81842 1.83850 3.66074 1.81850 1.89256 3.10194 1.84412 1.83225 1.86166 1.81683 1.99157 1.94385 1.89042 1.89933 1.84102 1.89266 2.03463 1.98375 1.85029 1.91741 1.86677 1.65045 1.93049 2.17485 1.88695 1.81653 1.85293 1.82363 2.81023 2.58617 1.84682 1.98920 2.11583 1.80952 1.86648 2.17857 1.78653 1.82843 1.81930 2.82215 1.71284 2.18239 1.80559 2.09092 1.73674 1.87078 1.82691 1.88886 1.81270 2.74039 1.82313 2.15107 1.85949 3.11141 3.26970 2.84996 2.87349 2.98456 2.98631 3.32878 3.11993 3.16891 3.20988 3.26277 3.22071 -1.10223 3.02066 3.04194 0.88164 1.00963 -1.15067 -1.77033 2.41819 0.50055 2.29706 0.20240 -1.71524 -0.40241 -2.29496 1.76370 -0.12884 0.40606 2.46404 2.42949 -1.79573 -1.38880 0.66918 0.32634 -1.94080 -1.87172 2.14432 1.77710 -2.10981 0.02341 -2.15504 0.24124 2.37445 -0.87120 -2.95881 0.88799 0.88712 2.94625 -1.02419 -0.68337 1.25704 0.92266 -0.97884 -0.85155 -2.98639 -1.27599 0.59452 -0.71296 -3.13228 1.12317 -0.08087 1.81167 -1.81165 0.08089 2.26300 -2.12764 0.77816 -1.20152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.007193 0.001445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.822311e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.4227366209 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) -0.0339301250 0.000000 1.364198 0.000000 1.404740 2.323776 0.000000 1.423912 2.302969 2.300540 0.000000 1.524198 2.343236 2.332269 2.392482 0.000000 2.194573 2.700952 3.283482 2.702148 1.037824 0.000000 2.136394 3.232114 2.529579 2.704017 1.005664 1.632087 0.000000 4.954181 5.916395 5.695333 4.447542 4.081958 3.618014 3.577376 0.000000 2.875707 3.583240 1.815946 3.980007 2.974430 3.996507 2.909963 6.387225 0.000000 3.089663 3.432264 4.289900 2.068706 3.427178 3.033153 3.794116 3.911520 5.841214 0.000000 3.537315 4.770256 3.579565 3.716946 2.612389 3.000629 1.611924 3.081069 3.641355 4.664377 0.000000 4.056854 5.251840 3.819940 4.453257 3.127463 3.654677 2.160354 3.938410 3.400260 5.587203 0.991447 0.000000 3.517899 3.820217 4.718152 3.620911 2.524342 1.496890 2.875681 3.150972 5.477243 3.009519 3.809654 4.562791 0.000000 3.536006 3.808351 4.830355 3.284409 2.919882 1.983844 3.296867 3.119188 5.874918 2.183587 4.197043 5.058934 0.988017 0.000000 4.124032 5.267689 4.401727 4.195602 3.008828 3.075427 2.112697 2.367091 4.512441 4.725906 0.974128 1.616336 3.500754 3.931753 0.000000 4.043790 4.579100 5.098804 4.046825 2.891805 1.999829 2.909472 2.371229 5.721420 3.459430 3.424687 4.186181 0.972932 1.550326 2.899906 0.000000 3.744436 4.408871 2.778315 4.866429 3.554935 4.522684 3.372124 6.776923 0.973002 6.651329 3.868485 3.389422 5.950872 6.464311 4.693391 6.110657 0.000000 3.992611 4.384244 3.209222 5.269436 3.743280 4.634039 3.760984 7.245801 1.543373 6.959846 4.480106 4.035273 6.032508 6.612366 5.214590 6.279340 0.961941 0.000000 4.961851 5.883129 5.674140 4.735443 3.837019 3.348580 3.304674 0.985309 6.125103 4.381923 2.807188 3.541997 2.885142 3.160784 1.931566 1.971780 6.403589 6.799180 0.000000 5.908110 6.796825 6.604644 5.690988 4.728061 4.199563 4.187668 1.565125 6.951090 5.215500 3.555117 4.156282 3.567344 3.871557 2.603689 2.599613 7.151383 7.527626 0.962263 0.000000 3.815896 4.150996 5.053810 2.917537 3.820550 3.201933 4.115855 3.472145 6.476823 0.967666 4.844487 5.804080 2.714735 1.761297 4.707820 3.045428 7.219082 7.508611 3.970485 4.701050 0.000000 4.151167 4.745517 5.238773 3.128427 4.052286 3.510890 4.110352 2.806795 6.601739 1.537094 4.512144 5.500773 3.044528 2.211965 4.305827 3.076483 7.308280 7.701079 3.485516 4.182860 0.972972 0.000000 4.917694 5.889081 5.648223 3.947808 4.575628 4.238235 4.185370 1.773999 6.733367 3.205450 3.847413 4.788954 3.940808 3.476609 3.504816 3.502589 7.307019 7.869599 2.732002 3.292588 2.876126 1.935928 0.000000 5.791129 6.758422 6.467778 4.726450 5.524363 5.197313 5.109721 2.456573 7.576011 3.893010 4.642582 5.540160 4.837291 4.321499 4.282774 4.371862 8.148763 8.752024 3.439525 3.816912 3.526264 2.553381 0.962317 0.000000 4.393517 5.493270 4.936743 3.398968 4.209423 4.099681 3.738215 2.231475 6.030585 3.183148 3.334179 4.248027 4.165376 3.769088 3.227275 3.813802 6.628230 7.261210 3.054762 3.749864 3.156085 2.321169 1.001560 1.580714 0.000000 3.684473 4.952913 3.795465 2.832625 3.786659 4.090921 3.221323 3.375971 4.837398 3.628296 2.799072 3.542706 4.709677 4.469620 3.176680 4.511429 5.462742 6.202143 3.906309 4.711819 3.997971 3.429791 2.631517 3.147978 1.641469 0.000000 3.515054 4.853881 3.511816 3.030470 3.321200 3.716297 2.569924 3.183556 4.237400 4.016981 1.875003 2.570862 4.456166 4.424991 2.365378 4.183911 4.749844 5.500321 3.485965 4.293503 4.342578 3.835952 2.984967 3.622455 2.110914 0.975836 0.000000 2.928171 4.137382 3.103696 1.957153 3.353084 3.724610 3.012657 3.833799 4.417352 3.061440 3.085522 3.833326 4.487547 4.186386 3.581269 4.493923 5.166965 5.844695 4.314591 5.202455 3.631475 3.270428 3.051517 3.657320 2.151205 0.969621 1.531441 0.000000 4.937890 5.994033 4.331841 5.629379 4.124676 4.817053 3.344952 5.584838 3.185544 7.025991 2.648202 1.680462 5.878346 6.480445 3.224789 5.593318 2.713641 3.334928 5.095238 5.605380 7.328003 7.107213 6.459103 7.191516 5.869260 4.952518 4.003522 5.153664 0.000000 4.443994 5.396529 3.697812 5.307674 3.798451 4.619968 3.192352 5.995857 2.310072 6.873777 2.960422 2.149691 5.848160 6.438322 3.681224 5.725565 1.737893 2.383269 5.537290 6.149389 7.276245 7.168049 6.755476 7.540918 6.120032 5.078633 4.188572 5.096587 0.985165 0.000000 5.647691 6.745406 4.888031 6.257439 4.974638 5.702480 4.168175 6.202180 3.696326 7.729837 3.308641 2.349102 6.767112 7.323512 3.892900 6.449012 3.172580 3.868219 5.777369 6.241944 8.059186 7.775471 6.977211 7.634561 6.326545 5.301444 4.386143 5.574686 0.961417 1.560227 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7246,-1.741,.1426;-.7865,-2.9429,-.4998;-1.8785,-1.4234,.878;.4049,-1.6725,1.0069;-.5961,-.6432,-.9069;.2595,-.6599,-1.4942;-.6537,.2863,-.5275;2.4969,1.9783,-.434;-3.3341,-.5373,.2504;2.3564,-1.8524,.3446;-.5414,1.7901,.042;-1.4135,2.2521,-.0527;1.5631,-.4575,-2.2014;2.2255,-.8962,-1.6142;.1449,2.2417,-.4814;1.7658,.4915,-2.1303;-3.9959,.0587,-.1414;-4.3313,-.3972,-.9192;1.9356,2.2246,-1.2054;2.3617,2.9729,-1.6349;3.0667,-1.4361,-.1639;3.2669,-.6143,.3169;3.1298,1.184,1.0205;3.8316,1.532,1.5795;2.319,1.0734,1.598;.8441,.8228,2.2735;.2195,1.2771,1.6771;.6206,-.1153,2.1727;-3.049,2.6006,-.2186;-3.4895,1.7194,-.2182;-3.5359,3.1504,.4019; 0.5435872 0.3844253 0.3002141 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99256355018 -1012.99256355 1 1.009870765075e+03 -4.574412233283e+03 1.465160098163e+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= 850000000 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 80.95% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.44D+01 1.