Gaussian 16 GINC-HAMILTON05 LAMSABHI Optimization 9-agua-BF3/ CONF405 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1057,-1.0375,1.4323;-.3968,-1.3571,.1435;-.8573,-1.3949,2.4014;1.2851,-1.7839,1.6594;.7012,.663,2.3229;-2.6556,.9194,1.0147;2.8183,-.3921,-3.1143;-1.8467,1.7814,-.7252;2.1771,1.1157,-1.149;-1.1405,1.2373,1.0365;1.4128,1.2332,.1988;2.5594,-1.0609,-1.7168;.3958,4.4194,-1.3588;1.0229,2.9715,-1.1928;-3.8211,-1.166,1.0838;-2.621,-.9978,2.0362;-.6206,-.8443,-1.5518;.4461,-.2948,-2.5083;-.9327,2.6573,-1.7908;-1.1819,1.0628,-2.068;2.2517,-2.1623,.2357;3.7653,-2.0877,-.0199;.3729,.3995,1.4566;-1.9967,1.5757,.6936;1.9019,1.7544,-.4678;2.2713,-.337,-2.3257;.3764,3.5248,-1.707;-3.4064,-.5431,1.6868;-.5188,-.3023,-2.3532;-1.629,1.9244,-1.7438;2.9217,-2.1649,-.4739; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124588/Gau-808302.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124588/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF40 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF405 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 20 20 21 22 2 3 4 23 17 16 21 23 24 28 26 24 30 25 26 23 24 23 25 26 31 27 25 27 28 28 29 29 27 30 29 30 31 31 1.4198 1.4122 1.4141 1.4619 1.7852 1.8443 1.762 0.9631 0.9839 1.776 0.9613 1.4414 1.0513 0.9734 1.8719 1.7801 0.9824 1.8326 0.9773 0.9889 1.7014 0.9602 1.6672 0.9942 0.961 0.9725 0.9728 0.9772 1.5727 1.012 1.5443 1.0234 0.976 0.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 24 25 3 2 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 9 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 4 6 9 16 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 21 28 26 28 29 31 5 10 11 10 11 11 8 10 10 11 14 14 9 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9429 108.7927 107.5217 108.961 111.2246 111.3327 147.3249 117.4999 116.1725 162.928 164.4218 160.757 158.311 164.7365 110.248 107.6562 122.6508 111.9204 107.4292 96.1054 119.086 103.8805 107.5801 105.6021 108.8836 114.9674 126.0704 107.3012 101.2864 108.5349 123.3734 105.1862 118.599 100.3438 105.7221 103.7902 107.179 116.5175 106.6163 106.4312 107.1201 112.5296 118.6815 105.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 23 23 26 25 27 29 24 23 23 26 25 27 29 8 10 11 12 14 19 20 8 10 11 12 14 19 20 30 24 25 31 27 30 30 30 24 25 31 27 30 30 2 13 8 2 6 4 3 2 13 8 2 6 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.2214 175.5654 172.9778 172.4264 166.1542 172.043 185.3633 170.3397 175.9642 186.2126 190.7051 182.9295 180.1743 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 1 1 5 5 11 11 1 1 5 5 10 10 6 6 10 10 26 26 25 25 9 9 11 11 7 7 9 9 3 3 2 2 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 25 25 25 25 26 26 26 26 16 16 17 17 27 27 27 27 29 29 29 29 21 21 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 17 16 21 24 24 28 28 24 24 24 24 24 24 25 25 25 25 25 25 30 30 30 30 25 25 26 26 27 27 27 27 31 31 31 31 28 28 29 29 30 30 30 30 30 30 30 30 31 31 17 17 17 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 29 28 31 8 10 15 16 6 8 6 8 6 8 9 14 9 14 9 14 19 20 19 20 11 14 7 12 13 19 13 19 21 22 21 22 6 15 18 20 8 20 8 20 8 19 8 19 12 22 135.7198 -105.6168 15.0736 -42.3919 -160.9499 75.952 30.7986 149.4507 -87.5158 178.9215 56.5782 -53.087 59.725 -62.6183 -172.2835 -62.0026 175.6541 65.9889 9.4835 -31.1984 97.7072 105.6668 -13.9031 -103.2298 11.1785 29.3941 -94.8959 -92.0416 143.6683 155.5042 31.2142 2.3411 122.1262 133.0409 -107.1741 -112.4016 7.3834 178.4715 -69.0328 -64.7469 47.7488 32.1717 -91.7941 161.0847 -77.5456 -148.8224 77.8143 96.1247 -37.2385 -170.8861 68.4606 55.6074 -65.046 -7.3312 116.5089 57.581 -66.2724 -62.3387 -172.3369 59.8649 -50.1332 6.1167 118.3226 -107.8323 4.3737 -81.5935 48.8815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1089.5155814051 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00045 0.00110 0.00292 0.00378 0.00474 0.00554 0.00788 0.00875 0.01038 0.01087 0.01240 0.01471 0.01778 0.02040 0.02112 0.02440 0.02480 0.02690 0.02874 0.03143 0.03325 0.03470 0.03605 0.04087 0.04270 0.04473 0.04707 0.04825 0.05109 0.05367 0.05686 0.05779 0.05814 0.06141 0.06331 0.06797 0.06960 0.07107 0.07286 0.07669 0.07859 0.08011 0.08253 0.08420 0.08487 0.08779 0.09258 0.09380 0.10108 0.10357 0.10743 0.11076 0.11763 0.12057 0.12671 0.13040 0.13614 0.14869 0.15998 0.16969 0.17476 0.19224 0.20216 0.30768 0.31683 0.35335 0.41088 0.41630 0.42531 0.43784 0.44460 0.45521 0.48096 0.49162 0.49610 0.50533 0.51277 0.51882 0.52186 0.52240 0.54192 0.54821 0.55248 0.55257 0.55365 0.75091 -1.38792604e-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 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67975 2.66978 2.67872 2.76869 3.39286 3.48099 3.34609 1.82020 1.85861 3.37470 1.81789 2.70924 1.99661 1.84083 3.54052 3.37947 1.85679 3.49878 1.84696 1.87186 3.21157 1.81609 3.11975 1.88492 1.81736 1.83958 1.83835 1.84788 2.95625 1.91719 2.88463 1.94381 1.84480 1.81711 1.90430 1.89861 1.87854 1.90486 1.93706 1.93968 2.56500 2.00600 2.05626 2.80904 2.90453 2.82624 2.81495 2.98126 1.92155 1.90320 2.10427 1.97501 1.88669 1.66196 2.05278 1.81416 1.88674 1.84446 1.91979 2.01781 2.16271 1.86963 1.82133 1.89015 2.17237 1.82027 2.13953 1.79169 1.84679 1.80816 1.85426 2.02965 1.86400 1.86226 1.86707 1.95785 2.14983 1.84547 3.09235 3.19976 3.04717 2.98601 3.00645 2.92829 3.01310 3.25419 2.96053 3.11032 3.21570 3.31193 3.20032 3.12192 2.50746 -1.69932 0.40402 -0.76569 -2.83820 1.30147 0.42397 2.50003 -1.64121 3.09480 0.91828 -0.97374 1.01213 -1.16439 -3.05641 -1.11113 2.99554 1.10352 -0.05819 -0.53176 1.48766 2.04395 -0.04030 -2.12290 -0.05713 0.53276 -1.60604 -1.60939 2.53500 2.69518 0.55639 0.02082 2.12810 2.28011 -1.89580 -1.98118 0.12610 -3.12764 -1.16664 -1.09501 0.86599 0.86312 -1.32632 2.56304 -1.58098 -2.59150 1.35658 1.66079 -0.67432 3.02458 0.82385 0.69368 -1.50704 -0.06227 2.19951 1.12207 -1.02526 -1.08739 -3.01894 1.04630 -0.88526 0.04930 2.01012 -1.92159 0.03923 -0.92703 1.46035 0.00005 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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-0.00036 -0.00057 -0.00038 -0.00028 -0.00009 0.00021 -0.00007 0.00018 -0.00010 0.00016 -0.00012 0.00003 0.00001 -0.00004 -0.00006 -0.00198 -0.00189 0.00234 0.00199 0.00035 0.00020 0.00059 0.00045 -0.00116 -0.00170 -0.00057 -0.00112 -0.00241 -0.00278 0.00032 0.00016 -0.00068 -0.00064 -0.00025 -0.00020 -0.00010 0.00002 -0.00014 -0.00002 0.00383 0.00430 2.67974 2.66985 2.67881 2.76853 3.39273 3.48095 3.34534 1.82020 1.85864 3.37458 1.81788 2.70884 1.99675 1.84084 3.54054 3.37976 1.85677 3.49872 1.84695 1.87187 3.21143 1.81607 3.11990 1.88488 1.81736 1.83958 1.83835 1.84787 2.95614 1.91720 2.88477 1.94376 1.84484 1.81710 1.90426 1.89864 1.87861 1.90476 1.93714 1.93965 2.56451 2.00592 2.05642 2.80886 2.90469 2.82630 2.81533 2.98172 1.92157 1.90312 2.10453 1.97501 1.88643 1.66202 2.05259 1.81419 1.88679 1.84439 1.91955 2.01789 2.16221 1.86964 1.82135 1.89031 2.17227 1.82049 2.13921 1.79173 1.84676 1.80812 1.85435 2.02977 1.86415 1.86222 1.86700 1.95787 2.15012 1.84553 3.09227 3.19956 3.04727 2.98626 3.00628 2.92815 3.01302 3.25411 2.96046 3.11036 3.21541 3.31206 3.20054 3.12193 2.50744 -1.69946 0.40389 -0.76577 -2.83824 1.30150 0.42434 2.50031 -1.64093 3.09491 0.91843 -0.97375 1.01220 -1.16428 -3.05646 -1.11097 2.99574 1.10356 -0.05839 -0.52956 1.48402 2.04481 -0.03943 -2.12282 -0.05725 0.53221 -1.60640 -1.60995 2.53463 2.69491 0.55630 0.02103 2.12803 2.28029 -1.89590 -1.98101 0.12598 -3.12761 -1.16662 -1.09505 0.86594 0.86114 -1.32821 2.56538 -1.57899 -2.59115 1.35678 1.66138 -0.67387 3.02342 0.82215 0.69311 -1.50816 -0.06468 2.19673 1.12239 -1.02510 -1.08807 -3.01958 1.04604 -0.88546 0.04921 2.01014 -1.92173 0.03921 -0.92320 1.46464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.001743 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.941097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 20 20 21 22 2 3 4 23 17 16 21 23 24 28 26 24 30 25 26 23 24 23 25 26 31 27 25 27 28 28 29 29 27 30 29 30 31 31 1.4181 1.4128 1.4175 1.4651 1.7954 1.8421 1.7707 0.9632 0.9835 1.7858 0.962 1.4337 1.0566 0.9741 1.8736 1.7883 0.9826 1.8515 0.9774 0.9905 1.6995 0.961 1.6509 0.9975 0.9617 0.9735 0.9728 0.9779 1.5644 1.0145 1.5265 1.0286 0.9762 0.9616 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 24 25 3 2 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 9 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 4 6 9 16 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 21 28 26 28 29 31 5 10 11 10 11 11 8 10 10 11 14 14 9 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.1085 108.7824 107.6325 109.1402 110.9854 111.1356 146.9636 114.9356 117.8148 160.946 166.417 161.9317 161.2848 170.8133 110.0967 109.0456 120.5659 113.1596 108.0993 95.2231 117.6158 103.9437 108.1021 105.6795 109.9961 115.6121 123.9144 107.1221 104.3546 108.2977 124.4675 104.2937 122.5862 102.6565 105.8135 103.6002 106.2414 116.2904 106.7992 106.6996 106.975 112.1767 123.176 105.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 23 23 26 25 27 29 24 23 23 26 25 27 8 10 11 12 14 19 20 8 10 11 12 14 19 30 24 25 31 27 30 30 30 24 25 31 27 30 2 13 8 2 6 4 3 2 13 8 2 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.1789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.3326 174.5901 171.0857 172.257 167.7786 172.638 186.4514 169.6257 178.2083 184.2463 189.7595 183.3646 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 1 1 5 5 11 11 1 1 5 5 10 10 6 6 10 10 26 26 25 25 9 9 11 11 7 7 9 9 3 3 2 2 13 13 14 14 17 17 18 18 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 25 25 25 25 26 26 26 26 16 16 17 17 27 27 27 27 29 29 29 29 21 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 17 16 21 24 24 28 28 24 24 24 24 24 24 25 25 25 25 25 25 30 30 30 30 25 25 26 26 27 27 27 27 31 31 31 31 28 28 29 29 30 30 30 30 30 30 30 30 31 17 17 17 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 29 28 31 8 10 15 16 6 8 6 8 6 8 9 14 9 14 9 14 19 20 19 20 11 14 7 12 13 19 13 19 21 22 21 22 6 15 18 20 8 20 8 20 8 19 8 19 12 143.6667 -97.3641 23.1484 -43.8709 -162.6171 74.5688 24.2919 143.2413 -94.0344 177.319 52.6138 -55.7912 57.9907 -66.7145 -175.1195 -63.663 171.6318 63.2269 -3.3342 -30.4677 85.2369 117.1099 -2.3092 -121.6331 -3.2731 30.5247 -92.0191 -92.2111 145.2451 154.4227 31.8789 1.193 121.9312 130.6406 -108.6213 -113.513 7.2251 -179.2004 -66.8434 -62.7393 49.6177 49.4532 -75.9926 146.8515 -90.5836 -148.4819 77.7261 95.1561 -38.6358 173.2954 47.2032 39.7449 -86.3473 -3.5679 126.0224 64.2897 -58.743 -62.3028 -172.9727 59.9483 -50.7216 2.8248 115.1712 -110.0987 2.2477 -53.