Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 9Agua-BF3 CONF146 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7519,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6973,.5237,-3.1633;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2397,-.2306;.8558,1.86,1.1642;.3805,1.0241,1.3614;1.539,1.947,1.8358; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212123/Gau-31285.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212123/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF146 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 24 25 27 28 29 30 31 1.3856 1.3893 1.3915 1.5059 1.0492 1.0237 1.4348 1.5208 0.9812 1.7779 0.9628 0.9629 0.9959 0.9639 1.6581 0.9989 0.9892 1.7554 1.6352 1.6995 0.9817 1.7613 0.9701 1.7015 0.9635 0.9625 0.9899 0.9768 0.9618 1.8055 0.9816 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 8 8 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.1374 110.5288 107.5704 109.6779 107.1983 110.6603 114.808 116.633 106.3922 100.8844 112.7118 106.5337 108.2865 105.9918 99.5041 108.7825 109.186 123.844 104.1978 104.5093 100.2174 104.0124 101.5683 105.6973 106.689 104.1724 101.7826 106.2765 100.4058 104.7493 99.1575 100.8195 104.0259 89.6286 111.717 117.3898 110.3773 120.8301 106.2943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 13 17 19 26 13 5 5 19 11 13 13 17 19 26 13 6 7 8 12 14 16 18 25 27 30 6 7 8 12 14 16 18 25 27 30 13 11 26 17 23 21 29 23 29 29 13 11 26 17 23 21 29 23 29 29 8 9 1 1 11 1 1 1 11 2 8 9 1 1 11 1 1 1 11 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.789 174.7709 172.5551 172.0522 169.7955 178.9062 176.3769 170.221 176.3777 182.329 188.5021 180.6183 186.6076 182.8002 180.4789 187.6367 176.8809 177.8383 171.3141 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 20 20 25 25 8 8 8 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 31 -166.4097 -40.9868 73.9887 -160.5883 -45.5778 79.8452 -51.4094 62.5374 75.9373 -170.1159 -168.2625 -51.0587 78.1913 62.2112 179.415 -51.335 48.664 -58.1132 -68.381 -175.1582 110.5805 2.9795 -134.6089 117.7901 1.8449 -105.7561 -166.0627 -58.0675 78.2236 -173.7813 -61.2375 46.7577 7.7846 102.8888 -122.8043 -104.1872 -9.083 125.2239 124.4425 -140.4533 -6.1464 177.8311 -71.1849 52.9476 -75.2688 35.7152 159.8478 -67.8161 41.3191 39.8345 148.9697 -54.4257 51.4605 54.074 159.9603 78.7425 -33.1513 -160.1738 -23.1811 -135.0748 97.9027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1065.4369797751 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= 1.06D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00216 0.00232 0.00248 0.00286 0.00332 0.00365 0.00489 0.00502 0.00646 0.00822 0.01180 0.01252 0.01332 0.01557 0.01684 0.01748 0.02244 0.02412 0.02599 0.03094 0.03140 0.03589 0.03661 0.04014 0.04188 0.04444 0.04553 0.04767 0.04949 0.05150 0.05278 0.05465 0.05490 0.05921 0.06024 0.06296 0.06498 0.06587 0.06868 0.07089 0.07417 0.07479 0.07715 0.08028 0.08247 0.08430 0.09105 0.09322 0.09438 0.10147 0.10415 0.10737 0.11385 0.11760 0.12225 0.12730 0.14270 0.15710 0.16957 0.21144 0.24807 0.27192 0.29342 0.32678 0.39039 0.42564 0.43257 0.45492 0.46274 0.46615 0.47519 0.47966 0.49238 0.50018 0.50329 0.51274 0.51889 0.52633 0.54682 0.54774 0.54926 0.55045 0.55081 0.55319 0.56001 0.82873 -8.06449312e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63149 2.66098 2.66936 2.83286 1.95711 1.92166 2.83074 2.95891 1.85603 3.40923 1.83327 1.82480 1.87348 1.82554 3.28759 1.87093 1.85910 3.34136 3.26097 3.38325 1.85540 3.39891 1.84456 3.31217 1.83478 1.82388 1.86843 1.85579 1.82386 3.37202 1.85992 1.82405 1.94191 1.92391 1.88769 1.90765 1.87482 1.92732 1.99884 2.00327 1.86215 1.70998 2.00674 1.86432 1.85858 1.80855 1.83766 1.90417 1.91915 2.11551 1.67440 1.80845 1.77858 1.81745 1.79002 1.91704 1.96433 1.83287 1.67022 1.94933 1.71145 1.83799 1.71503 1.89620 1.83273 1.69269 1.80909 2.07658 1.94297 2.07165 1.85433 3.12892 3.05115 3.05319 2.89983 2.88897 2.80561 3.01588 3.06335 3.03712 3.03198 3.15753 3.28263 3.19236 3.27638 3.17878 3.12522 3.22370 3.10671 3.20495 2.99290 3.12142 -0.99855 1.02368 -3.09629 -1.05520 1.10802 -0.92424 1.04089 1.25404 -3.06402 -2.80694 -0.79588 1.44133 1.24694 -3.02519 -0.78798 0.49628 -1.32045 -1.53801 2.92846 2.09692 0.24728 -2.27263 2.16092 0.18780 -1.66183 -2.94473 -1.05412 1.39603 -2.99655 -1.03804 0.85257 -0.11419 1.63915 -2.32466 -2.07985 -0.32651 1.99286 1.91605 -2.61378 -0.29441 -2.69749 -0.71831 1.31834 -0.99444 0.98474 3.02139 -1.20067 0.79721 0.71124 2.70911 -0.89745 0.99515 1.07709 2.96969 1.26841 -0.59625 -2.75739 -0.66398 -2.52864 1.59340 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00006 0.00003 -0.00004 0.00003 0.00001 -0.00006 -0.00006 0.00000 -0.00014 -0.00001 0.00001 -0.00004 0.00001 0.00047 0.00003 -0.00004 0.00018 -0.00013 0.00052 -0.00003 0.00026 -0.00002 0.00018 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00004 -0.00005 0.00007 0.00007 0.00034 -0.00002 -0.00012 -0.00011 0.00000 -0.00005 -0.00005 0.00028 -0.00047 0.00007 0.00012 0.00005 -0.00012 0.00017 0.00004 -0.00005 -0.00003 -0.00014 0.00015 0.00001 0.00016 -0.00019 -0.00000 -0.00017 -0.00012 0.00045 -0.00001 -0.00018 0.00003 -0.00005 -0.00008 0.00011 -0.00021 0.00028 0.00001 -0.00001 -0.00028 0.00012 0.00004 -0.00006 -0.00004 -0.00009 0.00007 -0.00003 0.00023 0.00006 -0.00005 0.00024 -0.00000 -0.00015 -0.00006 -0.00017 -0.00008 -0.00021 -0.00012 -0.00007 0.00004 -0.00002 0.00009 -0.00027 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-0.00008 -0.00008 -0.00002 0.00010 0.00001 -0.00028 -0.00023 0.00006 0.00004 0.00002 -0.00003 -0.00003 -0.00002 0.00016 0.00004 0.00010 -0.00004 -0.00007 -0.00016 0.00003 -0.00004 -0.00024 -0.00005 0.00034 0.00024 0.00036 0.00025 0.00035 0.00024 0.00002 0.00016 -0.00009 0.00005 -0.00004 -0.00005 0.00006 0.00008 0.00007 0.00018 -0.00012 -0.00007 -0.00012 -0.00007 0.00003 -0.00013 0.00010 -0.00006 -0.00024 -0.00040 0.00011 0.00014 0.00009 0.00013 0.00027 0.00030 -0.00024 -0.00019 -0.00038 -0.00025 -0.00019 -0.00038 -0.00002 0.00003 -0.00016 0.00022 0.00014 0.00013 0.00029 0.00021 0.00020 -0.00031 -0.00040 -0.00035 -0.00044 -0.00014 -0.00014 -0.00020 -0.00020 0.00005 0.00014 0.00024 0.00011 0.00020 0.00031 0.00007 -0.00006 0.00000 -0.00001 0.00008 0.00003 -0.00022 -0.00018 0.00001 -0.00025 0.00000 0.00000 -0.00005 0.00000 0.00054 0.00006 -0.00001 0.00014 -0.00043 0.00026 -0.00002 0.00017 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00000 -0.00001 -0.00003 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2.63156 2.66092 2.66936 2.83285 1.95719 1.92169 2.83052 2.95873 1.85604 3.40898 1.83327 1.82481 1.87343 1.82555 3.28812 1.87099 1.85908 3.34150 3.26054 3.38352 1.85538 3.39909 1.84453 3.31220 1.83477 1.82389 1.86841 1.85580 1.82386 3.37207 1.85992 1.82405 1.94190 1.92388 1.88767 1.90766 1.87487 1.92732 1.99883 2.00321 1.86218 1.71023 2.00706 1.86433 1.85846 1.80848 1.83783 1.90407 1.91893 2.11581 1.67400 1.80848 1.77869 1.81747 1.78990 1.91721 1.96435 1.83289 1.67040 1.94910 1.71163 1.83803 1.71528 1.89592 1.83275 1.69262 1.80887 2.07719 1.94288 2.07139 1.85433 3.12897 3.05108 3.05302 2.89938 2.88932 2.80566 3.01588 3.06304 3.03721 3.03200 3.15763 3.28263 3.19237 3.27641 3.17869 3.12529 3.22379 3.10662 3.20495 2.99285 3.12161 -0.99838 1.02387 -3.09612 -1.05505 1.10814 -0.92430 1.04109 1.25393 -3.06387 -2.80726 -0.79637 1.44122 1.24672 -3.02559 -0.78799 0.49616 -1.32049 -1.53847 2.92805 2.09735 0.24760 -2.27239 2.16105 0.18796 -1.66179 -2.94477 -1.05402 1.39619 -2.99625 -1.03790 0.85285 -0.11438 1.63879 -2.32547 -2.07989 -0.32673 1.99220 1.91612 -2.61390 -0.29497 -2.69668 -0.71767 1.31916 -0.99402 0.98499 3.02182 -1.20084 0.79682 0.71105 2.70872 -0.89762 0.99502 1.07705 2.96968 1.26842 -0.59596 -2.75679 -0.66378 -2.52817 1.59419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001513 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.992192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 24 25 27 28 29 30 31 1.3925 1.4081 1.4126 1.4991 1.0357 1.0169 1.498 1.5658 0.9822 1.8041 0.9701 0.9656 0.9914 0.966 1.7397 0.9901 0.9838 1.7682 1.7256 1.7903 0.9818 1.7986 0.9761 1.7527 0.9709 0.9652 0.9887 0.982 0.9651 1.7844 0.9842 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 8 8 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.2631 110.2319 108.1569 109.3001 107.4191 110.4274 114.5254 114.7787 106.6935 97.9747 114.978 106.8177 106.4885 103.6221 105.2901 109.1008 109.9591 121.2097 95.9358 103.6168 101.9051 104.1324 102.5604 109.838 112.5481 105.0158 95.6967 111.6882 98.0587 105.3093 98.264 108.6441 105.0076 96.9838 103.6532 118.9791 111.3237 118.6965 106.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 13 13 17 19 26 13 5 5 19 11 13 13 17 19 26 6 7 8 12 14 16 18 25 27 30 6 7 8 12 14 16 18 25 27 13 11 26 17 23 21 29 23 29 29 13 11 26 17 23 21 29 23 29 8 9 1 1 11 1 1 1 11 2 8 9 1 1 11 1 1 1 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8179 174.9347 166.1478 165.5259 160.7496 172.797 175.5172 174.0142 173.7196 180.9133 188.0808 182.9085 187.7228 182.1309 179.0619 184.7045 178.0015 183.6304 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 20 20 25 25 8 8 8 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 178.8441 -57.2127 58.6526 -177.4042 -60.4583 63.485 -52.9551 59.6384 71.8512 -175.5553 -160.8258 -45.6008 82.582 71.4442 -173.3307 -45.148 28.4345 -75.656 -88.1212 167.7882 120.1444 14.1681 -130.212 123.8117 10.7603 -95.216 -168.7206 -60.3967 79.9864 -171.6896 -59.4751 48.8488 -6.5429 93.9166 -133.1933 -119.1669 -18.7074 114.1827 109.7818 -149.7587 -16.8686 -154.5548 -41.1563 75.5355 -56.9771 56.4214 173.1132 -68.7931 45.6766 40.7511 155.2209 -51.4199 57.0181 61.7125 170.1505 72.6745 -34.1625 -157.9868 -38.0435 -144.