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.94D+00 2.19D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.77D-02 1.94D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.41D-04 1.03D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.24D-07 4.18D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D-10 1.58D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-13 2.96D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.379 0.198 94.212 -0.235 0.259 84.854 112.279 0.827 111.868 -0.166 0.524 105.110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9862.200S Fri Sep 30 00:21:36 2022 -24.65802 -24.65682 -24.64049 -19.17767 -19.16924 -19.16094 -19.15559 -19.14621 -19.14343 -19.13958 -19.13936 -19.13042 -6.87392 -1.21124 -1.17020 -1.16368 -1.07946 -1.06149 -1.04782 -1.04710 -1.03801 -1.03148 -1.02674 -1.02278 -1.01509 -0.60192 -0.59347 -0.59047 -0.57779 -0.56923 -0.56349 -0.55689 -0.55257 -0.54924 -0.54297 -0.53135 -0.51219 -0.50203 -0.46995 -0.45027 -0.44551 -0.44162 -0.43281 -0.42623 -0.42237 -0.41319 -0.40829 -0.40323 -0.39627 -0.38935 -0.38595 -0.37741 -0.37312 -0.36653 -0.35807 -0.35600 -0.34335 -0.34128 -0.33972 -0.33695 -0.32186 -0.02445 -0.00139 0.01482 0.02692 0.03188 0.04333 0.05631 0.06472 0.08123 0.08658 0.09100 0.10832 0.10883 0.11311 0.11879 0.12543 0.13098 0.13806 0.14588 0.14791 0.15510 0.15977 0.16508 0.17162 0.17782 0.17972 0.18269 0.19134 0.19891 0.20357 0.20519 0.20708 0.21721 0.22185 0.22371 0.22812 0.23053 0.23562 0.24069 0.24608 0.25158 0.25557 0.26274 0.26308 0.26777 0.27272 0.27462 0.27889 0.28772 0.29254 0.29457 0.30398 0.30573 0.31316 0.31867 0.33443 0.34292 0.34830 0.35547 0.35928 0.37085 0.38872 0.39547 0.40865 0.41989 0.42541 0.43455 0.45811 0.46395 0.47290 0.47846 0.48920 0.50203 0.50981 0.51175 0.51747 0.52315 0.53028 0.53810 0.55043 0.55284 0.56452 0.56754 0.58099 0.59137 0.60576 0.61466 0.61533 0.62965 0.64624 0.65271 0.65853 0.66639 0.69452 0.72867 0.78828 0.90463 0.91173 0.92311 0.92715 0.93956 0.94274 0.94881 0.97040 0.97931 0.98631 0.99661 1.00561 1.01285 1.01620 1.01864 1.02436 1.03375 1.04826 1.05781 1.06585 1.06663 1.07863 1.08601 1.09215 1.10264 1.12275 1.13287 1.18124 1.18672 1.22792 1.23922 1.25397 1.26047 1.26950 1.27969 1.29038 1.30575 1.31366 1.31802 1.32293 1.32573 1.33653 1.35444 1.35963 1.36640 1.38123 1.38721 1.40130 1.40268 1.41039 1.41893 1.42403 1.42996 1.43468 1.44907 1.46130 1.46465 1.47826 1.48022 1.50515 1.51256 1.52402 1.53701 1.54347 1.55531 1.56113 1.57864 1.59685 1.60398 1.61503 1.62316 1.64017 1.66347 1.67799 1.70030 1.72128 1.72635 1.73490 1.74516 1.75536 1.77088 1.78105 1.81285 1.84976 1.90295 1.95443 1.99220 2.00553 2.00832 2.01220 2.03631 2.04630 2.10527 2.11852 2.14541 2.16147 2.17602 2.23203 2.23891 2.24682 2.27732 2.29794 2.30085 2.33653 2.34088 2.36519 2.37997 2.40487 2.43366 2.44327 2.47761 2.49074 2.49599 2.51042 2.62145 2.62969 2.63890 2.66892 2.67851 2.69559 2.73121 2.74291 2.76585 2.78064 2.79973 2.80432 2.87705 2.93562 3.03690 3.05993 3.08606 3.08856 3.09863 3.10431 3.11398 3.11441 3.11949 3.12794 3.13654 3.14716 3.16216 3.16597 3.18614 3.19896 3.23088 3.26983 3.28487 3.28919 3.29880 3.30139 3.32116 3.32437 3.34015 3.34436 3.43813 3.61999 3.63586 3.66204 3.67869 3.70172 3.71297 3.72980 3.73979 3.76290 3.77694 3.80028 3.80647 3.81870 3.83280 3.83993 3.87147 3.87478 3.87963 3.88533 3.89311 3.90310 3.90354 3.91533 3.94160 3.95468 3.96072 3.98433 4.07962 4.24612 4.26861 4.39468 4.63392 4.65660 4.95579 4.96803 4.98054 4.99829 5.00399 5.00871 5.02631 5.05902 5.12831 5.34595 5.36820 5.37051 5.38664 5.40014 5.41592 5.43879 5.46325 5.54036 5.60941 5.62999 5.63381 5.64481 5.64867 5.65738 5.67633 5.68756 5.72940 6.33098 6.33619 6.38619 6.41081 6.41741 6.44224 6.49892 6.62697 6.67803 14.55131 49.85819 49.88431 49.88810 49.89208 49.91488 49.91972 49.92695 49.93397 49.96404 66.83464 66.84288 66.85166 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.855292 -0.279347 -0.377835 -0.409009 -0.841124 0.552091 0.467471 0.369801 0.304827 0.267610 -0.876485 0.509904 -0.673949 0.370208 0.362216 0.328869 -0.597401 0.270404 -0.702819 0.322298 -0.568328 0.338006 -0.764648 0.315251 0.403072 -0.556112 0.327322 0.274902 -0.676503 0.405742 0.278273 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.855292 -0.279347 -0.377835 -0.409009 0.178438 -0.004364 0.025127 -0.022170 -0.010719 0.037288 -0.046325 0.046112 0.007512 0.00000 5.46802200e-01 2.76908671e+00 1.31919443e-02 1.00379036e+02 1.98093648e-01 9.42118503e+01 -2.34503028e-01 2.59100870e-01 8.48537858e+01 -0.0009 -0.0008 -0.0002 1.0354 3.0802 3.8273 28.6636 33.0400 44.1310 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 28.6591 33.0383 44.1298 55.1927 60.1963 74.9144 77.1140 91.1747 95.7738 109.5090 115.7995 145.0691 157.8873 171.9067 176.5503 184.4333 202.5706 214.6276 234.0210 241.3505 246.8365 265.9258 287.3561 293.8161 308.5896 320.0004 341.1029 345.4298 359.0748 374.2315 397.2786 408.2765 440.2171 469.3469 479.4530 489.6017 499.8501 522.8725 529.2791 555.1510 585.6149 604.2832 628.7469 652.6486 688.9139 727.2774 739.1742 762.1958 807.9529 830.4156 863.8920 886.3261 901.1825 916.1780 1025.2225 1044.4874 1102.5697 1116.0576 1220.8074 1351.1943 1619.0657 1643.4597 1648.9517 1662.6832 1668.7505 1686.1830 1710.4236 1736.0545 1795.4509 2511.3840 3035.6784 3106.4745 3296.9468 3381.8488 3431.2693 3438.1842 3612.5388 3652.1355 3661.5799 3675.9874 3685.6249 