Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 9Agua-BF3 CONF26 water 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 scrf=(smd,Solvent=Water) 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:.8229,-1.75,-1.1578;2.1903,-1.6596,-1.3799;.3225,-2.9595,-1.6117;.5516,-1.5958,.2043;.1588,-.6624,-1.9558;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5974,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.8969,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212112/Gau-6659.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212112/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 31 30 31 1.3883 1.3854 1.3974 1.5035 1.0435 1.0263 1.4533 1.5098 0.977 1.8262 0.963 0.9629 1.0028 0.9644 1.6135 0.9919 0.9638 1.6665 0.9892 1.6965 0.9751 1.6638 0.9791 1.7111 1.7957 0.9959 0.963 0.9629 0.9889 1.7492 0.9626 0.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 31 28 31 31 30 31 31 111.1166 109.8787 107.6425 110.2115 107.3433 110.5907 116.3284 116.1252 108.5911 104.3785 110.2817 106.2238 104.9316 106.9176 105.4524 102.4376 104.4061 106.1153 103.7886 98.7104 103.7329 104.0263 101.3744 97.9904 108.8494 109.4179 115.1916 98.3516 117.2747 106.1634 116.339 97.3051 116.5304 105.7216 114.3921 103.1887 102.6636 104.9584 104.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 26 6 7 8 12 14 18 22 24 28 31 6 7 8 12 14 18 22 24 28 31 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 29 8 10 1 1 4 1 1 1 1 1 8 10 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3954 168.2094 174.1341 174.1075 178.3918 173.7139 175.6694 173.7672 175.4085 178.4111 179.8401 185.4947 179.6809 177.0868 180.2987 189.1972 174.5673 174.762 179.7217 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 31 27 28 31 14 24 25 14 24 25 8 27 31 8 27 31 18 30 18 30 18 30 169.645 -60.6464 49.9506 179.6592 -70.3123 59.3963 17.152 131.0563 149.7805 -96.3152 88.6872 -23.1839 -44.4718 -156.3429 30.1496 -78.1803 -85.5139 166.1562 -61.7428 43.4076 163.2204 49.7801 154.9306 -85.2566 -25.3481 -133.9186 82.0099 -26.5606 -120.8701 -9.1039 111.7899 -15.0394 96.7267 -142.3794 148.8511 -100.576 5.8269 -106.7601 3.8129 110.2157 16.4395 -95.931 152.1872 118.4623 6.0918 -105.79 98.9373 -141.4702 -19.1532 -6.4631 113.1295 -124.5536 6.7973 -99.6421 -134.4357 119.1249 111.1125 4.6731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1082.2931395778 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= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 43 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00186 0.00250 0.00277 0.00335 0.00399 0.00511 0.00564 0.00633 0.00852 0.00946 0.01173 0.01329 0.01412 0.01536 0.01914 0.01976 0.02285 0.02476 0.02746 0.02877 0.03155 0.03514 0.03882 0.04045 0.04287 0.04740 0.04791 0.04967 0.05256 0.05436 0.05481 0.05838 0.06003 0.06052 0.06220 0.06583 0.06753 0.06973 0.07217 0.07452 0.07842 0.07870 0.08175 0.08362 0.08563 0.08628 0.09011 0.09170 0.09554 0.09923 0.10541 0.10959 0.11346 0.11606 0.11952 0.12436 0.13743 0.14441 0.20793 0.23205 0.25392 0.25837 0.32163 0.38468 0.39860 0.42261 0.42834 0.44785 0.45935 0.47142 0.47775 0.48430 0.49284 0.50012 0.50579 0.51154 0.51929 0.54274 0.54571 0.54777 0.54818 0.54846 0.55100 0.55718 0.57302 0.68904 -1.05395474e-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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64817 2.63052 2.69180 2.82104 1.95442 1.92591 2.83044 2.94674 1.84912 3.49315 1.83105 1.83216 1.87832 1.82634 3.23685 1.86711 1.82653 3.24823 1.86114 3.38273 1.84913 3.27656 1.84875 3.34988 3.47486 1.87165 1.82310 1.82402 1.86523 3.42956 1.83182 1.85306 1.94914 1.90683 1.88988 1.90983 1.88661 1.92141 2.01096 2.02863 1.91016 1.78489 1.94816 1.85740 1.85445 1.88740 1.84103 1.67894 1.80018 1.76758 1.82342 1.74310 1.81216 1.82952 1.77871 1.71723 1.45310 2.03312 2.12739 1.70797 2.22225 1.87083 2.14372 1.68136 1.91376 1.85372 2.07135 1.68445 1.63271 1.92222 1.80949 3.14485 3.12890 2.94729 2.92728 3.02849 2.93445 3.04920 2.98869 2.95410 2.96402 3.11397 3.12151 3.25050 3.16674 3.11500 3.11376 3.33347 3.03179 3.02268 3.18824 3.08295 -0.93196 0.96857 -3.04635 -1.11667 1.15160 0.31788 2.29604 2.62790 -1.67712 1.81344 -0.16095 -0.51863 -2.49302 0.41101 -1.40046 -1.60361 2.86812 -1.21665 0.43796 2.79984 0.75664 2.41125 -1.51005 -0.46388 -2.28639 1.23416 -0.58834 -1.83776 -0.38520 1.91977 0.02096 1.47352 -2.50469 2.75820 -1.56803 0.13650 -1.69525 0.26170 1.96623 0.58601 -1.44302 2.80818 2.37747 0.34844 -1.68354 1.50248 -2.56743 -0.41259 -0.34981 1.86346 -2.26489 0.26148 -1.41977 -2.37288 2.22905 1.96822 0.28697 0.00000 -0.00002 0.00006 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00015 0.00006 0.00001 -0.00022 0.00001 0.00000 0.00007 0.00000 -0.00049 -0.00001 0.00000 0.00009 -0.00000 0.00012 0.00001 -0.00010 0.00001 -0.00018 0.00006 0.00003 0.00000 -0.00000 0.00001 0.00023 -0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00000 0.00003 -0.00002 0.00011 0.00010 -0.00002 -0.00008 -0.00012 -0.00001 -0.00008 0.00014 -0.00004 -0.00005 0.00001 0.00038 -0.00001 -0.00021 -0.00010 0.00006 -0.00016 -0.00006 0.00001 0.00018 0.00012 0.00008 -0.00043 -0.00000 -0.00005 0.00013 0.00071 0.00001 -0.00057 -0.00022 0.00001 -0.00031 0.00000 -0.00015 -0.00003 -0.00027 0.00000 -0.00012 0.00016 -0.00002 -0.00007 0.00008 0.00016 0.00000 -0.00012 -0.00024 -0.00004 0.00026 0.00026 0.00010 0.00018 0.00000 -0.00029 -0.00012 0.00006 -0.00012 0.00007 -0.00012 0.00006 -0.00011 -0.00023 0.00012 -0.00001 0.00022 0.00026 0.00005 0.00009 0.00032 0.00029 0.00051 0.00048 0.00008 0.00010 0.00063 0.00014 0.00016 0.00070 0.00025 0.00025 0.00026 0.00027 -0.00011 -0.00005 -0.00046 -0.00019 -0.00013 -0.00054 -0.00008 0.00007 -0.00007 -0.00024 -0.00009 -0.00023 0.00009 -0.00010 0.00006 -0.00010 -0.00028 -0.00013 0.00031 0.00034 -0.00041 0.00028 0.00031 -0.00044 -0.00017 -0.00016 -0.00024 -0.00024 -0.00000 0.00000 -0.00002 -0.00004 0.00011 0.00006 0.00005 -0.00000 -0.00017 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00015 0.00000 0.00013 0.00000 -0.00015 -0.00015 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00000 0.00001 -0.00004 -0.00020 -0.00007 0.00001 -0.00010 -0.00003 0.00002 -0.00000 0.00025 -0.00005 0.00014 0.00001 -0.00004 -0.00002 -0.00004 0.00007 -0.00002 0.00014 -0.00004 -0.00004 -0.00010 0.00016 0.00006 -0.00008 -0.00004 0.00007 0.00001 0.00004 -0.00002 -0.00003 -0.00015 -0.00008 0.00002 -0.00000 0.00012 0.00002 -0.00009 0.00010 0.00003 -0.00011 -0.00000 0.00006 0.00010 -0.00008 -0.00004 0.00011 -0.00005 -0.00000 0.00004 -0.00006 -0.00003 -0.00014 0.00002 -0.00005 0.00016 -0.00010 0.00009 -0.00016 0.00012 -0.00013 0.00005 0.00001 -0.00028 -0.00032 0.00007 -0.00000 0.00028 0.00021 -0.00011 -0.00015 -0.00005 -0.00009 -0.00011 -0.00004 -0.00003 0.00016 0.00022 0.00024 -0.00030 -0.00026 -0.00018 -0.00013 -0.00005 -0.00009 -0.00020 -0.00007 -0.00011 -0.00022 -0.00002 0.00000 -0.00015 0.00004 0.00006 -0.00009 -0.00017 -0.00006 -0.00004 -0.00003 0.00008 0.00010 -0.00001 0.00007 -0.00005 -0.00002 0.00006 -0.00006 0.00010 0.00020 -0.00006 0.00004 0.00006 0.00017 -0.00003 -0.00006 0.00015 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00002 -0.00023 0.00000 0.00001 0.00007 0.00000 -0.00053 0.00000 0.00001 0.00009 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00033 -0.00009 0.00001 0.00000 0.00000 0.00002 0.00025 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00003 -0.00006 -0.00008 0.00003 -0.00001 -0.00018 -0.00015 0.00000 -0.00008 0.00039 -0.00010 0.00009 0.00002 0.00035 -0.00003 -0.00025 -0.00003 0.00005 -0.00002 -0.00009 -0.00003 0.00009 0.00027 0.00014 -0.00051 -0.00004 0.00002 0.00014 0.00075 -0.00001 -0.00060 -0.00037 -0.00007 -0.00029 -0.00000 -0.00003 -0.00000 -0.00035 0.00010 -0.00009 0.00005 -0.00002 -0.00002 0.00018 0.00008 -0.00004 -0.00002 -0.00028 -0.00004 0.00030 0.00020 0.00007 0.00004 0.00003 -0.00034 0.00004 -0.00003 -0.00002 -0.00009 -0.00000 -0.00007 -0.00006 -0.00022 -0.00017 -0.00032 0.00029 0.00026 0.00033 0.00030 0.00022 0.00014 0.00046 0.00039 -0.00003 0.00006 0.00061 0.00030 0.00038 0.00093 -0.00006 -0.00001 0.00009 0.00014 -0.00017 -0.00013 -0.00066 -0.00027 -0.00024 -0.00076 -0.00009 0.00007 -0.00022 -0.00020 -0.00003 -0.00032 -0.00008 -0.00016 0.00002 -0.00013 -0.00020 -0.00002 0.00030 0.00041 -0.00046 0.00026 0.00037 -0.00050 -0.00006 0.00004 -0.00030 -0.00020 0.00006 0.00017 2.64813 2.63046 2.69195 2.82104 1.95441 1.92592 2.83042 2.94681 1.84914 3.49292 1.83106 1.83217 1.87838 1.82635 3.23631 1.86711 1.82654 3.24833 1.86114 3.38270 1.84914 3.27659 1.84876 3.34955 3.47477 1.87166 1.82310 1.82402 1.86525 3.42981 1.83183 1.85304 1.94915 1.90680 1.88994 1.90982 1.88664 1.92135 2.01088 2.02866 1.91015 1.78471 1.94801 1.85740 1.85436 1.88779 1.84094 1.67903 1.80020 1.76793 1.82339 1.74285 1.81213 1.82957 1.77869 1.71714 1.45307 2.03321 2.12766 1.70812 2.22174 1.87079 2.14374 1.68150 1.91451 1.85371 2.07075 1.68408 1.63264 1.92193 1.80949 3.14482 3.12890 2.94694 2.92738 3.02840 2.93450 3.04918 2.98867 2.95428 2.96410 3.11393 3.12150 3.25021 3.16670 3.11530 3.11396 3.33354 3.03183 3.02271 3.18790 3.08299 -0.93199 0.96854 -3.04644 -1.11667 1.15153 0.31782 2.29582 2.62774 -1.67745 1.81372 -0.16069 -0.51830 -2.49271 0.41122 -1.40031 -1.60314 2.86851 -1.21668 0.43802 2.80045 0.75693 2.41163 -1.50912 -0.46394 -2.28640 1.23425 -0.58821 -1.83793 -0.38533 1.91911 0.02069 1.47329 -2.50546 2.75811 -1.56797 0.13628 -1.69545 0.26166 1.96591 0.58593 -1.44318 2.80820 2.37734 0.34824 -1.68357 1.50278 -2.56702 -0.41305 -0.34955 1.86383 -2.26539 0.26142 -1.41972 -2.37319 2.22886 1.96829 0.28714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.001008 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.115800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 31 30 31 1.4014 1.392 1.4244 1.4928 1.0342 1.0191 1.4978 1.5593 0.9785 1.8485 0.969 0.9695 0.994 0.9665 1.7129 0.988 0.9666 1.7189 0.9849 1.7901 0.9785 1.7339 0.9783 1.7727 1.8388 0.9904 0.9647 0.9652 0.987 1.8148 0.9694 0.9806 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 31 28 31 31 30 31 31 111.6776 109.2532 108.2823 109.4252 108.0947 110.0886 115.2197 116.2319 109.4441 102.2668 111.6215 106.4211 106.2519 108.1399 105.4835 96.1962 103.143 101.2751 104.4745 99.8721 103.8291 104.8239 101.9127 98.39 83.2565 116.4895 121.8902 97.8597 127.3256 107.1907 122.8258 96.3349 109.6504 106.2106 118.6797 96.512 93.5473 110.135 103.6763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 6 7 8 12 14 18 22 24 28 31 6 7 8 12 14 18 22 24 28 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 8 10 1 1 4 1 1 1 1 1 8 10 1 1 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.273 168.8675 167.7207 173.5199 168.1315 174.706 171.2391 169.2572 169.8256 178.4171 178.8496 186.2398 181.4406 178.4764 178.4054 190.9938 173.7087 173.187 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 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 31 27 28 31 14 24 25 14 24 25 8 27 31 8 27 31 18 30 18 30 18 176.6401 -53.3976 55.4947 -174.5429 -63.9803 65.9821 18.2133 131.5533 150.5678 -96.0922 103.9022 -9.2216 -29.7155 -142.8393 23.5489 -80.2402 -91.8798 164.331 -69.7091 25.0932 160.4191 43.352 138.1543 -86.5198 -26.5785 -131.0004 70.7123 -33.7096 -105.2958 -22.0701 109.9948 1.201 84.4267 -143.5084 158.0333 -89.8418 7.8209 -97.1307 14.9943 112.6569 33.5757 -82.679 160.8968 136.2189 19.9642 -96.46 86.086 -147.103 -23.6398 -20.0428 106.7683 -129.7685 14.9819 -81.3466 -135.9561 127.7154 112.