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326495406 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1552,-2.0511,-.919;1.4038,-2.1972,-2.2743;1.0399,-3.2868,-.2948;2.168,-1.3131,-.3139;-.1709,-1.3529,-.7727;-.3706,-.9842,.1891;-.3587,-.5837,-1.4217;-2.1315,2.7518,-.2289;2.216,1.3341,-1.6467;.7947,-2.3244,3.4872;-.6729,.6771,-2.212;.1431,1.2194,-2.0332;-.6113,-.4189,1.4856;-1.5728,-.153,1.538;-.6972,.5237,-3.1632;-.4463,-1.1466,2.1351;1.5152,1.9755,-1.49;1.3616,1.9401,-.5211;-2.7111,2.0794,-.6468;-2.1177,1.5955,-1.2426;-.0214,-2.5334,3.0208;.2542,-3.1366,2.3218;-3.1029,.4131,1.4273;-3.2332,.9887,2.1877;-3.0104,1.029,.6579;-.9684,3.8533,.5423;-.3205,3.196,.8624;-.5459,4.2398,-.2306;.8558,1.86,1.1641;.3805,1.0241,1.3614;1.539,1.947,1.8358; 0.000000 1.385637 0.000000 1.389286 2.288770 0.000000 1.391535 2.282255 2.273423 0.000000 1.505868 2.333969 2.331293 2.383837 0.000000 2.166649 3.269282 2.743364 2.608782 1.049222 0.000000 2.167440 2.537016 3.245465 2.853649 1.023733 1.659866 0.000000 5.860624 6.416747 6.821150 5.917507 4.581285 4.151294 3.961265 0.000000 3.621389 3.677461 4.956252 2.964230 3.698829 3.928768 3.218348 4.787563 0.000000 4.429342 5.794990 3.910169 4.166155 4.474700 3.745865 5.334538 6.938300 6.462315 0.000000 3.529432 3.546551 4.724676 3.954024 2.538562 2.935363 1.520848 3.219399 3.016092 6.606293 0.000000 3.600231 3.649695 4.912483 3.670088 2.881644 3.171433 1.968979 3.282937 2.111711 6.592190 0.995933 0.000000 3.401023 4.621698 3.757844 3.429660 2.483220 1.434752 2.922959 3.912093 4.569302 3.100602 3.857139 3.954148 0.000000 4.133037 5.250984 4.472873 4.332332 2.957120 1.988921 3.227965 3.445616 5.168068 3.757530 3.944815 4.193002 0.998943 0.000000 3.885593 3.550742 5.076058 4.438721 3.084335 3.690313 2.091395 3.953707 3.382857 7.386840 0.963855 1.570749 4.744259 4.829748 0.000000 3.565181 4.895861 3.562806 3.586070 2.928109 1.954266 3.602157 4.860732 5.248245 2.180638 4.719600 4.829079 0.989242 1.616428 5.561068 0.000000 4.082731 4.247169 5.417241 3.553062 3.799391 3.890381 3.172614 3.935919 0.962804 6.616659 2.644722 1.658079 4.371460 4.820259 3.130842 5.170725 0.000000 4.016250 4.493595 5.241707 3.358077 3.640795 3.472179 3.184317 3.598023 1.537601 5.879902 2.931386 2.071306 3.672079 4.151054 3.636709 4.455508 0.981652 0.000000 5.664202 6.153861 6.556701 5.951905 4.271827 3.944831 3.636819 0.981153 5.082452 6.983747 2.927546 3.287588 3.898406 3.324514 3.578869 4.824429 4.310818 4.076940 0.000000 4.910635 5.277296 5.891192 5.262108 3.564188 3.428773 2.806289 1.537790 4.360386 6.798349 1.967436 2.424475 3.710798 3.329507 2.618306 4.660615 3.661125 3.569975 0.970147 0.000000 4.139984 5.493895 3.561914 4.171694 3.975822 3.246688 4.863266 6.553431 6.461402 0.962868 6.173687 6.297107 2.678786 3.204999 6.931493 1.699474 6.560396 5.871114 6.477920 6.294338 0.000000 3.534533 4.829933 2.736104 3.732886 3.596995 3.093818 4.572367 6.846254 6.291643 1.519818 5.996574 6.160552 2.972183 3.585253 6.662470 2.117875 6.500218 5.922892 6.694123 6.381439 0.963546 0.000000 5.450590 6.389503 5.815308 5.813247 4.068797 3.309206 4.079388 3.026012 6.211980 5.189167 4.383995 4.812689 2.627447 1.635191 5.183897 3.160860 5.681436 5.104847 2.689245 3.081703 4.551538 4.966885 0.000000 6.176614 7.180627 6.534734 6.381993 4.860524 4.010150 4.874781 3.187899 6.672056 5.374871 5.099981 5.410079 3.057575 2.117208 5.939699 3.511334 6.086626 5.418028 3.081624 3.657744 4.838934 5.403518 0.962531 0.000000 5.415372 6.204141 5.994946 5.765946 3.972736 3.352798 3.735964 2.127745 5.720148 5.807657 3.718093 4.150079 2.921887 2.058775 4.495238 3.672923 5.098117 4.618941 1.701492 2.174734 5.216188 5.547821 0.989931 1.546479 0.000000 6.442587 7.082995 7.464300 6.104259 5.428581 4.887053 4.890433 1.777901 4.612827 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3.741520 3.408454 1.755408 2.287336 4.678056 2.448329 3.212973 2.311997 3.834554 3.653485 3.946040 4.271958 3.537154 3.707153 3.463135 3.239530 2.336143 3.705759 0.981588 0.000000 4.870378 5.838262 5.672832 3.955407 4.540600 3.866480 4.540579 4.287574 3.600277 4.639510 4.784287 4.176943 3.216148 3.765783 5.658346 3.687942 3.326055 2.363615 4.923752 4.792834 4.890029 5.265811 4.905732 4.880155 4.788243 3.405000 2.442431 3.724697 0.961969 1.555237 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 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3.539372 0.000000 5.864834 6.818534 6.651873 5.437898 4.919608 4.295969 4.505142 2.174498 4.148080 6.425502 4.025589 3.626782 3.706369 3.721779 4.863170 4.554526 3.479195 2.683207 3.051026 3.214012 6.236338 6.373318 4.100086 4.106414 3.544037 0.982043 0.000000 6.835400 7.581938 7.800945 6.400524 5.864452 5.428178 5.229436 2.302068 4.830955 7.918660 4.298437 3.923718 5.085706 5.019463 4.932127 5.991782 3.968192 3.447421 3.238805 3.438188 7.693909 7.755562 5.063168 5.057178 4.308250 0.965144 1.544920 0.000000 4.720526 5.852009 5.348084 4.097838 4.103772 3.398026 3.974795 3.396571 3.109187 4.902361 4.024481 3.459784 2.743187 3.207393 4.921506 3.396658 2.773483 1.798627 3.981738 3.838717 4.856383 4.955292 4.306965 4.482420 4.024436 2.761753 1.784398 3.174362 0.000000 4.147571 5.367339 4.626351 3.751968 3.440705 2.601394 3.493907 3.407918 3.216665 4.123483 3.875820 3.493688 1.768171 2.302556 4.818402 2.428375 3.112688 2.244881 3.791886 3.644860 3.971589 4.104244 3.609052 3.874225 3.480673 3.224029 2.330249 3.798473 0.984228 0.000000 5.260371 6.458456 5.735196 4.502598 4.817907 4.065027 4.804689 4.253791 3.628624 4.790965 4.947300 4.327760 3.236977 3.763413 5.827784 3.675856 3.376138 2.418476 4.885908 4.794908 4.927699 5.123061 4.952139 5.015929 4.791624 3.362465 2.402052 3.750121 0.965246 1.559468 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.6022,-.302;-2.961,-1.5897,-1.0878;-3.2008,.5321,-.202;-2.1066,-1.1018,.9923;-1.1003,-.1716,-.9681;-.5882,.5795,-.4719;-.4322,-.9198,-1.1349;3.3708,-.2697,-.799;-.4553,-2.0282,1.4547;-2.302,3.1156,1.7841;.7292,-1.9683,-1.1947;.738,-2.2187,-.2355;.1679,1.6453,.2604;.784,2.0551,-.3974;.528,-2.772,-1.6915;-.5271,2.2986,.5011;.4858,-2.2617,1.4853;.9209,-1.4304,1.7746;2.9156,-.2117,-1.6674;2.1624,-.8268,-1.5833;-2.1361,3.0072,.839;-2.6437,2.2201,.5831;1.9457,2.3498,-1.6389;2.6615,2.9186,-1.3298;2.3344,1.4418,-1.6833;4.0581,-.3027,.8687;3.23,-.1262,1.3661;4.2923,-1.213,1.088;1.6256,.1965,2.0774;1.0923,.7913,1.5024;1.5792,.5681,2.967; 0.5653013 0.3320761 0.2886525 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= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.49790580e+00 4.53825784e-01 2.44853396e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.008590737 0.003933779 0.001181336 0.001779691 -0.000793151 -0.010974642 -0.000929825 -0.009710057 0.005598725 0.006511794 0.007015249 0.004361486 -0.001511637 0.000752940 -0.000317296 0.001321961 -0.001317957 -0.002701585 0.001887113 -0.002809438 0.001589240 0.001055094 0.001576539 0.000920280 0.002649532 -0.001867522 -0.000932907 0.002792752 0.000906087 0.002639163 -0.002374575 0.002072700 0.000609253 -0.000271195 0.000196103 -0.000764976 -0.000722887 0.001241828 0.002446737 0.001997437 -0.000813151 0.000411502 -0.000555383 -0.000279589 -0.002066569 -0.000393438 0.001176006 -0.000622857 -0.000077207 0.002480377 -0.000933284 -0.000564228 0.000272054 0.002527967 -0.003093521 0.000169472 -0.000413062 0.002843149 -0.002504586 -0.003070897 -0.002313031 0.000014760 0.001346647 0.000564338 -0.002801357 -0.003083459 -0.001973758 -0.001838032 -0.000246621 -0.001237817 0.001407084 0.002731717 -0.000081111 0.000741310 -0.000977870 -0.003216505 0.000847515 0.001749853 0.002730922 -0.002693388 0.000887189 0.001610525 0.002659666 -0.002845524 -0.000957299 0.001890124 -0.001688848 -0.001189350 -0.002556886 0.000376761 0.002309195 0.000631520 0.002262541 0.010974642 0.002757845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04066301297 -1013.04066365371 -0.000000640742 -1013.04066365453 -0.000000000821 -1013.04066366076 -0.000000006228 -1013.04066366086 -0.000000000094 -1013.04066366 5 1.009737834981e+03 -4.537621370568e+03 1.446089602751e+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) PT33776.700S Fri Sep 30 00:20:18 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.986503 -0.436905 -0.433988 -0.423139 -0.944290 0.596733 0.585217 0.400466 0.300314 0.317178 -0.807082 0.460353 -0.983377 0.498219 0.346845 0.511047 -0.672020 0.388377 -0.751700 0.356318 -0.619201 0.320271 -0.765681 0.320054 0.434202 -0.688261 0.386457 0.301206 -0.722142 0.394029 0.343998 -0.00000 -24.65613 -24.65357 -24.65058 -19.16805 -19.14176 -19.13485 -19.13401 -19.13378 -19.12387 -19.12380 -19.12288 -19.11394 -6.87353 -1.21111 -1.16804 -1.16544 -1.06909 -1.03210 -1.03106 -1.02347 -1.01799 -1.01407 -1.00667 -1.00349 -0.99473 -0.59820 -0.58260 -0.55562 -0.55009 -0.54410 -0.54342 -0.53866 -0.53289 -0.52906 -0.52520 -0.52341 -0.51196 -0.50238 -0.44793 -0.43899 -0.43086 -0.42734 -0.42475 -0.41224 -0.40971 -0.40721 -0.40164 -0.39630 -0.38999 -0.38782 -0.38094 -0.37870 -0.36743 -0.34308 -0.33759 -0.33355 -0.33098 -0.32496 -0.32381 -0.32138 -0.31554 -0.00527 0.01878 0.02206 0.03218 0.04873 0.05732 0.06438 0.08127 0.08864 0.09850 0.11068 0.11432 0.12115 0.12641 0.13014 0.13803 0.14592 0.15302 0.15351 0.16098 0.16676 0.16925 0.16967 0.17603 0.18523 0.18888 0.19933 0.20444 0.20520 0.20787 0.21425 0.21919 0.22240 0.22454 0.23487 0.24074 0.24535 0.24924 0.25273 0.26311 0.26412 0.27173 0.27359 0.27754 0.27984 0.28132 0.28492 0.28660 0.29342 0.29487 0.30230 0.30773 0.30948 0.31727 0.31870 0.32268 0.33930 0.34279 0.34965 0.37102 0.37762 0.38154 0.40187 0.40432 0.42229 0.42986 0.44821 0.46040 0.46430 0.46987 0.49581 0.50075 0.50617 0.50965 0.52242 0.52357 0.54562 0.55435 