3755.0377 3795.2684 3872.6570 3876.6644 3884.8758 3885.5020 5.4844 10.2254 5.3616 6.7028 6.6341 6.7210 7.0886 6.7779 7.3359 7.6655 6.0660 6.6936 5.9333 7.1642 5.2406 6.0658 1.1104 5.8613 5.4593 6.4343 6.5779 5.4854 6.6000 1.2426 4.2743 4.2108 1.2277 1.2286 3.5652 1.1776 5.3387 1.0850 1.0975 1.1251 1.0870 4.7771 3.2657 7.9017 1.2392 1.1340 1.0677 1.0760 1.0779 1.0953 1.0842 1.5152 2.4079 1.1005 1.0999 1.0635 1.0702 1.0884 1.2170 4.1107 4.9334 1.1426 1.0494 1.7873 1.8010 1.2109 1.0722 1.0800 1.0725 1.0713 1.0703 1.0752 1.0679 1.0667 1.0675 1.0950 1.0673 1.0691 1.0665 1.0654 1.0620 1.0629 1.0619 1.0642 1.0563 1.0569 1.0665 1.0694 1.0725 1.0659 1.0675 1.0702 1.0681 0.0027 0.0066 0.0062 0.0120 0.0142 0.0222 0.0248 0.0332 0.0396 0.0542 0.0479 0.0830 0.0871 0.1247 0.0962 0.1216 0.0268 0.1591 0.1762 0.2208 0.2361 0.2285 0.3211 0.0632 0.2398 0.2541 0.0842 0.0864 0.2708 0.0972 0.4965 0.1066 0.1253 0.1460 0.1472 0.6747 0.4807 1.2728 0.2045 0.2059 0.2157 0.2315 0.2511 0.2749 0.3032 0.4722 0.7751 0.3767 0.4230 0.4321 0.4706 0.5038 0.5823 2.0329 3.0551 0.7344 0.7517 1.3116 1.5815 1.3025 1.6559 1.7187 1.7181 1.7449 1.7561 1.8011 1.8407 1.8942 2.0275 4.0691 5.7951 6.0788 6.8305 7.1791 7.3668 7.4030 8.1649 8.3629 8.3440 8.4147 8.5358 8.8842 9.1023 9.4186 9.4523 9.5161 9.5009 2.2596 0.2591 0.7627 0.3282 1.9993 0.4478 1.0280 0.6731 0.3245 0.1664 1.3740 2.0340 0.8063 7.7003 3.8682 6.8171 76.6294 26.2426 23.9256 49.8763 37.3311 27.1548 24.2482 130.5488 24.1655 29.5300 81.0881 6.9477 44.7842 7.5039 17.2078 46.4451 49.2846 6.9073 43.4539 21.3244 20.1703 36.0506 19.3093 109.1113 164.9079 142.6657 82.7178 176.8556 255.4183 122.8893 127.0059 141.9437 8.9325 98.9045 57.3155 189.3731 269.1922 263.2395 352.6195 84.8690 123.3652 189.7064 517.0053 66.9405 73.3966 86.6222 70.0502 85.1188 19.4935 51.5696 47.2531 71.7667 194.6381 1998.5365 1165.8910 1299.3149 1126.7962 274.8258 822.6876 1009.4942 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF61 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7246,-1.741,.1426;-.7865,-2.9429,-.4998;-1.8785,-1.4234,.878;.4049,-1.6725,1.0069;-.5961,-.6432,-.9069;.2595,-.6599,-1.4942;-.6537,.2863,-.5275;2.4969,1.9783,-.434;-3.3341,-.5373,.2504;2.3564,-1.8524,.3446;-.5414,1.7901,.042;-1.4135,2.2521,-.0527;1.5631,-.4575,-2.2014;2.2255,-.8962,-1.6142;.1449,2.2417,-.4814;1.7658,.4915,-2.1303;-3.9959,.0587,-.1414;-4.3313,-.3972,-.9192;1.9356,2.2246,-1.2054;2.3617,2.9729,-1.6349;3.0667,-1.4361,-.1639;3.2669,-.6143,.3169;3.1298,1.184,1.0205;3.8316,1.532,1.5795;2.319,1.0734,1.598;.8441,.8228,2.2735;.2195,1.2771,1.6771;.6206,-.1153,2.1727;-3.049,2.6006,-.2186;-3.4895,1.7194,-.2182;-3.5359,3.1504,.4019; 0.5435872 0.3844253 0.3002141 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99256355022 -1012.99256355 1 1.009870767375e+03 -4.574412238459e+03 1.465160101039e+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. PT91.400S Fri Sep 30 00:21:48 2022 -24.65802 -24.65682 -24.64049 -19.17767 -19.16924 -19.16094 -19.15559 -19.14621 -19.14343 -19.13958 -19.13936 -19.13042 -6.87392 -1.21124 -1.17020 -1.16368 -1.07946 -1.06149 -1.04782 -1.04710 -1.03801 -1.03148 -1.02674 -1.02278 -1.01509 -0.60192 -0.59347 -0.59047 -0.57779 -0.56923 -0.56349 -0.55689 -0.55257 -0.54924 -0.54297 -0.53135 -0.51219 -0.50203 -0.46995 -0.45027 -0.44551 -0.44162 -0.43281 -0.42623 -0.42237 -0.41319 -0.40829 -0.40323 -0.39627 -0.38935 -0.38595 -0.37741 -0.37312 -0.36653 -0.35807 -0.35600 -0.34335 -0.34128 -0.33972 -0.33695 -0.32186 -0.02445 -0.00139 0.01482 0.02692 0.03188 0.04333 0.05631 0.06472 0.08123 0.08658 0.09100 0.10832 0.10883 0.11311 0.11879 0.12543 0.13098 0.13806 0.14588 0.14791 0.15510 0.15977 0.16508 0.17162 0.17782 0.17972 0.18269 0.19134 0.19891 0.20357 0.20519 0.20708 0.21721 0.22185 0.22371 0.22812 0.23053 0.23562 0.24069 0.24608 0.25158 0.25557 0.26274 0.26308 0.26777 0.27272 0.27462 0.27889 0.28772 0.29254 0.29457 0.30398 0.30573 0.31316 0.31867 0.33443 0.34292 0.34830 0.35547 0.35928 0.37085 0.38872 0.39547 0.40865 0.41989 0.42541 0.43455 0.45811 0.46395 0.47290 0.47846 0.48920 0.50203 0.50981 0.51175 0.51747 0.52315 0.53028 0.53810 0.55043 0.55284 0.56452 0.56754 0.58099 0.59137 0.60576 0.61466 0.61533 0.62965 0.64624 0.65271 0.65853 0.66639 0.69452 0.72867 0.78828 0.90463 0.91173 0.92311 0.92715 0.93956 0.94274 0.94881 0.97040 0.97931 0.98631 0.99661 1.00561 1.01285 1.01620 1.01864 1.02436 1.03375 1.04826 1.05781 1.06585 1.06663 1.07863 1.08601 1.09215 1.10264 1.12275 1.13287 1.18124 1.18672 1.22792 1.23922 1.25397 1.26047 1.26950 1.27969 1.29038 1.30575 1.31366 1.31802 1.32293 1.32573 1.33653 1.35444 1.35963 1.36640 1.38123 1.38721 1.40130 1.40268 1.41039 1.41893 1.42403 1.42996 1.43468 1.44907 1.46130 1.46465 1.47826 1.48022 1.50515 1.51256 1.52402 1.53701 1.54347 1.55531 1.56113 1.57864 1.59685 1.60398 1.61503 1.62316 1.64017 1.66347 1.67799 1.70030 1.72128 1.72635 1.73490 1.74516 1.75536 1.77088 1.78105 1.81285 1.84976 1.90295 1.95443 1.99220 2.00553 2.00832 2.01220 2.03631 2.04630 2.10527 2.11852 2.14541 2.16147 2.17602 2.23203 2.23891 2.24682 2.27732 2.29794 2.30085 2.33653 2.34088 2.36519 2.37997 2.40487 2.43366 2.44327 2.47761 2.49074 2.49599 2.51042 2.62145 2.62969 2.63890 2.66892 2.67851 2.69559 2.73121 2.74291 2.76585 2.78064 2.79973 2.80432 2.87705 2.93562 3.03690 3.05993 3.08606 3.08856 3.09863 3.10431 3.11398 3.11441 3.11949 3.12794 3.13654 3.14716 3.16216 3.16597 3.18614 3.19896 3.23088 3.26983 3.28487 3.28919 3.29880 3.30139 3.32116 3.32437 3.34015 3.34436 3.43813 3.61999 3.63586 3.66204 3.67869 3.70172 3.71297 3.72980 3.73979 3.76290 3.77694 3.80028 3.80647 3.81870 3.83280 3.83993 3.87147 3.87478 3.87963 3.88533 3.89311 3.90310 3.90354 3.91533 3.94160 3.95468 3.96072 3.98433 4.07962 4.24612 4.26861 4.39468 4.63392 4.65660 4.95579 4.96803 4.98054 4.99829 5.00399 5.00871 5.02631 5.05902 5.12831 5.34595 5.36820 5.37051 5.38664 5.40014 5.41592 5.43879 5.46325 5.54036 5.60941 5.62999 5.63381 5.64481 5.64867 5.65738 5.67633 5.68756 5.72940 6.33098 6.33619 6.38619 6.41081 6.41741 6.44224 6.49892 6.62697 6.67803 14.55131 49.85819 49.88431 49.88810 49.89208 49.91488 