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334583458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1057,-1.0375,1.4323;-.3968,-1.3571,.1435;-.8573,-1.3949,2.4014;1.2851,-1.7839,1.6594;.7012,.6629,2.3229;-2.6556,.9194,1.0147;2.8183,-.3921,-3.1142;-1.8467,1.7815,-.7252;2.1771,1.1157,-1.149;-1.1405,1.2373,1.0365;1.4128,1.2332,.1988;2.5594,-1.0609,-1.7168;.3958,4.4194,-1.3588;1.0229,2.9715,-1.1929;-3.8211,-1.166,1.0838;-2.621,-.9978,2.0362;-.6206,-.8443,-1.5518;.4461,-.2948,-2.5083;-.9327,2.6573,-1.7908;-1.1819,1.0628,-2.068;2.2517,-2.1623,.2357;3.7653,-2.0877,-.0199;.3729,.3995,1.4566;-1.9967,1.5757,.6936;1.9019,1.7544,-.4678;2.2713,-.337,-2.3257;.3764,3.5248,-1.707;-3.4064,-.5431,1.6868;-.5188,-.3023,-2.3532;-1.629,1.9244,-1.7438;2.9217,-2.1649,-.4739; 0.000000 1.419765 0.000000 1.412174 2.304711 0.000000 1.414076 2.304095 2.300335 0.000000 2.009781 3.167959 2.582570 2.601606 0.000000 3.410051 3.323198 3.242287 4.822047 3.611766 0.000000 5.333443 4.677647 6.703548 5.203473 5.929381 6.980753 0.000000 4.051328 3.564771 4.565465 5.310979 4.127162 2.103480 5.673967 0.000000 3.948420 3.796062 5.302429 4.134144 3.799625 5.298537 2.558699 4.100437 0.000000 2.623834 2.842829 2.978527 3.924205 2.318724 1.548234 5.962817 1.974402 3.974574 0.000000 2.895872 3.160293 4.112356 3.354537 2.311527 4.161233 3.948862 3.432038 1.553879 2.687193 0.000000 3.992188 3.505260 5.361367 3.680410 4.768996 6.211108 1.570769 5.336268 2.281744 5.152774 3.201122 0.000000 6.136201 6.021116 7.036763 6.955779 5.268742 5.214907 5.665729 3.519863 3.759167 4.268933 3.689545 5.902823 0.000000 4.879013 4.747440 5.959786 5.551436 4.218208 4.755626 4.269493 3.141627 2.185799 3.557771 2.260623 4.346875 1.586637 0.000000 3.944389 3.556278 3.251594 5.175575 5.033055 2.389958 7.893284 3.982207 6.794845 3.600532 5.825240 6.968847 7.412550 6.765110 0.000000 2.793039 2.942538 1.844334 4.002120 3.725189 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6.67576 6.68947 14.56526 49.84433 49.86518 49.87590 49.89394 49.90392 49.91451 49.93771 49.94510 49.96120 66.83154 66.84662 66.86421 1-A. 3.6483 0.4987 -0.9503 3.8028 -80.5421 -77.4372 -77.2851 5.8375 -4.5082 0.1389 -2.1206 0.9843 1.1364 5.8375 -4.5082 0.1389 49.3481 40.7100 -19.2578 50.4198 19.7996 26.1155 -18.5818 -9.5624 -24.2000 29.0195 -1961.3606 -1684.5050 -582.9759 54.9370 -24.6617 0.3185 -44.0004 -30.4457 16.6785 -590.2662 -349.4091 -372.9221 54.4897 -81.8675 -7.3828 0 0 0 0 0 0 0 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 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3.679914 7.041818 4.055303 6.315475 4.502958 2.366722 7.789615 6.203735 7.780335 6.833518 4.742205 4.538067 7.100709 6.299436 1.544945 0.000000 1.465129 2.327269 2.371742 2.377745 0.963210 3.096712 5.299892 3.420113 3.250936 1.788336 1.851477 4.231522 4.926493 3.767192 4.508215 3.288121 3.425077 4.107152 4.165522 3.944548 3.507911 4.829454 0.000000 3.458565 3.363653 3.696576 4.810627 3.305066 0.983536 6.465882 1.433667 4.577682 0.982569 3.465792 5.833736 4.266397 3.831301 3.389326 2.995645 3.583534 4.463844 2.901939 2.932490 5.719220 7.109903 2.759696 0.000000 3.801436 3.890199 5.072923 4.098602 3.267625 4.848555 3.502309 3.758832 0.974125 3.428940 0.977367 3.221512 3.168348 1.650900 6.680136 5.814953 3.728361 3.241540 3.227171 3.546557 4.039339 4.705337 2.825698 4.067824 0.000000 4.409088 3.808223 5.785829 4.298261 5.076903 6.090276 0.961985 4.917051 1.873560 5.080533 3.146559 0.990544 5.167813 3.682162 7.169015 6.590749 3.011628 1.850545 4.396985 3.742201 3.131461 3.330914 4.362662 5.591050 2.829703 0.000000 5.535566 5.244876 6.565971 6.289927 4.997507 4.835976 4.763257 3.008015 3.067832 3.881995 3.153352 5.089133 0.961031 0.997457 7.003445 6.597121 4.431013 3.856226 1.564380 2.939758 6.302173 7.067005 4.467164 3.905431 2.633710 4.317131 0.000000 3.518006 3.433262 2.783941 4.835440 4.245653 1.785812 7.893271 3.709174 6.427448 2.931948 5.309698 6.888418 6.975603 6.335192 0.961706 0.973465 4.324221 5.746109 5.349144 4.679032 6.030849 7.574181 3.830391 2.734378 6.132047 6.967763 6.518003 0.000000 3.932808 2.734673 4.943979 4.619782 4.984795 4.168001 3.459107 2.962448 3.269106 3.809290 3.591694 3.206913 4.888265 3.771627 5.018402 4.951602 0.972811 0.977855 3.015810 1.526478 4.188341 5.172636 4.031026 3.888209 3.689470 2.799354 3.954230 5.014086 0.000000 4.678391 3.951538 5.421317 5.780672 4.884554 3.094211 5.199666 1.056559 3.937522 2.905935 3.685400 5.142857 3.245250 2.899332 4.872963 4.907508 2.932153 3.112969 1.014533 1.028617 5.960366 7.085379 4.088437 2.485969 3.747663 4.546308 2.563906 4.616132 2.549912 0.000000 3.618731 3.434116 4.796772 2.738814 4.754081 6.542941 3.186198 6.197061 3.517658 5.596908 3.956436 1.699489 7.186503 5.602566 6.981851 6.129868 3.790552 3.651199 6.304043 5.402926 0.976225 0.961572 4.256560 6.332896 4.200504 2.680837 6.411104 6.813132 4.237127 6.220767 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,.9011,-.4256;-1.0242,.6375,.8574;-2.9433,.5793,-.4202;-1.4143,2.281,-.7115;-1.2094,.1974,-2.2751;-1.7361,-2.4781,.1089;3.4714,2.1144,.9196;.3214,-2.5958,.3965;2.2956,.7687,-.8841;-.8654,-1.6255,-.847;1.004,.1844,-1.5239;1.9737,2.4968,.6396;3.1514,-2.7906,-1.7372;2.6494,-1.3417,-1.3259;-3.4965,-1.8659,1.6869;-3.3656,-1.0106,.4086;.3866,.057,1.8041;1.8834,.3584,1.6678;1.9682,-2.5746,.167;1.3191,-1.6945,1.392;-.1207,3.1584,.1205;.7603,4.4202,-.0156;-.8397,.077,-1.3938;-.881,-2.4882,-.3769;1.9798,.1481,-1.5654;2.6157,1.7437,.6834;2.9679,-2.2229,-.9838;-3.3094,-1.9223,.7453;1.2615,-.3065,2.0248;1.256,-2.5896,.8893;.6846,3.5902,.464; 0.4854560 0.4425243 0.2971859 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.43533460e+00 1.96199344e-01 -3.73893648e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001330536 -0.001583682 -0.000693373 -0.000088321 -0.000445255 0.000620726 -0.000519437 0.000264687 0.000766761 0.000763439 -0.000448507 0.000587060 0.000146359 -0.000075112 0.000224357 -0.001150977 -0.000072131 -0.001535207 0.000615507 -0.000242607 -0.000496329 -0.001810839 -0.001053402 0.001924624 -0.000001028 -0.000492002 0.000147673 0.000442137 0.000776127 -0.000063721 0.000107004 0.000068006 0.000212546 0.000466671 -0.001436550 0.001175831 0.000523532 0.000748874 0.000433733 0.001182686 -0.001163266 0.000990293 -0.000489566 -0.000885381 -0.000308434 0.000584115 -0.000739941 0.000308925 0.000787711 0.000983335 -0.000376110 0.000762928 0.000096795 0.000161696 0.001886830 0.000447728 0.000292077 0.000559693 -0.002835881 -0.000658047 0.000841504 0.000326109 0.000252870 0.000904658 -0.000144782 0.000427049 -0.000234830 0.001038413 0.000757828 0.001083885 0.000477187 0.000509695 -0.000247762 0.001320731 -0.000708247 -0.000739014 0.001364692 -0.000876026 -0.001889756 0.000416211 -0.001461960 0.000146346 0.001379273 0.000277519 -0.001934338 0.000768467 -0.000436301 -0.000586412 0.001377726 -0.000954496 -0.000782190 -0.000235861 -0.001503010 0.002835881 0.000902903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99380461914 -1012.99380586828 -0.000001249140 -1012.99380585619 0.000000012084 -1012.99380589033 -0.000000034132 -1012.99380589070 -0.000000000369 -1012.99380589067 0.000000000029 -1012.99380589 6 1.009883026670e+03 -4.578006338774e+03 1.467241679026e+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) PT53602.600S Wed Mar 13 18:51:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.967760 -0.483317 -0.406900 -0.383448 0.279838 0.441271 0.305479 0.502337 0.334631 0.359031 0.307742 0.429959 0.284368 0.385100 0.260646 0.289726 0.279396 0.369414 0.439039 0.422597 0.330509 0.270289 -0.783371 -0.760262 -0.594568 -0.775985 -0.678677 -0.579947 -0.588815 -0.604466 -0.619374 -0.00000 -24.65037 -24.64656 -24.64343 -19.18198 -19.15637 -19.14783 -19.14672 -19.14183 -19.13850 -19.13825 -19.13807 -19.12635 -6.86135 -1.20319 -1.16100 -1.15760 -1.09004 -1.05006 -1.03792 -1.03666 -1.03416 -1.02782 -1.02595 -1.01680 -1.00967 -0.59056 -0.58807 -0.58482 -0.57361 -0.56299 -0.56230 -0.55354 -0.55330 -0.54942 -0.54147 -0.52672 -0.50619 -0.50075 -0.46291 -0.45755 -0.44468 -0.42940 -0.42419 -0.41978 -0.41889 -0.41166 -0.40357 -0.40248 -0.39529 -0.38722 -0.38406 -0.37303 -0.36674 -0.35436 -0.34659 -0.34252 -0.34113 -0.34030 -0.33302 -0.32940 -0.32571 -0.01871 0.00232 0.01476 0.01601 0.03320 0.05479 0.05884 0.07596 0.08471 0.08898 0.09614 0.10786 0.11214 0.11746 0.12294 0.12486 0.13152 0.14038 0.14553 0.15001 0.15908 0.16341 0.16847 0.17098 0.17221 0.18080 0.18622 0.19072 0.20207 0.20255 0.20579 0.21665 0.21709 0.22017 0.22410 0.23146 0.23970 0.24470 0.24877 0.25343 0.25869 0.26442 0.26585 0.27240 0.27621 0.28216 0.28349 0.28637 0.29071 0.29528 0.29894 0.30523 0.31200 0.31696 0.32428 0.33050 0.33893 0.34970 0.35877 0.36699 0.37333 0.38114 0.38575 0.40292 0.41987 0.42620 0.43702 0.44912 0.46207 0.47060 0.48831 0.49048 0.49387 0.50337 0.50791 0.51225 0.52440 0.53325 0.54477 0.55636 0.55875 0.56711 0.57335 0.58570 0.60281 0.60769 0.61320 0.61902 0.63322 0.63967 0.64881 0.65109 0.67129 0.68322 0.70156 0.77635 0.91928 0.92871 0.94038 0.95114 0.96353 0.96534 0.97247 0.97916 0.98843 1.00090 1.00239 1.00761 1.01807 1.02974 1.04147 1.05078 1.05266 1.05946 1.06748 1.07167 1.07303 1.08790 1.08943 1.09884 1.10930 1.11347 1.15274 1.16307 1.19718 1.20262 1.21946 1.24407 1.25044 1.25943 1.27343 1.28064 1.29491 1.30752 1.32420 1.33164 1.33286 1.33845 1.34845 1.35443 1.36133 1.37790 1.38591 1.39174 1.39722 1.40510 1.41072 1.41925 1.43113 1.43708 1.44777 1.45805 1.46830 1.48561 1.50244 1.50436 1.51104 1.53691 1.54401 1.55156 1.56720 1.57046 1.57753 1.59171 1.60298 1.61618 1.63312 1.65230 1.66986 1.68113 1.68778 1.70858 