0.55867 0.56117 0.56884 0.57718 0.58013 0.60524 0.60579 0.61436 0.62221 0.62937 0.64628 0.65041 0.65561 0.68255 0.69787 0.71346 0.72819 0.78364 0.92916 0.93863 0.95812 0.96201 0.97153 0.98314 0.98621 1.00081 1.00431 1.01308 1.02078 1.03439 1.04137 1.04543 1.05093 1.06260 1.06744 1.07587 1.08061 1.10305 1.10717 1.11371 1.11884 1.12564 1.12696 1.14294 1.16890 1.19333 1.20163 1.22635 1.23727 1.24616 1.27129 1.27776 1.28455 1.28736 1.29990 1.30706 1.31120 1.31655 1.32700 1.33251 1.35321 1.35849 1.36348 1.37738 1.37847 1.39258 1.39671 1.40061 1.40527 1.41727 1.43264 1.43845 1.44757 1.44978 1.46712 1.46768 1.48176 1.49727 1.50157 1.51289 1.51974 1.53292 1.56182 1.57751 1.58435 1.60253 1.60610 1.62647 1.63387 1.64733 1.66429 1.67903 1.69491 1.71468 1.72957 1.74828 1.75488 1.77744 1.78671 1.80031 1.83070 1.87452 1.91999 1.98181 1.99547 2.00758 2.02019 2.03042 2.03391 2.04813 2.05892 2.07344 2.18664 2.19691 2.25188 2.26156 2.28089 2.28694 2.30536 2.31706 2.33144 2.35719 2.36929 2.39409 2.41319 2.42347 2.45565 2.46208 2.57465 2.57878 2.61719 2.64882 2.65040 2.67781 2.68532 2.70554 2.72160 2.73466 2.74803 2.77153 2.78242 2.80788 2.82060 2.86167 2.88405 2.94766 3.07208 3.08047 3.08488 3.09587 3.10434 3.10759 3.12235 3.13177 3.13621 3.14310 3.15824 3.16081 3.16399 3.17477 3.18978 3.20323 3.22041 3.27630 3.29654 3.30629 3.31687 3.31758 3.32706 3.34450 3.35025 3.35912 3.45318 3.62780 3.68223 3.69084 3.69614 3.71726 3.72632 3.74025 3.76037 3.77163 3.79382 3.79563 3.80775 3.82079 3.83058 3.83453 3.88070 3.88653 3.89890 3.90810 3.91849 3.92391 3.93200 3.94454 3.95184 3.95790 3.97733 3.97875 4.08325 4.23842 4.25090 4.39499 4.63789 4.64790 4.99331 5.00300 5.01666 5.02453 5.03663 5.05146 5.05725 5.09496 5.13628 5.37509 5.38078 5.39341 5.40404 5.42844 5.43466 5.47211 5.49073 5.54388 5.62328 5.64719 5.64997 5.66763 5.67920 5.69399 5.70436 5.74242 5.76879 6.29542 6.31396 6.34295 6.39047 6.41119 6.44077 6.46063 6.60820 6.63257 14.55096 49.87232 49.87654 49.88944 49.89885 49.92884 49.93291 49.93940 49.96263 49.97786 66.82275 66.83333 66.84059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.015989 -0.404034 -0.448433 -0.444941 -0.888545 0.575799 0.567333 0.396032 0.300055 0.322571 -0.763103 0.396446 -0.904557 0.470392 0.352561 0.472048 -0.668418 0.387656 -0.760560 0.371741 -0.663647 0.331061 -0.754899 0.323384 0.417445 -0.722513 0.399873 0.311771 -0.717893 0.384450 0.344935 -0.00000 1.88609884e+00 5.27988676e-01 2.39996727e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7940 1.3420 6.1001 7.8737 -108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997 -19.7245 10.7721 8.9524 -6.9927 2.0705 17.0997 13.4142 -8.8738 62.7958 39.1976 13.1956 52.2294 -14.5539 12.8417 0.1944 -12.6945 -2971.6030 -1305.6637 -726.8686 -126.7920 -6.7252 73.9834 157.7664 83.2181 129.8373 -577.0366 -601.8961 -324.7002 -40.0273 -58.9135 -47.9982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0406637 8.325E-9 1.466E-5 -8.3706354,-8.9995782,17.3702136,5.8249066,8.9875131,-3.4165982 C01 [X(B1F3H18O9)] 0.8773616 2.3542699 1.8120799 0.000036467 0.000023651 0.000028884 0.000009691 0.000006074 -0.000036412 0.000003471 0.000008108 -0.000024993 -0.000010049 -0.000006884 -0.000002215 -0.000004132 -0.000001054 -0.000011664 -0.000001887 -0.000003858 -0.000006579 -0.000005618 0.000021070 -0.000014127 -0.000002711 0.000012179 -0.000000769 0.000003119 0.000003729 0.000010887 -0.000012626 -0.000013479 -0.000003573 0.000034464 -0.000001378 0.000013347 -0.000019096 0.000027897 -0.000004883 0.000018396 -0.000003983 -0.000013088 -0.000025581 0.000001098 -0.000001532 0.000004649 0.000018890 0.000002530 -0.000010495 -0.000026074 -0.000006824 0.000021463 0.000017635 0.000012237 -0.000015267 0.000001327 0.000016873 0.000011488 -0.000009268 0.000004735 -0.000001191 0.000015290 0.000007135 0.000002506 -0.000010686 -0.000025500 -0.000008325 -0.000012592 -0.000012822 0.000010464 -0.000012090 -0.000016700 -0.000003531 -0.000015564 0.000000231 -0.000006620 -0.000007770 -0.000013531 -0.000001555 -0.000017055 0.000021448 -0.000006320 0.000007121 0.000019676 -0.000008691 -0.000001685 0.000016788 0.000028264 -0.000006341 0.000007047 -0.000016833 -0.000011716 0.000006060 -0.000023915 -0.000002590 0.000027333 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 9Agua-BF3 CONF146 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; Optimization 9Agua-BF3 CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF146/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 23 23 26 26 27 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 24 25 27 28 29 30 31 1.3925 1.4081 1.4126 1.4991 1.0357 1.0169 1.498 1.5658 0.9822 1.8041 0.9701 0.9656 0.9914 0.966 1.7397 0.9901 0.9838 1.7682 1.7256 1.7903 0.9818 1.7986 0.9761 1.7527 0.9709 0.9652 0.9887 0.982 0.9651 1.7844 0.9842 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 8 8 27 18 18 18 27 27 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 27 30 31 30 31 31 111.2631 110.2319 108.1569 109.3001 107.4191 110.4274 114.5254 114.7787 106.6935 97.9747 114.978 106.8177 106.4885 103.6221 105.2901 109.1008 109.9591 121.2097 95.9358 103.6168 101.9051 104.1324 102.5604 109.838 112.5481 105.0158 95.6967 111.6882 98.0587 105.3093 98.264 108.6441 105.0076 96.9838 103.6532 118.9791 111.3237 118.6965 106.2452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 19 11 13 13 17 19 26 13 5 5 19 11 13 13 17 19 26 13 6 7 8 12 14 16 18 25 27 30 6 7 8 12 14 16 18 25 27 30 13 11 26 17 23 21 29 23 29 29 13 11 26 17 23 21 29 23 29 29 8 9 1 1 11 1 1 1 11 2 8 9 1 1 11 1 1 1 11 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.2742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8179 174.9347 166.1478 165.5259 160.7496 172.797 175.5172 174.0142 173.7196 180.9133 188.0808 182.9085 187.7228 182.1309 179.0619 184.7045 178.0015 183.6304 171.4804 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 6 6 6 14 14 14 16 16 16 9 9 9 12 12 12 8 8 20 20 20 20 25 25 8 8 8 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 18 27 31 18 27 31 18 27 31 27 30 31 27 30 31 14 24 14 24 27 28 27 28 18 30 31 18 30 31 178.8441 -57.2127 58.6526 -177.4042 -60.4583 63.485 -52.9551 59.6384 71.8512 -175.5553 -160.8258 -45.6008 82.582 71.4442 -173.3307 -45.148 28.4345 -75.656 -88.1212 167.7882 120.1444 14.1681 -130.212 123.8117 10.7603 -95.216 -168.7206 -60.3967 79.9864 -171.6896 -59.4751 48.8488 -6.5429 93.9166 -133.1933 -119.1669 -18.7074 114.1827 109.7818 -149.7587 -16.8686 -154.5548 -41.1563 75.5355 -56.9771 56.4214 173.1132 -68.7931 45.6766 40.7511 155.2209 -51.4199 57.0181 61.7125 170.1505 72.6745 -34.1625 -157.9868 -38.0435 -144.8805 91.2952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00079 0.00104 0.00141 0.00191 0.00229 0.00242 0.00254 0.00325 0.00369 0.00460 0.00477 0.00541 0.00567 0.00667 0.00717 0.00781 0.00876 0.00909 0.00957 0.00966 0.01066 0.01116 0.01128 0.01239 0.01269 0.01307 0.01365 0.01386 0.01449 0.01563 0.01634 0.01737 0.01784 0.01823 0.01908 0.02021 0.02044 0.02141 0.02361 0.02423 0.02600 0.02953 0.03315 0.03499 0.03881 0.04048 0.04324 0.04533 0.05325 0.05408 0.05916 0.06429 0.06556 0.07245 0.07420 0.08737 0.09348 0.09705 0.12539 0.14156 0.17103 0.19039 0.20545 0.28359 0.28931 0.34309 0.35636 0.36584 0.39420 0.41674 0.42183 0.42847 0.43854 0.45028 0.45564 0.46000 0.46400 0.46645 0.49732 0.50114 0.52290 0.52530 0.52645 0.52653 0.52699 0.54158 Angle between quadratic step and forces= 68.05 degrees. 1 2 3 0.00175425 0.00000207 0.00000000 0.00000154 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.63149 2.66098 2.66936 2.83286 1.95711 1.92166 2.83074 2.95891 1.85603 3.40923 1.83327 1.82480 1.87348 1.82554 3.28759 1.87093 1.85910 3.34136 3.26097 3.38325 1.85540 3.39891 1.84456 3.31217 1.83478 1.82388 1.86843 1.85579 1.82386 3.37202 1.85992 1.82405 1.94191 1.92391 1.88769 1.90765 1.87482 1.92732 1.99884 2.00327 1.86215 1.70998 2.00674 1.86432 1.85858 1.80855 1.83766 1.90417 1.91915 2.11551 1.67440 1.80845 1.77858 1.81745 1.79002 1.91704 1.96433 1.83287 1.67022 1.94933 1.71145 1.83799 1.71503 1.89620 1.83273 1.69269 1.80909 2.07658 1.94297 2.07165 1.85433 3.12892 3.05115 3.05319 2.89983 2.88897 2.80561 3.01588 3.06335 3.03712 3.03198 3.15753 3.28263 3.19236 3.27638 3.17878 3.12522 3.22370 3.10671 3.20495 2.99290 3.12142 -0.99855 1.02368 -3.09629 -1.05520 1.10802 -0.92424 1.04089 1.25404 -3.06402 -2.80694 -0.79588 1.44133 1.24694 -3.02519 -0.78798 0.49628 -1.32045 -1.53801 2.92846 2.09692 0.24728 -2.27263 2.16092 0.18780 -1.66183 -2.94473 -1.05412 1.39603 -2.99655 -1.03804 0.85257 -0.11419 1.63915 -2.32466 -2.07985 -0.32651 1.99286 1.91605 -2.61378 -0.29441 -2.69749 -0.71831 1.31834 -0.99444 0.98474 3.02139 -1.20067 0.79721 0.71124 2.70911 -0.89745 0.99515 1.07709 2.96969 1.26841 -0.59625 -2.75739 -0.66398 -2.52864 1.59340 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00007 -0.00009 0.00005 0.00006 0.00007 -0.00015 -0.00036 0.00004 -0.00058 0.00001 -0.00000 -0.00013 -0.00000 0.00135 0.00014 0.00004 0.00015 -0.00128 -0.00048 -0.00004 0.00022 -0.00002 -0.00050 -0.00003 0.00001 0.00004 -0.00000 0.00000 0.00033 0.00001 -0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00026 -0.00008 -0.00013 0.00083 0.00022 0.00007 0.00003 -0.00036 0.00063 -0.00017 -0.00122 0.00110 -0.00038 -0.00007 0.00014 -0.00015 -0.00021 -0.00008 0.00036 0.00010 0.00046 -0.00100 0.00042 0.00002 0.00072 -0.00104 0.00002 -0.00164 0.00003 0.00366 0.00006 -0.00194 0.00000 0.00012 0.00002 -0.00077 -0.00106 0.00096 0.00034 -0.00018 -0.00002 0.00036 -0.00031 0.00025 0.00007 -0.00002 -0.00005 -0.00002 0.00045 -0.00013 -0.00019 -0.00013 0.00008 0.00091 0.00043 0.00096 0.00047 0.00089 0.00041 0.00012 0.00081 -0.00038 0.00031 -0.00151 -0.00182 -0.00045 -0.00102 -0.00133 0.00003 -0.00026 -0.00007 -0.00062 -0.00044 0.00168 0.00124 0.00152 0.00109 0.00066 0.00023 0.00101 0.00111 0.00142 0.00152 0.00160 0.00171 0.00013 -0.00169 -0.00419 0.00029 -0.00154 -0.00404 0.00075 -0.00107 -0.00357 0.00063 0.00027 0.00217 0.00023 -0.00012 0.00178 -0.00096 -0.00193 -0.00127 -0.00225 -0.00098 -0.00102 -0.00132 -0.00137 0.00110 0.00166 0.00328 0.00190 0.00246 0.00407 0.00013 -0.00007 -0.00009 0.00005 0.00006 0.00007 -0.00015 -0.00036 0.00004 -0.00058 0.00001 -0.00000 -0.00013 -0.00000 0.00135 0.00014 0.00004 0.00015 -0.00128 -0.00048 -0.00004 0.00022 -0.00002 -0.00050 -0.00003 0.00001 0.00004 -0.00000 0.00000 0.00033 0.00001 -0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00026 -0.00008 -0.00013 0.00083 0.00022 0.00007 0.00003 -0.00036 0.00063 -0.00017 -0.00122 0.00110 -0.00038 -0.00007 0.00014 -0.00015 -0.00021 -0.00008 0.00036 0.00010 0.00046 -0.00100 0.00042 0.00002 0.00072 -0.00104 0.00002 -0.00164 0.00003 0.00366 0.00006 -0.00194 -0.00000 0.00012 0.00002 -0.00077 -0.00105 0.00096 0.00034 -0.00018 -0.00002 0.00036 -0.00031 0.00025 0.00007 -0.00002 -0.00005 -0.00001 0.00045 -0.00013 -0.00019 -0.00013 0.00008 0.00091 0.00043 0.00096 0.00047 0.00089 0.00041 0.00012 0.00081 -0.00038 0.00031 -0.00151 -0.00182 -0.00045 -0.00102 -0.00133 0.00003 -0.00026 -0.00007 -0.00062 -0.00044 0.00168 0.00124 0.00152 0.00109 0.00066 0.00023 0.00101 0.00111 0.00142 0.00152 0.00160 0.00171 0.00013 -0.00169 -0.00419 0.00029 -0.00154 -0.00404 0.00075 -0.00107 -0.00357 0.00063 0.00027 0.00217 0.00023 -0.00012 0.00178 -0.00096 -0.00193 -0.00127 -0.00225 -0.00098 -0.00102 -0.00132 -0.00137 0.00110 0.00166 0.00328 0.00190 0.00246 0.00407 2.63162 2.66091 2.66927 2.83291 1.95717 1.92173 2.83059 2.95854 1.85607 3.40865 1.83328 1.82480 1.87335 1.82554 3.28893 1.87107 1.85914 3.34151 3.25969 3.38277 1.85536 3.39913 1.84455 3.31167 1.83476 1.82389 1.86847 1.85579 1.82386 3.37236 1.85994 1.82404 1.94188 1.92392 1.88764 1.90767 1.87486 1.92734 1.99858 2.00318 1.86202 1.71081 2.00696 1.86439 1.85861 1.80819 1.83829 1.90400 1.91793 2.11660 1.67402 1.80839 1.77872 1.81730 1.78981 1.91696 1.96470 1.83297 1.67068 1.94833 1.71186 1.83801 1.71575 1.89516 1.83275 1.69105 1.80912 2.08024 1.94302 2.06971 1.85433 3.12905 3.05117 3.05241 2.89877 2.88993 2.80595 3.01570 3.06333 3.03748 3.03167 3.15779 3.28270 3.19234 3.27633 3.17877 3.12567 3.22357 3.10652 3.20483 2.99298 3.12233 -0.99812 1.02464 -3.09581 -1.05430 1.10843 -0.92412 1.04169 1.25366 -3.06371 -2.80845 -0.79770 1.44088 1.24591 -3.02653 -0.78795 0.49602 -1.32052 -1.53863 2.92802 2.09859 0.24852 -2.27110 2.16201 0.18846 -1.66161 -2.94372 -1.05301 1.39744 -2.99503 -1.03643 0.85428 -0.11406 1.63746 -2.32885 -2.07957 -0.32805 1.98883 1.91681 -2.61486 -0.29798 -2.69686 -0.71804 1.32051 -0.99421 0.98461 3.02317 -1.20163 0.79527 0.70997 2.70687 -0.89842 0.99413 1.07576 2.96832 1.26951 -0.59459 -2.75411 -0.66209 -2.52618 1.59748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.007251 0.001754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.781504e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.7730870210 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) -0.0330491769 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392525 0.000000 1.408130 2.311746 0.000000 1.412562 2.301073 2.300653 0.000000 1.499085 2.342521 2.343912 2.391804 0.000000 2.146800 3.273371 2.626923 2.697440 1.035658 0.000000 2.135219 2.616501 3.262445 2.713233 1.016901 1.646730 0.000000 5.774243 6.474354 6.647175 5.822603 4.475398 4.062240 3.872687 0.000000 2.965568 3.596568 4.103312 1.949058 3.119723 3.244924 2.816889 4.775989 0.000000 4.263650 5.551748 3.380347 4.295523 4.452399 3.802420 5.319856 7.093188 5.475152 0.000000 3.504718 3.711101 4.762574 3.684473 2.574238 2.957915 1.565786 3.165399 2.902716 6.626253 0.000000 3.505998 3.847704 4.804351 3.293402 2.847228 3.105562 1.966036 3.323766 2.077697 6.463321 0.991404 0.000000 3.438134 4.698183 3.577878 3.640796 2.533501 1.497962 2.981003 3.879163 3.912653 3.253301 3.935764 3.937108 0.000000 4.127163 5.271289 4.270390 4.500316 2.972329 2.016422 3.297443 3.501154 4.651831 3.925106 4.102072 4.277136 0.990055 0.000000 3.879546 3.732980 5.199923 4.114981 3.152277 3.737084 2.159252 3.890953 3.379116 7.399465 0.966036 1.571720 4.842707 5.004177 0.000000 3.530571 4.854649 3.280796 3.781355 2.930710 1.976333 3.611587 4.845637 4.431173 2.337448 4.760314 4.748546 0.983792 1.607951 5.624217 0.000000 3.757363 4.353550 4.923727 2.882540 3.592141 3.613407 3.083639 4.184382 0.970124 6.064336 2.707005 1.739716 4.106776 4.718952 3.217831 4.773945 0.000000 3.980480 4.825810 4.974606 3.144180 3.632146 3.371093 3.249123 3.738012 1.534155 5.572554 3.023754 2.166875 3.509930 4.109208 3.737428 4.198078 0.981835 0.000000 5.475423 6.063796 6.333340 5.752299 4.076604 3.785758 3.463040 0.982170 4.940668 7.085696 2.844247 3.289454 3.835956 3.360874 3.500977 4.780839 4.477304 4.160761 0.000000 4.717692 5.203530 5.702472 4.993339 3.384255 3.283062 2.634653 1.544534 4.186278 6.841939 1.873022 2.404767 3.672606 3.407625 2.543040 4.620183 3.779727 3.630620 0.976100 0.000000 3.792840 5.052188 2.888488 4.111980 3.800411 3.163601 4.713916 6.614204 5.344121 0.965645 6.091124 6.060117 2.738320 3.310895 6.848368 1.790341 5.920614 5.469329 6.493350 6.248534 0.000000 2.970257 4.172193 1.943205 3.389809 3.241670 2.833707 4.207309 6.654630 4.857643 1.536552 5.663917 5.639932 2.887917 3.569007 6.336765 2.119696 5.540240 5.239516 6.471861 6.088974 0.970926 0.000000 5.398887 6.316583 5.644050 5.937830 4.010732 3.304012 4.074136 3.098129 5.873830 5.508723 4.508161 4.929428 2.695225 1.725631 5.314693 3.270649 5.758295 5.195438 2.739136 3.184458 4.820103 5.100707 0.000000 6.228451 7.210875 6.429205 6.655157 4.881828 4.094920 4.933811 3.309156 6.476034 5.862747 5.256856 5.593700 3.220001 2.267227 6.088225 3.728847 6.284455 5.619749 3.158702 3.787011 5.265857 5.682730 0.965156 0.000000 5.314172 6.130754 5.801774 5.775064 3.861643 3.279143 3.678567 2.187563 5.447049 6.026676 3.800581 4.247809 2.917739 2.105650 4.584714 3.700582 5.212816 4.712232 1.752724 2.277279 5.366418 5.524915 0.988730 1.553392 0.000000 6.543073 7.399483 7.384767 6.217511 5.477270 4.915669 4.955556 1.804086 4.867386 7.278305 4.256003 3.989133 4.392961 4.228765 5.011382 5.284494 4.120568 3.454636 2.783048 3.143343 7.023194 7.166650 4.217364 4.142556 3.539372 0.000000 5.864834 6.818534 6.651873 5.437898 4.919608 4.295969 4.505142 2.174498 4.148080 6.425502 4.025589 3.626782 3.706369 3.721779 4.863170 4.554526 3.479195 2.683207 3.051026 3.214012 6.236338 6.373318 4.100086 4.106414 3.544037 0.982043 0.000000 6.835400 7.581938 7.800945 6.400524 5.864452 5.428178 5.229436 2.302068 4.830955 7.918660 4.298437 3.923718 5.085706 5.019463 4.932127 5.991782 3.968192 3.447421 3.238805 3.438188 7.693909 7.755562 5.063168 5.057178 4.308250 0.965144 1.544920 0.000000 4.720526 5.852009 5.348084 4.097838 4.103772 3.398026 3.974795 3.396571 3.109187 4.902361 4.024481 3.459784 2.743187 3.207393 4.921506 3.396658 2.773483 1.798627 3.981738 3.838717 4.856383 4.955292 4.306965 4.482420 4.024436 2.761753 1.784398 3.174362 0.000000 4.147571 5.367339 4.626351 3.751968 3.440705 2.601394 3.493907 3.407918 3.216665 4.123483 3.875820 3.493688 1.768171 2.302556 4.818402 2.428375 3.112688 2.244881 3.791886 3.644860 3.971589 4.104244 3.609052 3.874225 3.480673 3.224029 2.330249 3.798473 0.984228 0.000000 5.260371 6.458456 5.735196 4.502598 4.817907 4.065027 4.804689 4.253791 3.628624 4.790965 4.947300 4.327760 3.236977 3.763413 5.827784 3.675856 3.376138 2.418476 4.885908 4.794908 4.927699 5.123061 4.952139 5.015929 4.791624 3.362465 2.402052 3.750121 0.965246 1.559468 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.6022,-.302;-2.961,-1.5897,-1.0878;-3.2008,.5321,-.202;-2.1066,-1.1018,.9923;-1.1003,-.1716,-.9681;-.5882,.5795,-.4719;-.4322,-.9198,-1.1349;3.3708,-.2697,-.799;-.4553,-2.0282,1.4547;-2.302,3.1156,1.7841;.7292,-1.9683,-1.1947;.738,-2.2187,-.2355;.1679,1.6453,.2604;.784,2.0551,-.3974;.528,-2.772,-1.6915;-.5271,2.2986,.5011;.4858,-2.2617,1.4853;.9209,-1.4304,1.7746;2.9156,-.2117,-1.6674;2.1624,-.8268,-1.5833;-2.1361,3.0072,.839;-2.6437,2.2201,.5831;1.9457,2.3498,-1.6389;2.6615,2.9186,-1.3298;2.3344,1.4418,-1.6833;4.0581,-.3027,.8687;3.23,-.1262,1.3661;4.2923,-1.213,1.088;1.6256,.1965,2.0774;1.0923,.7913,1.5024;1.5792,.5681,2.967; 0.5653013 0.3320761 0.2886525 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= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04066366085 -1013.04066366 1 1.009737844988e+03 -4.537621357719e+03 1.446089579895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.31D+01 1.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.93D+00 1.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.31D-02 2.38D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-04 1.03D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-07 4.06D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.15D-13 3.78D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.52D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.831 -1.162 117.732 -0.250 3.070 113.724 108.701 -0.645 110.960 0.382 3.489 107.