49.91972 49.92695 49.93397 49.96404 66.83464 66.84288 66.85166 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.855293 -0.279347 -0.377835 -0.409009 -0.841124 0.552091 0.467471 0.369802 0.304827 0.267610 -0.876484 0.509904 -0.673949 0.370208 0.362216 0.328869 -0.597401 0.270404 -0.702819 0.322298 -0.568329 0.338006 -0.764648 0.315251 0.403071 -0.556112 0.327322 0.274902 -0.676503 0.405742 0.278273 -0.00000 1.3898 7.0383 0.0335 7.1743 -67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586 10.6096 -2.2089 -8.4007 9.4641 5.8243 -2.4586 -6.3790 68.7038 2.0949 11.8557 58.6725 8.6392 3.6086 8.3269 4.5520 -25.4140 -2114.0566 -1342.9627 -768.0809 178.7105 165.7571 18.8653 -25.6736 26.0156 -48.8869 -502.0148 -435.8939 -328.9830 58.9449 -65.2595 45.0246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9925636 RMSD=3.408e-09 Dipole=-0.8616254,2.6876903,0.0304626 Quadrupole=10.3123115,-2.9303976,-7.3819139,-5.202558,1.515887,3.0803303 PG=C01 [X(B1F3H18O9)] 0 0.8517715641 -1.6262799193 -0.1845160746 0 1.1586619784 -2.7892483014 0.4591912721 0 1.8237657662 -1.208070057 -1.1084335976 0 -0.4046786422 -1.7168607515 -0.8483324045 0 0.7700938546 -0.5121590143 0.8524237951 0 0.0306907786 -0.6034036401 1.5749441022 0 0.6553835587 0.4034349499 0.4525610382 0 -2.643631973 1.725879535 0.859080603 0 3.2489694749 -0.1415891529 -0.7491644314 0 -2.1860604516 -2.0906628524 0.1347726646 0 0.2757999065 1.863158139 -0.116141601 0 1.0914590911 2.4234799017 -0.1770294651 0 -1.1534531886 -0.5230213704 2.4870958195 0 -1.8475190783 -1.0547095824 2.0269252918 0 -0.3631456956 2.2536053827 0.5069359451 0 -1.4746252331 0.3938627613 2.4344792238 0 3.8919105346 0.5390085488 -0.4843138926 0 4.4016267578 0.152540609 0.2341306264 0 -1.9958070611 2.0618159856 1.5211249579 0 -2.4300365207 2.7726978233 2.0028312991 0 -2.8467650339 -1.7385333088 0.7478395818 0 -3.2180596051 -0.9625905056 0.293166156 0 -3.409920768 0.8127151012 -0.4546945856 0 -4.2299218545 1.0588818542 -0.8940742103 0 -2.6978580846 0.77281345 -1.1578988709 0 -1.3351280962 0.6651105809 -2.0666273916 0 -0.678361888 1.2083211313 -1.5914040235 0 -0.9899139485 -0.2375900286 -1.9883779595 0 2.6798794739 2.9594427183 -0.2937239001 0 3.2143090463 2.1339360953 -0.3526589856 0 2.9904026132 3.537377444 -0.9964972063 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8518,-1.6263,-.1845;1.1587,-2.7892,.4592;1.8238,-1.2081,-1.1084;-.4047,-1.7169,-.8483;.7701,-.5122,.8524;.0307,-.6034,1.5749;.6554,.4034,.4526;-2.6436,1.7259,.8591;3.249,-.1416,-.7492;-2.1861,-2.0907,.1348;.2758,1.8632,-.1161;1.0915,2.4235,-.177;-1.1535,-.523,2.4871;-1.8475,-1.0547,2.0269;-.3631,2.2536,.5069;-1.4746,.3939,2.4345;3.8919,.539,-.4843;4.4016,.1525,.2341;-1.9958,2.0618,1.5211;-2.43,2.7727,2.0028;-2.8468,-1.7385,.7478;-3.2181,-.9626,.2932;-3.4099,.8127,-.4547;-4.2299,1.0589,-.8941;-2.6979,.7728,-1.1579;-1.3351,.6651,-2.0666;-.6784,1.2083,-1.5914;-.9899,-.2376,-1.9884;2.6799,2.9594,-.2937;3.2143,2.1339,-.3527;2.9904,3.5374,-.9965; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF61 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.4227366209 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) -0.0339301250 0.000000 1.364198 0.000000 1.404740 2.323776 0.000000 1.423912 2.302969 2.300540 0.000000 1.524198 2.343236 2.332269 2.392482 0.000000 2.194573 2.700952 3.283482 2.702148 1.037824 0.000000 2.136394 3.232114 2.529579 2.704017 1.005664 1.632087 0.000000 4.954181 5.916395 5.695333 4.447542 4.081958 3.618014 3.577376 0.000000 2.875707 3.583240 1.815946 3.980007 2.974430 3.996507 2.909963 6.387225 0.000000 3.089663 3.432264 4.289900 2.068706 3.427178 3.033153 3.794116 3.911520 5.841214 0.000000 3.537315 4.770256 3.579565 3.716946 2.612389 3.000629 1.611924 3.081069 3.641355 4.664377 0.000000 4.056854 5.251840 3.819940 4.453257 3.127463 3.654677 2.160354 3.938410 3.400260 5.587203 0.991447 0.000000 3.517899 3.820217 4.718152 3.620911 2.524342 1.496890 2.875681 3.150972 5.477243 3.009519 3.809654 4.562791 0.000000 3.536006 3.808351 4.830355 3.284409 2.919882 1.983844 3.296867 3.119188 5.874918 2.183587 4.197043 5.058934 0.988017 0.000000 4.124032 5.267689 4.401727 4.195602 3.008828 3.075427 2.112697 2.367091 4.512441 4.725906 0.974128 1.616336 3.500754 3.931753 0.000000 4.043790 4.579100 5.098804 4.046825 2.891805 1.999829 2.909472 2.371229 5.721420 3.459430 3.424687 4.186181 0.972932 1.550326 2.899906 0.000000 3.744436 4.408871 2.778315 4.866429 3.554935 4.522684 3.372124 6.776923 0.973002 6.651329 3.868485 3.389422 5.950872 6.464311 4.693391 6.110657 0.000000 3.992611 4.384244 3.209222 5.269436 3.743280 4.634039 3.760984 7.245801 1.543373 6.959846 4.480106 4.035273 6.032508 6.612366 5.214590 6.279340 0.961941 0.000000 4.961851 5.883129 5.674140 4.735443 3.837019 3.348580 3.304674 0.985309 6.125103 4.381923 2.807188 3.541997 2.885142 3.160784 1.931566 1.971780 6.403589 6.799180 0.000000 5.908110 6.796825 6.604644 5.690988 4.728061 4.199563 4.187668 1.565125 6.951090 5.215500 3.555117 4.156282 3.567344 3.871557 2.603689 2.599613 7.151383 7.527626 0.962263 0.000000 3.815896 4.150996 5.053810 2.917537 3.820550 3.201933 4.115855 3.472145 6.476823 0.967666 4.844487 5.804080 2.714735 1.761297 4.707820 3.045428 7.219082 7.508611 3.970485 4.701050 0.000000 4.151167 4.745517 5.238773 3.128427 4.052286 3.510890 4.110352 2.806795 6.601739 1.537094 4.512144 5.500773 3.044528 2.211965 4.305827 3.076483 7.308280 7.701079 3.485516 4.182860 0.972972 0.000000 4.917694 5.889081 5.648223 3.947808 4.575628 4.238235 4.185370 1.773999 6.733367 3.205450 3.847413 4.788954 3.940808 3.476609 3.504816 3.502589 7.307019 7.869599 2.732002 3.292588 2.876126 1.935928 0.000000 5.791129 6.758422 6.467778 4.726450 5.524363 5.197313 5.109721 2.456573 7.576011 3.893010 4.642582 5.540160 4.837291 4.321499 4.282774 4.371862 8.148763 8.752024 3.439525 3.816912 3.526264 2.553381 0.962317 0.000000 4.393517 5.493270 4.936743 3.398968 4.209423 4.099681 3.738215 2.231475 6.030585 3.183148 3.334179 4.248027 4.165376 3.769088 3.227275 3.813802 6.628230 7.261210 3.054762 3.749864 3.156085 2.321169 1.001560 