1.71880 1.74642 1.76111 1.76422 1.78291 1.80354 1.84775 1.85741 1.87847 1.91998 2.00225 2.00910 2.01375 2.01811 2.02713 2.07858 2.10837 2.15596 2.17714 2.20826 2.21592 2.23764 2.26713 2.27122 2.28632 2.29638 2.31460 2.33171 2.35461 2.36393 2.39930 2.41476 2.43618 2.45246 2.47196 2.48069 2.49324 2.51313 2.60926 2.63795 2.65925 2.66845 2.67773 2.70418 2.71327 2.73085 2.74653 2.76167 2.79227 2.81445 2.83353 2.89427 3.05274 3.06827 3.09557 3.09668 3.10771 3.10872 3.11777 3.12207 3.13628 3.14579 3.15025 3.15888 3.16713 3.17092 3.19753 3.22368 3.23100 3.27867 3.28736 3.29592 3.29832 3.30322 3.32092 3.32596 3.34642 3.35312 3.51131 3.55279 3.67335 3.68317 3.69185 3.69577 3.70567 3.71338 3.76184 3.77975 3.80097 3.81966 3.82151 3.82815 3.84197 3.85586 3.86823 3.87956 3.88164 3.88991 3.90092 3.91198 3.91509 3.92381 3.94681 3.95087 3.97093 3.97474 4.09553 4.22307 4.24420 4.36561 4.65079 4.68718 4.94845 4.95167 4.96135 4.98427 4.99271 4.99788 5.06159 5.11787 5.14228 5.30861 5.33312 5.35107 5.37422 5.37621 5.42192 5.43346 5.48016 5.55500 5.62748 5.63283 5.65207 5.65832 5.66817 5.68435 5.72395 5.76781 5.80014 6.33644 6.35108 6.40159 6.40986 6.44715 6.49135 6.50431 6.67463 6.69256 14.55974 49.84692 49.86398 49.87326 49.89549 49.90283 49.91240 49.93667 49.94460 49.96085 66.83355 66.84547 66.86648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.945403 -0.472279 -0.393356 -0.374499 0.281182 0.434690 0.301400 0.500164 0.341006 0.362745 0.307977 0.425143 0.285457 0.385701 0.266164 0.288212 0.280474 0.363728 0.445664 0.424030 0.329071 0.279539 -0.787637 -0.750361 -0.596181 -0.768743 -0.684070 -0.589967 -0.584492 -0.615242 -0.630922 -0.00000 1.33338033e+00 4.35693296e-01 -3.13387032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3891 1.1074 -0.7966 3.6534 -79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320 -2.1760 3.8829 -1.7069 6.6220 -5.0664 1.2320 43.3259 73.0916 -19.7436 51.1630 17.1900 24.6659 -22.9472 -15.7285 -16.3618 30.9172 -1932.2571 -1527.3651 -591.5474 72.4153 -53.7688 15.4414 -16.6256 -31.5893 12.2019 -578.2273 -353.7011 -391.0989 50.9792 -73.1963 -7.6392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9938059 8.652E-9 2.296E-5 5.6303624,0.2175862,-5.8479486,-0.3680029,-2.5407442,2.4458993 C01 [X(B1F3H18O9)] 1.132861 0.4996396 -0.7300201 0.000025090 0.000104066 0.000006953 -0.000014634 -0.000036964 -0.000054246 -0.000024878 -0.000029312 0.000034693 0.000029675 -0.000034217 -0.000005048 0.000004641 0.000020403 -0.000003356 -0.000033433 0.000008529 -0.000019609 0.000011871 -0.000001704 -0.000006653 0.000012518 -0.000024343 -0.000000114 -0.000004064 0.000001921 -0.000036780 0.000037974 0.000011744 -0.000019594 -0.000011350 -0.000007176 0.000026638 0.000009712 -0.000015164 0.000015636 -0.000009186 0.000014818 -0.000002673 0.000040647 -0.000040030 0.000019078 -0.000006166 -0.000013664 -0.000017438 0.000007740 0.000032999 0.000006225 0.000002334 0.000010245 0.000024670 -0.000001676 0.000000167 -0.000000033 -0.000005914 -0.000003160 -0.000024425 0.000007042 -0.000002289 -0.000006979 0.000007082 0.000012390 0.000042931 0.000014495 -0.000010551 0.000010966 -0.000009789 -0.000058526 -0.000009993 -0.000022474 -0.000002504 0.000048128 -0.000004481 0.000024875 0.000003257 -0.000018658 0.000014187 -0.000002313 -0.000006257 0.000005826 -0.000013354 -0.000013345 -0.000002427 0.000017646 -0.000005694 0.000000402 -0.000009357 -0.000001208 0.000021251 0.000012694 -0.000017614 -0.000001791 -0.000037549 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1188,-.9885,1.4616;-.3874,-1.3047,.1752;-.8112,-1.4059,2.4399;1.3396,-1.6824,1.6549;.626,.7213,2.3908;-2.6914,.9016,.9483;2.9273,-.2735,-3.0411;-1.8755,1.7582,-.7636;2.1716,1.1386,-1.0709;-1.1917,1.2802,1.0253;1.3856,1.3104,.2601;2.5835,-1.0561,-1.7231;.377,4.4237,-1.4125;1.0011,2.9789,-1.2041;-3.8465,-1.2326,1.2226;-2.5692,-1.0084,2.0599;-.537,-.8148,-1.5455;.4985,-.2522,-2.526;-.9278,2.6323,-1.8138;-1.1667,1.0319,-2.0936;2.2541,-2.162,.2165;3.6854,-2.5293,-.2342;.3211,.4616,1.5148;-2.0476,1.5821,.6488;1.8682,1.8065,-.43;2.333,-.2795,-2.2846;.3579,3.5206,-1.7405;-3.3641,-.5633,1.7169;-.4651,-.2963,-2.3655;-1.6264,1.8973,-1.7809;2.819,-2.2825,-.5704; Gaussian 16 GINC-HAMILTON05 LAMSABHI Optimization 9-agua-BF3/ CONF405 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1188,-.9885,1.4616;-.3874,-1.3047,.1752;-.8112,-1.4059,2.4399;1.3396,-1.6824,1.6549;.626,.7213,2.3908;-2.6914,.9016,.9483;2.9273,-.2735,-3.0411;-1.8755,1.7582,-.7636;2.1716,1.1386,-1.0709;-1.1917,1.2802,1.0253;1.3856,1.3104,.2601;2.5835,-1.0561,-1.7231;.377,4.4237,-1.4125;1.0011,2.9789,-1.2041;-3.8465,-1.2326,1.2226;-2.5692,-1.0084,2.0599;-.537,-.8148,-1.5455;.4985,-.2522,-2.526;-.9278,2.6323,-1.8138;-1.1667,1.0319,-2.0936;2.2541,-2.162,.2165;3.6854,-2.5293,-.2342;.3211,.4616,1.5148;-2.0476,1.5821,.6488;1.8682,1.8065,-.43;2.333,-.2795,-2.2846;.3579,3.5206,-1.7405;-3.3641,-.5633,1.7169;-.4651,-.2963,-2.3655;-1.6264,1.8973,-1.7809;2.819,-2.2825,-.5704; Optimization 9-agua-BF3/ CONF405 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF405/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 20 20 21 22 2 3 4 23 17 16 21 23 24 28 26 24 30 25 26 23 24 23 25 26 31 27 25 27 28 28 29 29 27 30 29 30 31 31 1.4181 1.4128 1.4175 1.4651 1.7954 1.8421 1.7707 0.9632 0.9835 1.7858 0.962 1.4337 1.0566 0.9741 1.8736 1.7883 0.9826 1.8515 0.9774 0.9905 1.6995 0.961 1.6509 0.9975 0.9617 0.9735 0.9728 0.9779 1.5644 1.0145 1.5265 1.0286 0.9762 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 24 25 3 2 4 1 1 1 5 5 10 6 6 8 9 9 11 7 7 9 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 4 6 9 16 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 21 28 26 28 29 31 5 10 11 10 11 11 8 10 10 11 14 14 9 12 12 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.1085 108.7824 107.6325 109.1402 110.9854 111.1356 146.9636 114.9356 117.8148 160.946 166.417 161.9317 161.2848 170.8133 110.0967 109.0456 120.5659 113.1596 108.0993 95.2231 117.6158 103.9437 108.1021 105.6795 109.9961 115.6121 123.9144 107.1221 104.3546 108.2977 124.4675 104.2937 122.5862 102.6565 105.8135 103.6002 106.2414 116.2904 106.7992 106.6996 106.975 112.1767 123.176 105.7377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 23 23 26 25 27 29 24 23 23 26 25 27 29 8 10 11 12 14 19 20 8 10 11 12 14 19 20 30 24 25 31 27 30 30 30 24 25 31 27 30 30 2 13 8 2 6 4 3 2 13 8 2 6 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3326 174.5901 171.0857 172.257 167.7786 172.638 186.4514 169.6257 178.2083 184.2463 189.7595 183.3646 178.8731 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 23 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 1 1 5 5 11 11 1 1 5 5 10 10 6 6 10 10 26 26 25 25 9 9 11 11 7 7 9 9 3 3 2 2 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 9 9 9 9 25 25 25 25 26 26 26 26 16 16 17 17 27 27 27 27 29 29 29 29 21 21 2 2 2 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 17 16 21 24 24 28 28 24 24 24 24 24 24 25 25 25 25 25 25 30 30 30 30 25 25 26 26 27 27 27 27 31 31 31 31 28 28 29 29 30 30 30 30 30 30 30 30 31 31 17 17 17 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 29 28 31 8 10 15 16 6 8 6 8 6 8 9 14 9 14 9 14 19 20 19 20 11 14 7 12 13 19 13 19 21 22 21 22 6 15 18 20 8 20 8 20 8 19 8 19 12 22 143.6667 -97.3641 23.1484 -43.8709 -162.6171 74.5688 24.2919 143.2413 -94.0344 177.319 52.6138 -55.7912 57.9907 -66.7145 -175.1195 -63.663 171.6318 63.2269 -3.3342 -30.4677 85.2369 117.1099 -2.3092 -121.6331 -3.2731 30.5247 -92.0191 -92.2111 145.2451 154.4227 31.8789 1.193 121.9312 130.6406 -108.6213 -113.513 7.2251 -179.2004 -66.8434 -62.7393 49.6177 49.4532 -75.9926 146.8515 -90.5836 -148.4819 77.7261 95.1561 -38.6358 173.2954 47.2032 39.7449 -86.3473 -3.5679 126.0224 64.2897 -58.743 -62.3028 -172.9727 59.9483 -50.7216 2.8248 115.1712 -110.0987 2.2477 -53.1147 83.6717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00022 0.00026 0.00029 0.00056 0.00078 0.00130 0.00136 0.00173 0.00232 0.00251 0.00303 0.00401 0.00493 0.00548 0.00571 0.00609 0.00697 0.00726 0.00810 0.00865 0.00975 0.00990 0.01072 0.01119 0.01157 0.01198 0.01303 0.01427 0.01544 0.01588 0.01707 0.01763 0.01897 0.01914 0.02065 0.02077 0.02182 0.02325 0.02389 0.02470 0.02492 0.02717 0.03016 0.03324 0.03500 0.03650 0.03953 0.04263 0.05055 0.05701 0.05719 0.05827 0.06010 0.06195 0.06579 0.06739 0.07653 0.08006 0.08189 0.08293 0.08719 0.09475 0.12618 0.21571 0.23502 0.23670 0.26682 0.29926 0.34596 0.36365 0.37664 0.39692 0.42357 0.43468 0.45018 0.45564 0.46385 0.48270 0.48529 0.49220 0.49613 0.53363 0.54099 0.54173 0.54226 0.54357 Angle between quadratic step and forces= 82.31 degrees. 