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10427.100S Fri Sep 30 00:42:04 2022 -24.65613 -24.65357 -24.65058 -19.16806 -19.14176 -19.13485 -19.13401 -19.13378 -19.12386 -19.12380 -19.12288 -19.11395 -6.87353 -1.21111 -1.16804 -1.16544 -1.06909 -1.03210 -1.03106 -1.02347 -1.01799 -1.01407 -1.00667 -1.00349 -0.99473 -0.59820 -0.58260 -0.55562 -0.55009 -0.54410 -0.54342 -0.53866 -0.53289 -0.52906 -0.52520 -0.52341 -0.51197 -0.50238 -0.44793 -0.43899 -0.43086 -0.42734 -0.42475 -0.41224 -0.40971 -0.40721 -0.40164 -0.39630 -0.38999 -0.38782 -0.38094 -0.37870 -0.36743 -0.34308 -0.33759 -0.33355 -0.33098 -0.32496 -0.32381 -0.32138 -0.31554 -0.00527 0.01878 0.02206 0.03218 0.04873 0.05732 0.06438 0.08127 0.08864 0.09850 0.11068 0.11432 0.12115 0.12641 0.13014 0.13803 0.14592 0.15302 0.15351 0.16098 0.16676 0.16925 0.16967 0.17603 0.18523 0.18888 0.19933 0.20444 0.20520 0.20787 0.21425 0.21919 0.22240 0.22454 0.23487 0.24074 0.24535 0.24924 0.25273 0.26311 0.26412 0.27173 0.27359 0.27754 0.27984 0.28132 0.28492 0.28660 0.29342 0.29487 0.30230 0.30773 0.30948 0.31727 0.31870 0.32268 0.33930 0.34279 0.34965 0.37102 0.37762 0.38154 0.40187 0.40432 0.42229 0.42986 0.44821 0.46040 0.46430 0.46987 0.49581 0.50075 0.50617 0.50965 0.52242 0.52357 0.54562 0.55435 0.55867 0.56117 0.56884 0.57718 0.58013 0.60524 0.60579 0.61436 0.62221 0.62937 0.64628 0.65041 0.65561 0.68255 0.69787 0.71346 0.72819 0.78364 0.92916 0.93863 0.95812 0.96201 0.97153 0.98314 0.98621 1.00081 1.00431 1.01308 1.02078 1.03439 1.04137 1.04543 1.05093 1.06260 1.06744 1.07587 1.08061 1.10305 1.10717 1.11371 1.11884 1.12564 1.12696 1.14294 1.16890 1.19333 1.20163 1.22635 1.23727 1.24616 1.27129 1.27776 1.28455 1.28736 1.29990 1.30706 1.31120 1.31655 1.32700 1.33251 1.35321 1.35849 1.36348 1.37738 1.37847 1.39258 1.39671 1.40061 1.40527 1.41727 1.43264 1.43845 1.44757 1.44978 1.46712 1.46768 1.48176 1.49727 1.50157 1.51289 1.51974 1.53292 1.56182 1.57751 1.58435 1.60253 1.60610 1.62647 1.63387 1.64733 1.66429 1.67903 1.69491 1.71468 1.72957 1.74828 1.75488 1.77744 1.78671 1.80031 1.83070 1.87452 1.91999 1.98181 1.99547 2.00758 2.02019 2.03042 2.03391 2.04813 2.05892 2.07344 2.18664 2.19691 2.25188 2.26156 2.28089 2.28694 2.30536 2.31706 2.33144 2.35719 2.36929 2.39409 2.41319 2.42347 2.45565 2.46208 2.57465 2.57878 2.61719 2.64882 2.65040 2.67781 2.68532 2.70554 2.72160 2.73466 2.74803 2.77153 2.78242 2.80788 2.82060 2.86167 2.88405 2.94766 3.07208 3.08047 3.08488 3.09587 3.10434 3.10759 3.12235 3.13177 3.13621 3.14310 3.15824 3.16081 3.16399 3.17476 3.18978 3.20323 3.22041 3.27630 3.29654 3.30629 3.31687 3.31758 3.32706 3.34450 3.35025 3.35912 3.45318 3.62780 3.68223 3.69084 3.69614 3.71726 3.72632 3.74025 3.76037 3.77163 3.79382 3.79563 3.80775 3.82079 3.83058 3.83453 3.88070 3.88653 3.89890 3.90810 3.91849 3.92391 3.93200 3.94454 3.95184 3.95790 3.97733 3.97875 4.08325 4.23842 4.25090 4.39499 4.63789 4.64790 4.99331 5.00300 5.01666 5.02453 5.03663 5.05146 5.05725 5.09496 5.13628 5.37509 5.38078 5.39341 5.40404 5.42844 5.43466 5.47211 5.49073 5.54388 5.62328 5.64719 5.64997 5.66763 5.67920 5.69399 5.70436 5.74242 5.76879 6.29542 6.31396 6.34295 6.39047 6.41119 6.44077 6.46063 6.60820 6.63257 14.55096 49.87232 49.87654 49.88944 49.89885 49.92883 49.93291 49.93940 49.96263 49.97786 66.82275 66.83333 66.84059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.015991 -0.404034 -0.448432 -0.444941 -0.888547 0.575800 0.567333 0.396032 0.300055 0.322571 -0.763102 0.396445 -0.904557 0.470392 0.352560 0.472048 -0.668420 0.387656 -0.760561 0.371741 -0.663646 0.331061 -0.754898 0.323384 0.417445 -0.722512 0.399873 0.311771 -0.717893 0.384450 0.344934 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.015991 -0.404034 -0.448432 -0.444941 0.254586 -0.014096 0.037884 0.019292 0.007212 -0.010014 -0.014070 -0.010868 0.011491 -0.00000 1.88609902e+00 5.27990556e-01 2.39996785e+00 1.16830674e+02 -1.16237678e+00 1.17732495e+02 -2.49549219e-01 3.07034876e+00 1.13723899e+02 -0.0012 0.0006 0.0006 2.2003 12.2620 15.8636 26.4572 35.4080 40.2306 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 25.4866 33.7156 40.1104 43.7768 44.4664 52.2755 65.1286 76.4086 83.1037 93.1343 108.3178 120.2267 134.6159 154.7052 169.5003 198.4760 200.4843 207.5764 218.0641 227.8977 238.0751 243.3642 253.5352 263.1098 267.0965 280.1214 284.2988 285.3442 299.6770 351.0694 368.4745 383.6332 391.5317 440.5275 450.0713 459.1517 474.3917 480.2671 488.0940 506.1859 510.7555 518.3921 564.9355 629.0337 650.4633 675.1640 727.6061 740.4213 768.1751 772.0713 797.6458 831.9949 847.4027 881.6985 933.1808 982.3663 1016.2787 1038.0025 1173.2678 1330.6257 1592.1503 1601.9800 1607.9109 1610.0845 1619.8904 1631.4005 1647.3766 1650.2669 1751.0239 2439.5095 2796.7554 3261.3832 3273.2613 3330.5108 3392.5328 3429.3804 3443.7311 3467.6711 3498.4960 3592.7008 3706.4289 3732.3198 3817.7644 3828.0867 3828.3390 3831.2108 3832.9700 5.9677 8.4914 5.4298 6.1359 7.1333 6.3917 6.8013 6.8701 6.6345 8.0100 8.6823 6.7780 7.2188 6.8472 4.8642 4.1204 1.6711 2.1802 3.1707 6.2410 5.4255 4.1652 3.4150 2.4980 1.5699 3.2101 1.3486 1.3853 1.2948 3.7526 2.6941 2.1036 1.0875 1.0446 1.0976 1.1009 1.3934 1.6420 1.3870 2.5934 7.0379 1.7698 1.0477 1.0556 1.0510 1.0605 1.1106 7.9185 1.0371 1.0479 1.0568 1.0428 1.0626 1.0690 8.8464 5.7052 1.1031 6.2270 1.1099 1.1394 1.0743 1.0767 1.0714 1.0702 1.0724 1.0677 1.0705 1.0733 1.0610 1.1111 1.0686 1.0661 1.0665 1.0631 1.0728 1.0667 1.0644 1.0638 1.0623 1.0692 1.0540 1.0665 1.0666 1.0671 1.0665 1.0675 1.0744 0.0023 0.0057 0.0051 0.0069 0.0083 0.0103 0.0170 0.0236 0.0270 0.0409 0.0600 0.0577 0.0771 0.0966 0.0823 0.0956 0.0396 0.0553 0.0888 0.1910 0.1812 0.1453 0.1293 0.1019 0.0660 0.1484 0.0642 0.0665 0.0685 0.2725 0.2155 0.1824 0.0982 0.1194 0.1310 0.1367 0.1848 0.2232 0.1947 0.3915 1.0817 0.2802 0.1970 0.2461 0.2620 0.2848 0.3464 2.5577 0.3606 0.3680 0.3961 0.4253 0.4496 0.4896 4.5389 3.2439 0.6713 3.9530 0.9001 1.1886 1.6045 1.6281 1.6321 1.6346 1.6580 1.6742 1.7117 1.7222 1.9166 3.8957 4.9245 6.6814 6.7324 6.9475 7.2749 7.3916 7.4376 7.5365 7.6609 8.1312 8.5308 8.7536 9.1597 9.2137 9.2092 9.2316 9.2999 4.4136 2.1117 6.0358 1.1406 3.6524 2.4465 2.7206 0.1022 5.3693 1.2873 2.5162 14.3084 13.3042 24.7705 38.0930 30.7905 88.1774 80.5897 22.0221 27.8802 84.4046 177.0744 50.0350 82.0757 173.4807 64.3149 43.8768 182.4094 152.7514 19.3572 112.4970 133.5241 124.7657 84.4588 114.5130 52.7811 222.6128 96.9738 65.8691 106.5238 139.8392 151.9382 30.6132 131.6382 159.7469 358.2913 543.6545 49.4797 158.4218 136.1390 650.8395 105.2977 64.6825 25.7626 612.6362 394.9591 243.9506 476.2354 456.4546 76.3495 221.7957 114.7086 174.4727 41.5632 121.0083 94.3272 89.2178 89.1861 211.1500 3373.8778 2143.6986 440.8012 1774.4234 2078.1474 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0406637 6.542E-9 1.469E-5 0.2349021 0.2611191 -1012.7795446 -1012.7786004 -1012.8624089 -8.3706397,-8.999575,17.3702147,5.8249053,8.9875109,-3.4165973 C01 [X(B1F3H18O9)] 0.8773612 2.3542697 1.8120818 2.3524491 -0.0672091 -0.0535453 -0.0401365 2.3867305 -0.0181893 -0.0207455 0.0593975 2.2974041 -0.5965048 0.0314352 0.0322867 0.0225039 -0.7105499 -0.2473192 0.0374384 -0.2857808 -1.2100772 -0.5888908 0.0239258 0.0205504 0.0208038 -1.0018491 0.3531701 0.0158787 0.3641412 -1.0568224 -1.0763447 -0.3068115 -0.0527155 -0.3203109 -0.9818107 -0.0285558 -0.0755053 -0.0419504 -0.5995248 -1.1084398 0.3945643 0.1124463 0.3825752 -1.2778168 -0.0152425 0.1317555 0.0308612 -1.492632 0.409379 -0.0463435 -0.2282202 -0.0681277 0.5340107 0.4733446 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.7730870210 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) -0.0330491769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392525 0.000000 1.408130 2.311746 0.000000 1.412562 2.301073 2.300653 0.000000 1.499085 2.342521 2.343912 2.391804 0.000000 2.146800 3.273371 2.626923 2.697440 1.035658 0.000000 2.135219 2.616501 3.262445 2.713233 1.016901 1.646730 0.000000 5.774243 6.474354 6.647175 5.822603 4.475398 4.062240 3.872687 0.000000 2.965568 3.596568 4.103312 1.949058 3.119723 3.244924 2.816889 4.775989 0.000000 4.263650 5.551748 3.380347 4.295523 4.452399 3.802420 5.319856 7.093188 5.475152 0.000000 3.504718 3.711101 4.762574 3.684473 2.574238 2.957915 1.565786 3.165399 2.902716 6.626253 0.000000 3.505998 3.847704 4.804351 3.293402 2.847228 3.105562 1.966036 3.323766 2.077697 6.463321 0.991404 0.000000 3.438134 4.698183 3.577878 3.640796 2.533501 1.497962 2.981003 3.879163 3.912653 3.253301 3.935764 3.937108 0.000000 4.127163 5.271289 4.270390 4.500316 2.972329 2.016422 3.297443 3.501154 4.651831 3.925106 4.102072 4.277136 0.990055 0.000000 3.879546 3.732980 5.199923 4.114981 3.152277 3.737084 2.159252 3.890953 3.379116 7.399465 0.966036 1.571720 4.842707 5.004177 0.000000 3.530571 4.854649 3.280796 3.781355 2.930710 1.976333 3.611587 4.845637 4.431173 2.337448 4.760314 4.748546 0.983792 1.607951 5.624217 0.000000 3.757363 4.353550 4.923727 2.882540 3.592141 3.613407 3.083639 4.184382 0.970124 6.064336 2.707005 1.739716 4.106776 4.718952 3.217831 4.773945 0.000000 3.980480 4.825810 4.974606 3.144180 3.632146 3.371093 3.249123 3.738012 1.534155 5.572554 3.023754 2.166875 3.509930 4.109208 3.737428 4.198078 0.981835 0.000000 5.475423 6.063796 6.333340 5.752299 4.076604 3.785758 3.463040 0.982170 4.940668 7.085696 2.844247 3.289454 3.835956 3.360874 3.500977 4.780839 4.477304 4.160761 0.000000 4.717692 5.203530 5.702472 4.993339 3.384255 3.283062 2.634653 1.544534 4.186278 6.841939 1.873022 2.404767 3.672606 3.407625 2.543040 4.620183 3.779727 3.630620 0.976100 0.000000 3.792840 5.052188 2.888488 4.111980 3.800411 3.163601 4.713916 6.614204 5.344121 0.965645 6.091124 6.060117 2.738320 3.310895 6.848368 1.790341 5.920614 5.469329 6.493350 6.248534 0.000000 2.970257 4.172193 1.943205 3.389809 3.241670 2.833707 4.207309 6.654630 4.857643 1.536552 5.663917 5.639932 2.887917 3.569007 6.336765 2.119696 5.540240 5.239516 6.471861 6.088974 0.970926 0.000000 5.398887 6.316583 5.644050 5.937830 4.010732 3.304012 4.074136 3.098129 5.873830 5.508723 4.508161 4.929428 2.695225 1.725631 5.314693 3.270649 5.758295 5.195438 2.739136 3.184458 4.820103 5.100707 0.000000 6.228451 7.210875 6.429205 6.655157 