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0328052362 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.823,-1.75,-1.1578;2.1903,-1.6595,-1.3799;.3225,-2.9595,-1.6116;.5516,-1.5958,.2043;.1588,-.6624,-1.9557;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5973,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.897,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; 0.000000 1.388259 0.000000 1.385416 2.287455 0.000000 1.397431 2.280217 2.282528 0.000000 1.503524 2.335179 2.328483 2.385634 0.000000 2.177389 3.279810 2.587073 2.793252 1.043458 0.000000 2.161681 2.655272 3.262589 2.705621 1.026317 1.680767 0.000000 5.054508 5.702064 6.151981 4.351093 4.497550 4.446592 3.814028 0.000000 3.422035 2.589083 4.706502 3.515608 3.694759 4.652173 3.178770 4.927876 0.000000 3.656428 4.717560 4.138955 2.448191 4.049588 3.866256 4.191992 3.679578 5.385454 0.000000 3.461818 3.634998 4.700837 3.655943 2.535842 3.031145 1.509767 3.128021 2.946162 4.773313 0.000000 3.469263 3.346114 4.817493 3.533673 2.946621 3.642178 2.009229 3.354417 2.049432 4.840854 1.002823 0.000000 3.455503 4.677419 3.508706 3.807800 2.496478 1.453345 2.972393 4.747785 6.027401 4.083877 4.055610 4.805174 0.000000 3.803278 5.052385 4.059235 3.814622 2.910167 1.959347 3.144458 4.004810 6.084616 3.563186 3.961737 4.708119 0.991928 0.000000 4.088195 4.106959 5.251191 4.495083 3.017899 3.505419 2.053978 3.844712 3.337922 5.708446 0.964381 1.573558 4.480475 4.492371 0.000000 3.533085 4.840179 3.242869 3.839363 2.936759 1.963781 3.613128 5.373903 6.486762 4.007732 4.829458 5.484682 0.963835 1.556392 5.315172 0.000000 3.898795 3.333991 5.257964 3.772832 3.961033 4.811260 3.252919 4.247420 0.962995 5.265969 2.613109 1.613535 6.084979 6.000609 3.052913 6.625879 0.000000 3.882780 3.500706 5.222624 3.408753 4.155937 4.919680 3.537267 3.914072 1.542715 4.630415 3.031360 2.113810 6.115084 5.925271 3.679188 6.576803 0.989238 0.000000 5.084990 5.772387 6.138093 4.620941 4.254198 4.103477 3.533929 0.976960 5.136188 4.156633 2.810396 3.304565 4.294803 3.580510 3.377035 5.035479 4.500708 4.365620 0.000000 4.457613 5.014959 5.590165 4.184241 3.551618 3.568991 2.715874 1.536047 4.335326 4.263978 1.842403 2.406955 4.035207 3.511871 2.418922 4.831517 3.749582 3.772071 0.975127 0.000000 4.477594 5.542778 5.001675 3.315611 4.650461 4.357337 4.668277 3.335839 5.962445 0.962896 5.048021 5.184416 4.360305 3.653908 5.969407 4.358377 5.705829 5.051142 3.854518 4.179837 0.000000 4.421750 5.582849 4.930828 3.484283 4.291583 3.832584 4.293366 3.017751 6.070161 1.530614 4.685699 5.005549 3.625753 2.817016 5.545861 3.716014 5.793238 5.273085 3.313352 3.684106 0.979092 0.000000 4.677786 5.861045 5.187684 4.215084 3.962843 3.256800 3.871241 2.929737 6.349445 3.103219 4.188776 4.833919 2.654383 1.666540 4.843699 3.073828 6.039429 5.785518 2.655234 3.031040 2.762828 1.795693 0.000000 4.706830 5.730709 5.453964 4.240044 3.894038 3.377964 3.546360 2.053080 5.828880 3.363327 3.522345 4.160434 3.106600 2.207460 4.162617 3.715945 5.405907 5.193935 1.663836 2.118857 3.014839 2.176224 0.995949 0.000000 5.609008 6.807122 6.040285 5.160380 4.837526 4.059299 4.740808 3.455173 7.264120 3.848771 4.970778 5.663879 3.215634 2.251903 5.545563 3.586115 6.910746 6.660612 3.111387 3.650529 3.352652 2.395182 0.963036 1.566319 0.000000 5.128329 5.693094 6.196893 4.033757 5.106290 5.196760 4.591412 1.826190 4.873816 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4.529635 0.000000 5.993065 6.503568 7.039159 4.820103 6.013148 5.991792 5.570272 2.506594 5.874060 3.728061 5.193522 5.114470 6.289956 5.601620 6.044160 6.420995 5.358783 4.545423 3.469513 3.953554 3.259947 3.574382 4.497495 4.015128 4.966228 0.965228 0.000000 4.655133 5.379226 5.606650 3.487306 4.669604 4.555194 4.385832 2.189481 5.171912 2.189049 4.376208 4.432190 4.819662 4.202967 5.291040 4.892399 4.870661 4.118321 3.017998 3.333526 1.772680 2.146063 3.371511 3.073179 4.019885 0.987039 1.561362 0.000000 3.880838 3.791004 5.045374 2.900032 4.493117 5.009749 4.157415 3.798442 3.023225 3.467944 4.072114 3.467252 6.019450 5.812262 4.952415 6.141369 2.761074 1.790063 4.493181 4.167851 3.902527 4.490304 5.647741 5.197448 6.505720 2.784828 3.390277 3.007123 0.000000 3.029072 3.110149 4.119497 1.964056 3.800286 4.293888 3.651410 3.956943 2.888242 2.795989 3.924845 3.436072 5.315124 5.214038 4.834374 5.360300 2.915153 2.087751 4.562795 4.179257 3.407847 4.029505 5.284724 4.973897 6.188043 3.058410 3.765747 2.972550 0.969358 0.000000 4.242124 4.394762 5.419012 3.160484 4.613925 4.968329 4.201793 2.994473 3.646675 3.157715 3.982880 3.545117 5.797997 5.438131 4.894782 5.949409 3.248482 2.318270 3.794641 3.650003 3.374320 3.902444 5.015773 4.521666 5.811523 1.814846 2.430369 2.161995 0.980596 1.533203 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:-1.9555,-.7835,-.3205;-2.9014,.1643,.0926;-2.5623,-1.9145,-.8595;-1.0972,-.1969,-1.2943;-1.164,-1.2061,.8726;-.466,-1.949,.6978;-.7349,-.4585,1.4163;2.5766,1.3244,.608;-2.3237,1.9884,.8884;.7574,-.6291,-1.7273;-.0866,.7084,2.2223;-.6101,1.4948,1.9135;.5466,-3.032,.4857;1.4283,-2.5865,.4672;-.255,.6231,3.1702;.4207,-3.3919,-.4025;-1.6253,2.6204,1.1158;-1.1465,2.7413,.2637;2.6107,.8336,1.4539;1.6852,.829,1.7715;1.7007,-.615,-1.9509;2.1404,-1.0791,-1.2103;2.8645,-1.6459,.3821;2.8512,-.7755,.8544;3.7366,-2.0335,.523;2.2844,1.9329,-1.1128;2.9667,2.3724,-1.6353;2.1538,1.0442,-1.5219;-.4034,2.6181,-1.3602;-.7404,1.7221,-1.5125;.5655,2.4908,-1.2792; 0.5058169 0.4227133 0.3352338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 2.52706203e+00 -1.68122114e+00 8.52074456e-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 -0.003526364 0.006711955 -0.003088393 0.010385543 0.001803861 -0.001095429 -0.004701797 -0.009296159 -0.003436590 -0.002766857 0.002164415 0.009139107 -0.000769095 0.001130981 -0.001304798 0.004217311 -0.000327961 0.000852965 -0.000252073 -0.003056785 0.000049418 0.001152168 -0.000618071 0.002733551 0.001423424 -0.002856299 -0.002130055 0.002938477 -0.003272909 -0.001844404 -0.000798254 0.002113335 0.000729447 -0.000819191 0.000296073 -0.000603226 -0.001749742 0.000330515 -0.001733902 -0.000517293 0.000561443 0.000934733 0.000271928 0.001387928 -0.001476367 -0.001401283 -0.002653417 -0.000220016 0.001362794 0.002330815 0.000528272 0.000141714 -0.000182251 0.001119071 -0.001426339 0.002282131 -0.000718005 0.002614968 -0.000833428 -0.002053964 -0.000689724 -0.000132781 0.002563496 -0.001709813 0.001152227 -0.002563345 0.000197430 -0.000726436 0.000836275 -0.000510383 0.000297937 -0.000012529 -0.002509283 0.000622448 -0.000001449 0.000846146 0.001125285 -0.001037853 -0.000257598 0.001385676 0.002394385 -0.000699976 -0.000383509 0.000228083 0.002205735 0.001248909 0.001332508 -0.000465831 -0.003584802 -0.000619000 -0.002186743 0.000978873 0.000498015 0.010385543 0.002529597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04359246556 -1013.04359286307 -0.000000397515 -1013.04359286149 0.000000001581 -1013.04359286870 -0.000000007210 -1013.04359286873 -0.000000000031 -1013.04359287 5 1.009739521152e+03 -4.590229695550e+03 1.472132569934e+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) PT40075.900S Fri Sep 30 00:33:33 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 0.974465 -0.423419 -0.424210 -0.420543 -0.957932 0.592863 0.590574 0.375390 0.304752 0.312547 -0.833041 0.484671 -0.749643 0.457936 0.341171 0.322408 -0.737594 0.432690 -0.751989 0.387933 -0.685748 0.384950 -0.782192 0.442630 0.346304 -0.775217 0.341102 0.437306 -0.695197 0.302877 0.404153 -0.00000 -24.65967 -24.65555 -24.65149 -19.16863 -19.14235 -19.13922 -19.13188 -19.13074 -19.12395 -19.12368 -19.12051 -19.11662 -6.87559 -1.21313 -1.16985 -1.16781 -1.06919 -1.03327 -1.03129 -1.02363 -1.01803 -1.01230 -1.00884 -1.00096 -0.99709 -0.60005 -0.58804 -0.55346 -0.54736 -0.54514 -0.54266 -0.54092 -0.53402 -0.52987 -0.52541 -0.52158 -0.51304 -0.50431 -0.44702 -0.44354 -0.43590 -0.42983 -0.42226 -0.41967 -0.40976 -0.40578 -0.40028 -0.39748 -0.39331 -0.38590 -0.38023 -0.37726 -0.37021 -0.34431 -0.33781 -0.33292 -0.33046 -0.32488 -0.32356 -0.31945 -0.31802 -0.00552 0.02125 0.02417 0.02975 0.05578 0.05972 0.07048 0.08282 0.09378 0.09955 0.11067 0.11245 0.12256 0.12646 0.13202 0.13755 0.14361 0.15453 0.15886 0.16472 0.16996 0.17084 0.18030 0.18386 0.18798 0.19194 0.20118 0.20465 0.20666 0.21495 0.22166 0.22375 0.22979 0.23355 0.23667 0.23967 0.24380 0.24870 0.25368 0.25979 0.26436 0.26795 0.27124 0.27719 0.27933 0.28709 0.28733 0.29089 0.29836 0.29913 0.30396 0.30918 0.31010 0.31409 0.31888 0.33384 0.33991 0.35304 0.35889 0.37420 0.38189 0.38363 0.42179 0.42423 0.42899 0.43971 0.45994 0.46339 0.46910 0.48003 0.49364 0.49789 0.50733 0.51907 0.53041 0.54523 0.54827 0.55426 0.56287 0.57581 0.57633 0.58358 0.59698 0.60522 0.60637 0.62054 0.63485 0.64177 0.65179 0.66244 0.67588 0.68844 0.69415 0.70378 0.71615 0.77847 0.94217 0.95187 0.95533 0.96579 0.97180 0.98466 0.98711 1.00170 1.00631 1.02053 1.02326 1.03030 1.03926 1.04705 1.05191 1.05598 1.06633 1.07723 1.08411 1.08841 1.09777 1.10160 1.11069 1.12334 1.12741 1.13543 1.15755 1.17322 1.19442 1.23866 1.25550 1.25595 1.26627 1.27255 1.28059 1.30026 1.30219 1.31222 1.31503 1.33362 1.34225 1.34701 1.36189 1.36624 1.37225 1.38205 1.38839 1.39429 1.40822 1.42288 1.42773 1.43418 1.44270 1.45623 1.46313 1.46618 1.48610 1.49781 1.50327 1.51207 1.52679 1.53353 1.53960 1.54460 1.54821 1.56684 1.60035 1.61425 1.62446 1.63186 1.64863 1.66992 1.67293 1.69093 1.69523 