1 2 3 0.00195546 0.00001658 0.00000000 0.00002239 0.00000305 0.00000305 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67975 2.66978 2.67872 2.76869 3.39286 3.48099 3.34609 1.82020 1.85861 3.37470 1.81789 2.70924 1.99661 1.84083 3.54052 3.37947 1.85679 3.49878 1.84696 1.87186 3.21157 1.81609 3.11975 1.88492 1.81736 1.83958 1.83835 1.84788 2.95625 1.91719 2.88463 1.94381 1.84480 1.81711 1.90430 1.89861 1.87854 1.90486 1.93706 1.93968 2.56500 2.00600 2.05626 2.80904 2.90453 2.82624 2.81495 2.98126 1.92155 1.90320 2.10427 1.97501 1.88669 1.66196 2.05278 1.81416 1.88674 1.84446 1.91979 2.01781 2.16271 1.86963 1.82133 1.89015 2.17237 1.82027 2.13953 1.79169 1.84679 1.80816 1.85426 2.02965 1.86400 1.86226 1.86707 1.95785 2.14983 1.84547 3.09235 3.19976 3.04717 2.98601 3.00645 2.92829 3.01310 3.25419 2.96053 3.11032 3.21570 3.31193 3.20032 3.12192 2.50746 -1.69932 0.40402 -0.76569 -2.83820 1.30147 0.42397 2.50003 -1.64121 3.09480 0.91828 -0.97374 1.01213 -1.16439 -3.05641 -1.11113 2.99554 1.10352 -0.05819 -0.53176 1.48766 2.04395 -0.04030 -2.12290 -0.05713 0.53276 -1.60604 -1.60939 2.53500 2.69518 0.55639 0.02082 2.12810 2.28011 -1.89580 -1.98118 0.12610 -3.12764 -1.16664 -1.09501 0.86599 0.86312 -1.32632 2.56304 -1.58098 -2.59150 1.35658 1.66079 -0.67432 3.02458 0.82385 0.69368 -1.50704 -0.06227 2.19951 1.12207 -1.02526 -1.08739 -3.01894 1.04630 -0.88526 0.04930 2.01012 -1.92159 0.03923 -0.92703 1.46035 0.00005 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00022 0.00007 -0.00064 0.00024 0.00002 -0.00049 0.00006 0.00004 -0.00009 0.00002 -0.00108 0.00020 0.00008 -0.00000 0.00012 -0.00004 -0.00009 0.00004 -0.00051 0.00013 0.00009 0.00001 -0.00010 -0.00005 0.00011 -0.00002 0.00002 0.00005 -0.00429 -0.00090 0.00097 -0.00058 -0.00025 0.00182 0.00367 0.00228 0.00007 0.00057 0.00159 -0.00100 -0.00184 0.00055 -0.00029 0.00026 -0.00108 -0.00006 -0.00044 0.00001 -0.00030 -0.00005 0.00048 0.00019 -0.00021 0.00007 -0.00318 -0.00130 -0.00056 0.00020 0.00057 0.00051 0.00041 -0.00031 -0.00014 0.00087 0.00165 0.00027 -0.00036 -0.00038 0.00033 -0.00023 -0.00004 -0.00025 -0.00045 -0.00018 0.00037 -0.00039 -0.00049 0.00009 0.00017 0.00005 -0.00045 -0.00056 -0.00048 -0.00049 -0.00036 -0.00041 0.00299 0.00283 0.00287 -0.00003 0.00079 -0.00123 0.00001 0.00083 -0.00119 -0.00000 0.00082 -0.00120 -0.00026 0.01255 -0.01732 -0.00164 -0.00030 0.00954 0.00578 -0.00262 -0.00207 -0.00264 -0.00210 -0.00044 0.00010 0.00139 0.00103 0.00096 0.00060 -0.00034 -0.00071 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1.90377 2.10586 1.97401 1.88485 1.66251 2.05249 1.81442 1.88566 1.84440 1.91935 2.01782 2.16241 1.86959 1.82181 1.89035 2.17215 1.82034 2.13636 1.79038 1.84622 1.80836 1.85483 2.03016 1.86441 1.86195 1.86692 1.95870 2.15148 1.84575 3.09199 3.19938 3.04750 2.98577 3.00641 2.92804 3.01265 3.25401 2.96090 3.10993 3.21522 3.31202 3.20049 3.12197 2.50701 -1.69989 0.40354 -0.76618 -2.83856 1.30106 0.42697 2.50287 -1.63834 3.09477 0.91908 -0.97497 1.01214 -1.16355 -3.05760 -1.11113 2.99636 1.10232 -0.05846 -0.51922 1.47035 2.04230 -0.04062 -2.11336 -0.05135 0.53014 -1.60811 -1.61203 2.53291 2.69474 0.55649 0.02221 2.12913 2.28107 -1.89520 -1.98152 0.12540 -3.12761 -1.16675 -1.09577 0.86509 0.85572 -1.33343 2.56946 -1.57439 -2.59065 1.35749 1.66204 -0.67301 3.02262 0.81853 0.69154 -1.51255 -0.07759 2.17947 1.12322 -1.02506 -1.08729 -3.01853 1.04658 -0.88466 0.04819 2.00920 -1.92349 0.03752 -0.90923 1.48139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.011124 0.001968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.797614e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9210936217 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) -0.0332664343 0.000000 1.418063 0.000000 1.412786 2.306196 0.000000 1.417515 2.305356 2.306203 0.000000 2.011016 3.168651 2.567632 2.613119 0.000000 3.425354 3.282370 3.329356 4.839992 3.621965 0.000000 5.354751 4.732340 6.730483 5.153443 5.982534 6.990401 0.000000 4.058707 3.532347 4.626718 5.293760 4.157246 2.080861 5.690503 0.000000 3.892613 3.751131 5.262780 4.010011 3.813940 5.270864 2.539071 4.105758 0.000000 2.656080 2.837501 3.059556 3.947259 2.341122 1.548717 5.992959 1.973886 3.965558 0.000000 2.886779 3.160600 4.117684 3.302134 2.337476 4.154876 3.972814 3.447240 1.555241 2.688672 0.000000 4.027638 3.534349 5.382992 3.653821 4.890262 6.228434 1.570881 5.359444 2.326287 5.221484 3.311778 0.000000 6.133448 5.993313 7.087762 6.900690 5.313608 5.233908 5.587486 3.549605 3.758830 4.276108 3.675270 5.915458 0.000000 4.860557 4.709544 5.982416 5.478678 4.261527 4.752154 4.202697 3.155817 2.185006 3.558688 2.252932 4.365082 1.587578 0.000000 3.979918 3.614898 3.274923 5.223512 5.018511 2.442111 8.061156 4.095628 6.862901 3.660721 5.896412 7.074797 7.534883 6.864715 0.000000 2.753819 2.898302 1.842060 3.987156 3.648401 2.213268 7.534683 4.013383 6.073433 2.864551 4.925103 6.392476 7.088379 6.268927 1.543615 0.000000 3.082735 1.795426 4.038362 3.810206 4.382559 3.715688 3.811964 3.003863 3.373065 3.380354 3.387203 3.134897 5.319260 4.107830 4.334671 4.143234 0.000000 4.072722 3.031329 5.263633 4.498082 5.013808 4.855600 2.482939 3.575400 2.617421 4.220947 3.315235 2.374499 4.808167 3.527015 5.821595 5.568880 1.532950 0.000000 4.993441 4.443977 5.866420 5.982500 4.872887 3.706070 4.981190 1.662889 3.519870 3.155709 3.376508 5.093341 2.252232 2.052489 5.716254 5.563689 3.479553 3.295773 0.000000 4.286531 3.348887 5.159672 5.263149 4.839434 3.405147 4.400277 1.673009 3.493038 3.128908 3.483075 4.308245 3.788258 3.046512 4.827667 4.835465 2.026610 2.146768 1.642157 0.000000 2.736238 2.777409 3.861466 1.770672 3.961264 5.863373 3.825135 5.777753 3.543799 4.937251 3.579610 2.256937 7.039081 5.478779 6.252433 5.290854 3.565164 3.775034 6.101878 5.219183 0.000000 4.239244 4.272599 5.350940 3.128744 5.178548 7.337142 3.679914 7.041818 4.055303 6.315475 4.502958 2.366722 7.789615 6.203735 7.780335 6.833518 4.742205 4.538067 7.100709 6.299436 1.544945 0.000000 1.465129 2.327269 2.371742 2.377745 0.963210 3.096712 5.299892 3.420113 3.250936 1.788336 1.851477 4.231522 4.926493 3.767192 4.508215 3.288121 3.425077 4.107152 4.165522 3.944548 3.507911 4.829454 0.000000 3.458565 3.363653 3.696576 4.810627 3.305066 0.983536 6.465882 1.433667 4.577682 0.982569 3.465792 5.833736 4.266397 3.831301 3.389326 2.995645 3.583534 4.463844 2.901939 2.932490 5.719220 7.109903 2.759696 0.000000 3.801436 3.890199 5.072923 4.098602 3.267625 4.848555 3.502309 3.758832 0.974125 3.428940 0.977367 3.221512 3.168348 1.650900 6.680136 5.814953 3.728361 3.241540 3.227171 3.546557 4.039339 4.705337 2.825698 4.067824 0.000000 4.409088 3.808223 5.785829 4.298261 5.076903 6.090276 0.961985 4.917051 1.873560 5.080533 3.146559 0.990544 5.167813 3.682162 7.169015 6.590749 3.011628 1.850545 4.396985 3.742201 3.131461 3.330914 4.362662 5.591050 2.829703 0.000000 5.535566 5.244876 6.565971 6.289927 4.997507 4.835976 4.763257 3.008015 3.067832 3.881995 3.153352 5.089133 0.961031 0.997457 7.003445 6.597121 4.431013 3.856226 1.564380 2.939758 6.302173 7.067005 4.467164 3.905431 2.633710 4.317131 0.000000 3.518006 3.433262 2.783941 4.835440 4.245653 1.785812 7.893271 3.709174 6.427448 2.931948 5.309698 6.888418 6.975603 6.335192 0.961706 0.973465 4.324221 5.746109 5.349144 4.679032 6.030849 7.574181 3.830391 2.734378 6.132047 6.967763 6.518003 0.000000 3.932808 2.734673 4.943979 4.619782 4.984795 4.168001 3.459107 2.962448 3.269106 3.809290 3.591694 3.206913 4.888265 3.771627 5.018402 4.951602 0.972811 0.977855 3.015810 1.526478 4.188341 5.172636 4.031026 3.888209 3.689470 2.799354 3.954230 5.014086 0.000000 4.678391 3.951538 5.421317 5.780672 4.884554 3.094211 5.199666 1.056559 3.937522 2.905935 3.685400 5.142857 3.245250 2.899332 4.872963 4.907508 2.932153 3.112969 1.014533 1.028617 5.960366 7.085379 4.088437 2.485969 3.747663 4.546308 2.563906 4.616132 2.549912 0.000000 3.618731 3.434116 4.796772 2.738814 4.754081 6.542941 3.186198 6.197061 3.517658 5.596908 3.956436 1.699489 7.186503 5.602566 6.981851 6.129868 3.790552 3.651199 6.304043 5.402926 0.976225 0.961572 4.256560 6.332896 4.200504 2.680837 6.411104 6.813132 4.237127 6.220767 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,.9011,-.4256;-1.0242,.6375,.8574;-2.9433,.5793,-.4202;-1.4143,2.281,-.7115;-1.2094,.1974,-2.2751;-1.7361,-2.4781,.1089;3.4714,2.1144,.9196;.3214,-2.5958,.3965;2.2956,.7687,-.8841;-.8654,-1.6255,-.847;1.004,.1844,-1.5239;1.9737,2.4968,.6396;3.1514,-2.7906,-1.7372;2.6494,-1.3417,-1.3259;-3.4965,-1.8659,1.6869;-3.3656,-1.0106,.4086;.3866,.057,1.8041;1.8834,.3584,1.6678;1.9682,-2.5746,.167;1.3191,-1.6945,1.392;-.1207,3.1584,.1205;.7603,4.4202,-.0156;-.8397,.077,-1.3938;-.881,-2.4882,-.3769;1.9798,.1481,-1.5654;2.6157,1.7437,.6834;2.9679,-2.2229,-.9838;-3.3094,-1.9223,.7453;1.2615,-.3065,2.0248;1.256,-2.5896,.8893;.6846,3.5902,.464; 0.4854560 0.4425243 0.2971859 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= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99380589071 -1012.99380589 1 1.009883029503e+03 -4.578006339364e+03 1.467241676782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.23% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.54D+00 1.93D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.20D-02 1.52D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.31D-05 9.94D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.33D-07 2.94D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.21D-10 9.44D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.94D-14 2.20D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.47D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.698 0.024 97.392 -0.762 -0.015 84.687 112.726 -0.347 111.605 0.515 -0.897 106.245 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18616.100S Wed Mar 13 19:30:27 2024 -24.65037 -24.64656 -24.64343 -19.18198 -19.15637 -19.14783 -19.14672 -19.14183 -19.13850 -19.13825 -19.13807 -19.12635 -6.86135 -1.20319 -1.16100 -1.15760 -1.09004 -1.05006 -1.03792 -1.03666 -1.03416 -1.02782 -1.02595 -1.01680 -1.00967 -0.59056 -0.58807 -0.58482 -0.57361 -0.56299 -0.56230 -0.55354 -0.55330 -0.54942 -0.54147 -0.52672 -0.50619 -0.50075 -0.46291 -0.45755 -0.44468 -0.42940 -0.42419 -0.41978 -0.41889 -0.41166 -0.40357 -0.40248 -0.39529 -0.38722 -0.38406 -0.37303 -0.36674 -0.35436 -0.34659 -0.34252 -0.34113 -0.34030 -0.33302 -0.32940 -0.32571 -0.01871 0.00232 0.01476 0.01601 0.03320 0.05479 0.05884 0.07596 0.08471 0.08898 0.09614 0.10786 0.11214 0.11746 0.12294 0.12486 0.13152 0.14038 0.14553 0.15001 0.15908 0.16341 0.16847 0.17098 0.17221 0.18080 0.18622 0.19072 0.20207 0.20255 0.20579 0.21665 0.21709 0.22017 0.22410 0.23146 0.23970 0.24470 0.24877 0.25343 0.25869 0.26442 0.26585 0.27240 0.27621 0.28216 0.28349 0.28637 0.29071 0.29528 0.29894 0.30523 0.31200 0.31696 0.32428 0.33050 0.33893 0.34970 0.35877 0.36699 0.37333 0.38114 0.38575 0.40292 0.41987 0.42620 0.43702 0.44912 0.46207 0.47060 0.48831 0.49048 0.49387 0.50337 0.50791 0.51225 0.52440 0.53325 0.54477 0.55636 0.55875 0.56711 0.57335 0.58570 0.60281 0.60769 0.61320 0.61902 0.63322 0.63967 0.64881 0.65109 0.67129 0.68322 0.70156 0.77635 0.91928 0.92871 0.94038 0.95114 0.96353 0.96534 0.97247 0.97916 0.98843 1.00090 1.00239 1.00761 1.01807 1.02974 1.04147 1.05078 1.05266 1.05946 1.06748 1.07167 1.07303 1.08790 1.08943 1.09884 1.10930 1.11347 1.15274 1.16307 1.19718 1.20262 1.21946 1.24407 1.25044 1.25943 1.27343 1.28064 1.29491 1.30752 1.32420 1.33164 1.33286 1.33845 1.34845 1.35443 1.36133 1.37790 1.38591 1.39174 1.39722 1.40510 1.41072 1.41925 1.43113 1.43708 1.44777 1.45805 1.46830 1.48561 1.50244 