4.881828 4.094920 4.933811 3.309156 6.476034 5.862747 5.256856 5.593700 3.220001 2.267227 6.088225 3.728847 6.284455 5.619749 3.158702 3.787011 5.265857 5.682730 0.965156 0.000000 5.314172 6.130754 5.801774 5.775064 3.861643 3.279143 3.678567 2.187563 5.447049 6.026676 3.800581 4.247809 2.917739 2.105650 4.584714 3.700582 5.212816 4.712232 1.752724 2.277279 5.366418 5.524915 0.988730 1.553392 0.000000 6.543073 7.399483 7.384767 6.217511 5.477270 4.915669 4.955556 1.804086 4.867386 7.278305 4.256003 3.989133 4.392961 4.228765 5.011382 5.284494 4.120568 3.454636 2.783048 3.143343 7.023194 7.166650 4.217364 4.142556 3.539372 0.000000 5.864834 6.818534 6.651873 5.437898 4.919608 4.295969 4.505142 2.174498 4.148080 6.425502 4.025589 3.626782 3.706369 3.721779 4.863170 4.554526 3.479195 2.683207 3.051026 3.214012 6.236338 6.373318 4.100086 4.106414 3.544037 0.982043 0.000000 6.835400 7.581938 7.800945 6.400524 5.864452 5.428178 5.229436 2.302068 4.830955 7.918660 4.298437 3.923718 5.085706 5.019463 4.932127 5.991782 3.968192 3.447421 3.238805 3.438188 7.693909 7.755562 5.063168 5.057178 4.308250 0.965144 1.544920 0.000000 4.720526 5.852009 5.348084 4.097838 4.103772 3.398026 3.974795 3.396571 3.109187 4.902361 4.024481 3.459784 2.743187 3.207393 4.921506 3.396658 2.773483 1.798627 3.981738 3.838717 4.856383 4.955292 4.306965 4.482420 4.024436 2.761753 1.784398 3.174362 0.000000 4.147571 5.367339 4.626351 3.751968 3.440705 2.601394 3.493907 3.407918 3.216665 4.123483 3.875820 3.493688 1.768171 2.302556 4.818402 2.428375 3.112688 2.244881 3.791886 3.644860 3.971589 4.104244 3.609052 3.874225 3.480673 3.224029 2.330249 3.798473 0.984228 0.000000 5.260371 6.458456 5.735196 4.502598 4.817907 4.065027 4.804689 4.253791 3.628624 4.790965 4.947300 4.327760 3.236977 3.763413 5.827784 3.675856 3.376138 2.418476 4.885908 4.794908 4.927699 5.123061 4.952139 5.015929 4.791624 3.362465 2.402052 3.750121 0.965246 1.559468 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.6022,-.302;-2.961,-1.5897,-1.0878;-3.2008,.5321,-.202;-2.1066,-1.1018,.9923;-1.1003,-.1716,-.9681;-.5882,.5795,-.4719;-.4322,-.9198,-1.1349;3.3708,-.2697,-.799;-.4553,-2.0282,1.4547;-2.302,3.1156,1.7841;.7292,-1.9683,-1.1947;.738,-2.2187,-.2355;.1679,1.6453,.2604;.784,2.0551,-.3974;.528,-2.772,-1.6915;-.5271,2.2986,.5011;.4858,-2.2617,1.4853;.9209,-1.4304,1.7746;2.9156,-.2117,-1.6674;2.1624,-.8268,-1.5833;-2.1361,3.0072,.839;-2.6437,2.2201,.5831;1.9457,2.3498,-1.6389;2.6615,2.9186,-1.3298;2.3344,1.4418,-1.6833;4.0581,-.3027,.8687;3.23,-.1262,1.3661;4.2923,-1.213,1.088;1.6256,.1965,2.0774;1.0923,.7913,1.5024;1.5792,.5681,2.967; 0.5653013 0.3320761 0.2886525 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= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04066366086 -1013.04066366 1 1.009737834052e+03 -4.537621353522e+03 1.446089586633e+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. PT137.300S Fri Sep 30 00:42:21 2022 -24.65613 -24.65357 -24.65058 -19.16805 -19.14176 -19.13485 -19.13401 -19.13378 -19.12387 -19.12380 -19.12288 -19.11394 -6.87353 -1.21111 -1.16804 -1.16544 -1.06909 -1.03210 -1.03106 -1.02347 -1.01799 -1.01407 -1.00667 -1.00349 -0.99473 -0.59820 -0.58260 -0.55562 -0.55009 -0.54410 -0.54342 -0.53866 -0.53289 -0.52906 -0.52520 -0.52341 -0.51196 -0.50238 -0.44793 -0.43899 -0.43086 -0.42734 -0.42475 -0.41224 -0.40971 -0.40721 -0.40164 -0.39630 -0.38999 -0.38782 -0.38094 -0.37870 -0.36743 -0.34309 -0.33759 -0.33355 -0.33098 -0.32496 -0.32381 -0.32138 -0.31554 -0.00527 0.01878 0.02206 0.03218 0.04873 0.05732 0.06438 0.08127 0.08864 0.09850 0.11068 0.11432 0.12115 0.12641 0.13014 0.13803 0.14592 0.15302 0.15351 0.16098 0.16676 0.16925 0.16967 0.17603 0.18523 0.18888 0.19933 0.20444 0.20520 0.20787 0.21425 0.21919 0.22240 0.22454 0.23487 0.24074 0.24535 0.24924 0.25273 0.26311 0.26412 0.27173 0.27359 0.27754 0.27984 0.28132 0.28492 0.28660 0.29342 0.29487 0.30230 0.30773 0.30948 0.31727 0.31870 0.32268 0.33930 0.34279 0.34965 0.37102 0.37762 0.38154 0.40187 0.40432 0.42229 0.42986 0.44821 0.46040 0.46430 0.46987 0.49581 0.50075 0.50617 0.50965 0.52242 0.52357 0.54562 0.55435 0.55867 0.56117 0.56884 0.57718 0.58013 0.60524 0.60579 0.61436 0.62221 0.62937 0.64628 0.65041 0.65561 0.68255 0.69787 0.71346 0.72819 0.78364 0.92916 0.93863 0.95812 0.96201 0.97153 0.98314 0.98621 1.00081 1.00431 1.01308 1.02078 1.03439 1.04137 1.04543 1.05093 1.06260 1.06744 1.07587 1.08061 1.10305 1.10717 1.11371 1.11884 1.12564 1.12696 1.14294 1.16890 1.19333 1.20163 1.22635 1.23727 1.24616 1.27129 1.27776 1.28455 1.28736 1.29990 1.30706 1.31120 1.31655 1.32700 1.33251 1.35321 1.35849 1.36348 1.37738 1.37847 1.39258 1.39671 1.40061 1.40527 1.41727 1.43264 1.43845 1.44757 1.44978 1.46712 1.46768 1.48176 1.49727 1.50157 1.51289 1.51974 1.53292 1.56182 1.57751 1.58435 1.60253 1.60610 1.62647 1.63387 1.64733 1.66429 1.67903 1.69491 1.71468 1.72957 1.74828 1.75488 1.77744 1.78671 1.80031 1.83070 1.87452 1.91999 1.98181 1.99547 2.00758 2.02019 2.03042 2.03391 2.04813 2.05892 2.07344 2.18664 2.19691 2.25188 2.26156 2.28089 2.28694 2.30536 2.31706 2.33144 2.35719 2.36929 2.39409 2.41319 2.42347 2.45565 2.46208 2.57465 2.57878 2.61719 2.64882 2.65040 2.67781 2.68532 2.70554 2.72160 2.73466 2.74803 2.77153 2.78242 2.80788 2.82060 2.86167 2.88405 2.94766 3.07208 3.08047 3.08488 3.09587 3.10434 3.10759 3.12235 3.13177 3.13621 3.14310 3.15824 3.16081 3.16399 3.17477 3.18978 3.20323 3.22041 3.27630 3.29654 3.30629 3.31687 3.31758 3.32706 3.34450 3.35025 3.35912 3.45318 3.62780 3.68223 3.69084 3.69614 3.71726 3.72632 3.74025 3.76037 3.77163 3.79382 3.79563 3.80775 3.82079 3.83058 3.83453 3.88070 3.88653 3.89890 3.90810 3.91849 3.92391 3.93200 3.94454 3.95184 3.95790 3.97733 3.97875 4.08325 4.23842 4.25090 4.39499 4.63789 4.64790 4.99331 5.00300 5.01666 5.02453 5.03663 5.05146 5.05725 5.09496 5.13628 5.37509 5.38078 5.39340 5.40404 5.42844 5.43466 5.47211 5.49073 5.54388 5.62328 5.64719 5.64997 5.66763 5.67920 5.69399 5.70436 5.74242 5.76879 6.29542 6.31396 6.34295 6.39047 6.41119 6.44077 6.46063 6.60820 6.63257 14.55096 49.87232 49.87654 49.88944 49.89885 49.92884 49.93291 49.93940 49.96263 49.97786 66.82275 66.83333 66.84059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.015989 -0.404034 -0.448433 -0.444941 -0.888544 0.575799 0.567333 0.396031 0.300054 0.322572 -0.763104 0.396446 -0.904557 0.470392 0.352561 0.472048 -0.668418 0.387655 -0.760559 0.371740 -0.663647 0.331061 -0.754899 0.323384 0.417445 -0.722513 0.399873 0.311771 -0.717894 0.384450 0.344935 0.00000 4.7940 1.3420 6.1001 7.8737 -108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997 -19.7245 10.7721 8.9524 -6.9927 2.0705 17.0997 13.4142 -8.8738 62.7958 39.1976 13.1956 52.2294 -14.5539 12.8417 0.1944 -12.6945 -2971.6030 -1305.6636 -726.8686 -126.7921 -6.7252 73.9833 157.7665 83.2181 129.8374 -577.0365 -601.8961 -324.7001 -40.0273 -58.9135 -47.9983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406637 RMSD=9.851e-09 Dipole=0.8773624,2.3542698,1.8120788 Quadrupole=-8.3706306,-8.9995806,17.3702112,5.8249081,8.9875127,-3.4165974 PG=C01 [X(B1F3H18O9)] 0 0.9670662672 -2.098272857 -0.9590261381 0 0.9879023577 -2.6006263043 -2.2576146465 0 0.9702675437 -3.1378384312 -0.0092240048 0 2.084865588 -1.2627533557 -0.7404780962 0 -0.3057842062 -1.3276659498 -0.7766170539 0 -0.4320342684 -0.9236445628 0.1685897981 0 -0.4432860249 -0.5687984115 -1.4394141681 0 -2.1280856398 2.7346914454 -0.3231215302 0 2.0839624824 0.6420399493 -1.1535007176 0 1.1458613253 -2.4177909159 3.2888735389 0 -0.5967115097 0.7551532535 -2.2611804363 0 0.268525199 1.1713855925 -2.0142020875 0 -0.6015325896 -0.3143227467 1.5264883875 0 -1.5665784906 -0.117783783 1.6278211136 0 -0.5891119511 0.6429416782 -3.2206473759 0 -0.3552694219 -1.0430383199 2.1398192488 0 1.7803249848 1.5588216934 -1.245459542 0 1.4907597984 1.7984983597 -0.3384272008 0 -2.6452384816 2.0106322554 -0.7389936828 0 -1.9988461716 1.5536775875 -1.310081351 0 0.3553590109 -2.5669286244 2.7547062966 0 0.6867967988 -2.8725668904 1.8948040694 0 -3.1987810897 0.3950315498 1.4025686584 0 -3.4943931945 0.9693715831 2.119696579 0 -3.0501740495 0.995709702 0.6314079283 0 -1.082478456 3.9357682942 0.5247267527 0 -0.3826015794 3.3201914607 0.8339932425 0 -0.6521155598 4.4914709067 -0.1366996688 0 0.7779800273 2.0453694046 1.2943802094 0 0.3198814474 1.1940447194 1.4790348237 0 1.366860701 2.2029996952 2.0427599453 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1068.7730870210 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) -0.0330491769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392525 0.000000 1.408130 2.311746 0.000000 1.412562 2.301073 2.300653 0.000000 1.499085 2.342521 2.343912 2.391804 0.000000 2.146800 3.273371 2.626923 2.697440 1.035658 0.000000 2.135219 2.616501 3.262445 2.713233 1.016901 1.646730 0.000000 5.774243 6.474354 6.647175 5.822603 4.475398 4.062240 3.872687 0.000000 2.965568 3.596568 4.103312 1.949058 3.119723 3.244924 2.816889 4.775989 0.000000 4.263650 5.551748 3.380347 4.295523 4.452399 3.802420 5.319856 7.093188 5.475152 0.000000 3.504718 3.711101 4.762574 3.684473 2.574238 2.957915 1.565786 3.165399 2.902716 6.626253 0.000000 3.505998 3.847704 4.804351 3.293402 2.847228 3.105562 1.966036 3.323766 2.077697 6.463321 0.991404 0.000000 3.438134 4.698183 3.577878 3.640796 2.533501 1.497962 2.981003 3.879163 3.912653 3.253301 3.935764 3.937108 0.000000 4.127163 5.271289 4.270390 4.500316 2.972329 2.016422 3.297443 3.501154 4.651831 3.925106 4.102072 4.277136 0.990055 0.000000 3.879546 3.732980 5.199923 4.114981 3.152277 3.737084 2.159252 3.890953 3.379116 7.399465 0.966036 1.571720 4.842707 5.004177 0.000000 3.530571 4.854649 3.280796 3.781355 2.930710 