1.72281 1.73077 1.75338 1.76574 1.79032 1.79766 1.82202 1.84481 1.86275 1.88727 1.96059 2.00290 2.01580 2.03636 2.04280 2.05370 2.09245 2.11169 2.12255 2.17078 2.18561 2.21350 2.26522 2.28428 2.29938 2.31610 2.34805 2.36297 2.37348 2.38765 2.40979 2.41876 2.43626 2.46449 2.48326 2.54310 2.57782 2.63228 2.65102 2.66531 2.69881 2.70691 2.71201 2.72327 2.73437 2.74642 2.78129 2.80310 2.82977 2.83491 2.85211 2.88039 2.91002 3.06896 3.08633 3.09224 3.09677 3.10143 3.10585 3.12239 3.13285 3.14552 3.14748 3.15173 3.15673 3.16581 3.17428 3.19684 3.21033 3.21608 3.26412 3.29370 3.30231 3.30855 3.31745 3.34127 3.35133 3.36505 3.37017 3.46608 3.61305 3.67968 3.69991 3.70214 3.71457 3.72560 3.74157 3.75591 3.77586 3.79888 3.79977 3.81030 3.81752 3.83044 3.83285 3.88092 3.89372 3.91655 3.91978 3.92702 3.93268 3.93393 3.93945 3.94698 3.95601 3.95883 3.97112 4.08152 4.23829 4.25214 4.39060 4.64198 4.65226 4.99453 5.01310 5.02248 5.02914 5.03533 5.06067 5.06279 5.07241 5.10895 5.36871 5.37596 5.40561 5.41538 5.44909 5.45170 5.48592 5.49844 5.54393 5.64148 5.64953 5.65808 5.67710 5.67917 5.68839 5.70475 5.73849 5.78890 6.32037 6.32508 6.34969 6.40010 6.42127 6.44195 6.51157 6.61416 6.65464 14.54804 49.88025 49.89324 49.91681 49.91913 49.92787 49.93518 49.94160 49.95381 49.97118 66.82732 66.84029 66.84341 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 0.967848 -0.419583 -0.403078 -0.438783 -0.903304 0.603860 0.574649 0.370284 0.311025 0.343406 -0.795811 0.446669 -0.747545 0.445745 0.344925 0.320448 -0.702161 0.385308 -0.745554 0.387471 -0.715942 0.381711 -0.790047 0.421115 0.361220 -0.755927 0.348943 0.405424 -0.690177 0.301565 0.386298 -0.00000 3.23515706e+00 -1.23223589e+00 1.20692162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2229 -3.1320 3.0677 9.3186 -86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112 1.1810 -6.5016 5.3206 -5.0310 -9.7845 -2.1112 99.0452 -60.0138 53.2461 62.9743 -6.3389 -16.2584 -11.5724 3.3237 -23.3798 -18.3953 -1719.5833 -1694.5776 -735.4544 -127.2442 -85.5345 63.2855 49.7867 -24.8923 -1.0585 -514.2023 -483.3291 -446.3082 -118.3927 -36.5463 30.7029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0435929 8.289E-9 1.705E-5 2.773563,-7.6519141,4.8783512,0.7082932,-5.3078461,-3.9458572 C01 [X(B1F3H18O9)] -3.1018014 1.9382703 -0.2514802 0.000020847 -0.000059961 -0.000044732 0.000002599 0.000000471 0.000003044 0.000002151 0.000012383 0.000009864 -0.000013015 0.000008166 0.000057702 -0.000010176 0.000055447 -0.000044444 -0.000027697 -0.000016884 0.000018760 0.000007509 -0.000010792 0.000006718 -0.000000293 -0.000004546 0.000009543 0.000006765 0.000009377 0.000000550 0.000004442 -0.000004664 -0.000004212 0.000002504 0.000018376 -0.000004620 -0.000012891 -0.000007754 -0.000004976 0.000037839 -0.000017215 -0.000011766 0.000006886 -0.000004314 0.000018019 -0.000008799 -0.000005624 -0.000006602 -0.000025928 -0.000004512 0.000015750 -0.000012894 -0.000014625 -0.000013577 -0.000002475 0.000006575 -0.000003536 -0.000000451 0.000009760 -0.000015296 0.000005331 0.000003608 0.000002077 0.000010894 0.000011432 0.000016589 -0.000007295 0.000005297 0.000001724 0.000007367 -0.000004061 -0.000005069 -0.000023062 -0.000016479 -0.000003556 -0.000000575 0.000002330 0.000026595 0.000000006 0.000033587 -0.000027145 0.000012238 -0.000004605 0.000009679 -0.000001712 -0.000012695 0.000000349 0.000017091 0.000009004 0.000001601 0.000002938 0.000001562 -0.000013670 -0.000000143 0.000001356 0.000004638 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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 9Agua-BF3 CONF26 water 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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; Optimization 9Agua-BF3 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/water/CONF26/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 12 13 13 14 17 18 19 19 21 21 22 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 23 18 29 20 24 22 28 23 24 25 27 28 31 30 31 1.4014 1.392 1.4244 1.4928 1.0342 1.0191 1.4978 1.5593 0.9785 1.8485 0.969 0.9695 0.994 0.9665 1.7129 0.988 0.9666 1.7189 0.9849 1.7901 0.9785 1.7339 0.9783 1.7727 1.8388 0.9904 0.9647 0.9652 0.987 1.8148 0.9694 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 22 14 14 14 22 22 24 8 8 8 27 27 28 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 24 22 28 28 22 24 25 24 25 25 27 28 31 28 31 31 30 31 31 111.6776 109.2532 108.2823 109.4252 108.0947 110.0886 115.2197 116.2319 109.4441 102.2668 111.6215 106.4211 106.2519 108.1399 105.4835 96.1962 103.143 101.2751 104.4745 99.8721 103.8291 104.8239 101.9127 98.39 83.2565 116.4895 121.8902 97.8597 127.3256 107.1907 122.8258 96.3349 109.6504 106.2106 118.6797 96.512 93.5473 110.135 103.6763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 17 21 19 21 26 5 5 19 11 13 17 21 19 21 26 6 7 8 12 14 18 22 24 28 31 6 7 8 12 14 18 22 24 28 31 13 11 26 17 23 29 23 23 26 29 13 11 26 17 23 29 23 23 26 29 8 10 1 1 4 1 1 1 1 1 8 10 1 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.273 168.8675 167.7207 173.5199 168.1315 174.706 171.2391 169.2572 169.8256 178.4171 178.8496 186.2398 181.4406 178.4764 178.4054 190.9938 173.7087 173.187 182.6728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 16 16 16 9 9 12 12 8 8 8 20 20 20 20 20 20 24 24 24 10 10 10 28 28 28 10 10 10 22 22 22 8 8 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 23 23 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 22 24 25 22 24 25 30 31 30 31 14 22 25 14 22 25 27 28 31 27 28 31 14 24 25 14 24 25 8 27 31 8 27 31 18 30 18 30 18 30 176.6401 -53.3976 55.4947 -174.5429 -63.9803 65.9821 18.2133 131.5533 150.5678 -96.0922 103.9022 -9.2216 -29.7155 -142.8393 23.5489 -80.2402 -91.8798 164.331 -69.7091 25.0932 160.4191 43.352 138.1543 -86.5198 -26.5785 -131.0004 70.7123 -33.7096 -105.2958 -22.0701 109.9948 1.201 84.4267 -143.5084 158.0333 -89.8418 7.8209 -97.1307 14.9943 112.6569 33.5757 -82.679 160.8968 136.2189 19.9642 -96.46 86.086 -147.103 -23.6398 -20.0428 106.7683 -129.7685 14.9819 -81.3466 -135.9561 127.7154 112.7709 16.4424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00105 0.00148 0.00158 0.00208 0.00282 0.00293 0.00314 0.00411 0.00429 0.00472 0.00535 0.00591 0.00668 0.00745 0.00806 0.00831 0.00876 0.00967 0.00978 0.01079 0.01168 0.01175 0.01195 0.01220 0.01311 0.01359 0.01403 0.01562 0.01622 0.01664 0.01677 0.01756 0.01810 0.01998 0.02049 0.02096 0.02178 0.02251 0.02555 0.02879 0.02956 0.03022 0.03480 0.03648 0.04221 0.04396 0.04548 0.05331 0.05534 0.05678 0.06365 0.06645 0.06927 0.07384 0.08362 0.09066 0.09809 0.10002 0.14292 0.15627 0.19167 0.20590 0.26982 0.29083 0.31805 0.34365 0.35475 0.39235 0.40443 0.41019 0.42360 0.43761 0.44710 0.44940 0.45626 0.46529 0.47378 0.49990 0.50457 0.50694 0.51013 0.52243 0.52461 0.52634 0.52853 0.62884 Angle between quadratic step and forces= 70.73 degrees. 1 2 3 0.00131300 0.00000258 0.00000000 0.00000245 0.00000106 0.00000106 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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64817 2.63052 2.69180 2.82104 1.95442 1.92591 2.83044 2.94674 1.84912 3.49315 1.83105 1.83216 1.87832 1.82634 3.23685 1.86711 1.82653 3.24823 1.86114 3.38273 1.84913 3.27656 1.84875 3.34988 3.47486 1.87165 1.82310 1.82402 1.86523 3.42956 1.83182 1.85306 1.94914 1.90683 1.88988 1.90983 1.88661 1.92141 2.01096 2.02863 1.91016 1.78489 1.94816 1.85740 1.85445 1.88740 1.84103 1.67894 1.80018 1.76758 1.82342 1.74310 1.81216 1.82952 1.77871 1.71723 1.45310 2.03312 2.12739 1.70797 2.22225 1.87083 2.14372 1.68136 1.91376 1.85372 2.07135 1.68445 1.63271 1.92222 1.80949 3.14485 3.12890 2.94729 2.92728 3.02849 2.93445 3.04920 2.98869 2.95410 2.96402 3.11397 3.12151 3.25050 3.16674 3.11500 3.11376 3.33347 3.03179 3.02268 3.18824 3.08295 -0.93196 0.96857 -3.04635 -1.11667 1.15160 0.31788 2.29604 2.62790 -1.67712 1.81344 -0.16095 -0.51863 -2.49302 0.41101 -1.40046 -1.60361 2.86812 -1.21665 0.43796 2.79984 0.75664 2.41125 -1.51005 -0.46388 -2.28639 1.23416 -0.58834 -1.83776 -0.38520 1.91977 0.02096 1.47352 -2.50469 2.75820 -1.56803 0.13650 -1.69525 0.26170 1.96623 0.58601 -1.44302 2.80818 2.37747 0.34844 -1.68354 1.50248 -2.56743 -0.41259 -0.34981 1.86346 -2.26489 0.26148 -1.41977 -2.37288 2.22905 1.96822 0.28697 0.00000 -0.00002 0.00006 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00012 0.00028 0.00024 0.00019 -0.00010 -0.00068 0.00059 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00025 -0.00006 0.00002 0.00063 0.00002 -0.00041 0.00001 0.00099 0.00010 -0.00107 -0.00110 -0.00010 0.00001 0.00002 0.00011 0.00011 0.00003 0.00005 0.00009 -0.00003 0.00010 0.00001 -0.00001 -0.00014 -0.00053 -0.00005 0.00006 -0.00063 -0.00045 -0.00001 0.00021 0.00121 -0.00011 0.00065 0.00006 0.00032 -0.00019 -0.00043 0.00005 -0.00001 0.00082 -0.00010 -0.00006 0.00013 0.00269 0.00011 -0.00366 -0.00012 0.00242 0.00022 0.00233 -0.00011 -0.00388 -0.00152 -0.00031 -0.00144 0.00002 0.00022 0.00037 -0.00141 0.00038 -0.00012 0.00005 0.00031 -0.00006 0.00059 0.00062 -0.00032 0.00033 -0.00068 -0.00020 -0.00008 0.00012 -0.00027 0.00000 0.00006 -0.00046 0.00052 -0.00000 0.00036 -0.00015 0.00045 -0.00007 -0.00042 -0.00096 -0.00103 -0.00156 0.00068 0.00006 0.00102 0.00040 0.00051 0.00027 0.00131 0.00107 0.00043 0.00050 0.00412 0.00181 0.00187 0.00550 -0.00104 -0.00081 -0.00030 -0.00007 -0.00056 -0.00059 -0.00496 -0.00086 -0.00090 -0.00526 -0.00100 -0.00001 -0.00142 -0.00115 -0.00017 -0.00158 -0.00139 -0.00150 0.00037 -0.00051 -0.00062 0.00125 0.00121 0.00412 -0.00113 0.00107 0.00398 -0.00127 0.00079 0.00121 -0.00135 -0.00093 0.00084 0.00126 -0.00007 -0.00012 0.00028 0.00024 0.00019 -0.00010 -0.00068 0.00059 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00025 -0.00006 0.00002 0.00063 0.00002 -0.00041 0.00001 0.00099 0.00010 -0.00107 -0.00110 -0.00010 0.00001 0.00002 0.00011 0.00011 0.00003 0.00005 0.00009 -0.00003 0.00010 0.00001 -0.00001 -0.00014 -0.00053 -0.00005 0.00006 -0.00063 -0.00045 -0.00001 0.00020 0.00121 -0.00011 0.00065 0.00006 0.00032 -0.00019 -0.00043 0.00005 -0.00001 0.00082 -0.00010 -0.00006 0.00013 0.00269 0.00011 -0.00366 -0.00013 0.00243 0.00022 0.00233 -0.00012 -0.00388 -0.00152 -0.00031 -0.00144 0.00002 0.00022 0.00037 -0.00141 0.00038 -0.00012 0.00005 0.00031 -0.00006 0.00059 0.00062 -0.00032 0.00033 -0.00068 -0.00020 -0.00008 0.00012 -0.00027 0.00000 0.00006 -0.00045 0.00052 -0.00000 0.00036 -0.00015 0.00045 -0.00007 -0.00042 -0.00096 -0.00103 -0.00156 