1.580714 0.000000 3.684473 4.952913 3.795465 2.832625 3.786659 4.090921 3.221323 3.375971 4.837398 3.628296 2.799072 3.542706 4.709677 4.469620 3.176680 4.511429 5.462742 6.202143 3.906309 4.711819 3.997971 3.429791 2.631517 3.147978 1.641469 0.000000 3.515054 4.853881 3.511816 3.030470 3.321200 3.716297 2.569924 3.183556 4.237400 4.016981 1.875003 2.570862 4.456166 4.424991 2.365378 4.183911 4.749844 5.500321 3.485965 4.293503 4.342578 3.835952 2.984967 3.622455 2.110914 0.975836 0.000000 2.928171 4.137382 3.103696 1.957153 3.353084 3.724610 3.012657 3.833799 4.417352 3.061440 3.085522 3.833326 4.487547 4.186386 3.581269 4.493923 5.166965 5.844695 4.314591 5.202455 3.631475 3.270428 3.051517 3.657320 2.151205 0.969621 1.531441 0.000000 4.937890 5.994033 4.331841 5.629379 4.124676 4.817053 3.344952 5.584838 3.185544 7.025991 2.648202 1.680462 5.878346 6.480445 3.224789 5.593318 2.713641 3.334928 5.095238 5.605380 7.328003 7.107213 6.459103 7.191516 5.869260 4.952518 4.003522 5.153664 0.000000 4.443994 5.396529 3.697812 5.307674 3.798451 4.619968 3.192352 5.995857 2.310072 6.873777 2.960422 2.149691 5.848160 6.438322 3.681224 5.725565 1.737893 2.383269 5.537290 6.149389 7.276245 7.168049 6.755476 7.540918 6.120032 5.078633 4.188572 5.096587 0.985165 0.000000 5.647691 6.745406 4.888031 6.257439 4.974638 5.702480 4.168175 6.202180 3.696326 7.729837 3.308641 2.349102 6.767112 7.323512 3.892900 6.449012 3.172580 3.868219 5.777369 6.241944 8.059186 7.775471 6.977211 7.634561 6.326545 5.301444 4.386143 5.574686 0.961417 1.560227 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7246,-1.741,.1426;-.7865,-2.9429,-.4998;-1.8785,-1.4234,.878;.4049,-1.6725,1.0069;-.5961,-.6432,-.9069;.2595,-.6599,-1.4942;-.6537,.2863,-.5275;2.4969,1.9783,-.434;-3.3341,-.5373,.2504;2.3564,-1.8524,.3446;-.5414,1.7901,.042;-1.4135,2.2521,-.0527;1.5631,-.4575,-2.2014;2.2255,-.8962,-1.6142;.1449,2.2417,-.4814;1.7658,.4915,-2.1303;-3.9959,.0587,-.1414;-4.3313,-.3972,-.9192;1.9356,2.2246,-1.2054;2.3617,2.9729,-1.6349;3.0667,-1.4361,-.1639;3.2669,-.6143,.3169;3.1298,1.184,1.0205;3.8316,1.532,1.5795;2.319,1.0734,1.598;.8441,.8228,2.2735;.2195,1.2771,1.6771;.6206,-.1153,2.1727;-3.049,2.6006,-.2186;-3.4895,1.7194,-.2182;-3.5359,3.1504,.4019; 0.5435872 0.3844253 0.3002141 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= 1.80D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99256355022 -1012.99256355 1 1.009870767375e+03 -4.574412238459e+03 1.465160101039e+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. 1 Singlet-A 7.3415 168.88 0.0219 0.000 61 62 0.69099 -1012.72276875 2 Singlet-A 7.7091 160.83 0.0480 0.000 59 62 0.10790 60 62 0.68375 3 Singlet-A 7.8346 158.25 0.0369 0.000 57 62 0.16847 58 62 0.46145 59 62 -0.44163 59 63 -0.14073 4 Singlet-A 7.8578 157.78 0.0390 0.000 58 62 0.47339 58 63 0.10380 59 62 0.38384 59 63 0.27725 5 Singlet-A 7.9231 156.48 0.0522 0.000 57 62 0.57237 57 63 0.29402 58 63 -0.11867 59 63 0.19610 6 Singlet-A 8.0154 154.68 0.0176 0.000 54 62 -0.15186 55 62 0.23841 55 63 -0.10089 56 62 0.60250 56 63 -0.12290 7 Singlet-A 8.1776 151.61 0.0375 0.000 54 62 0.23037 55 62 0.58035 56 62 -0.19255 56 64 -0.10226 61 63 0.15706 8 Singlet-A 8.2085 151.04 0.0004 0.000 55 62 -0.14680 61 62 0.10801 61 63 0.66095 9 Singlet-A 8.2749 149.83 0.0687 0.000 54 62 0.56151 55 62 -0.17626 56 62 0.22923 58 63 -0.11149 59 63 -0.11541 60 63 0.11241 10 Singlet-A 8.3515 148.46 0.0171 0.000 54 62 0.12005 57 62 -0.18196 57 63 0.10659 58 63 0.10686 59 62 -0.35495 59 63 0.47671 60 63 -0.11792 11 Singlet-A 8.3963 147.67 0.0066 0.000 61 63 -0.11327 61 64 0.65029 61 66 0.12980 12 Singlet-A 8.4253 147.16 0.0079 0.000 54 62 -0.14248 57 62 -0.31576 57 63 0.40597 58 62 0.15320 58 63 -0.29106 59 65 -0.11222 60 63 0.22853 13 Singlet-A 8.5363 145.24 0.0043 0.000 57 63 -0.15872 58 63 0.17751 59 63 0.15993 60 63 0.61353 14 Singlet-A 8.6731 142.95 0.0064 0.000 53 62 0.18017 57 63 0.34697 58 63 0.49340 59 63 -0.21952 61 66 0.14415 15 Singlet-A 8.7446 141.78 0.0271 0.000 58 63 -0.15622 61 64 -0.16360 61 65 0.44274 61 66 0.43305 61 67 0.15104 16 Singlet-A 8.7765 141.27 0.0064 0.000 52 62 -0.13808 53 62 0.61856 58 63 -0.18158 60 64 -0.14271 17 Singlet-A 8.7875 141.09 0.0226 0.000 53 62 0.11850 59 64 0.13007 60 64 0.64417 18 Singlet-A 8.9332 138.79 0.0053 0.000 51 62 0.10535 52 62 0.64674 53 62 0.13540 19 Singlet-A 8.9512 138.51 0.0058 0.000 55 63 -0.37128 56 63 0.55910 20 Singlet-A 8.9800 138.07 0.0015 0.000 57 64 0.24585 58 64 0.54304 59 64 -0.27359 61 65 0.14726 PT6758.800S Fri Sep 30 00:35:54 2022 -24.65802 -24.65682 -24.64049 -19.17767 -19.16924 -19.16094 -19.15559 -19.14621 -19.14343 -19.13958 -19.13936 -19.13042 -6.87392 -1.21124 -1.17020 -1.16368 -1.07946 -1.06149 -1.04782 -1.04710 -1.03801 -1.03148 -1.02674 -1.02278 -1.01509 -0.60192 -0.59347 -0.59047 -0.57779 -0.56923 -0.56349 -0.55689 -0.55257 -0.54924 -0.54297 -0.53135 -0.51219 -0.50203 -0.46995 -0.45027 -0.44551 -0.44162 -0.43281 -0.42623 -0.42237 -0.41319 -0.40829 -0.40323 -0.39627 -0.38935 -0.38595 -0.37741 -0.37312 -0.36653 -0.35807 -0.35600 -0.34335 -0.34128 -0.33972 -0.33695 -0.32186 -0.02445 -0.00139 0.01482 0.02692 0.03188 0.04333 0.05631 0.06472 0.08123 0.08658 0.09100 0.10832 0.10883 0.11311 0.11879 0.12543 0.13098 0.13806 0.14588 0.14791 0.15510 0.15977 0.16508 0.17162 0.17782 0.17972 0.18269 0.19134 0.19891 0.20357 0.20519 0.20708 0.21721 0.22185 0.22371 0.22812 0.23053 0.23562 0.24069 0.24608 0.25158 0.25557 0.26274 0.26308 0.26777 0.27272 0.27462 0.27889 0.28772 0.29254 0.29457 0.30398 0.30573 0.31316 0.31867 0.33443 0.34292 0.34830 0.35547 0.35928 0.37085 0.38872 0.39547 0.40865 0.41989 0.42541 0.43455 0.45811 0.46395 0.47290 0.47846 0.48920 0.50203 0.50981 0.51175 0.51747 0.52315 0.53028 0.53810 0.55043 0.55284 0.56452 0.56754 0.58099 0.59137 0.60576 0.61466 0.61533 0.62965 0.64624 0.65271 0.65853 0.66639 0.69452 0.72867 0.78828 0.90463 0.91173 0.92311 0.92715 0.93956 0.94274 0.94881 0.97040 0.97931 0.98631 0.99661 1.00561 1.01285 1.01620 1.01864 1.02436 1.03375 1.04826 1.05781 1.06585 1.06663 1.07863 1.08601 1.09215 1.10264 1.12275 1.13287 