1.976333 3.611587 4.845637 4.431173 2.337448 4.760314 4.748546 0.983792 1.607951 5.624217 0.000000 3.757363 4.353550 4.923727 2.882540 3.592141 3.613407 3.083639 4.184382 0.970124 6.064336 2.707005 1.739716 4.106776 4.718952 3.217831 4.773945 0.000000 3.980480 4.825810 4.974606 3.144180 3.632146 3.371093 3.249123 3.738012 1.534155 5.572554 3.023754 2.166875 3.509930 4.109208 3.737428 4.198078 0.981835 0.000000 5.475423 6.063796 6.333340 5.752299 4.076604 3.785758 3.463040 0.982170 4.940668 7.085696 2.844247 3.289454 3.835956 3.360874 3.500977 4.780839 4.477304 4.160761 0.000000 4.717692 5.203530 5.702472 4.993339 3.384255 3.283062 2.634653 1.544534 4.186278 6.841939 1.873022 2.404767 3.672606 3.407625 2.543040 4.620183 3.779727 3.630620 0.976100 0.000000 3.792840 5.052188 2.888488 4.111980 3.800411 3.163601 4.713916 6.614204 5.344121 0.965645 6.091124 6.060117 2.738320 3.310895 6.848368 1.790341 5.920614 5.469329 6.493350 6.248534 0.000000 2.970257 4.172193 1.943205 3.389809 3.241670 2.833707 4.207309 6.654630 4.857643 1.536552 5.663917 5.639932 2.887917 3.569007 6.336765 2.119696 5.540240 5.239516 6.471861 6.088974 0.970926 0.000000 5.398887 6.316583 5.644050 5.937830 4.010732 3.304012 4.074136 3.098129 5.873830 5.508723 4.508161 4.929428 2.695225 1.725631 5.314693 3.270649 5.758295 5.195438 2.739136 3.184458 4.820103 5.100707 0.000000 6.228451 7.210875 6.429205 6.655157 4.881828 4.094920 4.933811 3.309156 6.476034 5.862747 5.256856 5.593700 3.220001 2.267227 6.088225 3.728847 6.284455 5.619749 3.158702 3.787011 5.265857 5.682730 0.965156 0.000000 5.314172 6.130754 5.801774 5.775064 3.861643 3.279143 3.678567 2.187563 5.447049 6.026676 3.800581 4.247809 2.917739 2.105650 4.584714 3.700582 5.212816 4.712232 1.752724 2.277279 5.366418 5.524915 0.988730 1.553392 0.000000 6.543073 7.399483 7.384767 6.217511 5.477270 4.915669 4.955556 1.804086 4.867386 7.278305 4.256003 3.989133 4.392961 4.228765 5.011382 5.284494 4.120568 3.454636 2.783048 3.143343 7.023194 7.166650 4.217364 4.142556 3.539372 0.000000 5.864834 6.818534 6.651873 5.437898 4.919608 4.295969 4.505142 2.174498 4.148080 6.425502 4.025589 3.626782 3.706369 3.721779 4.863170 4.554526 3.479195 2.683207 3.051026 3.214012 6.236338 6.373318 4.100086 4.106414 3.544037 0.982043 0.000000 6.835400 7.581938 7.800945 6.400524 5.864452 5.428178 5.229436 2.302068 4.830955 7.918660 4.298437 3.923718 5.085706 5.019463 4.932127 5.991782 3.968192 3.447421 3.238805 3.438188 7.693909 7.755562 5.063168 5.057178 4.308250 0.965144 1.544920 0.000000 4.720526 5.852009 5.348084 4.097838 4.103772 3.398026 3.974795 3.396571 3.109187 4.902361 4.024481 3.459784 2.743187 3.207393 4.921506 3.396658 2.773483 1.798627 3.981738 3.838717 4.856383 4.955292 4.306965 4.482420 4.024436 2.761753 1.784398 3.174362 0.000000 4.147571 5.367339 4.626351 3.751968 3.440705 2.601394 3.493907 3.407918 3.216665 4.123483 3.875820 3.493688 1.768171 2.302556 4.818402 2.428375 3.112688 2.244881 3.791886 3.644860 3.971589 4.104244 3.609052 3.874225 3.480673 3.224029 2.330249 3.798473 0.984228 0.000000 5.260371 6.458456 5.735196 4.502598 4.817907 4.065027 4.804689 4.253791 3.628624 4.790965 4.947300 4.327760 3.236977 3.763413 5.827784 3.675856 3.376138 2.418476 4.885908 4.794908 4.927699 5.123061 4.952139 5.015929 4.791624 3.362465 2.402052 3.750121 0.965246 1.559468 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.6022,-.302;-2.961,-1.5897,-1.0878;-3.2008,.5321,-.202;-2.1066,-1.1018,.9923;-1.1003,-.1716,-.9681;-.5882,.5795,-.4719;-.4322,-.9198,-1.1349;3.3708,-.2697,-.799;-.4553,-2.0282,1.4547;-2.302,3.1156,1.7841;.7292,-1.9683,-1.1947;.738,-2.2187,-.2355;.1679,1.6453,.2604;.784,2.0551,-.3974;.528,-2.772,-1.6915;-.5271,2.2986,.5011;.4858,-2.2617,1.4853;.9209,-1.4304,1.7746;2.9156,-.2117,-1.6674;2.1624,-.8268,-1.5833;-2.1361,3.0072,.839;-2.6437,2.2201,.5831;1.9457,2.3498,-1.6389;2.6615,2.9186,-1.3298;2.3344,1.4418,-1.6833;4.0581,-.3027,.8687;3.23,-.1262,1.3661;4.2923,-1.213,1.088;1.6256,.1965,2.0774;1.0923,.7913,1.5024;1.5792,.5681,2.967; 0.5653013 0.3320761 0.2886525 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= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04066366086 -1013.04066366 1 1.009737834052e+03 -4.537621353522e+03 1.446089586633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7103 160.80 0.0267 0.000 61 62 0.66928 61 63 -0.16170 -1012.75731494 2 Singlet-A 7.8300 158.35 0.0185 0.000 58 62 -0.14575 59 62 -0.44250 60 62 0.47073 60 63 -0.12838 3 Singlet-A 7.8638 157.66 0.0564 0.000 59 62 0.50206 60 62 0.43253 60 63 -0.11091 60 64 0.11414 4 Singlet-A 7.9322 156.31 0.0802 0.000 56 62 -0.13675 56 63 -0.13831 58 62 0.62945 58 64 0.11328 5 Singlet-A 8.0293 154.41 0.0669 0.000 57 62 0.66536 57 64 0.14190 6 Singlet-A 8.0928 153.20 0.0814 0.000 55 62 -0.10030 56 62 0.60049 56 63 0.18110 56 64 0.11010 58 62 0.14563 58 63 -0.16289 7 Singlet-A 8.2023 151.16 0.0250 0.000 55 62 0.66968 56 62 0.11726 8 Singlet-A 8.3569 148.36 0.1070 0.000 54 62 0.66572 55 63 0.11844 55 64 0.10114 9 Singlet-A 8.5010 145.85 0.0134 0.000 61 62 0.20986 61 63 0.58813 61 64 -0.25257 61 65 0.10192 61 66 -0.11590 10 Singlet-A 8.6062 144.06 0.0034 0.000 60 63 -0.14754 61 63 0.30530 61 64 0.57069 61 66 0.10762 11 Singlet-A 8.6075 144.04 0.0214 0.000 60 62 0.25681 60 63 0.46755 60 64 -0.30172 60 66 -0.21177 61 64 0.17654 12 Singlet-A 8.6959 142.58 0.0158 0.000 59 62 0.12832 59 63 0.62773 59 64 0.20986 13 Singlet-A 8.7162 142.25 0.0197 0.000 56 62 0.24665 56 63 -0.17285 58 63 0.54686 59 64 0.15220 60 63 -0.14443 14 Singlet-A 8.7503 141.69 0.0159 0.000 56 63 0.21983 58 62 0.14987 58 64 -0.23684 58 65 0.12103 58 67 -0.12020 59 64 0.43266 60 64 0.14232 61 64 -0.11684 61 65 -0.20198 15 Singlet-A 8.7617 141.51 0.0072 0.000 58 63 -0.13111 58 64 0.36915 59 63 -0.21168 59 64 0.43131 60 64 -0.18559 61 65 0.13100 16 Singlet-A 8.8307 140.40 0.0006 0.000 56 63 -0.16532 57 63 -0.12401 58 63 0.10468 60 63 0.36328 60 64 0.47217 61 65 0.19203 17 Singlet-A 8.8413 140.23 0.0205 0.000 56 63 0.22785 58 63 0.10466 58 64 -0.21225 61 65 0.55619 61 67 -0.11700 18 Singlet-A 8.8894 139.47 0.0196 0.000 57 62 0.14792 57 63 0.59656 57 64 -0.22135 57 66 -0.10657 60 64 0.11731 19 Singlet-A 8.9166 139.05 0.0028 0.000 55 63 -0.15936 56 62 -0.10682 56 63 0.42316 57 64 0.11206 58 63 0.28409 58 64 0.32172 61 65 -0.10466 20 Singlet-A 8.9537 138.47 0.0193 0.000 55 63 -0.13632 56 63 -0.13056 57 62 -0.12589 57 63 0.25963 57 64 0.54713 57 68 0.13731 PT6889.200S Fri Sep 30 00:56:44 2022 -24.65613 -24.65357 -24.65058 -19.16805 -19.14176 -19.13485 -19.13401 -19.13378 -19.12387 -19.12380 -19.12288 -19.11394 -6.87353 -1.21111 -1.16804 -1.16544 -1.06909 -1.03210 -1.03106 -1.02347 -1.01799 -1.01407 -1.00667 -1.00349 -0.99473 -0.59820 -0.58260 -0.55562 -0.55009 -0.54410 -0.54342 -0.53866 -0.53289 -0.52906 -0.52520 -0.52341 -0.51196 -0.50238 -0.44793 -0.43899 -0.43086 -0.42734 -0.42475 -0.41224 -0.40971 -0.40721 -0.40164 -0.39630 -0.38999 -0.38782 -0.38094 -0.37870 -0.36743 -0.34309 -0.33759 -0.33355 -0.33098 -0.32496 -0.32381 -0.32138 -0.31554 -0.00527 0.01878 0.02206 0.03218 0.04873 0.05732 0.06438 0.08127 0.08864 0.09850 0.11068 0.11432 0.12115 0.12641 0.13014 0.13803 0.14592 0.15302 0.15351 0.16098 0.16676 0.16925 0.16967 0.17603 0.18523 0.18888 0.19933 0.20444 0.20520 0.20787 0.21425 0.21919 0.22240 0.22454 0.23487 0.24074 0.24535 0.24924 0.25273 0.26311 0.26412 0.27173 0.27359 0.27754 0.27984 0.28132 0.28492 0.28660 0.29342 0.29487 0.30230 0.30773 0.30948 0.31727 0.31870 0.32268 0.33930 0.34279 0.34965 0.37102 0.37762 0.38154 0.40187 0.40432 0.42229 0.42986 0.44821 0.46040 0.46430 0.46987 0.49581 0.50075 0.50617 0.50965 0.52242 0.52357 0.54562 0.55435 0.55867 0.56117 0.56884 0.57718 0.58013 0.60524 0.60579 0.61436 0.62221 0.62937 0.64628 0.65041 0.65561 0.68255 0.69787 0.71346 0.72819 0.78364 0.92916 0.93863 0.95812 0.96201 0.97153 0.98314 0.98621 1.00081 1.00431 1.01308 1.02078 1.03439 1.04137 1.04543 1.05093 1.06260 1.06744 1.07587 1.08061 1.10305 1.10717 1.11371 1.11884 1.12564 1.12696 1.14294 1.16890 1.19333 1.20163 1.22635 1.23727 1.24616 1.27129 1.27776 1.28455 1.28736 1.29990 1.30706 1.31120 1.31655 1.32700 1.33251 1.35321 1.35849 1.36348 1.37738 1.37847 1.39258 1.39671 1.40061 1.40527 1.41727 1.43264 1.43845 1.44757 1.44978 1.46712 1.46768 1.48176 1.49727 1.50157 1.51289 1.51974 1.53292 1.56182 1.57751 1.58435 1.60253 1.60610 1.62647 1.63387 1.64733 1.66429 1.67903 1.69491 1.71468 1.72957 1.74828 1.75488 1.77744 1.78671 1.80031 1.83070 1.87452 1.91999 1.98181 1.99547 2.00758 2.02019 2.03042 2.03391 2.04813 2.05892 2.07344 2.18664 2.19691 2.25188 2.26156 2.28089 2.28694 2.30536 2.31706 2.33144 2.35719 2.36929 2.39409 2.41319 2.42347 2.45565 2.46208 2.57465 2.57878 2.61719 2.64882 2.65040 2.67781 2.68532 2.70554 2.72160 2.73466 2.74803 2.77153 2.78242 2.80788 2.82060 2.86167 2.88405 2.94766 3.07208 3.08047 3.08488 3.09587 3.10434 3.10759 3.12235 3.13177 3.13621 3.14310 3.15824 3.16081 3.16399 3.17477 3.18978 3.20323 3.22041 3.27630 3.29654 3.30629 3.31687 3.31758 3.32706 3.34450 3.35025 3.35912 3.45318 3.62780 3.68223 3.69084 3.69614 3.71726 3.72632 3.74025 3.76037 3.77163 3.79382 3.79563 3.80775 3.82079 3.83058 3.83453 3.88070 3.88653 3.89890 3.90810 3.91849 3.92391 3.93200 3.94454 3.95184 3.95790 3.97733 3.97875 4.08325 4.23842 4.25090 4.39499 4.63789 4.64790 4.99331 5.00300 5.01666 5.02453 5.03663 5.05146 5.05725 5.09496 5.13628 5.37509 5.38078 5.39340 5.40404 5.42844 5.43466 5.47211 5.49073 5.54388 5.62328 5.64719 5.64997 5.66763 5.67920 5.69399 5.70436 5.74242 5.76879 6.29542 6.31396 6.34295 6.39047 6.41119 6.44077 6.46063 6.60820 6.63257 14.55096 49.87232 49.87654 49.88944 49.89885 49.92884 49.93291 49.93940 49.96263 49.97786 66.82275 66.83333 