0.00068 0.00006 0.00102 0.00040 0.00051 0.00027 0.00131 0.00107 0.00043 0.00049 0.00413 0.00181 0.00187 0.00550 -0.00104 -0.00081 -0.00030 -0.00007 -0.00056 -0.00059 -0.00496 -0.00086 -0.00090 -0.00526 -0.00099 -0.00001 -0.00142 -0.00115 -0.00017 -0.00158 -0.00139 -0.00150 0.00037 -0.00051 -0.00062 0.00125 0.00121 0.00412 -0.00113 0.00107 0.00398 -0.00127 0.00079 0.00121 -0.00135 -0.00093 0.00084 0.00125 2.64810 2.63039 2.69207 2.82127 1.95460 1.92581 2.82976 2.94732 1.84912 3.49314 1.83102 1.83217 1.87832 1.82634 3.23659 1.86705 1.82654 3.24887 1.86116 3.38232 1.84914 3.27755 1.84885 3.34881 3.47376 1.87155 1.82311 1.82404 1.86534 3.42967 1.83185 1.85311 1.94923 1.90679 1.88998 1.90984 1.88659 1.92126 2.01043 2.02858 1.91022 1.78426 1.94771 1.85738 1.85465 1.88861 1.84092 1.67959 1.80024 1.76791 1.82323 1.74266 1.81221 1.82952 1.77954 1.71713 1.45304 2.03326 2.13008 1.70808 2.21859 1.87070 2.14614 1.68158 1.91609 1.85360 2.06747 1.68293 1.63240 1.92078 1.80951 3.14507 3.12927 2.94588 2.92765 3.02837 2.93450 3.04951 2.98863 2.95468 2.96464 3.11365 3.12185 3.24981 3.16654 3.11492 3.11388 3.33320 3.03179 3.02274 3.18779 3.08347 -0.93196 0.96893 -3.04650 -1.11622 1.15154 0.31746 2.29508 2.62688 -1.67869 1.81412 -0.16089 -0.51761 -2.49261 0.41152 -1.40018 -1.60230 2.86919 -1.21622 0.43845 2.80397 0.75845 2.41312 -1.50455 -0.46492 -2.28719 1.23386 -0.58842 -1.83832 -0.38579 1.91481 0.02010 1.47263 -2.50995 2.75721 -1.56805 0.13508 -1.69640 0.26153 1.96465 0.58462 -1.44452 2.80855 2.37696 0.34782 -1.68229 1.50369 -2.56331 -0.41372 -0.34875 1.86744 -2.26615 0.26228 -1.41855 -2.37423 2.22813 1.96906 0.28823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.007272 0.001313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738197e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.3367202019 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) -0.0345596956 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.401351 0.000000 1.392009 2.311403 0.000000 1.424437 2.304176 2.299041 0.000000 1.492828 2.346236 2.336033 2.391298 0.000000 2.147994 3.280748 2.611667 2.727025 1.034232 0.000000 2.147590 2.614167 3.261665 2.747206 1.019149 1.676320 0.000000 5.083832 5.623165 6.249169 4.407965 4.523856 4.469943 3.846779 0.000000 3.046381 2.072271 4.282984 3.323254 3.398466 4.357742 2.964810 4.952991 0.000000 3.059890 4.162778 3.664190 1.952924 3.283962 3.019987 3.484025 3.546716 4.815201 0.000000 3.490697 3.571465 4.744065 3.769346 2.578335 3.086992 1.559346 3.174538 2.902206 4.254507 0.000000 3.462953 3.215013 4.808726 3.659197 2.947056 3.654900 2.019439 3.447934 2.056950 4.431349 0.993963 0.000000 3.459216 4.718017 3.567023 3.729358 2.531799 1.497803 3.021824 4.807724 5.796992 3.273518 4.172214 4.885586 0.000000 3.914221 5.143273 4.258703 3.897559 2.964759 2.011950 3.179368 4.078403 5.931599 3.016204 4.028774 4.785773 0.988032 0.000000 4.129826 4.084809 5.291594 4.616670 3.074266 3.573871 2.115707 3.882544 3.369018 5.155425 0.966459 1.570074 4.605326 4.521132 0.000000 3.529399 4.891632 3.360072 3.647879 2.985814 2.019678 3.639839 5.283208 6.176193 3.082463 4.894817 5.505133 0.966556 1.555740 5.416720 0.000000 3.709249 2.950879 5.034307 3.744974 3.861794 4.732585 3.219058 4.426423 0.968952 4.931494 2.692202 1.712865 6.087991 6.070924 3.176052 6.529823 0.000000 3.663353 3.122482 4.994204 3.326128 3.994093 4.759223 3.425861 3.998471 1.530626 4.353000 3.015423 2.136246 6.020567 5.920834 3.705320 6.365223 0.984871 0.000000 5.158890 5.717067 6.297930 4.729000 4.329767 4.216721 3.586648 0.978510 5.099200 3.961580 2.807403 3.319966 4.487895 3.750821 3.346990 5.108540 4.609860 4.378686 0.000000 4.497972 4.929282 5.700019 4.265421 3.614927 3.673928 2.764177 1.547134 4.265613 3.902382 1.832190 2.394137 4.225802 3.665064 2.400632 4.913382 3.820794 3.734867 0.978518 0.000000 4.006809 5.095388 4.588412 2.904196 4.065476 3.672860 4.158681 3.328136 5.570910 0.969536 4.728791 4.972431 3.620862 3.131784 5.619877 3.427356 5.561914 4.927089 3.810373 3.992700 0.000000 4.201860 5.353841 4.789247 3.356700 3.908177 3.345331 3.943540 3.045187 5.808774 1.543521 4.465113 4.893718 3.038196 2.365068 5.274833 2.993165 5.768639 5.250893 3.313198 3.569189 0.978318 0.000000 4.946688 6.050320 5.573493 4.539263 4.082025 3.359141 3.928763 2.992795 6.354665 3.150113 4.199745 4.927713 2.702704 1.718892 4.759530 3.104186 6.236818 5.945600 2.713168 3.073525 2.803520 1.838818 0.000000 4.948199 5.878419 5.791422 4.532267 4.038250 3.522124 3.643628 2.132040 5.866797 3.327231 3.564154 4.272742 3.246387 2.335434 4.119104 3.785836 5.624851 5.357087 1.733882 2.185160 3.036254 2.204611 0.990435 0.000000 5.888508 7.005668 6.449991 5.481039 4.982295 4.207144 4.824231 3.553661 7.282628 3.989002 5.002223 5.768589 3.342875 2.374330 5.477044 3.700970 7.124631 6.834578 3.217843 3.736450 3.503876 2.542296 0.964742 1.573689 0.000000 5.097429 5.610168 6.193357 4.000591 5.068213 5.090431 4.607748 1.848497 5.024177 3.045196 4.271319 4.210563 5.497815 4.863599 5.148604 5.686090 4.552491 3.784120 2.811191 3.145942 2.745033 3.017017 3.921667 3.395093 4.529635 0.000000 5.993065 6.503568 7.039159 4.820103 6.013148 5.991792 5.570272 2.506594 5.874060 3.728061 5.193522 5.114470 6.289956 5.601620 6.044160 6.420995 5.358783 4.545423 3.469513 3.953554 3.259947 3.574382 4.497495 4.015128 4.966228 0.965228 0.000000 4.655133 5.379226 5.606650 3.487306 4.669604 4.555194 4.385832 2.189481 5.171912 2.189049 4.376208 4.432190 4.819662 4.202967 5.291040 4.892399 4.870661 4.118321 3.017998 3.333526 1.772680 2.146063 3.371511 3.073179 4.019885 0.987039 1.561362 0.000000 3.880838 3.791004 5.045374 2.900032 4.493117 5.009749 4.157415 3.798442 3.023225 3.467944 4.072114 3.467252 6.019450 5.812262 4.952415 6.141369 2.761074 1.790063 4.493181 4.167851 3.902527 4.490304 5.647741 5.197448 6.505720 2.784828 3.390277 3.007123 0.000000 3.029072 3.110149 4.119497 1.964056 3.800286 4.293888 3.651410 3.956943 2.888242 2.795989 3.924845 3.436072 5.315124 5.214038 4.834374 5.360300 2.915153 2.087751 4.562795 4.179257 3.407847 4.029505 5.284724 4.973897 6.188043 3.058410 3.765747 2.972550 0.969358 0.000000 4.242124 4.394762 5.419012 3.160484 4.613925 4.968329 4.201793 2.994473 3.646675 3.157715 3.982880 3.545117 5.797997 5.438131 4.894782 5.949409 3.248482 2.318270 3.794641 3.650003 3.374320 3.902444 5.015773 4.521666 5.811523 1.814846 2.430369 2.161995 0.980596 1.533203 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:-1.9555,-.7835,-.3205;-2.9014,.1643,.0926;-2.5623,-1.9145,-.8595;-1.0972,-.1969,-1.2943;-1.164,-1.2061,.8726;-.466,-1.949,.6978;-.7349,-.4585,1.4163;2.5766,1.3244,.608;-2.3237,1.9884,.8884;.7574,-.6291,-1.7273;-.0866,.7084,2.2223;-.6101,1.4948,1.9135;.5466,-3.032,.4857;1.4283,-2.5865,.4672;-.255,.6231,3.1702;.4207,-3.3919,-.4025;-1.6253,2.6204,1.1158;-1.1465,2.7413,.2637;2.6107,.8336,1.4539;1.6852,.829,1.7715;1.7007,-.615,-1.9509;2.1404,-1.0791,-1.2103;2.8645,-1.6459,.3821;2.8512,-.7755,.8544;3.7366,-2.0335,.523;2.2844,1.9329,-1.1128;2.9667,2.3724,-1.6353;2.1538,1.0442,-1.5219;-.4034,2.6181,-1.3602;-.7404,1.7221,-1.5125;.5655,2.4908,-1.2792; 0.5058169 0.4227133 0.3352338 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04359286875 -1013.04359287 1 1.009739521665e+03 -4.590229688408e+03 1.472132562279e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.42D+01 1.02D+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= 1.92D+00 1.23D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.40D-02 1.64D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.15D-04 1.05D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D-07 4.03D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-10 1.24D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D-13 3.46D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.61D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.154 -1.125 119.126 0.280 1.669 112.374 111.548 -0.164 111.061 -0.180 1.709 105.470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10893.400S Fri Sep 30 00:56:16 2022 -24.65967 -24.65555 -24.65149 -19.16863 -19.14235 -19.13922 -19.13188 -19.13074 -19.12395 -19.12368 -19.12051 -19.11661 -6.87559 -1.21313 -1.16985 -1.16781 -1.06919 -1.03327 -1.03129 -1.02363 -1.01803 -1.01230 -1.00884 -1.00096 -0.99709 -0.60005 -0.58804 -0.55346 -0.54736 -0.54514 -0.54266 -0.54092 -0.53402 -0.52987 -0.52541 -0.52158 -0.51304 -0.50431 -0.44702 -0.44354 -0.43590 -0.42983 -0.42226 -0.41967 -0.40976 -0.40578 -0.40028 -0.39748 -0.39331 -0.38590 -0.38023 -0.37726 -0.37021 -0.34431 -0.33781 -0.33292 -0.33046 -0.32488 -0.32356 -0.31945 -0.31802 -0.00552 0.02125 0.02417 0.02975 0.05578 0.05972 0.07048 0.08282 0.09378 0.09955 0.11067 0.11245 0.12256 0.12646 0.13202 0.13755 0.14361 0.15453 0.15886 0.16472 0.16996 0.17084 0.18030 0.18386 0.18798 0.19194 0.20118 0.20465 0.20666 0.21495 0.22166 0.22375 0.22979 0.23355 0.23667 0.23967 0.24380 0.24870 0.25368 0.25979 0.26436 0.26795 0.27124 0.27719 0.27933 0.28709 0.28733 0.29089 0.29836 0.29913 0.30396 0.30918 0.31010 0.31409 0.31888 0.33384 0.33991 0.35304 0.35889 0.37420 0.38189 0.38363 0.42179 0.42423 0.42899 0.43971 0.45994 0.46339 0.46910 0.48003 0.49364 0.49789 0.50733 0.51907 0.53041 0.54523 0.54827 0.55426 0.56287 0.57581 0.57633 0.58358 0.59698 0.60522 0.60637 0.62054 0.63485 0.64177 0.65179 0.66244 0.67588 0.68844 0.69415 0.70378 0.71615 0.77847 0.94217 0.95187 0.95533 0.96579 0.97180 0.98466 0.98711 1.00170 1.00631 1.02053 1.02326 1.03030 1.03926 1.04705 1.05191 1.05598 1.06633 1.07723 1.08411 1.08841 1.09777 1.10160 1.11069 1.12334 1.12741 1.13543 1.15755 1.17322 1.19442 1.23866 1.25550 1.25595 1.26627 1.27255 1.28059 1.30026 1.30219 1.31222 1.31503 1.33362 1.34225 1.34701 1.36189 1.36624 1.37225 1.38205 1.38839 1.39429 1.40822 1.42288 1.42773 1.43418 1.44270 1.45623 1.46313 1.46618 1.48610 1.49781 1.50327 1.51207 1.52679 1.53353 1.53960 1.54460 1.54821 1.56684 1.60035 1.61425 1.62446 1.63186 1.64863 1.66992 1.67293 1.69093 1.69523 1.72281 1.73077 1.75338 1.76574 1.79032 1.79766 1.82202 1.84481 1.86275 1.88727 1.96059 2.00290 2.01580 2.03636 2.04280 2.05370 2.09245 2.11169 2.12255 2.17078 2.18561 2.21350 2.26522 2.28428 2.29938 2.31610 2.34805 2.36297 2.37348 2.38765 2.40979 2.41876 2.43626 2.46449 2.48326 2.54310 2.57782 2.63228 2.65102 2.66531 2.69881 2.70691 2.71201 2.72327 2.73437 2.74642 2.78129 2.80310 2.82977 2.83491 2.85211 2.88039 2.91002 3.06896 3.08633 3.09224 3.09677 3.10143 3.10585 3.12239 3.13285 3.14552 3.14748 3.15173 3.15673 