1.18124 1.18672 1.22792 1.23922 1.25397 1.26047 1.26950 1.27969 1.29038 1.30575 1.31366 1.31802 1.32293 1.32573 1.33653 1.35444 1.35963 1.36640 1.38123 1.38721 1.40130 1.40268 1.41039 1.41893 1.42403 1.42996 1.43468 1.44907 1.46130 1.46465 1.47826 1.48022 1.50515 1.51256 1.52402 1.53701 1.54347 1.55531 1.56113 1.57864 1.59685 1.60398 1.61503 1.62316 1.64017 1.66347 1.67799 1.70030 1.72128 1.72635 1.73490 1.74516 1.75536 1.77088 1.78105 1.81285 1.84976 1.90295 1.95443 1.99220 2.00553 2.00832 2.01220 2.03631 2.04630 2.10527 2.11852 2.14541 2.16147 2.17602 2.23203 2.23891 2.24682 2.27732 2.29794 2.30085 2.33653 2.34088 2.36519 2.37997 2.40487 2.43366 2.44327 2.47761 2.49074 2.49599 2.51042 2.62145 2.62969 2.63890 2.66892 2.67851 2.69559 2.73121 2.74291 2.76585 2.78064 2.79973 2.80432 2.87705 2.93562 3.03690 3.05993 3.08606 3.08856 3.09863 3.10431 3.11398 3.11441 3.11949 3.12794 3.13654 3.14716 3.16216 3.16597 3.18614 3.19896 3.23088 3.26983 3.28487 3.28919 3.29880 3.30139 3.32116 3.32437 3.34015 3.34436 3.43813 3.61999 3.63586 3.66204 3.67869 3.70172 3.71297 3.72980 3.73979 3.76290 3.77694 3.80028 3.80647 3.81870 3.83280 3.83993 3.87147 3.87478 3.87963 3.88533 3.89311 3.90310 3.90354 3.91533 3.94160 3.95468 3.96072 3.98433 4.07962 4.24612 4.26861 4.39468 4.63392 4.65660 4.95579 4.96803 4.98054 4.99829 5.00399 5.00871 5.02631 5.05902 5.12831 5.34595 5.36820 5.37051 5.38664 5.40014 5.41592 5.43879 5.46325 5.54036 5.60941 5.62999 5.63381 5.64481 5.64867 5.65738 5.67633 5.68756 5.72940 6.33098 6.33619 6.38619 6.41081 6.41741 6.44224 6.49892 6.62697 6.67803 14.55131 49.85819 49.88431 49.88810 49.89208 49.91488 49.91972 49.92695 49.93397 49.96404 66.83464 66.84288 66.85166 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.855293 -0.279347 -0.377835 -0.409009 -0.841124 0.552091 0.467471 0.369802 0.304827 0.267610 -0.876484 0.509904 -0.673949 0.370208 0.362216 0.328869 -0.597401 0.270404 -0.702819 0.322298 -0.568329 0.338006 -0.764648 0.315251 0.403071 -0.556112 0.327322 0.274902 -0.676503 0.405742 0.278273 -0.00000 1.3898 7.0383 0.0335 7.1743 -67.2688 -80.0873 -86.2791 9.4641 5.8243 -2.4586 10.6096 -2.2089 -8.4007 9.4641 5.8243 -2.4586 -6.3790 68.7038 2.0949 11.8557 58.6725 8.6392 3.6086 8.3269 4.5520 -25.4140 -2114.0566 -1342.9627 -768.0809 178.7105 165.7571 18.8653 -25.6736 26.0156 -48.8869 -502.0148 -435.8939 -328.9830 58.9449 -65.2595 45.0246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9925636 RMSD=3.407e-09 PG=C01 [X(B1F3H18O9)] 0 0.8517715641 -1.6262799193 -0.1845160746 0 1.1586619784 -2.7892483014 0.4591912721 0 1.8237657662 -1.208070057 -1.1084335976 0 -0.4046786422 -1.7168607515 -0.8483324045 0 0.7700938546 -0.5121590143 0.8524237951 0 0.0306907786 -0.6034036401 1.5749441022 0 0.6553835587 0.4034349499 0.4525610382 0 -2.643631973 1.725879535 0.859080603 0 3.2489694749 -0.1415891529 -0.7491644314 0 -2.1860604516 -2.0906628524 0.1347726646 0 0.2757999065 1.863158139 -0.116141601 0 1.0914590911 2.4234799017 -0.1770294651 0 -1.1534531886 -0.5230213704 2.4870958195 0 -1.8475190783 -1.0547095824 2.0269252918 0 -0.3631456956 2.2536053827 0.5069359451 0 -1.4746252331 0.3938627613 2.4344792238 0 3.8919105346 0.5390085488 -0.4843138926 0 4.4016267578 0.152540609 0.2341306264 0 -1.9958070611 2.0618159856 1.5211249579 0 -2.4300365207 2.7726978233 2.0028312991 0 -2.8467650339 -1.7385333088 0.7478395818 0 -3.2180596051 -0.9625905056 0.293166156 0 -3.409920768 0.8127151012 -0.4546945856 0 -4.2299218545 1.0588818542 -0.8940742103 0 -2.6978580846 0.77281345 -1.1578988709 0 -1.3351280962 0.6651105809 -2.0666273916 0 -0.678361888 1.2083211313 -1.5914040235 0 -0.9899139485 -0.2375900286 -1.9883779595 0 2.6798794739 2.9594427183 -0.2937239001 0 3.2143090463 2.1339360953 -0.3526589856 0 2.9904026132 3.537377444 -0.9964972063 Gaussian 16 30-Sep-2022 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8518,-1.6263,-.1845;1.1587,-2.7892,.4592;1.8238,-1.2081,-1.1084;-.4047,-1.7169,-.8483;.7701,-.5122,.8524;.0307,-.6034,1.5749;.6554,.4034,.4526;-2.6436,1.7259,.8591;3.249,-.1416,-.7492;-2.1861,-2.0907,.1348;.2758,1.8632,-.1161;1.0915,2.4235,-.177;-1.1535,-.523,2.4871;-1.8475,-1.0547,2.0269;-.3631,2.2536,.5069;-1.4746,.3939,2.4345;3.8919,.539,-.4843;4.4016,.1525,.2341;-1.9958,2.0618,1.5211;-2.43,2.7727,2.0028;-2.8468,-1.7385,.7478;-3.2181,-.9626,.2932;-3.4099,.8127,-.4547;-4.2299,1.0589,-.8941;-2.6979,.7728,-1.1579;-1.3351,.6651,-2.0666;-.6784,1.2083,-1.5914;-.9899,-.2376,-1.9884;2.6799,2.9594,-.2937;3.2143,2.1339,-.3527;2.9904,3.5374,-.9965; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF61 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1086.4227366209 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) -0.0339301250 0.000000 1.364198 0.000000 1.404740 2.323776 0.000000 1.423912 2.302969 2.300540 0.000000 1.524198 2.343236 2.332269 2.392482 0.000000 2.194573 2.700952 3.283482 2.702148 1.037824 0.000000 2.136394 3.232114 2.529579 2.704017 1.005664 1.632087 0.000000 4.954181 5.916395 5.695333 4.447542 4.081958 3.618014 3.577376 0.000000 2.875707 3.583240 1.815946 3.980007 2.974430 3.996507 2.909963 6.387225 0.000000 3.089663 3.432264 4.289900 2.068706 3.427178 3.033153 3.794116 3.911520 5.841214 0.000000 3.537315 4.770256 3.579565 3.716946 2.612389 3.000629 1.611924 3.081069 3.641355 4.664377 0.000000 4.056854 5.251840 3.819940 4.453257 3.127463 3.654677 2.160354 3.938410 3.400260 5.587203 0.991447 0.000000 3.517899 3.820217 4.718152 3.620911 2.524342 1.496890 2.875681 3.150972 5.477243 3.009519 3.809654 4.562791 0.000000 3.536006 3.808351 4.830355 3.284409 2.919882 1.983844 3.296867 3.119188 5.874918 2.183587 4.197043 5.058934 0.988017 0.000000 4.124032 5.267689 4.401727 4.195602 3.008828 3.075427 2.112697 2.367091 4.512441 4.725906 0.974128 1.616336 3.500754 3.931753 0.000000 4.043790 4.579100 5.098804 4.046825 2.891805 1.999829 2.909472 2.371229 5.721420 3.459430 3.424687 4.186181 0.972932 1.550326 2.899906 0.000000 3.744436 4.408871 2.778315 4.866429 3.554935 4.522684 3.372124 6.776923 0.973002 6.651329 3.868485 3.389422 5.950872 6.464311 4.693391 6.110657 0.000000 