1.50436 1.51104 1.53691 1.54401 1.55156 1.56720 1.57046 1.57753 1.59171 1.60298 1.61618 1.63312 1.65230 1.66986 1.68113 1.68778 1.70858 1.71880 1.74642 1.76111 1.76422 1.78291 1.80354 1.84775 1.85741 1.87847 1.91998 2.00225 2.00910 2.01375 2.01811 2.02713 2.07858 2.10837 2.15596 2.17714 2.20826 2.21592 2.23764 2.26713 2.27122 2.28632 2.29638 2.31460 2.33171 2.35461 2.36393 2.39930 2.41476 2.43618 2.45246 2.47196 2.48069 2.49324 2.51313 2.60926 2.63795 2.65925 2.66845 2.67773 2.70418 2.71327 2.73085 2.74653 2.76167 2.79227 2.81445 2.83353 2.89427 3.05274 3.06827 3.09557 3.09668 3.10771 3.10872 3.11777 3.12207 3.13628 3.14579 3.15025 3.15888 3.16713 3.17092 3.19753 3.22368 3.23100 3.27867 3.28736 3.29592 3.29832 3.30322 3.32092 3.32596 3.34641 3.35312 3.51131 3.55279 3.67335 3.68317 3.69185 3.69577 3.70567 3.71338 3.76184 3.77975 3.80097 3.81966 3.82151 3.82815 3.84197 3.85586 3.86823 3.87956 3.88164 3.88991 3.90092 3.91198 3.91509 3.92381 3.94681 3.95087 3.97093 3.97474 4.09553 4.22307 4.24420 4.36561 4.65079 4.68718 4.94845 4.95167 4.96135 4.98427 4.99271 4.99788 5.06159 5.11787 5.14228 5.30861 5.33312 5.35107 5.37422 5.37621 5.42192 5.43346 5.48016 5.55500 5.62748 5.63283 5.65207 5.65832 5.66817 5.68435 5.72395 5.76781 5.80014 6.33644 6.35108 6.40159 6.40985 6.44715 6.49135 6.50431 6.67463 6.69256 14.55974 49.84692 49.86398 49.87326 49.89549 49.90283 49.91240 49.93667 49.94460 49.96085 66.83355 66.84547 66.86648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.945403 -0.472279 -0.393356 -0.374499 0.281182 0.434690 0.301400 0.500164 0.341006 0.362745 0.307977 0.425143 0.285457 0.385701 0.266164 0.288212 0.280474 0.363728 0.445664 0.424030 0.329071 0.279539 -0.787637 -0.750362 -0.596181 -0.768743 -0.684070 -0.589967 -0.584492 -0.615242 -0.630922 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.945403 -0.472279 -0.393356 -0.374499 -0.506455 0.047073 0.052803 -0.042200 -0.012912 -0.035592 0.059710 0.754616 -0.022311 0.00000 1.33337990e+00 4.35693521e-01 -3.13387594e-01 9.86978670e+01 2.42211643e-02 9.73921639e+01 -7.62125590e-01 -1.54175084e-02 8.46869762e+01 -2.3354 -0.0011 -0.0009 0.0005 4.0608 5.4940 27.1524 34.7968 43.4463 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 27.1432 34.7893 43.4448 54.3518 58.5715 68.8584 74.0217 76.7724 89.0688 96.7888 105.9635 148.4541 156.7950 172.2223 183.1475 186.6703 195.0263 204.5706 216.1512 224.5059 227.2651 284.6354 287.4095 289.5938 306.0053 322.5240 346.9256 356.1459 361.1764 385.0385 400.1707 428.2354 432.6326 483.7309 497.4296 510.4810 516.0844 525.0127 558.8007 594.7134 623.4648 641.7293 673.2645 692.7581 708.5798 731.7423 749.9775 752.5373 800.9345 853.0885 871.2056 923.3999 953.1599 971.5707 1007.9769 1030.4547 1036.7035 1088.9681 1176.3047 1455.5226 1640.7538 1647.1187 1661.4972 1679.8683 1701.1517 1726.3244 1731.6295 1783.2947 1819.2583 2205.6186 2666.9258 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF405 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9210936217 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) -0.0332664343 0.000000 1.418063 0.000000 1.412786 2.306196 0.000000 1.417515 2.305356 2.306203 0.000000 2.011016 3.168651 2.567632 2.613119 0.000000 3.425354 3.282370 3.329356 4.839992 3.621965 0.000000 5.354751 4.732340 6.730483 5.153443 5.982534 6.990401 0.000000 4.058707 3.532347 4.626718 5.293760 4.157246 2.080861 5.690503 0.000000 3.892613 3.751131 5.262780 4.010011 3.813940 5.270864 2.539071 4.105758 0.000000 2.656080 2.837501 3.059556 3.947259 2.341122 1.548717 5.992959 1.973886 3.965558 0.000000 2.886779 3.160600 4.117684 3.302134 2.337476 4.154876 3.972814 3.447240 1.555241 2.688672 0.000000 4.027638 3.534349 5.382992 3.653821 4.890262 6.228434 1.570881 5.359444 2.326287 5.221484 3.311778 0.000000 6.133448 5.993313 7.087762 6.900690 5.313608 5.233908 5.587486 3.549605 3.758830 4.276108 3.675270 5.915458 0.000000 4.860557 4.709544 5.982416 5.478678 4.261527 4.752154 4.202697 3.155817 2.185006 3.558688 2.252932 4.365082 1.587578 0.000000 3.979918 3.614898 3.274923 5.223512 5.018511 2.442111 8.061156 4.095628 6.862901 3.660721 5.896412 7.074797 7.534883 6.864715 0.000000 2.753819 2.898302 1.842060 3.987156 3.648401 2.213268 7.534683 4.013383 6.073433 2.864551 4.925103 6.392476 7.088379 6.268927 1.543615 0.000000 3.082735 1.795426 4.038362 3.810206 4.382559 3.715688 3.811964 3.003863 3.373065 3.380354 3.387203 3.134897 5.319260 4.107830 4.334671 4.143234 0.000000 4.072722 3.031329 5.263633 4.498082 5.013808 4.855600 2.482939 3.575400 2.617421 4.220947 3.315235 2.374499 4.808167 3.527015 5.821595 5.568880 1.532950 0.000000 4.993441 4.443977 5.866420 5.982500 4.872887 3.706070 4.981190 1.662889 3.519870 3.155709 3.376508 5.093341 2.252232 2.052489 5.716254 5.563689 3.479553 3.295773 0.000000 4.286531 3.348887 5.159672 5.263149 4.839434 3.405147 4.400277 1.673009 3.493038 3.128908 3.483075 4.308245 3.788258 3.046512 4.827667 4.835465 2.026610 2.146768 1.642157 0.000000 2.736238 2.777409 3.861466 1.770672 3.961264 5.863373 3.825135 5.777753 3.543799 4.937251 3.579610 2.256937 7.039081 5.478779 6.252433 5.290854 3.565164 3.775034 6.101878 5.219183 0.000000 4.239244 4.272599 5.350940 3.128744 5.178548 7.337142 3.679914 7.041818 4.055303 6.315475 4.502958 2.366722 7.789615 6.203735 7.780335 6.833518 4.742205 4.538067 7.100709 6.299436 1.544945 0.000000 1.465129 2.327269 2.371742 2.377745 0.963210 3.096712 5.299892 3.420113 3.250936 1.788336 1.851477 4.231522 4.926493 3.767192 4.508215 3.288121 3.425077 4.107152 4.165522 3.944548 3.507911 4.829454 0.000000 3.458565 3.363653 3.696576 4.810627 3.305066 0.983536 6.465882 1.433667 4.577682 0.982569 3.465792 5.833736 4.266397 3.831301 3.389326 2.995645 3.583534 4.463844 2.901939 2.932490 5.719220 7.109903 2.759696 0.000000 3.801436 3.890199 5.072923 4.098602 3.267625 4.848555 3.502309 3.758832 0.974125 3.428940 0.977367 3.221512 3.168348 1.650900 6.680136 5.814953 3.728361 3.241540 3.227171 3.546557 4.039339 4.705337 2.825698 4.067824 0.000000 4.409088 3.808223 5.785829 4.298261 5.076903 6.090276 0.961985 4.917051 1.873560 5.080533 3.146559 0.990544 5.167813 3.682162 7.169015 6.590749 3.011628 1.850545 4.396985 3.742201 3.131461 3.330914 4.362662 5.591050 2.829703 0.000000 5.535566 5.244876 6.565971 6.289927 4.997507 4.835976 4.763257 3.008015 3.067832 3.881995 3.153352 5.089133 0.961031 0.997457 7.003445 6.597121 4.431013 3.856226 1.564380 2.939758 6.302173 7.067005 4.467164 3.905431 2.633710 4.317131 0.000000 3.518006 3.433262 2.783941 4.835440 4.245653 1.785812 7.893271 3.709174 6.427448 2.931948 5.309698 6.888418 6.975603 6.335192 0.961706 0.973465 4.324221 5.746109 5.349144 4.679032 6.030849 7.574181 3.830391 2.734378 6.132047 6.967763 6.518003 0.000000 3.932808 2.734673 4.943979 4.619782 4.984795 4.168001 3.459107 2.962448 3.269106 3.809290 3.591694 3.206913 4.888265 3.771627 5.018402 4.951602 0.972811 0.977855 3.015810 1.526478 4.188341 5.172636 4.031026 3.888209 3.689470 2.799354 3.954230 5.014086 0.000000 4.678391 3.951538 5.421317 5.780672 4.884554 3.094211 5.199666 1.056559 3.937522 2.905935 3.685400 5.142857 3.245250 2.899332 4.872963 4.907508 2.932153 3.112969 1.014533 1.028617 5.960366 7.085379 4.088437 2.485969 3.747663 4.546308 2.563906 4.616132 2.549912 0.000000 3.618731 3.434116 4.796772 2.738814 4.754081 6.542941 3.186198 6.197061 3.517658 5.596908 3.956436 1.699489 7.186503 5.602566 6.981851 6.129868 3.790552 3.651199 6.304043 5.402926 0.976225 0.961572 4.256560 6.332896 4.200504 2.680837 6.411104 6.813132 4.237127 6.220767 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,.9011,-.4256;-1.0242,.6375,.8574;-2.9433,.5793,-.4202;-1.4143,2.281,-.7115;-1.2094,.1974,-2.2751;-1.7361,-2.4781,.1089;3.4714,2.1144,.9196;.3214,-2.5958,.3965;2.2956,.7687,-.8841;-.8654,-1.6255,-.847;1.004,.1844,-1.5239;1.9737,2.4968,.6396;3.1514,-2.7906,-1.7372;2.6494,-1.3417,-1.3259;-3.4965,-1.8659,1.6869;-3.3656,-1.0106,.4086;.3866,.057,1.8041;1.8834,.3584,1.6678;1.9682,-2.5746,.167;1.3191,-1.6945,1.392;-.1207,3.1584,.1205;.7603,4.4202,-.0156;-.8397,.077,-1.3938;-.881,-2.4882,-.3769;1.9798,.1481,-1.5654;2.6157,1.7437,.6834;2.9679,-2.2229,-.9838;-3.3094,-1.9223,.7453;1.2615,-.3065,2.0248;1.256,-2.5896,.8893;.6846,3.5902,.464; 0.4854560 0.4425243 0.2971859 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= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99380589070 -1012.99380589 1 1.009883025657e+03 -4.578006337864e+03 1.467241679128e+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. PT160.900S Wed Mar 13 19:30:48 2024 -24.65037 -24.64656 -24.64343 -19.18198 -19.15637 -19.14783 -19.14672 -19.14183 -19.13850 -19.13825 -19.13807 -19.12635 -6.86135 -1.20319 -1.16100 -1.15760 -1.09004 -1.05006 -1.03792 -1.03666 -1.03416 -1.02782 -1.02595 -1.01680 -1.00967 -0.59056 -0.58807 -0.58482 -0.57361 -0.56299 -0.56230 -0.55354 -0.55330 -0.54942 -0.54147 -0.52672 -0.50619 -0.50075 -0.46291 -0.45755 -0.44468 -0.42940 -0.42419 -0.41978 -0.41889 -0.41166 -0.40357 -0.40248 -0.39529 -0.38722 -0.38406 -0.37303 -0.36674 -0.35436 -0.34659 -0.34252 -0.34113 -0.34030 -0.33302 -0.32940 -0.32571 -0.01871 0.00232 0.01476 0.01601 0.03320 0.05479 0.05884 0.07596 0.08471 0.08898 0.09614 0.10786 0.11214 0.11746 0.12294 0.12486 0.13152 0.14038 0.14553 0.15001 0.15908 0.16341 0.16847 0.17098 0.17221 0.18080 0.18622 0.19072 0.20207 0.20255 0.20579 0.21665 0.21709 0.22017 0.22410 0.23146 0.23970 0.24470 0.24877 0.25343 0.25869 0.26442 0.26585 0.27240 0.27621 0.28216 0.28349 0.28637 0.29071 0.29528 0.29894 0.30523 0.31200 0.31696 0.32428 0.33050 0.33893 0.34970 0.35877 0.36699 0.37333 0.38114 0.38575 0.40292 0.41987 0.42620 0.43702 0.44912 0.46207 0.47060 0.48831 0.49048 0.49387 0.50337 0.50791 0.51225 0.52440 0.53325 0.54477 0.55636 0.55875 0.56712 0.57335 0.58570 0.60281 0.60769 0.61320 0.61902 0.63322 0.63967 0.64881 0.65109 0.67129 0.68322 0.70156 0.77635 0.91928 0.92871 0.94038 0.95114 0.96353 0.96534 0.97247 0.97916 0.98843 1.00090 1.00239 1.00761 1.01807 1.02974 1.04147 1.05078 1.05266 1.05946 1.06748 1.07167 1.07303 1.08790 1.08943 1.09884 1.10930 1.11347 1.15274 1.16307 1.19718 1.20262 1.21946 1.24407 1.25044 