3.16581 3.17428 3.19684 3.21033 3.21608 3.26412 3.29370 3.30231 3.30855 3.31745 3.34127 3.35133 3.36505 3.37018 3.46608 3.61305 3.67968 3.69991 3.70214 3.71457 3.72560 3.74157 3.75591 3.77586 3.79888 3.79977 3.81030 3.81752 3.83044 3.83285 3.88092 3.89372 3.91655 3.91978 3.92702 3.93268 3.93393 3.93945 3.94698 3.95601 3.95883 3.97112 4.08152 4.23829 4.25214 4.39060 4.64198 4.65226 4.99453 5.01310 5.02248 5.02914 5.03533 5.06067 5.06279 5.07241 5.10895 5.36871 5.37596 5.40561 5.41538 5.44909 5.45170 5.48592 5.49844 5.54393 5.64148 5.64953 5.65808 5.67710 5.67917 5.68839 5.70475 5.73849 5.78890 6.32037 6.32508 6.34969 6.40010 6.42127 6.44195 6.51157 6.61416 6.65464 14.54804 49.88025 49.89324 49.91681 49.91913 49.92787 49.93518 49.94160 49.95381 49.97118 66.82732 66.84029 66.84340 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 0.967849 -0.419584 -0.403078 -0.438783 -0.903304 0.603860 0.574649 0.370284 0.311024 0.343406 -0.795812 0.446669 -0.747546 0.445746 0.344925 0.320448 -0.702161 0.385308 -0.745553 0.387470 -0.715942 0.381711 -0.790047 0.421115 0.361220 -0.755927 0.348943 0.405424 -0.690177 0.301565 0.386298 -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 0.967849 -0.419584 -0.403078 -0.438783 0.275205 -0.004218 0.018648 -0.005829 0.012201 0.009175 -0.007712 -0.001560 -0.002315 -0.00000 3.23515853e+00 -1.23223591e+00 1.20692236e+00 1.18153986e+02 -1.12457408e+00 1.19125782e+02 2.80243662e-01 1.66938322e+00 1.12373771e+02 -10.4592 -0.0004 0.0005 0.0013 6.9679 12.5754 40.8869 45.3225 53.6636 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 40.1869 44.6599 53.5783 58.5979 59.8520 63.4812 73.0366 86.2442 90.7482 99.9584 112.8516 119.4270 127.8258 172.0564 178.1220 190.5172 191.1775 204.3917 222.5561 231.6644 239.1147 245.2396 261.2806 261.9784 273.9355 288.3481 339.1746 354.7106 373.6534 378.3498 390.6026 401.4696 446.9471 458.2353 475.8481 484.7655 487.8095 503.6388 504.4404 516.5167 524.4521 551.3190 567.2358 599.0594 615.0285 656.9336 682.7077 696.3964 740.6219 779.3491 785.1678 828.8279 905.5093 911.4937 932.2147 967.6096 986.9151 1042.6624 1101.1177 1329.2385 1599.4042 1600.3162 1616.7740 1627.7915 1637.6751 1651.6982 1652.2985 1674.4703 1740.9545 2453.7557 2752.6303 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0435929 5.006E-9 1.705E-5 0.2359002 0.2614195 -1012.7821734 -1012.7812292 -1012.8618917 2.7735597,-7.6519043,4.8783447,0.7082955,-5.3078483,-3.9458554 C01 [X(B1F3H18O9)] -3.1018025 1.9382716 -0.2514802 2.3206188 -0.0496267 0.0210337 -0.1003059 2.3657695 -0.0124048 0.0262355 -0.0089463 2.3773913 -1.3070461 -0.1344465 0.0619202 -0.1357736 -0.6832602 -0.0144269 0.062063 -0.0076898 -0.6094383 -0.6255042 -0.1560929 -0.0616719 -0.1272979 -1.2214753 -0.2203853 -0.0587591 -0.2063387 -0.6688148 -0.7483327 0.0207937 0.1624926 0.0379335 -0.6521477 -0.1105055 0.1381134 -0.1135858 -1.4143552 -1.5655987 -0.008773 -0.1960861 -0.0282112 -1.5073303 0.1433424 -0.1868301 0.135135 -0.8475318 1.7770213 0.1396785 0.0317867 0.1756318 0.3366027 0.0222326 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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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1095.3367202019 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) -0.0345596956 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.401351 0.000000 1.392009 2.311403 0.000000 1.424437 2.304176 2.299041 0.000000 1.492828 2.346236 2.336033 2.391298 0.000000 2.147994 3.280748 2.611667 2.727025 1.034232 0.000000 2.147590 2.614167 3.261665 2.747206 1.019149 1.676320 0.000000 5.083832 5.623165 6.249169 4.407965 4.523856 4.469943 3.846779 0.000000 3.046381 2.072271 4.282984 3.323254 3.398466 4.357742 2.964810 4.952991 0.000000 3.059890 4.162778 3.664190 1.952924 3.283962 3.019987 3.484025 3.546716 4.815201 0.000000 3.490697 3.571465 4.744065 3.769346 2.578335 3.086992 1.559346 3.174538 2.902206 4.254507 0.000000 3.462953 3.215013 4.808726 3.659197 2.947056 3.654900 2.019439 3.447934 2.056950 4.431349 0.993963 0.000000 3.459216 4.718017 3.567023 3.729358 2.531799 1.497803 3.021824 4.807724 5.796992 3.273518 4.172214 4.885586 0.000000 3.914221 5.143273 4.258703 3.897559 2.964759 2.011950 3.179368 4.078403 5.931599 3.016204 4.028774 4.785773 0.988032 0.000000 4.129826 4.084809 5.291594 4.616670 3.074266 3.573871 2.115707 3.882544 3.369018 5.155425 0.966459 1.570074 4.605326 4.521132 0.000000 3.529399 4.891632 3.360072 3.647879 2.985814 2.019678 3.639839 5.283208 6.176193 3.082463 4.894817 5.505133 0.966556 1.555740 5.416720 0.000000 3.709249 2.950879 5.034307 3.744974 3.861794 4.732585 3.219058 4.426423 0.968952 4.931494 2.692202 1.712865 6.087991 6.070924 3.176052 6.529823 0.000000 3.663353 3.122482 4.994204 3.326128 3.994093 4.759223 3.425861 3.998471 1.530626 4.353000 3.015423 2.136246 6.020567 5.920834 3.705320 6.365223 0.984871 0.000000 5.158890 5.717067 6.297930 4.729000 4.329767 4.216721 3.586648 0.978510 5.099200 3.961580 2.807403 3.319966 4.487895 3.750821 3.346990 5.108540 4.609860 4.378686 0.000000 4.497972 4.929282 5.700019 4.265421 3.614927 3.673928 2.764177 1.547134 4.265613 3.902382 1.832190 2.394137 4.225802 3.665064 2.400632 4.913382 3.820794 3.734867 0.978518 0.000000 4.006809 5.095388 4.588412 2.904196 4.065476 3.672860 4.158681 3.328136 5.570910 0.969536 4.728791 4.972431 3.620862 3.131784 5.619877 3.427356 5.561914 4.927089 3.810373 3.992700 0.000000 4.201860 5.353841 4.789247 3.356700 3.908177 3.345331 3.943540 3.045187 5.808774 1.543521 4.465113 4.893718 3.038196 2.365068 5.274833 2.993165 5.768639 5.250893 3.313198 3.569189 0.978318 0.000000 4.946688 6.050320 5.573493 4.539263 4.082025 3.359141 3.928763 2.992795 6.354665 3.150113 4.199745 4.927713 2.702704 1.718892 4.759530 3.104186 6.236818 5.945600 2.713168 3.073525 2.803520 1.838818 0.000000 4.948199 5.878419 5.791422 4.532267 4.038250 3.522124 3.643628 2.132040 5.866797 3.327231 3.564154 4.272742 3.246387 2.335434 4.119104 3.785836 5.624851 5.357087 1.733882 2.185160 3.036254 2.204611 0.990435 0.000000 5.888508 7.005668 6.449991 5.481039 4.982295 4.207144 4.824231 3.553661 7.282628 3.989002 5.002223 5.768589 3.342875 2.374330 5.477044 3.700970 7.124631 6.834578 3.217843 3.736450 3.503876 2.542296 0.964742 1.573689 0.000000 5.097429 5.610168 6.193357 4.000591 5.068213 5.090431 4.607748 1.848497 5.024177 3.045196 4.271319 4.210563 5.497815 4.863599 5.148604 5.686090 4.552491 3.784120 2.811191 3.145942 2.745033 3.017017 3.921667 3.395093 4.529635 0.000000 5.993065 6.503568 7.039159 4.820103 6.013148 5.991792 5.570272 2.506594 5.874060 3.728061 5.193522 5.114470 6.289956 5.601620 6.044160 6.420995 5.358783 4.545423 3.469513 3.953554 3.259947 3.574382 4.497495 4.015128 4.966228 0.965228 0.000000 4.655133 5.379226 5.606650 3.487306 4.669604 4.555194 4.385832 2.189481 5.171912 2.189049 4.376208 4.432190 4.819662 4.202967 5.291040 4.892399 4.870661 4.118321 3.017998 3.333526 1.772680 2.146063 3.371511 3.073179 4.019885 0.987039 1.561362 0.000000 3.880838 3.791004 5.045374 2.900032 4.493117 5.009749 4.157415 3.798442 3.023225 3.467944 4.072114 3.467252 6.019450 5.812262 4.952415 6.141369 2.761074 1.790063 4.493181 4.167851 3.902527 4.490304 5.647741 5.197448 6.505720 2.784828 3.390277 3.007123 0.000000 3.029072 3.110149 4.119497 1.964056 3.800286 4.293888 3.651410 3.956943 2.888242 2.795989 3.924845 3.436072 5.315124 5.214038 4.834374 5.360300 2.915153 2.087751 4.562795 4.179257 3.407847 4.029505 5.284724 4.973897 6.188043 3.058410 3.765747 2.972550 0.969358 0.000000 4.242124 4.394762 5.419012 3.160484 4.613925 4.968329 4.201793 2.994473 3.646675 3.157715 3.982880 3.545117 5.797997 5.438131 4.894782 5.949409 3.248482 2.318270 3.794641 3.650003 3.374320 3.902444 5.015773 4.521666 5.811523 1.814846 2.430369 2.161995 0.980596 1.533203 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:-1.9555,-.7835,-.3205;-2.9014,.1643,.0926;-2.5623,-1.9145,-.8595;-1.0972,-.1969,-1.2943;-1.164,-1.2061,.8726;-.466,-1.949,.6978;-.7349,-.4585,1.4163;2.5766,1.3244,.608;-2.3237,1.9884,.8884;.7574,-.6291,-1.7273;-.0866,.7084,2.2223;-.6101,1.4948,1.9135;.5466,-3.032,.4857;1.4283,-2.5865,.4672;-.255,.6231,3.1702;.4207,-3.3919,-.4025;-1.6253,2.6204,1.1158;-1.1465,2.7413,.2637;2.6107,.8336,1.4539;1.6852,.829,1.7715;1.7007,-.615,-1.9509;2.1404,-1.0791,-1.2103;2.8645,-1.6459,.3821;2.8512,-.7755,.8544;3.7366,-2.0335,.523;2.2844,1.9329,-1.1128;2.9667,2.3724,-1.6353;2.1538,1.0442,-1.5219;-.4034,2.6181,-1.3602;-.7404,1.7221,-1.5125;.5655,2.4908,-1.2792; 0.5058169 0.4227133 0.3352338 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04359286876 -1013.04359287 1 1.009739521353e+03 -4.590229687723e+03 1.472132561906e+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. PT140.900S Fri Sep 30 00:56:35 2022 -24.65967 -24.65555 -24.65149 -19.16863 -19.14235 -19.13922 -19.13188 -19.13074 -19.12395 -19.12368 -19.12051 -19.11662 -6.87559 -1.21313 -1.16985 -1.16781 -1.06919 -1.03327 -1.03129 -1.02363 -1.01803 -1.01230 -1.00884 -1.00096 -0.99709 -0.60005 -0.58804 -0.55346 -0.54736 -0.54514 -0.54266 -0.54092 -0.53402 -0.52987 -0.52542 -0.52158 -0.51304 -0.50431 -0.44702 -0.44354 -0.43590 -0.42983 -0.42226 -0.41967 -0.40976 -0.40578 -0.40028 -0.39748 -0.39331 -0.38590 -0.38023 -0.37726 -0.37021 -0.34431 -0.33781 -0.33292 -0.33046 -0.32488 -0.32356 -0.31945 -0.31802 -0.00552 0.02125 0.02417 0.02975 0.05578 0.05972 0.07048 0.08282 0.09378 0.09955 0.11067 0.11245 0.12256 0.12646 0.13202 0.13755 0.14361 0.15453 0.15886 0.16472 0.16996 0.17084 0.18030 0.18386 0.18798 0.19194 0.20118 0.20465 0.20666 0.21495 0.22166 0.22375 0.22979 0.23355 0.23667 0.23967 0.24380 0.24870 0.25368 0.25979 0.26436 0.26795 0.27124 0.27719 0.27933 0.28709 0.28733 0.29089 0.29836 0.29913 0.30396 0.30918 0.31010 0.31409 0.31888 0.33384 0.33991 0.35304 0.35889 0.37420 0.38189 0.38363 0.42179 0.42423 0.42899 0.43971 0.45994 0.46339 0.46910 0.48003 0.49364 0.49789 0.50733 0.51907 0.53041 0.54523 0.54827 0.55426 0.56287 0.57581 0.57633 0.58358 0.59698 0.60522 0.60637 0.62054 0.63485 0.64177 0.65179 0.66244 0.67588 0.68844 0.69415 0.70378 0.71615 0.77847 0.94217 0.95187 0.95533 0.96579 0.97180 0.98466 0.98711 1.00170 1.00631 1.02053 1.02326 1.03030 1.03926 1.04705 1.05191 1.05598 1.06633 1.07723 1.08411 1.08841 1.09777 1.10160 1.11069 1.12334 1.12741 1.13543 1.15755 1.17322 1.19442 1.23866 1.25550 1.25595 1.26627 1.27255 1.28059 1.30026 1.30219 1.31222 1.31503 1.33362 1.34225 1.34701 1.36189 1.36624 1.37225 1.38205 1.38839 1.39429 1.40822 