3.992611 4.384244 3.209222 5.269436 3.743280 4.634039 3.760984 7.245801 1.543373 6.959846 4.480106 4.035273 6.032508 6.612366 5.214590 6.279340 0.961941 0.000000 4.961851 5.883129 5.674140 4.735443 3.837019 3.348580 3.304674 0.985309 6.125103 4.381923 2.807188 3.541997 2.885142 3.160784 1.931566 1.971780 6.403589 6.799180 0.000000 5.908110 6.796825 6.604644 5.690988 4.728061 4.199563 4.187668 1.565125 6.951090 5.215500 3.555117 4.156282 3.567344 3.871557 2.603689 2.599613 7.151383 7.527626 0.962263 0.000000 3.815896 4.150996 5.053810 2.917537 3.820550 3.201933 4.115855 3.472145 6.476823 0.967666 4.844487 5.804080 2.714735 1.761297 4.707820 3.045428 7.219082 7.508611 3.970485 4.701050 0.000000 4.151167 4.745517 5.238773 3.128427 4.052286 3.510890 4.110352 2.806795 6.601739 1.537094 4.512144 5.500773 3.044528 2.211965 4.305827 3.076483 7.308280 7.701079 3.485516 4.182860 0.972972 0.000000 4.917694 5.889081 5.648223 3.947808 4.575628 4.238235 4.185370 1.773999 6.733367 3.205450 3.847413 4.788954 3.940808 3.476609 3.504816 3.502589 7.307019 7.869599 2.732002 3.292588 2.876126 1.935928 0.000000 5.791129 6.758422 6.467778 4.726450 5.524363 5.197313 5.109721 2.456573 7.576011 3.893010 4.642582 5.540160 4.837291 4.321499 4.282774 4.371862 8.148763 8.752024 3.439525 3.816912 3.526264 2.553381 0.962317 0.000000 4.393517 5.493270 4.936743 3.398968 4.209423 4.099681 3.738215 2.231475 6.030585 3.183148 3.334179 4.248027 4.165376 3.769088 3.227275 3.813802 6.628230 7.261210 3.054762 3.749864 3.156085 2.321169 1.001560 1.580714 0.000000 3.684473 4.952913 3.795465 2.832625 3.786659 4.090921 3.221323 3.375971 4.837398 3.628296 2.799072 3.542706 4.709677 4.469620 3.176680 4.511429 5.462742 6.202143 3.906309 4.711819 3.997971 3.429791 2.631517 3.147978 1.641469 0.000000 3.515054 4.853881 3.511816 3.030470 3.321200 3.716297 2.569924 3.183556 4.237400 4.016981 1.875003 2.570862 4.456166 4.424991 2.365378 4.183911 4.749844 5.500321 3.485965 4.293503 4.342578 3.835952 2.984967 3.622455 2.110914 0.975836 0.000000 2.928171 4.137382 3.103696 1.957153 3.353084 3.724610 3.012657 3.833799 4.417352 3.061440 3.085522 3.833326 4.487547 4.186386 3.581269 4.493923 5.166965 5.844695 4.314591 5.202455 3.631475 3.270428 3.051517 3.657320 2.151205 0.969621 1.531441 0.000000 4.937890 5.994033 4.331841 5.629379 4.124676 4.817053 3.344952 5.584838 3.185544 7.025991 2.648202 1.680462 5.878346 6.480445 3.224789 5.593318 2.713641 3.334928 5.095238 5.605380 7.328003 7.107213 6.459103 7.191516 5.869260 4.952518 4.003522 5.153664 0.000000 4.443994 5.396529 3.697812 5.307674 3.798451 4.619968 3.192352 5.995857 2.310072 6.873777 2.960422 2.149691 5.848160 6.438322 3.681224 5.725565 1.737893 2.383269 5.537290 6.149389 7.276245 7.168049 6.755476 7.540918 6.120032 5.078633 4.188572 5.096587 0.985165 0.000000 5.647691 6.745406 4.888031 6.257439 4.974638 5.702480 4.168175 6.202180 3.696326 7.729837 3.308641 2.349102 6.767112 7.323512 3.892900 6.449012 3.172580 3.868219 5.777369 6.241944 8.059186 7.775471 6.977211 7.634561 6.326545 5.301444 4.386143 5.574686 0.961417 1.560227 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7246,-1.741,.1426;-.7865,-2.9429,-.4998;-1.8785,-1.4234,.878;.4049,-1.6725,1.0069;-.5961,-.6432,-.9069;.2595,-.6599,-1.4942;-.6537,.2863,-.5275;2.4969,1.9783,-.434;-3.3341,-.5373,.2504;2.3564,-1.8524,.3446;-.5414,1.7901,.042;-1.4135,2.2521,-.0527;1.5631,-.4575,-2.2014;2.2255,-.8962,-1.6142;.1449,2.2417,-.4814;1.7658,.4915,-2.1303;-3.9959,.0587,-.1414;-4.3313,-.3972,-.9192;1.9356,2.2246,-1.2054;2.3617,2.9729,-1.6349;3.0667,-1.4361,-.1639;3.2669,-.6143,.3169;3.1298,1.184,1.0205;3.8316,1.532,1.5795;2.319,1.0734,1.598;.8441,.8228,2.2735;.2195,1.2771,1.6771;.6206,-.1153,2.1727;-3.049,2.6006,-.2186;-3.4895,1.7194,-.2182;-3.5359,3.1504,.4019; 0.5435872 0.3844253 0.3002141 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= 4.23D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99975128931 -1013.04286774350 -0.043116454188 -1013.04308805093 -0.000220307438 -1013.04337273795 -0.000284687018 -1013.04339422716 -0.000021489203 -1013.04339543348 -0.000001206324 -1013.04339552759 -0.000000094111 -1013.04339554120 -0.000000013613 -1013.04339554134 -0.000000000140 -1013.04339554143 -0.000000000082 -1013.04339554 10 1.009725303979e+03 -4.574676030728e+03 1.465518524711e+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. PT3175S Fri Sep 30 00:42:32 2022 -24.65449 -24.65379 -24.63777 -19.17355 -19.16696 -19.15843 -19.15326 -19.14480 -19.14271 -19.13831 -19.13824 -19.12957 -6.86207 -1.20608 -1.16573 -1.15924 -1.07506 -1.05823 -1.04466 -1.04448 -1.03542 -1.02878 -1.02416 -1.02025 -1.01253 -0.59681 -0.58917 -0.58723 -0.57478 -0.56585 -0.56018 -0.55464 -0.54963 -0.54689 -0.54037 -0.52768 -0.50804 -0.49812 -0.46813 -0.44832 -0.44389 -0.44013 -0.43110 -0.42434 -0.42032 -0.41146 -0.40685 -0.40200 -0.39515 -0.38792 -0.38451 -0.37557 -0.37137 -0.36484 -0.35624 -0.35409 -0.34279 -0.34062 -0.33912 -0.33614 -0.32164 -0.02425 -0.00128 0.01469 0.02617 0.03185 0.04280 0.05572 0.06404 0.07978 0.08660 0.08999 0.10741 0.10829 0.11187 0.11937 0.12420 0.12986 0.13658 0.14405 0.14696 0.15350 0.15760 0.16252 0.16970 0.17563 0.17676 0.18005 0.18886 0.19362 0.20054 0.20167 0.20470 0.21054 0.21740 0.21992 0.22422 0.22874 0.23224 0.23869 0.24168 0.24625 0.24935 0.25693 0.25858 0.26034 0.26743 0.27131 0.27322 0.27845 0.28320 0.28842 0.29165 0.29558 0.30267 0.30890 0.31621 0.33063 0.33337 0.34401 0.34937 0.35661 0.37899 0.38510 0.39061 0.40342 0.40706 0.41291 0.41952 0.42400 0.43893 0.44634 0.45414 0.46478 0.47124 0.47422 0.48394 0.48433 0.49686 0.50266 0.50565 0.51393 0.52231 0.52701 0.53417 0.54470 0.55462 0.55853 0.56449 0.56983 0.58129 0.58968 0.59923 0.60566 0.61224 0.61821 0.62457 0.62760 0.63403 0.63954 0.65290 0.66019 0.67158 0.67513 0.68564 0.68942 0.69651 0.70999 0.71858 0.73027 0.74492 0.74872 0.76957 0.77319 0.78030 0.78965 0.80550 0.80815 0.81519 0.82510 0.83584 0.83863 0.84253 0.84775 0.86767 0.87164 0.87977 0.88286 0.89903 0.91264 0.91654 0.92017 0.92752 0.93426 0.94035 0.94695 0.94953 0.95135 0.96306 0.96967 0.97470 