1.25943 1.27343 1.28064 1.29491 1.30752 1.32420 1.33164 1.33286 1.33845 1.34845 1.35443 1.36133 1.37790 1.38591 1.39174 1.39722 1.40510 1.41072 1.41925 1.43113 1.43708 1.44777 1.45805 1.46830 1.48561 1.50244 1.50436 1.51104 1.53691 1.54401 1.55156 1.56720 1.57046 1.57753 1.59171 1.60298 1.61618 1.63312 1.65230 1.66986 1.68113 1.68778 1.70858 1.71880 1.74642 1.76111 1.76422 1.78291 1.80354 1.84775 1.85741 1.87847 1.91998 2.00225 2.00910 2.01375 2.01811 2.02713 2.07858 2.10837 2.15596 2.17714 2.20826 2.21592 2.23764 2.26713 2.27122 2.28632 2.29638 2.31460 2.33171 2.35461 2.36393 2.39930 2.41476 2.43618 2.45246 2.47196 2.48069 2.49324 2.51313 2.60926 2.63795 2.65925 2.66845 2.67773 2.70418 2.71327 2.73085 2.74653 2.76167 2.79227 2.81445 2.83353 2.89427 3.05274 3.06827 3.09557 3.09668 3.10771 3.10872 3.11777 3.12207 3.13628 3.14579 3.15025 3.15888 3.16713 3.17092 3.19753 3.22368 3.23100 3.27867 3.28736 3.29592 3.29832 3.30322 3.32092 3.32596 3.34642 3.35312 3.51131 3.55279 3.67335 3.68317 3.69185 3.69577 3.70567 3.71338 3.76184 3.77975 3.80097 3.81966 3.82151 3.82815 3.84197 3.85586 3.86823 3.87956 3.88164 3.88991 3.90092 3.91198 3.91509 3.92381 3.94681 3.95087 3.97093 3.97474 4.09553 4.22307 4.24420 4.36561 4.65079 4.68718 4.94845 4.95167 4.96135 4.98427 4.99271 4.99788 5.06159 5.11787 5.14228 5.30861 5.33312 5.35107 5.37422 5.37621 5.42192 5.43346 5.48016 5.55500 5.62748 5.63283 5.65207 5.65832 5.66817 5.68435 5.72395 5.76781 5.80014 6.33644 6.35108 6.40159 6.40986 6.44715 6.49135 6.50431 6.67463 6.69256 14.55974 49.84692 49.86398 49.87326 49.89549 49.90283 49.91240 49.93667 49.94460 49.96085 66.83355 66.84547 66.86648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.945403 -0.472279 -0.393356 -0.374499 0.281182 0.434690 0.301400 0.500164 0.341006 0.362745 0.307977 0.425143 0.285457 0.385701 0.266164 0.288212 0.280474 0.363728 0.445664 0.424030 0.329071 0.279539 -0.787637 -0.750361 -0.596181 -0.768743 -0.684070 -0.589967 -0.584492 -0.615242 -0.630922 -0.00000 3.3891 1.1074 -0.7966 3.6534 -79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320 -2.1760 3.8829 -1.7069 6.6220 -5.0664 1.2320 43.3259 73.0916 -19.7436 51.1630 17.1900 24.6659 -22.9472 -15.7285 -16.3618 30.9172 -1932.2571 -1527.3652 -591.5474 72.4153 -53.7688 15.4415 -16.6256 -31.5893 12.2019 -578.2273 -353.7011 -391.0989 50.9792 -73.1963 -7.6392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF405 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938059 RMSD=1.901e-09 Dipole=1.1328609,0.4996397,-0.7300198 Quadrupole=5.6303618,0.2175858,-5.8479476,-0.368002,-2.5407452,2.4459001 PG=C01 [X(B1F3H18O9)] 0 0.118758337 -0.9885174227 1.4616141959 0 -0.3873675712 -1.3047209356 0.1752419221 0 -0.811151909 -1.4058536789 2.4399093716 0 1.3396460595 -1.6823545993 1.6549325639 0 0.626012297 0.7213220353 2.39076913 0 -2.6914159968 0.9015748768 0.948268897 0 2.9272867813 -0.2735445452 -3.0410894534 0 -1.8755051057 1.7582055298 -0.763588941 0 2.1715807645 1.1386117504 -1.0709100964 0 -1.1916754078 1.280216435 1.0253017515 0 1.3856281299 1.3103664626 0.2600873422 0 2.5835209049 -1.0560628153 -1.7230764155 0 0.3770160205 4.423675845 -1.4125197162 0 1.0011367266 2.9788729683 -1.2041377183 0 -3.8464711202 -1.2325558655 1.2225643466 0 -2.5692137613 -1.0083811106 2.0598856535 0 -0.5370300462 -0.8147733793 -1.5455450822 0 0.4984654772 -0.2522170212 -2.5259601471 0 -0.9278278983 2.6323398652 -1.8138257898 0 -1.1666756008 1.0319227761 -2.0936389509 0 2.2540959469 -2.1620214606 0.2165368754 0 3.6854475602 -2.5293098905 -0.2342265235 0 0.3210742968 0.4616009241 1.5147942395 0 -2.0475631335 1.5820900127 0.6487775716 0 1.8681828339 1.8065201799 -0.4299982643 0 2.3330063979 -0.2794925112 -2.2846436156 0 0.3578587739 3.5205511492 -1.740512835 0 -3.3641165169 -0.5633074327 1.7168514524 0 -0.4651294389 -0.2962555796 -2.3655031985 0 -1.6263617751 1.8973283549 -1.7808842907 0 2.8190289736 -2.2825379169 -0.5704452749 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1188,-.9885,1.4616;-.3874,-1.3047,.1752;-.8112,-1.4059,2.4399;1.3396,-1.6824,1.6549;.626,.7213,2.3908;-2.6914,.9016,.9483;2.9273,-.2735,-3.0411;-1.8755,1.7582,-.7636;2.1716,1.1386,-1.0709;-1.1917,1.2802,1.0253;1.3856,1.3104,.2601;2.5835,-1.0561,-1.7231;.377,4.4237,-1.4125;1.0011,2.9789,-1.2041;-3.8465,-1.2326,1.2226;-2.5692,-1.0084,2.0599;-.537,-.8148,-1.5455;.4985,-.2522,-2.526;-.9278,2.6323,-1.8138;-1.1667,1.0319,-2.0936;2.2541,-2.162,.2165;3.6854,-2.5293,-.2342;.3211,.4616,1.5148;-2.0476,1.5821,.6488;1.8682,1.8065,-.43;2.333,-.2795,-2.2846;.3579,3.5206,-1.7405;-3.3641,-.5633,1.7169;-.4651,-.2963,-2.3655;-1.6264,1.8973,-1.7809;2.819,-2.2825,-.5704; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF405 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9210936217 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) -0.0332664343 0.000000 1.418063 0.000000 1.412786 2.306196 0.000000 1.417515 2.305356 2.306203 0.000000 2.011016 3.168651 2.567632 2.613119 0.000000 3.425354 3.282370 3.329356 4.839992 3.621965 0.000000 5.354751 4.732340 6.730483 5.153443 5.982534 6.990401 0.000000 4.058707 3.532347 4.626718 5.293760 4.157246 2.080861 5.690503 0.000000 3.892613 3.751131 5.262780 4.010011 3.813940 5.270864 2.539071 4.105758 0.000000 2.656080 2.837501 3.059556 3.947259 2.341122 1.548717 5.992959 1.973886 3.965558 0.000000 2.886779 3.160600 4.117684 3.302134 2.337476 4.154876 3.972814 3.447240 1.555241 2.688672 0.000000 4.027638 3.534349 5.382992 3.653821 4.890262 6.228434 1.570881 5.359444 2.326287 5.221484 3.311778 0.000000 6.133448 5.993313 7.087762 6.900690 5.313608 5.233908 5.587486 3.549605 3.758830 4.276108 3.675270 5.915458 0.000000 4.860557 4.709544 5.982416 5.478678 4.261527 4.752154 4.202697 3.155817 2.185006 3.558688 2.252932 4.365082 1.587578 0.000000 3.979918 3.614898 3.274923 5.223512 5.018511 2.442111 8.061156 4.095628 6.862901 3.660721 5.896412 7.074797 7.534883 6.864715 0.000000 2.753819 2.898302 1.842060 3.987156 3.648401 2.213268 7.534683 4.013383 6.073433 2.864551 4.925103 6.392476 7.088379 6.268927 1.543615 0.000000 3.082735 1.795426 4.038362 3.810206 4.382559 3.715688 3.811964 3.003863 3.373065 3.380354 3.387203 3.134897 5.319260 4.107830 4.334671 4.143234 0.000000 4.072722 3.031329 5.263633 4.498082 5.013808 4.855600 2.482939 3.575400 2.617421 4.220947 3.315235 2.374499 4.808167 3.527015 5.821595 5.568880 1.532950 0.000000 4.993441 4.443977 5.866420 5.982500 4.872887 3.706070 4.981190 1.662889 3.519870 3.155709 3.376508 5.093341 2.252232 2.052489 5.716254 5.563689 3.479553 3.295773 0.000000 4.286531 3.348887 5.159672 5.263149 4.839434 3.405147 4.400277 1.673009 3.493038 3.128908 3.483075 4.308245 3.788258 3.046512 4.827667 4.835465 2.026610 2.146768 1.642157 0.000000 2.736238 2.777409 3.861466 1.770672 3.961264 5.863373 3.825135 5.777753 3.543799 4.937251 3.579610 2.256937 7.039081 5.478779 6.252433 5.290854 3.565164 3.775034 6.101878 5.219183 0.000000 4.239244 4.272599 5.350940 3.128744 5.178548 7.337142 3.679914 7.041818 4.055303 6.315475 4.502958 2.366722 7.789615 6.203735 7.780335 6.833518 4.742205 4.538067 7.100709 6.299436 1.544945 0.000000 1.465129 2.327269 2.371742 2.377745 0.963210 3.096712 5.299892 3.420113 3.250936 1.788336 1.851477 4.231522 4.926493 3.767192 4.508215 3.288121 3.425077 4.107152 4.165522 3.944548 3.507911 4.829454 0.000000 3.458565 3.363653 3.696576 4.810627 3.305066 0.983536 6.465882 1.433667 4.577682 0.982569 3.465792 5.833736 4.266397 3.831301 3.389326 2.995645 3.583534 4.463844 2.901939 2.932490 5.719220 7.109903 2.759696 0.000000 3.801436 3.890199 5.072923 4.098602 3.267625 4.848555 3.502309 3.758832 0.974125 3.428940 0.977367 3.221512 3.168348 1.650900 6.680136 5.814953 3.728361 3.241540 3.227171 3.546557 4.039339 4.705337 2.825698 4.067824 0.000000 4.409088 3.808223 5.785829 4.298261 5.076903 6.090276 0.961985 4.917051 1.873560 5.080533 3.146559 0.990544 5.167813 3.682162 7.169015 6.590749 3.011628 1.850545 4.396985 3.742201 3.131461 3.330914 4.362662 5.591050 2.829703 0.000000 5.535566 5.244876 6.565971 6.289927 4.997507 4.835976 4.763257 3.008015 3.067832 3.881995 3.153352 5.089133 0.961031 0.997457 7.003445 6.597121 4.431013 3.856226 1.564380 2.939758 6.302173 7.067005 4.467164 3.905431 2.633710 4.317131 0.000000 3.518006 3.433262 2.783941 4.835440 4.245653 1.785812 7.893271 3.709174 6.427448 2.931948 5.309698 6.888418 6.975603 6.335192 0.961706 0.973465 4.324221 5.746109 5.349144 4.679032 6.030849 7.574181 3.830391 2.734378 6.132047 6.967763 6.518003 0.000000 3.932808 2.734673 4.943979 4.619782 4.984795 4.168001 3.459107 2.962448 3.269106 3.809290 3.591694 3.206913 4.888265 3.771627 5.018402 4.951602 0.972811 0.977855 3.015810 1.526478 4.188341 5.172636 4.031026 3.888209 3.689470 2.799354 3.954230 5.014086 0.000000 4.678391 3.951538 5.421317 5.780672 4.884554 3.094211 5.199666 1.056559 3.937522 2.905935 3.685400 5.142857 3.245250 2.899332 4.872963 4.907508 2.932153 3.112969 1.014533 1.028617 5.960366 7.085379 4.088437 2.485969 3.747663 4.546308 2.563906 4.616132 2.549912 0.000000 3.618731 3.434116 4.796772 2.738814 4.754081 6.542941 3.186198 6.197061 3.517658 5.596908 3.956436 1.699489 7.186503 5.602566 6.981851 6.129868 3.790552 3.651199 6.304043 5.402926 0.976225 0.961572 4.256560 6.332896 4.200504 2.680837 6.411104 6.813132 4.237127 6.220767 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,.9011,-.4256;-1.0242,.6375,.8574;-2.9433,.5793,-.4202;-1.4143,2.281,-.7115;-1.2094,.1974,-2.2751;-1.7361,-2.4781,.1089;3.4714,2.1144,.9196;.3214,-2.5958,.3965;2.2956,.7687,-.8841;-.8654,-1.6255,-.847;1.004,.1844,-1.5239;1.9737,2.4968,.6396;3.1514,-2.7906,-1.7372;2.6494,-1.3417,-1.3259;-3.4965,-1.8659,1.6869;-3.3656,-1.0106,.4086;.3866,.057,1.8041;1.8834,.3584,1.6678;1.9682,-2.5746,.167;1.3191,-1.6945,1.392;-.1207,3.1584,.1205;.7603,4.4202,-.0156;-.8397,.077,-1.3938;-.881,-2.4882,-.3769;1.9798,.1481,-1.5654;2.6157,1.7437,.6834;2.9679,-2.2229,-.9838;-3.3094,-1.9223,.7453;1.2615,-.3065,2.0248;1.256,-2.5896,.8893;.6846,3.5902,.464; 0.4854560 0.4425243 0.2971859 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= 1.40D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99380589070 -1012.99380589 1 1.009883025657e+03 -4.578006337864e+03 1.467241679128e+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. PT6028.800S Wed Mar 13 19:45:13 2024 -24.65037 -24.64656 -24.64343 -19.18198 -19.15637 -19.14783 -19.14672 -19.14183 -19.13850 -19.13825 -19.13807 -19.12635 -6.86135 -1.20319 -1.16100 -1.15760 -1.09004 -1.05006 -1.03792 -1.03666 -1.03416 -1.02782 -1.02595 -1.01680 -1.00967 -0.59056 -0.58807 -0.58482 -0.57361 -0.56299 -0.56230 -0.55354 -0.55330 -0.54942 -0.54147 -0.52672 -0.50619 -0.50075 -0.46291 -0.45755 -0.44468 -0.42940 -0.42419 -0.41978 -0.41889 -0.41166 -0.40357 -0.40248 -0.39529 -0.38722 -0.38406 -0.37303 -0.36674 -0.35436 -0.34659 -0.34252 -0.34113 -0.34030 -0.33302 -0.32940 -0.32571 -0.01871 0.00232 0.01476 0.01601 0.03320 0.05479 0.05884 0.07596 0.08471 0.08898 0.09614 0.10786 0.11214 0.11746 0.12294 0.12486 0.13152 0.14038 0.14553 0.15001 0.15908 0.16341 0.16847 0.17098 0.17221 0.18080 0.18622 0.19072 0.20207 0.20255 0.20579 0.21665 0.21709 0.22017 0.22410 0.23146 0.23970 0.24470 0.24877 0.25343 0.25869 0.26442 0.26585 0.27240 0.27621 0.28216 0.28349 0.28637 0.29071 0.29528 0.29894 0.30523 0.31200 0.31696 0.32428 0.33050 0.33893 0.34970 0.35877 0.36699 0.37333 0.38114 0.38575 0.40292 0.41987 0.42620 0.43702 0.44912 0.46207 0.47060 0.48831 0.49048 0.49387 0.50337 0.50791 0.51225 0.52440 0.53325 0.54477 0.55636 0.55875 0.56712 0.57335 0.58570 0.60281 0.60769 0.61320 0.61902 0.63322 0.63967 0.64881 0.65109 0.67129 0.68322 0.70156 0.77635 0.91928 0.92871 0.94038 0.95114 0.96353 0.96534 0.97247 0.97916 0.98843 1.00090 1.00239 1.00761 1.01807 1.02974 1.04147 1.05078 1.05266 1.05946 1.06748 1.07167 1.07303 1.08790 1.08943 1.09884 1.10930 1.11347 1.15274 1.16307 1.19718 1.20262 1.21946 1.24407 1.25044 1.25943 1.27343 1.28064 1.29491 1.30752 1.32420 1.33164 1.33286 1.33845 1.34845 1.35443 1.36133 1.37790 1.38591 1.39174 1.39722 1.40510 1.41072 1.41925 1.43113 1.43708 1.44777 1.45805 1.46830 1.48561 1.50244 1.50436 1.51104 1.53691 1.54401 1.55156 1.56720 1.57046 1.57753 1.59171 1.60298 1.61618 1.63312 1.65230 1.66986 1.68113 1.68778 1.70858 1.71880 1.74642 1.76111 1.76422 1.78291 1.80354 1.84775 1.85741 1.87847 1.91998 2.00225 2.00910 2.01375 2.01811 2.02713 2.07858 2.10837 2.15596 2.17714 2.20826 2.21592 2.23764 2.26713 2.27122 2.28632 2.29638 2.31460 2.33171 2.35461 2.36393 2.39930 2.41476 2.43618 2.45246 2.47196 2.48069 2.49324 2.51313 2.60926 2.63795 2.65925 2.66845 2.67773 2.70418 2.71327 2.73085 2.74653 2.76167 2.79227 2.81445 2.83353 2.89427 3.05274 3.06827 3.09557 3.09668 3.10771 3.10872 3.11777 3.12207 3.13628 3.14579 3.15025 3.15888 3.16713 3.17092 3.19753 3.22368 3.23100 3.27867 3.28736 3.29592 3.29832 3.30322 3.32092 3.32596 3.34642 3.35312 3.51131 3.55279 3.67335 3.68317 3.69185 3.69577 3.70567 3.71338 3.76184 3.77975 3.80097 3.81966 3.82151 3.82815 3.84197 3.85586 3.86823 3.87956 3.88164 3.88991 3.90092 3.91198 3.91509 3.92381 3.94681 3.95087 3.97093 3.97474 4.09553 4.22307 4.24420 4.36561 4.65079 4.68718 4.94845 4.95167 4.96135 4.98427 4.99271 4.99788 5.06159 5.11787 5.14228 5.30861 5.33312 5.35107 5.37422 5.37621 5.42192 5.43346 5.48016 5.55500 5.62748 5.63283 5.65207 5.65832 5.66817 5.68435 5.72395 5.76781 5.80014 6.33644 6.35108 6.40159 6.40986 6.44715 6.49135 6.50431 6.67463 6.69256 14.55974 49.84692 49.86398 49.87326 49.89549 49.90283 49.91240 49.93667 49.94460 49.96085 66.83355 66.84547 66.86648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.945403 -0.472279 -0.393356 -0.374499 0.281182 0.434690 0.301400 0.500164 0.341006 0.362745 0.307977 0.425143 0.285457 0.385701 0.266164 0.288212 0.280474 0.363728 0.445664 0.424030 0.329071 0.279539 -0.787637 -0.750361 -0.596181 -0.768743 -0.684070 -0.589967 -0.584492 -0.615242 -0.630922 -0.00000 3.3891 1.1074 -0.7966 3.6534 -79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320 -2.1760 3.8829 -1.7069 6.6220 -5.0664 1.2320 43.3259 73.0916 -19.7436 51.1630 17.1900 24.6659 -22.9472 -15.7285 -16.3618 30.9172 -1932.2571 -1527.3652 -591.5474 72.4153 -53.7688 15.4415 -16.6256 -31.5893 12.2019 -578.2273 -353.7011 -391.0989 50.9792 -73.1963 -7.6392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF405 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938059 RMSD=1.901e-09 Dipole=1.1328609,0.4996397,-0.7300198 Quadrupole=5.6303618,0.2175858,-5.8479476,-0.368002,-2.5407452,2.4459001 PG=C01 [X(B1F3H18O9)] 0 0.118758337 -0.9885174227 1.4616141959 0 -0.3873675712 -1.3047209356 0.1752419221 0 -0.811151909 -1.4058536789 2.4399093716 0 1.3396460595 -1.6823545993 1.6549325639 0 0.626012297 0.7213220353 2.39076913 0 -2.6914159968 0.9015748768 0.948268897 0 2.9272867813 -0.2735445452 -3.0410894534 0 -1.8755051057 1.7582055298 -0.763588941 0 2.1715807645 1.1386117504 -1.0709100964 0 -1.1916754078 1.280216435 1.0253017515 0 1.3856281299 1.3103664626 0.2600873422 0 2.5835209049 -1.0560628153 -1.7230764155 0 0.3770160205 4.423675845 -1.4125197162 0 1.0011367266 2.9788729683 -1.2041377183 0 -3.8464711202 -1.2325558655 1.2225643466 0 -2.5692137613 -1.0083811106 2.0598856535 0 -0.5370300462 -0.8147733793 -1.5455450822 0 0.4984654772 -0.2522170212 -2.5259601471 0 -0.9278278983 2.6323398652 -1.8138257898 0 -1.1666756008 1.0319227761 -2.0936389509 0 2.2540959469 -2.1620214606 0.2165368754 0 3.6854475602 -2.5293098905 -0.2342265235 0 0.3210742968 0.4616009241 1.5147942395 0 -2.0475631335 1.5820900127 0.6487775716 0 1.8681828339 1.8065201799 -0.4299982643 0 2.3330063979 -0.2794925112 -2.2846436156 0 0.3578587739 3.5205511492 -1.740512835 0 -3.3641165169 -0.5633074327 1.7168514524 0 -0.4651294389 -0.2962555796 -2.3655031985 0 -1.6263617751 1.8973283549 -1.7808842907 0 2.8190289736 -2.2825379169 -0.5704452749 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1188,-.9885,1.4616;-.3874,-1.3047,.1752;-.8112,-1.4059,2.4399;1.3396,-1.6824,1.6549;.626,.7213,2.3908;-2.6914,.9016,.9483;2.9273,-.2735,-3.0411;-1.8755,1.7582,-.7636;2.1716,1.1386,-1.0709;-1.1917,1.2802,1.0253;1.3856,1.3104,.2601;2.5835,-1.0561,-1.7231;.377,4.4237,-1.4125;1.0011,2.9789,-1.2041;-3.8465,-1.2326,1.2226;-2.5692,-1.0084,2.0599;-.537,-.8148,-1.5455;.4985,-.2522,-2.526;-.9278,2.6323,-1.8138;-1.1667,1.0319,-2.0936;2.2541,-2.162,.2165;3.6854,-2.5293,-.2342;.3211,.4616,1.5148;-2.0476,1.5821,.6488;1.8682,1.8065,-.43;2.333,-.2795,-2.2846;.3579,3.5206,-1.7405;-3.3641,-.5633,1.7169;-.4651,-.2963,-2.3655;-1.6264,1.8973,-1.7809;2.819,-2.2825,-.5704; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF405 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.9210936217 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) -0.0332664343 0.000000 1.418063 0.000000 1.412786 2.306196 0.000000 1.417515 2.305356 2.306203 0.000000 2.011016 3.168651 2.567632 2.613119 0.000000 3.425354 3.282370 3.329356 4.839992 3.621965 0.000000 5.354751 4.732340 6.730483 5.153443 5.982534 6.990401 0.000000 4.058707 3.532347 4.626718 5.293760 4.157246 2.080861 5.690503 0.000000 3.892613 3.751131 5.262780 4.010011 3.813940 5.270864 2.539071 4.105758 0.000000 2.656080 2.837501 3.059556 3.947259 2.341122 1.548717 5.992959 1.973886 3.965558 0.000000 2.886779 3.160600 4.117684 3.302134 2.337476 4.154876 3.972814 3.447240 1.555241 2.688672 0.000000 4.027638 3.534349 5.382992 3.653821 4.890262 6.228434 1.570881 5.359444 2.326287 5.221484 3.311778 0.000000 6.133448 5.993313 7.087762 6.900690 5.313608 5.233908 5.587486 3.549605 3.758830 4.276108 3.675270 5.915458 0.000000 4.860557 4.709544 5.982416 5.478678 4.261527 4.752154 4.202697 3.155817 2.185006 3.558688 2.252932 4.365082 1.587578 0.000000 3.979918 3.614898 3.274923 5.223512 5.018511 2.442111 8.061156 4.095628 6.862901 3.660721 5.896412 7.074797 7.534883 6.864715 0.000000 2.753819 2.898302 1.842060 3.987156 3.648401 2.213268 7.534683 4.013383 6.073433 2.864551 4.925103 6.392476 7.088379 6.268927 1.543615 0.000000 3.082735 1.795426 4.038362 3.810206 4.382559 3.715688 3.811964 3.003863 3.373065 3.380354 3.387203 3.134897 5.319260 4.107830 4.334671 4.143234 0.000000 4.072722 3.031329 5.263633 4.498082 5.013808 4.855600 2.482939 3.575400 2.617421 4.220947 3.315235 2.374499 4.808167 3.527015 5.821595 5.568880 1.532950 0.000000 4.993441 4.443977 5.866420 5.982500 4.872887 3.706070 4.981190 1.662889 3.519870 3.155709 3.376508 5.093341 2.252232 2.052489 5.716254 5.563689 3.479553 3.295773 0.000000 4.286531 3.348887 5.159672 5.263149 4.839434 3.405147 4.400277 1.673009 3.493038 3.128908 3.483075 4.308245 3.788258 3.046512 4.827667 4.835465 2.026610 2.146768 1.642157 0.000000 2.736238 2.777409 3.861466 1.770672 3.961264 5.863373 3.825135 5.777753 3.543799 4.937251 3.579610 2.256937 7.039081 5.478779 6.252433 5.290854 3.565164 3.775034 6.101878 5.219183 0.000000 4.239244 4.272599 5.350940 3.128744 5.178548 7.337142 3.679914 7.041818 4.055303 6.315475 4.502958 2.366722 7.789615 6.203735 7.780335 6.833518 4.742205 4.538067 7.100709 6.299436 1.544945 0.000000 1.465129 2.327269 2.371742 2.377745 0.963210 3.096712 5.299892 3.420113 3.250936 1.788336 1.851477 4.231522 4.926493 3.767192 4.508215 3.288121 3.425077 4.107152 4.165522 3.944548 3.507911 4.829454 0.000000 3.458565 3.363653 3.696576 4.810627 3.305066 0.983536 6.465882 1.433667 4.577682 0.982569 3.465792 5.833736 4.266397 3.831301 3.389326 2.995645 3.583534 4.463844 2.901939 2.932490 5.719220 7.109903 2.759696 0.000000 3.801436 3.890199 5.072923 4.098602 3.267625 4.848555 3.502309 3.758832 0.974125 3.428940 0.977367 3.221512 3.168348 1.650900 6.680136 5.814953 3.728361 3.241540 3.227171 3.546557 4.039339 4.705337 2.825698 4.067824 0.000000 4.409088 3.808223 5.785829 4.298261 5.076903 6.090276 0.961985 4.917051 1.873560 5.080533 3.146559 0.990544 5.167813 3.682162 7.169015 6.590749 3.011628 1.850545 4.396985 3.742201 3.131461 3.330914 4.362662 5.591050 2.829703 0.000000 5.535566 5.244876 6.565971 6.289927 4.997507 4.835976 4.763257 3.008015 3.067832 3.881995 3.153352 5.089133 0.961031 0.997457 7.003445 6.597121 4.431013 3.856226 1.564380 2.939758 6.302173 7.067005 4.467164 3.905431 2.633710 4.317131 0.000000 3.518006 3.433262 2.783941 4.835440 4.245653 1.785812 7.893271 3.709174 6.427448 2.931948 5.309698 