1.42288 1.42773 1.43418 1.44270 1.45623 1.46313 1.46618 1.48610 1.49781 1.50327 1.51207 1.52679 1.53353 1.53960 1.54460 1.54821 1.56684 1.60035 1.61425 1.62446 1.63186 1.64863 1.66992 1.67293 1.69093 1.69523 1.72281 1.73077 1.75338 1.76574 1.79032 1.79766 1.82202 1.84481 1.86275 1.88727 1.96059 2.00290 2.01580 2.03636 2.04280 2.05370 2.09245 2.11170 2.12255 2.17078 2.18561 2.21350 2.26522 2.28428 2.29938 2.31610 2.34805 2.36297 2.37348 2.38765 2.40979 2.41876 2.43626 2.46449 2.48326 2.54310 2.57782 2.63228 2.65102 2.66531 2.69881 2.70691 2.71201 2.72327 2.73437 2.74642 2.78129 2.80310 2.82977 2.83491 2.85211 2.88039 2.91002 3.06896 3.08633 3.09224 3.09677 3.10143 3.10585 3.12239 3.13285 3.14552 3.14748 3.15173 3.15673 3.16581 3.17428 3.19684 3.21033 3.21608 3.26412 3.29370 3.30231 3.30855 3.31745 3.34127 3.35133 3.36505 3.37017 3.46608 3.61305 3.67968 3.69991 3.70214 3.71457 3.72560 3.74157 3.75591 3.77586 3.79888 3.79977 3.81030 3.81752 3.83044 3.83285 3.88092 3.89372 3.91655 3.91978 3.92702 3.93268 3.93393 3.93945 3.94698 3.95601 3.95883 3.97112 4.08152 4.23829 4.25214 4.39060 4.64198 4.65226 4.99453 5.01310 5.02248 5.02914 5.03533 5.06067 5.06279 5.07241 5.10895 5.36871 5.37596 5.40560 5.41538 5.44909 5.45170 5.48592 5.49844 5.54393 5.64148 5.64953 5.65808 5.67710 5.67917 5.68839 5.70475 5.73849 5.78890 6.32037 6.32508 6.34969 6.40010 6.42127 6.44195 6.51157 6.61416 6.65464 14.54804 49.88025 49.89324 49.91681 49.91913 49.92787 49.93518 49.94160 49.95381 49.97118 66.82732 66.84029 66.84341 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 0.967847 -0.419583 -0.403078 -0.438783 -0.903304 0.603860 0.574649 0.370285 0.311025 0.343406 -0.795811 0.446668 -0.747544 0.445745 0.344924 0.320448 -0.702161 0.385308 -0.745555 0.387471 -0.715943 0.381711 -0.790048 0.421115 0.361220 -0.755927 0.348943 0.405424 -0.690177 0.301564 0.386298 0.00000 8.2229 -3.1320 3.0677 9.3186 -86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112 1.1810 -6.5016 5.3206 -5.0310 -9.7845 -2.1112 99.0452 -60.0138 53.2461 62.9744 -6.3389 -16.2584 -11.5723 3.3237 -23.3798 -18.3953 -1719.5831 -1694.5775 -735.4544 -127.2442 -85.5345 63.2855 49.7867 -24.8922 -1.0585 -514.2023 -483.3291 -446.3082 -118.3927 -36.5463 30.7029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435929 RMSD=7.167e-09 Dipole=-3.1018011,1.9382698,-0.2514803 Quadrupole=2.7735633,-7.6519176,4.8783543,0.7082946,-5.3078415,-3.9458565 PG=C01 [X(B1F3H18O9)] 0 0.9507697538 -1.7087140385 -1.0055181773 0 2.3194449703 -1.465550966 -1.1826749525 0 0.5902695306 -2.9740464816 -1.4601189324 0 0.6281325096 -1.5923382823 0.3770090448 0 0.1892215501 -0.6974362645 -1.7966540771 0 -0.8385571091 -0.8122629824 -1.7856213857 0 0.4233528837 0.2792402969 -1.6235906819 0 -0.8857668583 2.4501013784 1.2697253432 0 3.189456274 0.308069448 -0.5568485684 0 -1.0643442915 -1.0916609152 1.2129248861 0 0.8008197957 1.763574327 -1.3306205654 0 1.6871750172 1.6730613626 -0.8900026978 0 -2.3295403592 -0.9539614089 -1.8030722031 0 -2.6804358247 -0.2595975459 -1.1940244552 0 0.9504691372 2.2605434355 -2.1458938939 0 -2.5564665921 -1.7979302649 -1.3902144069 0 3.1201621485 1.1615431403 -0.1033622452 0 2.7745787816 0.9154631792 0.7854505445 0 -1.166479781 2.7828799829 0.3934035794 0 -0.4609370894 2.4886388248 -0.2174392682 0 -1.7683908123 -0.7201950501 1.7663964771 0 -2.3386588751 -0.2232753617 1.1459361749 0 -3.1125943599 0.9440622459 -0.0455334821 0 -2.4767230164 1.6948850329 0.0680171075 0 -4.0021501867 1.3154209039 -0.0066612347 0 -0.412800531 1.4533756336 2.7528914699 0 -0.6652389546 1.7000401508 3.6512769577 0 -0.9495278086 0.657084907 2.5246561819 0 2.0029785162 0.1743314195 2.2206097679 0 1.6356161731 -0.566782541 1.7151900573 0 1.2118025887 0.6908237936 2.4829911141 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1095.3367202019 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) -0.0345596956 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.401351 0.000000 1.392009 2.311403 0.000000 1.424437 2.304176 2.299041 0.000000 1.492828 2.346236 2.336033 2.391298 0.000000 2.147994 3.280748 2.611667 2.727025 1.034232 0.000000 2.147590 2.614167 3.261665 2.747206 1.019149 1.676320 0.000000 5.083832 5.623165 6.249169 4.407965 4.523856 4.469943 3.846779 0.000000 3.046381 2.072271 4.282984 3.323254 3.398466 4.357742 2.964810 4.952991 0.000000 3.059890 4.162778 3.664190 1.952924 3.283962 3.019987 3.484025 3.546716 4.815201 0.000000 3.490697 3.571465 4.744065 3.769346 2.578335 3.086992 1.559346 3.174538 2.902206 4.254507 0.000000 3.462953 3.215013 4.808726 3.659197 2.947056 3.654900 2.019439 3.447934 2.056950 4.431349 0.993963 0.000000 3.459216 4.718017 3.567023 3.729358 2.531799 1.497803 3.021824 4.807724 5.796992 3.273518 4.172214 4.885586 0.000000 3.914221 5.143273 4.258703 3.897559 2.964759 2.011950 3.179368 4.078403 5.931599 3.016204 4.028774 4.785773 0.988032 0.000000 4.129826 4.084809 5.291594 4.616670 3.074266 3.573871 2.115707 3.882544 3.369018 5.155425 0.966459 1.570074 4.605326 4.521132 0.000000 3.529399 4.891632 3.360072 3.647879 2.985814 2.019678 3.639839 5.283208 6.176193 3.082463 4.894817 5.505133 0.966556 1.555740 5.416720 0.000000 3.709249 2.950879 5.034307 3.744974 3.861794 4.732585 3.219058 4.426423 0.968952 4.931494 2.692202 1.712865 6.087991 6.070924 3.176052 6.529823 0.000000 3.663353 3.122482 4.994204 3.326128 3.994093 4.759223 3.425861 3.998471 1.530626 4.353000 3.015423 2.136246 6.020567 5.920834 3.705320 6.365223 0.984871 0.000000 5.158890 5.717067 6.297930 4.729000 4.329767 4.216721 3.586648 0.978510 5.099200 3.961580 2.807403 3.319966 4.487895 3.750821 3.346990 5.108540 4.609860 4.378686 0.000000 4.497972 4.929282 5.700019 4.265421 3.614927 3.673928 2.764177 1.547134 4.265613 3.902382 1.832190 2.394137 4.225802 3.665064 2.400632 4.913382 3.820794 3.734867 0.978518 0.000000 4.006809 5.095388 4.588412 2.904196 4.065476 3.672860 4.158681 3.328136 5.570910 0.969536 4.728791 4.972431 3.620862 3.131784 5.619877 3.427356 5.561914 4.927089 3.810373 3.992700 0.000000 4.201860 5.353841 4.789247 3.356700 3.908177 3.345331 3.943540 3.045187 5.808774 1.543521 4.465113 4.893718 3.038196 2.365068 5.274833 2.993165 5.768639 5.250893 3.313198 3.569189 0.978318 0.000000 4.946688 6.050320 5.573493 4.539263 4.082025 3.359141 3.928763 2.992795 6.354665 3.150113 4.199745 4.927713 2.702704 1.718892 4.759530 3.104186 6.236818 5.945600 2.713168 3.073525 2.803520 1.838818 0.000000 4.948199 5.878419 5.791422 4.532267 4.038250 3.522124 3.643628 2.132040 5.866797 3.327231 3.564154 4.272742 3.246387 2.335434 4.119104 3.785836 5.624851 5.357087 1.733882 2.185160 3.036254 2.204611 0.990435 0.000000 5.888508 7.005668 6.449991 5.481039 4.982295 4.207144 4.824231 3.553661 7.282628 3.989002 5.002223 5.768589 3.342875 2.374330 5.477044 3.700970 7.124631 6.834578 3.217843 3.736450 3.503876 2.542296 0.964742 1.573689 0.000000 5.097429 5.610168 6.193357 4.000591 5.068213 5.090431 4.607748 1.848497 5.024177 3.045196 4.271319 4.210563 5.497815 4.863599 5.148604 5.686090 4.552491 3.784120 2.811191 3.145942 2.745033 3.017017 3.921667 3.395093 4.529635 0.000000 5.993065 6.503568 7.039159 4.820103 6.013148 5.991792 5.570272 2.506594 5.874060 3.728061 5.193522 5.114470 6.289956 5.601620 6.044160 6.420995 5.358783 4.545423 3.469513 3.953554 3.259947 3.574382 4.497495 4.015128 4.966228 0.965228 0.000000 4.655133 5.379226 5.606650 3.487306 4.669604 4.555194 4.385832 2.189481 5.171912 2.189049 4.376208 4.432190 4.819662 4.202967 5.291040 4.892399 4.870661 4.118321 3.017998 3.333526 1.772680 2.146063 3.371511 3.073179 4.019885 0.987039 1.561362 0.000000 3.880838 3.791004 5.045374 2.900032 4.493117 5.009749 4.157415 3.798442 3.023225 3.467944 4.072114 3.467252 6.019450 5.812262 4.952415 6.141369 2.761074 1.790063 4.493181 4.167851 3.902527 4.490304 5.647741 5.197448 6.505720 2.784828 3.390277 3.007123 0.000000 3.029072 3.110149 4.119497 1.964056 3.800286 4.293888 3.651410 3.956943 2.888242 2.795989 3.924845 3.436072 5.315124 5.214038 4.834374 5.360300 2.915153 2.087751 4.562795 4.179257 3.407847 4.029505 5.284724 4.973897 6.188043 3.058410 3.765747 2.972550 0.969358 0.000000 4.242124 4.394762 5.419012 3.160484 4.613925 4.968329 4.201793 2.994473 3.646675 3.157715 3.982880 3.545117 5.797997 5.438131 4.894782 5.949409 3.248482 2.318270 3.794641 3.650003 3.374320 3.902444 5.015773 4.521666 5.811523 1.814846 2.430369 2.161995 0.980596 1.533203 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:-1.9555,-.7835,-.3205;-2.9014,.1643,.0926;-2.5623,-1.9145,-.8595;-1.0972,-.1969,-1.2943;-1.164,-1.2061,.8726;-.466,-1.949,.6978;-.7349,-.4585,1.4163;2.5766,1.3244,.608;-2.3237,1.9884,.8884;.7574,-.6291,-1.7273;-.0866,.7084,2.2223;-.6101,1.4948,1.9135;.5466,-3.032,.4857;1.4283,-2.5865,.4672;-.255,.6231,3.1702;.4207,-3.3919,-.4025;-1.6253,2.6204,1.1158;-1.1465,2.7413,.2637;2.6107,.8336,1.4539;1.6852,.829,1.7715;1.7007,-.615,-1.9509;2.1404,-1.0791,-1.2103;2.8645,-1.6459,.3821;2.8512,-.7755,.8544;3.7366,-2.0335,.523;2.2844,1.9329,-1.1128;2.9667,2.3724,-1.6353;2.1538,1.0442,-1.5219;-.4034,2.6181,-1.3602;-.7404,1.7221,-1.5125;.5655,2.4908,-1.2792; 0.5058169 0.4227133 0.3352338 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= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04359286876 -1013.04359287 1 1.009739521353e+03 -4.590229687723e+03 1.472132561906e+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 7.7205 160.59 0.0317 0.000 60 62 0.10191 61 62 0.66624 61 63 0.13590 -1012.75986979 2 Singlet-A 7.7793 159.38 0.0294 0.000 59 62 -0.10397 60 62 0.66463 60 64 0.13980 61 62 -0.10445 3 Singlet-A 7.8195 158.56 0.0792 0.000 58 62 0.15230 59 62 0.65514 59 63 -0.10148 60 62 0.10313 4 Singlet-A 7.8913 157.12 0.0133 0.000 58 62 0.65045 58 63 0.15513 59 62 -0.14885 5 Singlet-A 8.0630 153.77 0.1201 0.000 57 62 0.66049 57 64 0.12825 6 Singlet-A 8.0921 153.22 0.0260 0.000 55 62 0.10097 56 62 0.65441 56 63 -0.13452 56 64 0.12693 7 Singlet-A 8.1925 151.34 0.0974 0.000 55 62 0.66039 55 63 -0.14299 56 62 -0.10455 8 Singlet-A 8.3759 148.02 0.0510 0.000 54 62 0.66440 54 65 0.11082 55 63 0.13796 9 Singlet-A 8.5675 144.71 0.0212 0.000 60 63 0.19737 61 62 -0.16243 61 63 0.62437 10 Singlet-A 8.6810 142.82 0.0004 0.000 58 63 0.11509 60 63 0.50941 61 63 -0.17710 61 64 -0.37114 11 Singlet-A 8.6923 142.64 0.0109 0.000 60 63 0.40861 61 63 -0.13255 61 64 0.47697 61 65 -0.17768 12 Singlet-A 8.7322 141.99 0.0237 0.000 58 62 0.10179 58 63 -0.26328 59 63 0.11292 60 62 -0.13629 60 64 0.54923 60 66 