0.98186 0.99982 1.00305 1.01194 1.01648 1.02083 1.02647 1.03266 1.04467 1.04691 1.04992 1.05758 1.06427 1.07162 1.07969 1.08088 1.08996 1.09919 1.10730 1.11120 1.11551 1.11948 1.12567 1.13288 1.15126 1.16114 1.16633 1.17492 1.17767 1.18919 1.19285 1.20905 1.21284 1.22042 1.22901 1.23293 1.23577 1.24445 1.25168 1.26176 1.26709 1.27240 1.27999 1.29290 1.30911 1.31227 1.32446 1.33053 1.33554 1.35000 1.35569 1.36311 1.37316 1.38011 1.38207 1.39020 1.39381 1.40089 1.40400 1.41536 1.42430 1.43134 1.44215 1.45611 1.46310 1.47256 1.47813 1.48059 1.49821 1.50953 1.51240 1.51721 1.53005 1.53148 1.53809 1.54786 1.56257 1.57001 1.57960 1.58893 1.60851 1.61634 1.64003 1.64331 1.64691 1.65585 1.66309 1.69299 1.70261 1.71037 1.71680 1.74205 1.74681 1.77218 1.79031 1.79200 1.81170 1.82473 1.82780 1.84232 1.88722 1.89772 1.91974 1.93322 1.96035 1.97728 2.00033 2.00586 2.03835 2.04332 2.05804 2.06870 2.09809 2.12964 2.13964 2.14953 2.16323 2.18008 2.19506 2.21448 2.23615 2.24233 2.27892 2.30036 2.33188 2.35221 2.37338 2.39430 2.53552 2.57115 2.59572 2.66628 2.67738 2.69504 2.70374 2.71001 2.72496 2.73653 2.74134 2.75517 2.76879 2.77554 2.80539 2.81959 2.84651 2.85744 2.87284 2.89754 2.97078 2.99613 3.02048 3.04190 3.06364 3.12426 3.14400 3.14957 3.16123 3.17451 3.18977 3.19591 3.20598 3.21530 3.23242 3.25397 3.26108 3.29294 3.31426 3.32445 3.33477 3.34719 3.35656 3.35787 3.36596 3.37725 3.38612 3.39369 3.40514 3.40600 3.41799 3.42523 3.42968 3.44265 3.44837 3.45520 3.45737 3.46797 3.47345 3.48686 3.49893 3.50585 3.50733 3.52193 3.53280 3.55775 3.56616 3.57278 3.60306 3.62819 3.64833 3.68034 3.73112 3.76398 3.77276 3.81172 3.82607 3.85676 3.88648 3.91567 3.95914 3.99309 3.99849 4.00995 4.03761 4.05379 4.06968 4.09685 4.12129 4.14173 4.15290 4.16148 4.17420 4.17968 4.20406 4.22384 4.23793 4.25076 4.26614 4.27817 4.29199 4.30264 4.31018 4.33840 4.34465 4.35324 4.38870 4.40094 4.47330 4.60490 4.61983 4.62125 4.62477 4.63652 4.64482 4.65333 4.67650 4.67755 4.69070 4.70608 4.71410 4.72377 4.73028 4.76657 4.78962 4.79213 4.79842 4.81967 4.82274 4.82613 4.83706 4.84382 4.85360 4.86512 4.87397 4.89445 4.92840 4.93842 4.96977 4.97283 4.99358 5.01853 5.03179 5.06338 5.06730 5.06965 5.08609 5.10015 5.10518 5.11287 5.12217 5.15666 5.16131 5.16775 5.17577 5.19069 5.20663 5.21489 5.23414 5.23985 5.24359 5.25055 5.25270 5.26522 5.27829 5.28228 5.30164 5.30618 5.30815 5.32098 5.32877 5.33614 5.34601 5.35499 5.36587 5.38606 5.41040 5.41545 5.42221 5.42970 5.44038 5.44252 5.45541 5.46098 5.46535 5.47806 5.49722 5.50960 5.52901 5.54120 5.54662 5.55350 5.56366 5.57093 5.57956 5.58225 5.60283 5.60723 5.61499 5.62115 5.64481 5.66502 5.68381 5.70251 5.71829 5.73054 5.74074 5.75026 5.75831 5.76371 5.77355 5.77962 5.81655 5.84392 5.85009 5.87078 5.91264 5.95277 6.08797 6.40387 6.46984 6.50385 6.54145 6.56648 6.59069 6.64464 6.65169 6.65782 6.65858 6.68901 6.72431 6.74598 6.76412 6.77093 6.81196 6.87604 6.89302 6.91054 6.91640 6.92398 6.94511 6.95610 6.96907 6.97216 6.98931 7.00389 7.00952 7.01773 7.02433 7.03152 7.04542 7.05784 7.06959 7.09420 7.11281 7.15085 7.16108 7.18858 7.24346 7.32959 7.37952 7.44495 7.46703 7.48477 7.64988 8.00479 8.04154 14.33085 14.33828 14.35023 14.36673 14.37273 14.38078 14.38863 14.39400 14.39471 14.40000 14.40151 14.40403 14.41877 14.41983 14.42698 14.42861 14.43880 14.44287 14.44769 14.45527 14.45756 14.46229 14.46761 14.48074 14.49497 14.50489 14.58632 14.64202 14.64804 14.64827 14.65417 14.67680 14.68282 14.69040 14.72432 14.77700 14.98010 14.99400 15.00972 15.02542 15.04830 15.05062 15.07169 15.07802 15.08596 16.03778 19.33255 19.35192 19.37226 19.37765 19.38723 19.39835 19.40056 19.42669 19.45933 19.48322 19.52148 19.57458 19.58681 19.61968 19.63792 49.98344 49.99942 50.00744 50.02215 50.04157 50.05762 50.06164 50.07457 50.10366 66.99649 67.07076 67.10555 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.170088 -0.390243 -0.470042 -0.403741 -1.054278 0.659291 0.548434 0.393629 0.341443 0.268604 -0.886613 0.524928 -0.728259 0.378874 0.348756 0.311647 -0.594162 0.231589 -0.664596 0.280743 -0.581319 0.330168 -0.764038 0.273886 0.484692 -0.611941 0.328914 0.278613 -0.694899 0.456646 0.233187 -0.00000 1.3796 6.8749 -0.0379 7.0121 -66.7626 -79.5240 -85.1180 8.6736 5.4843 -2.3688 10.3722 -2.3891 -7.9831 8.6736 5.4843 -2.3688 -5.9390 67.0001 1.9026 11.4910 56.7676 8.0154 3.7490 8.1623 3.9703 -23.8633 -2095.9565 -1336.9921 -756.2141 168.4043 159.4101 13.6393 -27.3166 25.0879 -45.9090 -500.7977 -435.1529 -325.9337 58.7047 -64.1241 43.9150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-222 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433955 RMSD=2.795e-09 Dipole=-0.8455227,2.6253445,0.0586063 Quadrupole=9.9360542,-2.940029,-6.9960252,-4.665119,1.3672419,2.9064384 PG=C01 [X(B1F3H18O9)] 0 0.8517715641 -1.6262799193 -0.1845160746 0 1.1586619784 -2.7892483014 0.4591912721 0 1.8237657662 -1.208070057 -1.1084335976 0 -0.4046786422 -1.7168607515 -0.8483324045 0 0.7700938546 -0.5121590143 0.8524237951 0 0.0306907786 -0.6034036401 1.5749441022 0 0.6553835587 0.4034349499 0.4525610382 0 -2.643631973 1.725879535 0.859080603 0 3.2489694749 -0.1415891529 -0.7491644314 0 -2.1860604516 -2.0906628524 0.1347726646 0 0.2757999065 1.863158139 -0.116141601 0 1.0914590911 2.4234799017 -0.1770294651 0 -1.1534531886 -0.5230213704 2.4870958195 0 -1.8475190783 -1.0547095824 2.0269252918 0 -0.3631456956 2.2536053827 0.5069359451 0 -1.4746252331 0.3938627613 2.4344792238 0 3.8919105346 0.5390085488 -0.4843138926 0 4.4016267578 0.152540609 0.2341306264 0 -1.9958070611 2.0618159856 1.5211249579 0 -2.4300365207 2.7726978233 2.0028312991 0 -2.8467650339 -1.7385333088 0.7478395818 0 -3.2180596051 -0.9625905056 0.293166156 0 -3.409920768 0.8127151012 -0.4546945856 0 -4.2299218545 1.0588818542 -0.8940742103 0 -2.6978580846 0.77281345 -1.1578988709 0 -1.3351280962 0.6651105809 -2.0666273916 0 -0.678361888 1.2083211313 -1.5914040235 0 -0.9899139485 -0.2375900286 -1.9883779595 0 2.6798794739 2.9594427183 -0.2937239001 0 3.2143090463 2.1339360953 -0.3526589856 0 2.9904026132 3.537377444 -0.9964972063