6.888418 6.975603 6.335192 0.961706 0.973465 4.324221 5.746109 5.349144 4.679032 6.030849 7.574181 3.830391 2.734378 6.132047 6.967763 6.518003 0.000000 3.932808 2.734673 4.943979 4.619782 4.984795 4.168001 3.459107 2.962448 3.269106 3.809290 3.591694 3.206913 4.888265 3.771627 5.018402 4.951602 0.972811 0.977855 3.015810 1.526478 4.188341 5.172636 4.031026 3.888209 3.689470 2.799354 3.954230 5.014086 0.000000 4.678391 3.951538 5.421317 5.780672 4.884554 3.094211 5.199666 1.056559 3.937522 2.905935 3.685400 5.142857 3.245250 2.899332 4.872963 4.907508 2.932153 3.112969 1.014533 1.028617 5.960366 7.085379 4.088437 2.485969 3.747663 4.546308 2.563906 4.616132 2.549912 0.000000 3.618731 3.434116 4.796772 2.738814 4.754081 6.542941 3.186198 6.197061 3.517658 5.596908 3.956436 1.699489 7.186503 5.602566 6.981851 6.129868 3.790552 3.651199 6.304043 5.402926 0.976225 0.961572 4.256560 6.332896 4.200504 2.680837 6.411104 6.813132 4.237127 6.220767 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5677,.9011,-.4256;-1.0242,.6375,.8574;-2.9433,.5793,-.4202;-1.4143,2.281,-.7115;-1.2094,.1974,-2.2751;-1.7361,-2.4781,.1089;3.4714,2.1144,.9196;.3214,-2.5958,.3965;2.2956,.7687,-.8841;-.8654,-1.6255,-.847;1.004,.1844,-1.5239;1.9737,2.4968,.6396;3.1514,-2.7906,-1.7372;2.6494,-1.3417,-1.3259;-3.4965,-1.8659,1.6869;-3.3656,-1.0106,.4086;.3866,.057,1.8041;1.8834,.3584,1.6678;1.9682,-2.5746,.167;1.3191,-1.6945,1.392;-.1207,3.1584,.1205;.7603,4.4202,-.0156;-.8397,.077,-1.3938;-.881,-2.4882,-.3769;1.9798,.1481,-1.5654;2.6157,1.7437,.6834;2.9679,-2.2229,-.9838;-3.3094,-1.9223,.7453;1.2615,-.3065,2.0248;1.256,-2.5896,.8893;.6846,3.5902,.464; 0.4854560 0.4425243 0.2971859 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= 4.16D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 735 735 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00111163228 -1013.04321179191 -0.042100159630 -1013.04342250885 -0.000210716945 -1013.04371703740 -0.000294528553 -1013.04373514914 -0.000018111734 -1013.04373660682 -0.000001457683 -1013.04373671631 -0.000000109484 -1013.04373673286 -0.000000016553 -1013.04373673299 -0.000000000136 -1013.04373673309 -0.000000000098 -1013.04373673 10 1.009732816937e+03 -4.578269479786e+03 1.467605098928e+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. PT5777.600S Wed Mar 13 19:57:23 2024 -24.64645 -24.64333 -24.64043 -19.18079 -19.15429 -19.14582 -19.14572 -19.14057 -19.13721 -19.13692 -19.13390 -19.12465 -6.84941 -1.19780 -1.15622 -1.15323 -1.08772 -1.04718 -1.03569 -1.03388 -1.03103 -1.02512 -1.02245 -1.01367 -1.00644 -0.58819 -0.58404 -0.58157 -0.57055 -0.56044 -0.55892 -0.55079 -0.55010 -0.54651 -0.53860 -0.52261 -0.50190 -0.49625 -0.46135 -0.45592 -0.44224 -0.42747 -0.42244 -0.41789 -0.41683 -0.41073 -0.40186 -0.40092 -0.39344 -0.38557 -0.38244 -0.37085 -0.36408 -0.35291 -0.34626 -0.34168 -0.33991 -0.33950 -0.33088 -0.32855 -0.32454 -0.01803 0.00246 0.01481 0.01554 0.03285 0.05404 0.05791 0.07441 0.08394 0.08856 0.09537 0.10746 0.11138 0.11628 0.12193 0.12409 0.13040 0.13959 0.14296 0.14795 0.15702 0.16226 0.16648 0.16772 0.17016 0.17908 0.18284 0.18580 0.19838 0.19922 0.20294 0.21313 0.21401 0.21709 0.21935 0.22666 0.23499 0.24007 0.24051 0.24984 0.25448 0.25814 0.26228 0.26668 0.27052 0.27349 0.27928 0.28060 0.28424 0.28594 0.29775 0.29991 0.30689 0.30898 0.31522 0.32009 0.32375 0.33047 0.34960 0.35706 0.36668 0.37044 0.37549 0.38586 0.39614 0.40483 0.41405 0.42610 0.43558 0.43731 0.45143 0.46491 0.47208 0.47326 0.48365 0.49007 0.49268 0.49915 0.50920 0.51245 0.51860 0.52875 0.53064 0.53666 0.54397 0.55166 0.55945 0.57219 0.57707 0.58691 0.59296 0.59649 0.60557 0.60857 0.62151 0.62600 0.63328 0.63863 0.65214 0.65336 0.66159 0.66745 0.68840 0.69538 0.70021 0.70597 0.72310 0.72811 0.73269 0.75515 0.75837 0.77123 0.77982 0.78979 0.79645 0.80435 0.82112 0.82610 0.82793 0.84094 0.84898 0.85267 0.86200 0.87211 0.88125 0.88146 0.89498 0.90409 0.90716 0.91554 0.91620 0.92734 0.94056 0.94690 0.95211 0.95907 0.96624 0.96843 0.97720 0.97958 0.99073 1.00348 1.00488 1.01091 1.01326 1.02498 1.03474 1.03787 1.04817 1.05249 1.06249 1.06897 1.07590 1.07913 1.09136 1.10035 1.10369 1.10767 1.11651 1.12617 1.12727 1.13214 1.13829 1.14867 1.15573 1.15947 1.16717 1.17399 1.18591 1.18852 1.19928 1.20347 1.21143 1.22406 1.23361 1.23756 1.24621 1.25248 1.25554 1.26731 1.27387 1.27840 1.28850 1.30207 1.30583 1.31523 1.32349 1.32884 1.33937 1.34710 1.35765 1.35884 1.37056 1.38335 1.39145 1.39981 1.40155 1.41105 1.43092 1.43404 1.43807 1.44601 1.46398 1.47197 1.47449 1.47869 1.48099 1.49511 1.50365 1.50941 1.52412 1.53100 1.53961 1.54749 1.56691 1.57593 1.57686 1.59912 1.61165 1.61635 1.62400 1.63302 1.63359 1.65917 1.66502 1.67598 1.68370 1.68866 1.70268 1.72419 1.73073 1.73977 1.75052 1.76256 1.78982 1.79427 1.80252 1.82534 1.83303 1.85260 1.85603 1.88276 1.91379 1.93564 1.94311 1.96922 1.98353 2.00573 2.02200 2.06582 2.08093 2.09422 2.13073 2.15817 2.16958 2.19292 2.21039 2.21689 2.23796 2.25709 2.26503 2.26730 2.27909 2.28572 2.30257 2.36957 2.41720 2.48176 2.53942 2.58968 2.63429 2.68639 2.71240 2.72010 2.72115 2.73043 2.74173 2.76057 2.78710 2.80015 2.80132 2.80578 2.81766 2.83354 2.85441 2.86557 2.88113 2.89236 2.94007 2.95559 2.97896 3.00716 3.04437 3.09806 3.12754 3.13716 3.14627 3.16179 3.17860 3.18600 3.20988 3.21948 3.23463 3.24709 3.27910 3.28743 3.30342 3.31370 3.31963 3.32797 3.33527 3.34770 3.35182 3.37133 3.38169 3.39275 3.40075 3.40714 3.41957 3.42991 3.44053 3.44689 3.45190 3.46720 3.47534 3.48411 3.49514 3.49879 3.50598 3.50878 3.52057 3.53876 3.55210 3.57308 3.59089 3.59631 3.61349 3.64568 3.65929 3.71955 3.77988 3.79962 3.82261 3.84195 3.90064 3.91816 3.94921 3.97045 3.99239 4.00188 4.01847 4.02760 4.04277 4.07623 4.08150 4.08911 4.09164 4.10692 4.11517 4.14928 4.15485 4.16080 4.16732 4.19105 4.22094 4.23039 4.24923 4.29273 4.29774 4.30099 4.31713 4.32503 4.35116 4.35883 4.38830 4.39183 4.43054 4.60412 4.61960 4.62451 4.63633 4.64453 4.66507 4.68084 4.68751 4.71495 4.71592 4.73311 4.74417 4.75749 4.76319 4.78347 4.79539 4.80356 4.82468 4.83510 4.84798 4.86396 4.88470 4.89490 4.89664 4.90184 4.91571 4.92677 4.95664 4.96882 4.97424 4.98956 5.02573 5.05010 5.06508 5.07546 5.08455 5.10044 5.10727 5.10961 5.12173 5.13114 5.13884 5.14558 5.15231 5.16065 5.16546 5.19149 5.19485 5.20533 5.22676 5.23522 5.24235 5.24715 5.25536 5.25701 5.27050 5.28476 5.30317 5.30907 5.32716 5.34730 5.36147 5.36910 5.37703 5.39091 5.40193 5.40914 5.41220 5.41632 5.41908 5.44382 5.44900 5.45415 5.45772 5.47068 5.48011 5.49506 5.51229 5.52366 5.53778 5.54223 5.55023 5.55826 5.56490 5.56582 5.57604 5.59129 5.60234 5.61072 5.61921 5.62357 5.64997 5.65884 5.68553 5.71528 5.74309 5.75093 5.75795 5.76964 5.77640 5.80335 5.80758 5.81658 5.83413 5.85773 5.88601 5.89565 5.92384 5.96321 6.12078 6.45486 6.49468 6.51498 6.54194 6.55877 6.61530 6.65020 6.65689 6.66415 6.67746 6.68383 6.72093 6.72934 6.74109 6.74711 6.77844 6.84973 6.87085 6.88238 6.91705 6.92385 6.93852 6.95808 6.96624 6.98538 6.99694 7.00771 7.01115 7.02504 7.03067 7.04263 7.05614 7.06702 7.07841 7.09853 7.12079 7.13092 7.15865 7.18845 7.26995 7.35936 7.38159 7.39867 7.45851 7.46124 7.67101 8.05665 8.11264 14.34922 14.35210 14.35893 14.36156 14.38352 14.38864 14.39361 14.39742 14.40093 14.40223 14.40348 14.41553 14.41828 14.42540 14.42720 14.43772 14.44140 14.44534 14.45339 14.45549 14.46907 14.47159 14.48466 14.50000 14.51339 14.52685 14.58463 14.64669 14.64955 14.65392 14.65749 14.66552 14.66871 14.67957 14.70449 14.81688 14.87445 14.99264 15.01882 15.02942 15.05457 15.06703 15.07086 15.07645 15.07870 16.04163 19.33871 19.36887 19.37846 19.39508 19.40114 19.41429 19.41982 19.45057 19.48721 19.49870 19.52567 19.58353 19.60166 19.62748 19.71871 49.98337 49.99662 50.00759 50.01070 50.03322 50.05233 50.06494 50.07116 50.17156 67.00991 67.07185 67.08424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.160629 -0.475209 -0.415401 -0.403658 0.255950 0.428843 0.254354 0.633264 0.342680 0.429219 0.417108 0.457011 0.234309 0.471770 0.227137 0.331788 0.353880 0.347446 0.499000 0.521526 0.359125 0.234716 -1.012079 -0.841009 -0.717429 -0.702123 -0.724086 -0.588348 -0.675330 -0.779963 -0.625122 -0.00000 3.4146 0.8307 -0.6867 3.5807 -78.3416 -72.3001 -78.1188 6.3812 -4.6151 1.1485 -2.0881 3.9534 -1.8653 6.3812 -4.6151 1.1485 43.6098 67.9584 -18.6535 49.3172 14.9929 23.7832 -21.7515 -15.4737 -14.8934 29.9052 -1918.6216 -1517.8555 -586.1970 69.4694 -49.7906 16.4960 -15.4917 -29.9140 10.5939 -570.3643 -353.4695 -388.3476 49.0183 -69.7823 -8.1262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF405 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0437367 RMSD=2.798e-09 Dipole=1.0382301,0.5525617,-0.7754464 Quadrupole=5.4062558,0.0995129,-5.5057687,-0.5702779,-2.4775108,2.2930507 PG=C01 [X(B1F3H18O9)] 0 0.118758337 -0.9885174227 1.4616141959 0 -0.3873675712 -1.3047209356 0.1752419221 0 -0.811151909 -1.4058536789 2.4399093716 0 1.3396460595 -1.6823545993 1.6549325639 0 0.626012297 0.7213220353 2.39076913 0 -2.6914159968 0.9015748768 0.948268897 0 2.9272867813 -0.2735445452 -3.0410894534 0 -1.8755051057 1.7582055298 -0.763588941 0 2.1715807645 1.1386117504 -1.0709100964 0 -1.1916754078 1.280216435 1.0253017515 0 1.3856281299 1.3103664626 0.2600873422 0 2.5835209049 -1.0560628153 -1.7230764155 0 0.3770160205 4.423675845 -1.4125197162 0 1.0011367266 2.9788729683 -1.2041377183 0 -3.8464711202 -1.2325558655 1.2225643466 0 -2.5692137613 -1.0083811106 2.0598856535 0 -0.5370300462 -0.8147733793 -1.5455450822 0 0.4984654772 -0.2522170212 -2.5259601471 0 -0.9278278983 2.6323398652 -1.8138257898 0 -1.1666756008 1.0319227761 -2.0936389509 0 2.2540959469 -2.1620214606 0.2165368754 0 3.6854475602 -2.5293098905 -0.2342265235 0 0.3210742968 0.4616009241 1.5147942395 0 -2.0475631335 1.5820900127 0.6487775716 0 1.8681828339 1.8065201799 -0.4299982643 0 2.3330063979 -0.2794925112 -2.2846436156 0 0.3578587739 3.5205511492 -1.740512835 0 -3.3641165169 -0.5633074327 1.7168514524 0 -0.4651294389 -0.2962555796 -2.3655031985 0 -1.6263617751 1.8973283549 -1.7808842907 0 2.8190289736 -2.2825379169 -0.5704452749