0.11877 61 65 -0.19044 13 Singlet-A 8.7332 141.97 0.0123 0.000 57 63 -0.10695 58 62 -0.12743 58 63 0.40427 59 63 -0.29711 60 64 0.33858 61 64 0.23437 61 65 0.11228 14 Singlet-A 8.7520 141.66 0.0050 0.000 58 63 0.31303 59 62 0.12032 59 63 0.59369 15 Singlet-A 8.8013 140.87 0.0009 0.000 58 63 -0.25221 58 64 0.10142 60 65 0.12805 61 63 0.14193 61 64 0.16610 61 65 0.57318 16 Singlet-A 8.8248 140.49 0.0271 0.000 57 62 0.10987 57 64 -0.11566 59 62 -0.10806 59 64 0.57441 59 65 -0.16465 59 66 0.10659 60 65 0.18629 17 Singlet-A 8.8578 139.97 0.0138 0.000 57 62 0.10386 57 64 -0.14809 58 64 -0.32335 59 64 -0.28768 60 65 0.46484 18 Singlet-A 8.8837 139.56 0.0075 0.000 57 64 0.11943 58 64 0.45275 60 65 0.42369 61 65 -0.18534 19 Singlet-A 8.9483 138.56 0.0230 0.000 55 63 0.12036 56 64 0.10144 57 64 0.15250 58 64 -0.13403 59 64 0.17805 59 65 0.58033 20 Singlet-A 8.9570 138.42 0.0157 0.000 53 62 0.15816 54 62 -0.11089 55 63 0.30491 56 62 0.14769 56 63 0.41095 56 64 -0.15676 56 67 -0.11547 57 63 0.24277 58 65 -0.16377 PT7291.700S Fri Sep 30 01:11:55 2022 -24.65967 -24.65555 -24.65149 -19.16863 -19.14235 -19.13922 -19.13188 -19.13074 -19.12395 -19.12368 -19.12051 -19.11662 -6.87559 -1.21313 -1.16985 -1.16781 -1.06919 -1.03327 -1.03129 -1.02363 -1.01803 -1.01230 -1.00884 -1.00096 -0.99709 -0.60005 -0.58804 -0.55346 -0.54736 -0.54514 -0.54266 -0.54092 -0.53402 -0.52987 -0.52542 -0.52158 -0.51304 -0.50431 -0.44702 -0.44354 -0.43590 -0.42983 -0.42226 -0.41967 -0.40976 -0.40578 -0.40028 -0.39748 -0.39331 -0.38590 -0.38023 -0.37726 -0.37021 -0.34431 -0.33781 -0.33292 -0.33046 -0.32488 -0.32356 -0.31945 -0.31802 -0.00552 0.02125 0.02417 0.02975 0.05578 0.05972 0.07048 0.08282 0.09378 0.09955 0.11067 0.11245 0.12256 0.12646 0.13202 0.13755 0.14361 0.15453 0.15886 0.16472 0.16996 0.17084 0.18030 0.18386 0.18798 0.19194 0.20118 0.20465 0.20666 0.21495 0.22166 0.22375 0.22979 0.23355 0.23667 0.23967 0.24380 0.24870 0.25368 0.25979 0.26436 0.26795 0.27124 0.27719 0.27933 0.28709 0.28733 0.29089 0.29836 0.29913 0.30396 0.30918 0.31010 0.31409 0.31888 0.33384 0.33991 0.35304 0.35889 0.37420 0.38189 0.38363 0.42179 0.42423 0.42899 0.43971 0.45994 0.46339 0.46910 0.48003 0.49364 0.49789 0.50733 0.51907 0.53041 0.54523 0.54827 0.55426 0.56287 0.57581 0.57633 0.58358 0.59698 0.60522 0.60637 0.62054 0.63485 0.64177 0.65179 0.66244 0.67588 0.68844 0.69415 0.70378 0.71615 0.77847 0.94217 0.95187 0.95533 0.96579 0.97180 0.98466 0.98711 1.00170 1.00631 1.02053 1.02326 1.03030 1.03926 1.04705 1.05191 1.05598 1.06633 1.07723 1.08411 1.08841 1.09777 1.10160 1.11069 1.12334 1.12741 1.13543 1.15755 1.17322 1.19442 1.23866 1.25550 1.25595 1.26627 1.27255 1.28059 1.30026 1.30219 1.31222 1.31503 1.33362 1.34225 1.34701 1.36189 1.36624 1.37225 1.38205 1.38839 1.39429 1.40822 1.42288 1.42773 1.43418 1.44270 1.45623 1.46313 1.46618 1.48610 1.49781 1.50327 1.51207 1.52679 1.53353 1.53960 1.54460 1.54821 1.56684 1.60035 1.61425 1.62446 1.63186 1.64863 1.66992 1.67293 1.69093 1.69523 1.72281 1.73077 1.75338 1.76574 1.79032 1.79766 1.82202 1.84481 1.86275 1.88727 1.96059 2.00290 2.01580 2.03636 2.04280 2.05370 2.09245 2.11170 2.12255 2.17078 2.18561 2.21350 2.26522 2.28428 2.29938 2.31610 2.34805 2.36297 2.37348 2.38765 2.40979 2.41876 2.43626 2.46449 2.48326 2.54310 2.57782 2.63228 2.65102 2.66531 2.69881 2.70691 2.71201 2.72327 2.73437 2.74642 2.78129 2.80310 2.82977 2.83491 2.85211 2.88039 2.91002 3.06896 3.08633 3.09224 3.09677 3.10143 3.10585 3.12239 3.13285 3.14552 3.14748 3.15173 3.15673 3.16581 3.17428 3.19684 3.21033 3.21608 3.26412 3.29370 3.30231 3.30855 3.31745 3.34127 3.35133 3.36505 3.37017 3.46608 3.61305 3.67968 3.69991 3.70214 3.71457 3.72560 3.74157 3.75591 3.77586 3.79888 3.79977 3.81030 3.81752 3.83044 3.83285 3.88092 3.89372 3.91655 3.91978 3.92702 3.93268 3.93393 3.93945 3.94698 3.95601 3.95883 3.97112 4.08152 4.23829 4.25214 4.39060 4.64198 4.65226 4.99453 5.01310 5.02248 5.02914 5.03533 5.06067 5.06279 5.07241 5.10895 5.36871 5.37596 5.40560 5.41538 5.44909 5.45170 5.48592 5.49844 5.54393 5.64148 5.64953 5.65808 5.67710 5.67917 5.68839 5.70475 5.73849 5.78890 6.32037 6.32508 6.34969 6.40010 6.42127 6.44195 6.51157 6.61416 6.65464 14.54804 49.88025 49.89324 49.91681 49.91913 49.92787 49.93518 49.94160 49.95381 49.97118 66.82732 66.84029 66.84341 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 0.967847 -0.419583 -0.403078 -0.438783 -0.903304 0.603860 0.574649 0.370285 0.311025 0.343406 -0.795811 0.446668 -0.747544 0.445745 0.344924 0.320448 -0.702161 0.385308 -0.745555 0.387471 -0.715943 0.381711 -0.790048 0.421115 0.361220 -0.755927 0.348943 0.405424 -0.690177 0.301564 0.386298 -0.00000 8.2229 -3.1320 3.0677 9.3186 -86.1730 -93.8556 -82.0334 -5.0310 -9.7845 -2.1112 1.1810 -6.5016 5.3206 -5.0310 -9.7845 -2.1112 99.0452 -60.0138 53.2461 62.9744 -6.3389 -16.2584 -11.5723 3.3237 -23.3798 -18.3953 -1719.5831 -1694.5775 -735.4544 -127.2442 -85.5345 63.2855 49.7867 -24.8922 -1.0585 -514.2023 -483.3291 -446.3082 -118.3927 -36.5463 30.7029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435929 RMSD=7.167e-09 PG=C01 [X(B1F3H18O9)] 0 0.9507697538 -1.7087140385 -1.0055181773 0 2.3194449703 -1.465550966 -1.1826749525 0 0.5902695306 -2.9740464816 -1.4601189324 0 0.6281325096 -1.5923382823 0.3770090448 0 0.1892215501 -0.6974362645 -1.7966540771 0 -0.8385571091 -0.8122629824 -1.7856213857 0 0.4233528837 0.2792402969 -1.6235906819 0 -0.8857668583 2.4501013784 1.2697253432 0 3.189456274 0.308069448 -0.5568485684 0 -1.0643442915 -1.0916609152 1.2129248861 0 0.8008197957 1.763574327 -1.3306205654 0 1.6871750172 1.6730613626 -0.8900026978 0 -2.3295403592 -0.9539614089 -1.8030722031 0 -2.6804358247 -0.2595975459 -1.1940244552 0 0.9504691372 2.2605434355 -2.1458938939 0 -2.5564665921 -1.7979302649 -1.3902144069 0 3.1201621485 1.1615431403 -0.1033622452 0 2.7745787816 0.9154631792 0.7854505445 0 -1.166479781 2.7828799829 0.3934035794 0 -0.4609370894 2.4886388248 -0.2174392682 0 -1.7683908123 -0.7201950501 1.7663964771 0 -2.3386588751 -0.2232753617 1.1459361749 0 -3.1125943599 0.9440622459 -0.0455334821 0 -2.4767230164 1.6948850329 0.0680171075 0 -4.0021501867 1.3154209039 -0.0066612347 0 -0.412800531 1.4533756336 2.7528914699 0 -0.6652389546 1.7000401508 3.6512769577 0 -0.9495278086 0.657084907 2.5246561819 0 2.0029785162 0.1743314195 2.2206097679 0 1.6356161731 -0.566782541 1.7151900573 0 1.2118025887 0.6908237936 2.4829911141 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9508,-1.7087,-1.0055;2.3194,-1.4656,-1.1827;.5903,-2.974,-1.4601;.6281,-1.5923,.377;.1892,-.6974,-1.7967;-.8386,-.8123,-1.7856;.4234,.2792,-1.6236;-.8858,2.4501,1.2697;3.1895,.3081,-.5568;-1.0643,-1.0917,1.2129;.8008,1.7636,-1.3306;1.6872,1.6731,-.89;-2.3295,-.954,-1.8031;-2.6804,-.2596,-1.194;.9505,2.2605,-2.1459;-2.5565,-1.7979,-1.3902;3.1202,1.1615,-.1034;2.7746,.9155,.7855;-1.1665,2.7829,.3934;-.4609,2.4886,-.2174;-1.7684,-.7202,1.7664;-2.3387,-.2233,1.1459;-3.1126,.9441,-.0455;-2.4767,1.6949,.068;-4.0022,1.3154,-.0067;-.4128,1.4534,2.7529;-.6652,1.7,3.6513;-.9495,.6571,2.5247;2.003,.1743,2.2206;1.6356,-.5668,1.7152;1.2118,.6908,2.483; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1095.3367202019 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) -0.0345596956 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.401351 0.000000 1.392009 2.311403 0.000000 1.424437 2.304176 2.299041 0.000000 1.492828 2.346236 2.336033 2.391298 0.000000 2.147994 3.280748 2.611667 2.727025 1.034232 0.000000 2.147590 2.614167 3.261665 2.747206 1.019149 1.676320 0.000000 5.083832 5.623165 6.249169 4.407965 4.523856 4.469943 3.846779 0.000000 3.046381 2.072271 4.282984 3.323254 3.398466 4.357742 2.964810 4.952991 0.000000 3.059890 4.162778 3.664190 1.952924 3.283962 3.019987 3.484025 3.546716 4.815201 0.000000 3.490697 3.571465 4.744065 3.769346 2.578335 3.086992 1.559346 3.174538 2.902206 4.254507 0.000000 3.462953 3.215013 4.808726 3.659197 2.947056 3.654900 2.019439 3.447934 2.056950 4.431349 0.993963 0.000000 3.459216 4.718017 3.567023 3.729358 2.531799 1.497803 3.021824 4.807724 5.796992 3.273518 4.172214 4.885586 0.000000 3.914221 5.143273 4.258703 3.897559 2.964759 2.011950 3.179368 4.078403 5.931599 3.016204 4.028774 4.785773 0.988032 0.000000 4.129826 4.084809 5.291594 4.616670 3.074266 3.573871 2.115707 3.882544 3.369018 5.155425 0.966459 1.570074 4.605326 4.521132 0.000000 3.529399 4.891632 3.360072 3.647879 2.985814 2.019678 3.639839 5.283208 6.176193 3.082463 4.894817 5.505133 0.966556 1.555740 5.416720 0.000000 3.709249 2.950879 5.034307 3.744974 3.861794 4.732585 3.219058 4.426423 0.968952 4.931494 2.692202 1.712865 6.087991 6.070924 3.176052 6.529823 0.000000 3.663353 3.122482 4.994204 3.326128 3.994093 4.759223 3.425861 3.998471 1.530626 4.353000 3.015423 2.136246 6.020567 5.920834 3.705320 6.365223 0.984871 0.000000 5.158890 5.717067 6.297930 4.729000 4.329767 4.216721 3.586648 0.978510 5.099200 3.961580 2.807403 3.319966 4.487895 3.750821 3.346990 5.108540 4.609860 4.378686 0.000000 4.497972 4.929282 5.700019 4.265421 3.614927 3.673928 2.764177 1.547134 4.265613 3.902382 1.832190 2.394137 4.225802 3.665064 2.400632 4.913382 3.820794 3.734867 0.978518 0.000000 4.006809 5.095388 4.588412 2.904196 4.065476 3.672860 4.158681 3.328136 5.570910 0.969536 4.728791 4.972431 3.620862 3.131784 5.619877 3.427356 5.561914 4.927089 3.810373 3.992700 0.000000 4.201860 5.353841 4.789247 3.356700 3.908177 3.345331 3.943540 3.045187 5.808774 1.543521 4.465113 4.893718 3.038196 2.365068 5.274833 2.993165 5.768639 5.250893 3.313198 3.569189 0.978318 0.000000 4.946688 6.050320 5.573493 4.539263 4.082025 3.359141 3.928763 2.992795 6.354665 3.150113 4.199745 4.927713 2.702704 1.718892 4.759530 3.104186 6.236818 5.945600 2.713168 3.073525 2.803520 1.838818 0.000000 4.948199 5.878419 5.791422 4.532267 4.038250 3.522124 3.643628 2.132040 5.866797 3.327231 3.564154 4.272742 3.246387 2.335434 4.119104 3.785836 5.624851 5.357087 1.733882 2.185160 3.036254 2.204611 0.990435 0.000000 5.888508 7.005668 6.449991 5.481039 4.982295 4.207144 4.824231 3.553661 7.282628 3.989002 5.002223 5.768589 3.342875 2.374330 5.477044 3.700970 7.124631 6.834578 3.217843 3.736450 3.503876 2.542296 0.964742 1.573689 0.000000 5.097429 5.610168 6.193357 4.000591 5.068213 5.090431 4.607748 1.848497 5.024177 3.045196 4.271319 4.210563 5.497815 4.863599 5.148604 5.686090 4.552491 3.784120 2.811191 3.145942 2.745033 3.017017 3.921667 3.395093 4.529635 0.000000 5.993065 6.503568 7.039159 4.820103 6.013148 5.991792 5.570272 2.506594 5.874060 3.728061 5.193522 5.114470 6.289956 5.601620 6.044160 6.420995 5.358783 4.545423 3.469513 3.953554 3.259947 3.574382 4.497495 4.015128 4.966228 0.965228 0.000000 4.655133 5.379226 5.606650 3.487306 4.669604 4.555194 4.385832 2.189481 5.171912 2.189049 4.376208 4.432190 4.819662 4.202967 5.291040 4.892399 4.870661 4.118321 3.017998 3.333526 1.772680 2.146063 3.371511 3.073179 4.019885 0.987039 1.561362 0.000000 3.880838 3.791004 5.045374 2.900032 4.493117 5.009749 4.157415 3.798442 3.023225 3.467944 4.072114 3.467252 6.019450 5.812262 4.952415 6.141369 2.761074 1.790063 4.493181 4.167851 3.902527 4.490304 5.647741 5.197448 6.505720 2.784828 3.390277 3.007123 0.000000 3.029072 3.110149 4.119497 1.964056 3.800286 4.293888 3.651410 3.956943 2.888242 2.795989 3.924845 3.436072 5.315124 5.214038 4.834374 5.360300 2.915153 2.087751 4.562795 4.179257 3.407847 4.029505 5.284724 4.973897 6.188043 3.058410 3.765747 2.972550 0.969358 0.000000 4.242124 4.394762 5.419012 3.160484 4.613925 4.968329 4.201793 2.994473 3.646675 3.157715 3.982880 3.545117 5.797997 5.438131 4.894782 5.949409 3.248482 2.318270 3.794641 3.650003 3.374320 3.902444 5.015773 4.521666 5.811523 1.814846 2.430369 2.161995 0.980596 1.533203 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:-1.9555,-.7835,-.3205;-2.9014,.1643,.0926;-2.5623,-1.9145,-.8595;-1.0972,-.1969,-1.2943;-1.164,-1.2061,.8726;-.466,-1.949,.6978;-.7349,-.4585,1.4163;2.5766,1.3244,.608;-2.3237,1.9884,.8884;.7574,-.6291,-1.7273;-.0866,.7084,2.2223;-.6101,1.4948,1.9135;.5466,-3.032,.4857;1.4283,-2.5865,.4672;-.255,.6231,3.1702;.4207,-3.3919,-.4025;-1.6253,2.6204,1.1158;-1.1465,2.7413,.2637;2.6107,.8336,1.4539;1.6852,.829,1.7715;1.7007,-.615,-1.9509;2.1404,-1.0791,-1.2103;2.8645,-1.6459,.3821;2.8512,-.7755,.8544;3.7366,-2.0335,.523;2.2844,1.9329,-1.1128;2.9667,2.3724,-1.6353;2.1538,1.0442,-1.5219;-.4034,2.6181,-1.3602;-.7404,1.7221,-1.5125;.5655,2.4908,-1.2792; 0.5058169 0.4227133 0.3352338 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= 4.14D-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= 737 737 737 737 737 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05053947167 -1013.08983143478 -0.039291963105 -1013.09000731066 -0.000175875887 -1013.09016278117 -0.000155470503 -1013.09017280989 -0.000010028728 -1013.09017370635 -0.000000896454 -1013.09017373723 -0.000000030884 -1013.09017374811 -0.000000010882 -1013.09017374810 0.000000000012 -1013.09017375 9 1.009612519814e+03 -4.590600100792e+03 1.472583395635e+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. PT3279.500S Fri Sep 30 01:19:18 2022 -24.65759 -24.65340 -24.64944 -19.16646 -19.14180 -19.13888 -19.13152 -19.13031 -19.12367 -19.12350 -19.12033 -19.11661 -6.86495 -1.20915 -1.16670 -1.16443 -1.06692 -1.03219 -1.03021 -1.02247 -1.01693 -1.01117 -1.00772 -0.99977 -0.99606 -0.59649 -0.58579 -0.55147 -0.54612 -0.54332 -0.54126 -0.53978 -0.53232 -0.52859 -0.52434 -0.51995 -0.51039 -0.50145 -0.44644 -0.44316 -0.43469 -0.42857 -0.42199 -0.41904 -0.40946 -0.40499 -0.39974 -0.39714 -0.39308 -0.38564 -0.37941 -0.37707 -0.36991 -0.34418 -0.33777 -0.33314 -0.33062 -0.32496 -0.32372 -0.31969 -0.31822 -0.00601 0.02057 0.02348 0.02878 0.05451 0.05773 0.06851 0.08156 0.09210 0.09723 0.10847 0.11085 0.12078 0.12492 0.13019 0.13470 0.14069 0.15259 0.15613 0.16194 0.16740 0.16874 0.17763 0.18052 0.18335 0.18751 0.19570 0.20102 0.20252 0.20967 0.21490 0.21716 0.22319 0.22882 0.23316 0.23593 0.23883 0.24604 0.24952 0.25331 0.25768 0.26126 0.26402 0.27211 0.27423 0.27496 0.28350 0.28744 0.28954 0.29372 0.29469 0.30118 0.30244 0.30361 0.30734 0.32397 0.32750 0.34218 0.34908 0.35752 0.36973 0.37359 0.38383 0.40802 0.41198 0.41680 0.42555 0.43473 0.44491 0.45222 0.45938 0.46275 0.47211 0.48391 0.49040 0.50192 0.50749 0.51493 0.51969 0.52501 0.53152 0.54350 0.54725 0.55133 0.56134 0.56852 0.57540 0.57785 0.58920 0.59570 0.59852 0.60825 0.61269 0.62007 0.63004 0.64404 0.64862 0.65365 0.65923 0.66640 0.68007 0.68534 0.69160 0.69677 0.70565 0.71565 0.72380 0.73541 0.74335 0.76104 0.76683 0.78034 0.78426 0.79923 0.80668 0.81575 0.82636 0.83933 0.84824 0.85452 0.86464 0.87310 0.87547 0.88627 0.89166 0.89526 0.89933 0.90837 0.91549 0.92111 0.93676 0.94039 0.94268 0.95146 0.96644 0.96998 0.97273 0.98344 0.98652 0.99686 1.00513 1.01300 1.01531 1.02329 1.03307 1.03541 1.04723 1.05265 1.05642 1.06200 1.07038 1.07554 1.08039 1.08058 1.08954 1.10242 1.10752 1.11293 1.12041 1.13294 1.13391 1.14511 1.14817 1.15791 1.16154 1.17504 1.18124 1.18697 1.19702 1.19960 1.20443 1.20921 1.21785 1.23123 1.23468 1.24947 1.25402 1.26260 1.27844 1.28605 1.29293 1.29594 1.30874 1.32003 1.32580 1.33345 1.34380 1.35202 1.35599 1.36019 1.36629 1.38228 1.38818 1.39500 1.39646 1.41352 1.41467 1.42688 1.43469 1.44204 1.44877 1.45467 1.45600 1.46803 1.47110 1.48298 1.49360 1.49755 1.51398 1.52312 1.53218 1.54352 1.54914 1.55323 1.56428 1.57967 1.59500 1.59869 1.61465 1.62039 1.62840 1.63719 1.64696 1.66296 1.67484 1.68937 1.69572 1.71534 1.72588 1.73763 1.74745 1.76332 1.79130 1.80112 1.81018 1.81629 1.82307 1.84599 1.85425 1.88620 1.90441 1.93021 1.97372 1.98079 1.99563 2.00603 2.02962 2.05103 2.06816 2.07483 2.10541 2.12177 2.15863 2.19289 2.20237 2.21001 2.21511 2.24415 2.24463 2.27581 2.28711 2.30771 2.32165 2.33983 2.34175 2.36013 2.36790 2.42465 2.54745 2.57561 2.62543 2.63887 2.69597 2.72404 2.73262 2.74796 2.75915 2.77675 2.78185 2.79637 2.80495 2.81321 2.81673 2.83968 2.84123 2.88253 2.89218 2.91781 2.96034 2.97011 2.99779 3.01284 3.05037 3.11917 3.14393 3.14892 3.15637 3.18200 3.20721 3.22049 3.23599 3.25456 3.26851 3.27584 3.29218 3.30423 3.31766 3.32976 3.33184 3.34741 3.35601 3.37053 3.37164 3.38743 3.40324 3.40530 3.42207 3.43197 3.44086 3.45203 3.45668 3.46593 3.47803 3.48015 3.48891 3.49913 3.51083 3.52765 3.53297 3.53643 3.56108 3.56963 3.57796 3.58353 3.59640 3.61908 3.63254 3.63418 3.68514 3.70153 3.80197 3.82196 3.83784 3.84816 3.85298 3.90067 3.92246 3.94615 3.96729 4.02142 4.03310 4.05337 4.06558 4.08877 4.10169 4.11996 4.13498 4.16076 4.16993 4.18033 4.18503 4.19685 4.20647 4.21773 4.24529 4.25421 4.27777 4.29260 4.32217 4.32747 4.34261 4.35961 4.36875 4.37703 4.39764 4.41540 4.46787 4.62881 4.63132 4.63827 4.64465 4.65091 4.65896 4.66782 4.67591 4.69738 4.70881 4.72009 4.73464 4.74229 4.75201 4.76011 4.78758 4.80005 4.81081 4.81759 4.82521 4.85917 4.87198 4.87768 4.88377 4.89499 4.91111 4.92009 4.93591 4.96259 4.98175 4.99170 5.00372 5.02106 5.03348 5.03703 5.04876 5.06851 5.08098 5.09297 5.12082 5.13524 5.15525 5.16189 5.18229 5.20067 5.20914 5.22146 5.23823 5.24188 5.24844 5.27457 5.28029 5.28398 5.28741 5.30133 5.31317 5.31578 5.32798 5.33951 5.34567 5.35245 5.36278 5.37648 5.38088 5.38663 5.40263 5.41148 5.41427 5.42417 5.43019 5.43515 5.46034 5.46708 5.47692 5.48358 5.49481 5.52162 5.53211 5.54314 5.55727 5.57552 5.57618 5.59150 5.59780 5.59944 5.60243 5.60744 5.61897 5.64618 5.64957 5.66402 5.67280 5.68802 5.71053 5.72216 5.72768 5.74560 5.76210 5.78761 5.80277 5.82299 5.82673 5.83168 5.88490 5.90931 5.93257 5.94259 5.97040 5.98099 6.09250 6.41140 6.46111 6.48325 6.51065 6.54530 6.61101 6.63979 6.64224 6.64607 6.65591 6.67160 6.71377 6.73111 6.74470 6.75776 6.78039 6.86084 6.90311 6.91081 6.93684 6.94632 6.95335 6.96554 6.97823 6.99014 7.00248 7.00682 7.01424 7.02148 7.04520 7.04843 7.07998 7.08135 7.09478 7.10538 7.12365 7.14975 7.16905 7.17535 7.22193 7.35035 7.36607 7.39770 7.43770 7.45282 7.65233 8.04036 8.05257 14.36710 14.37571 14.38044 14.38324 14.38731 14.39534 14.39821 14.40104 14.40612 14.41266 14.41953 14.42473 14.42788 14.43628 14.43928 14.44406 14.45667 14.46135 14.46679 14.47356 14.47802 14.48233 14.50065 14.50520 14.51575 14.53210 14.60434 14.67117 14.68037 14.68215 14.68896 14.69429 14.69630 14.70877 14.71602 14.78573 14.94819 15.03142 15.04101 15.05443 15.06041 15.08136 15.08400 15.08968 15.09482 15.99598 19.32367 19.34241 19.36261 19.36569 19.37117 19.38976 19.40954 19.42192 19.44635 19.47477 19.49269 19.56791 19.58399 19.62628 19.63175 50.02197 50.03546 50.03634 50.05056 50.05528 50.06568 50.07787 50.10339 50.11543 66.98079 67.06822 67.07824 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 1.317469 -0.458013 -0.472915 -0.469461 -1.266306 0.725048 0.696015 0.401790 0.332954 0.380763 -0.848460 0.521275 -0.797267 0.492522 0.309173 0.287793 -0.790630 0.434885 -0.842197 0.437677 -0.798127 0.408982 -0.766686 0.462364 0.309396 -0.761415 0.304113 0.461749 -0.776067 0.335081 0.428494 -0.00000 8.1913 -2.9997 3.1513 9.2751 -85.4659 -92.2195 -81.0812 -5.0294 -9.5891 -2.1384 0.7896 -5.9639 5.1743 -5.0294 -9.5891 -2.1384 99.1390 -57.0066 52.5981 61.7071 -5.9106 -15.3012 -10.7801 3.4807 -22.2187 -18.0409 -1710.2494 -1669.1497 -728.9560 -124.7754 -82.2057 60.4270 45.7900 -25.0641 0.4088 -510.5444 -477.8232 -440.6594 -115.4638 -37.0618 29.0652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF26water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0901737 RMSD=9.556e-09 Dipole=-3.0547899,1.9799468,-0.2528215 Quadrupole=2.7733451,-7.5904724,4.8171273,0.8807983,-4.9767288,-3.865033 PG=C01 [X(B1F3H18O9)] 0 0.9507697538 -1.7087140385 -1.0055181773 0 2.3194449703 -1.465550966 -1.1826749525 0 0.5902695306 -2.9740464816 -1.4601189324 0 0.6281325096 -1.5923382823 0.3770090448 0 0.1892215501 -0.6974362645 -1.7966540771 0 -0.8385571091 -0.8122629824 -1.7856213857 0 0.4233528837 0.2792402969 -1.6235906819 0 -0.8857668583 2.4501013784 1.2697253432 0 3.189456274 0.308069448 -0.5568485684 0 -1.0643442915 -1.0916609152 1.2129248861 0 0.8008197957 1.763574327 -1.3306205654 0 1.6871750172 1.6730613626 -0.8900026978 0 -2.3295403592 -0.9539614089 -1.8030722031 0 -2.6804358247 -0.2595975459 -1.1940244552 0 0.9504691372 2.2605434355 -2.1458938939 0 -2.5564665921 -1.7979302649 -1.3902144069 0 3.1201621485 1.1615431403 -0.1033622452 0 2.7745787816 0.9154631792 0.7854505445 0 -1.166479781 2.7828799829 0.3934035794 0 -0.4609370894 2.4886388248 -0.2174392682 0 -1.7683908123 -0.7201950501 1.7663964771 0 -2.3386588751 -0.2232753617 1.1459361749 0 -3.1125943599 0.9440622459 -0.0455334821 0 -2.4767230164 1.6948850329 0.0680171075 0 -4.0021501867 1.3154209039 -0.0066612347 0 -0.412800531 1.4533756336 2.7528914699 0 -0.6652389546 1.7000401508 3.6512769577 0 -0.9495278086 0.657084907 2.5246561819 0 2.0029785162 0.1743314195 2.2206097679 0 1.6356161731 -0.566782541 1.7151900573 0 1.2118025887 0.6908237936 2.4829911141