66.84059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.015989 -0.404034 -0.448433 -0.444941 -0.888544 0.575799 0.567333 0.396031 0.300054 0.322572 -0.763104 0.396446 -0.904557 0.470392 0.352561 0.472048 -0.668418 0.387655 -0.760559 0.371740 -0.663647 0.331061 -0.754899 0.323384 0.417445 -0.722513 0.399873 0.311771 -0.717894 0.384450 0.344935 0.00000 4.7940 1.3420 6.1001 7.8737 -108.2428 -77.7463 -79.5659 -6.9927 2.0705 17.0997 -19.7245 10.7721 8.9524 -6.9927 2.0705 17.0997 13.4142 -8.8738 62.7958 39.1976 13.1956 52.2294 -14.5539 12.8417 0.1944 -12.6945 -2971.6030 -1305.6636 -726.8686 -126.7921 -6.7252 73.9833 157.7665 83.2181 129.8374 -577.0365 -601.8961 -324.7001 -40.0273 -58.9135 -47.9983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406637 RMSD=9.851e-09 PG=C01 [X(B1F3H18O9)] 0 0.9670662672 -2.098272857 -0.9590261381 0 0.9879023577 -2.6006263043 -2.2576146465 0 0.9702675437 -3.1378384312 -0.0092240048 0 2.084865588 -1.2627533557 -0.7404780962 0 -0.3057842062 -1.3276659498 -0.7766170539 0 -0.4320342684 -0.9236445628 0.1685897981 0 -0.4432860249 -0.5687984115 -1.4394141681 0 -2.1280856398 2.7346914454 -0.3231215302 0 2.0839624824 0.6420399493 -1.1535007176 0 1.1458613253 -2.4177909159 3.2888735389 0 -0.5967115097 0.7551532535 -2.2611804363 0 0.268525199 1.1713855925 -2.0142020875 0 -0.6015325896 -0.3143227467 1.5264883875 0 -1.5665784906 -0.117783783 1.6278211136 0 -0.5891119511 0.6429416782 -3.2206473759 0 -0.3552694219 -1.0430383199 2.1398192488 0 1.7803249848 1.5588216934 -1.245459542 0 1.4907597984 1.7984983597 -0.3384272008 0 -2.6452384816 2.0106322554 -0.7389936828 0 -1.9988461716 1.5536775875 -1.310081351 0 0.3553590109 -2.5669286244 2.7547062966 0 0.6867967988 -2.8725668904 1.8948040694 0 -3.1987810897 0.3950315498 1.4025686584 0 -3.4943931945 0.9693715831 2.119696579 0 -3.0501740495 0.995709702 0.6314079283 0 -1.082478456 3.9357682942 0.5247267527 0 -0.3826015794 3.3201914607 0.8339932425 0 -0.6521155598 4.4914709067 -0.1366996688 0 0.7779800273 2.0453694046 1.2943802094 0 0.3198814474 1.1940447194 1.4790348237 0 1.366860701 2.2029996952 2.0427599453 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9671,-2.0983,-.959;.9879,-2.6006,-2.2576;.9703,-3.1378,-.0092;2.0849,-1.2628,-.7405;-.3058,-1.3277,-.7766;-.432,-.9236,.1686;-.4433,-.5688,-1.4394;-2.1281,2.7347,-.3231;2.084,.642,-1.1535;1.1459,-2.4178,3.2889;-.5967,.7552,-2.2612;.2685,1.1714,-2.0142;-.6015,-.3143,1.5265;-1.5666,-.1178,1.6278;-.5891,.6429,-3.2206;-.3553,-1.043,2.1398;1.7803,1.5588,-1.2455;1.4908,1.7985,-.3384;-2.6452,2.0106,-.739;-1.9988,1.5537,-1.3101;.3554,-2.5669,2.7547;.6868,-2.8726,1.8948;-3.1988,.395,1.4026;-3.4944,.9694,2.1197;-3.0502,.9957,.6314;-1.0825,3.9358,.5247;-.3826,3.3202,.834;-.6521,4.4915,-.1367;.778,2.0454,1.2944;.3199,1.194,1.479;1.3669,2.203,2.0428; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1068.7730870210 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) -0.0330491769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392525 0.000000 1.408130 2.311746 0.000000 1.412562 2.301073 2.300653 0.000000 1.499085 2.342521 2.343912 2.391804 0.000000 2.146800 3.273371 2.626923 2.697440 1.035658 0.000000 2.135219 2.616501 3.262445 2.713233 1.016901 1.646730 0.000000 5.774243 6.474354 6.647175 5.822603 4.475398 4.062240 3.872687 0.000000 2.965568 3.596568 4.103312 1.949058 3.119723 3.244924 2.816889 4.775989 0.000000 4.263650 5.551748 3.380347 4.295523 4.452399 3.802420 5.319856 7.093188 5.475152 0.000000 3.504718 3.711101 4.762574 3.684473 2.574238 2.957915 1.565786 3.165399 2.902716 6.626253 0.000000 3.505998 3.847704 4.804351 3.293402 2.847228 3.105562 1.966036 3.323766 2.077697 6.463321 0.991404 0.000000 3.438134 4.698183 3.577878 3.640796 2.533501 1.497962 2.981003 3.879163 3.912653 3.253301 3.935764 3.937108 0.000000 4.127163 5.271289 4.270390 4.500316 2.972329 2.016422 3.297443 3.501154 4.651831 3.925106 4.102072 4.277136 0.990055 0.000000 3.879546 3.732980 5.199923 4.114981 3.152277 3.737084 2.159252 3.890953 3.379116 7.399465 0.966036 1.571720 4.842707 5.004177 0.000000 3.530571 4.854649 3.280796 3.781355 2.930710 1.976333 3.611587 4.845637 4.431173 2.337448 4.760314 4.748546 0.983792 1.607951 5.624217 0.000000 3.757363 4.353550 4.923727 2.882540 3.592141 3.613407 3.083639 4.184382 0.970124 6.064336 2.707005 1.739716 4.106776 4.718952 3.217831 4.773945 0.000000 3.980480 4.825810 4.974606 3.144180 3.632146 3.371093 3.249123 3.738012 1.534155 5.572554 3.023754 2.166875 3.509930 4.109208 3.737428 4.198078 0.981835 0.000000 5.475423 6.063796 6.333340 5.752299 4.076604 3.785758 3.463040 0.982170 4.940668 7.085696 2.844247 3.289454 3.835956 3.360874 3.500977 4.780839 4.477304 4.160761 0.000000 4.717692 5.203530 5.702472 4.993339 3.384255 3.283062 2.634653 1.544534 4.186278 6.841939 1.873022 2.404767 3.672606 3.407625 2.543040 4.620183 3.779727 3.630620 0.976100 0.000000 3.792840 5.052188 2.888488 4.111980 3.800411 3.163601 4.713916 6.614204 5.344121 0.965645 6.091124 6.060117 2.738320 3.310895 6.848368 1.790341 5.920614 5.469329 6.493350 6.248534 0.000000 2.970257 4.172193 1.943205 3.389809 3.241670 2.833707 4.207309 6.654630 4.857643 1.536552 5.663917 5.639932 2.887917 3.569007 6.336765 2.119696 5.540240 5.239516 6.471861 6.088974 0.970926 0.000000 5.398887 6.316583 5.644050 5.937830 4.010732 3.304012 4.074136 3.098129 5.873830 5.508723 4.508161 4.929428 2.695225 1.725631 5.314693 3.270649 5.758295 5.195438 2.739136 3.184458 4.820103 5.100707 0.000000 6.228451 7.210875 6.429205 6.655157 4.881828 4.094920 4.933811 3.309156 6.476034 5.862747 5.256856 5.593700 3.220001 2.267227 6.088225 3.728847 6.284455 5.619749 3.158702 3.787011 5.265857 5.682730 0.965156 0.000000 5.314172 6.130754 5.801774 5.775064 3.861643 3.279143 3.678567 2.187563 5.447049 6.026676 3.800581 4.247809 2.917739 2.105650 4.584714 3.700582 5.212816 4.712232 1.752724 2.277279 5.366418 5.524915 0.988730 1.553392 0.000000 6.543073 7.399483 7.384767 6.217511 5.477270 4.915669 4.955556 1.804086 4.867386 7.278305 4.256003 3.989133 4.392961 4.228765 5.011382 5.284494 4.120568 3.454636 2.783048 3.143343 7.023194 7.166650 4.217364 4.142556 3.539372 0.000000 5.864834 6.818534 6.651873 5.437898 4.919608 4.295969 4.505142 2.174498 4.148080 6.425502 4.025589 3.626782 3.706369 3.721779 4.863170 4.554526 3.479195 2.683207 3.051026 3.214012 6.236338 6.373318 4.100086 4.106414 3.544037 0.982043 0.000000 6.835400 7.581938 7.800945 6.400524 5.864452 5.428178 5.229436 2.302068 4.830955 7.918660 4.298437 3.923718 5.085706 5.019463 4.932127 5.991782 3.968192 3.447421 3.238805 3.438188 7.693909 7.755562 5.063168 5.057178 4.308250 0.965144 1.544920 0.000000 4.720526 5.852009 5.348084 4.097838 4.103772 3.398026 3.974795 3.396571 3.109187 4.902361 4.024481 3.459784 2.743187 3.207393 4.921506 3.396658 2.773483 1.798627 3.981738 3.838717 4.856383 4.955292 4.306965 4.482420 4.024436 2.761753 1.784398 3.174362 0.000000 4.147571 5.367339 4.626351 3.751968 3.440705 2.601394 3.493907 3.407918 3.216665 4.123483 3.875820 3.493688 1.768171 2.302556 4.818402 2.428375 3.112688 2.244881 3.791886 3.644860 3.971589 4.104244 3.609052 3.874225 3.480673 3.224029 2.330249 3.798473 0.984228 0.000000 5.260371 6.458456 5.735196 4.502598 4.817907 4.065027 4.804689 4.253791 3.628624 4.790965 4.947300 4.327760 3.236977 3.763413 5.827784 3.675856 3.376138 2.418476 4.885908 4.794908 4.927699 5.123061 4.952139 5.015929 4.791624 3.362465 2.402052 3.750121 0.965246 1.559468 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3724,-.6022,-.302;-2.961,-1.5897,-1.0878;-3.2008,.5321,-.202;-2.1066,-1.1018,.9923;-1.1003,-.1716,-.9681;-.5882,.5795,-.4719;-.4322,-.9198,-1.1349;3.3708,-.2697,-.799;-.4553,-2.0282,1.4547;-2.302,3.1156,1.7841;.7292,-1.9683,-1.1947;.738,-2.2187,-.2355;.1679,1.6453,.2604;.784,2.0551,-.3974;.528,-2.772,-1.6915;-.5271,2.2986,.5011;.4858,-2.2617,1.4853;.9209,-1.4304,1.7746;2.9156,-.2117,-1.6674;2.1624,-.8268,-1.5833;-2.1361,3.0072,.839;-2.6437,2.2201,.5831;1.9457,2.3498,-1.6389;2.6615,2.9186,-1.3298;2.3344,1.4418,-1.6833;4.0581,-.3027,.8687;3.23,-.1262,1.3661;4.2923,-1.213,1.088;1.6256,.1965,2.0774;1.0923,.7913,1.5024;1.5792,.5681,2.967; 0.5653013 0.3320761 0.2886525 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= 4.01D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04765576993 -1013.08684742269 -0.039191652761 -1013.08702463836 -0.000177215671 -1013.08718423123 -0.000159592873 -1013.08719457414 -0.000010342905 -1013.08719546296 -0.000000888822 -1013.08719548964 -0.000000026681 -1013.08719549916 -0.000000009521 -1013.08719549918 -0.000000000016 -1013.08719550 9 1.009608076536e+03 -4.537922961319e+03 1.446474420109e+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. PT2986S Fri Sep 30 01:03:01 2022 -24.65413 -24.65155 -24.64855 -19.16589 -19.14126 -19.13459 -19.13359 -19.13358 -19.12374 -19.12362 -19.12263 -19.11387 -6.86293 -1.20711 -1.16480 -1.16216 -1.06681 -1.03114 -1.02995 -1.02242 -1.01693 -1.01301 -1.00551 -1.00244 -0.99372 -0.59471 -0.58038 -0.55420 -0.54858 -0.54293 -0.54160 -0.53703 -0.53180 -0.52793 -0.52368 -0.52215 -0.50901 -0.49954 -0.44715 -0.43861 -0.43049 -0.42645 -0.42344 -0.41172 -0.40928 -0.40712 -0.40116 -0.39581 -0.39004 -0.38742 -0.38069 -0.37802 -0.36709 -0.34298 -0.33749 -0.33379 -0.33118 -0.32517 -0.32395 -0.32160 -0.31586 -0.00582 0.01805 0.02140 0.03130 0.04781 0.05585 0.06242 0.07953 0.08628 0.09590 0.10881 0.11191 0.11933 0.12318 0.12843 0.13568 0.14371 0.15010 0.15119 0.15863 0.16453 0.16549 0.16690 0.17336 0.18114 0.18473 0.19509 0.20116 0.20149 0.20414 0.21010 0.21328 0.21758 0.22161 0.22806 0.23658 0.23914 0.24283 0.24520 0.25327 0.25509 0.25912 0.26648 0.27291 0.27367 0.27750 0.27950 0.28366 0.28700 0.28960 0.29150 0.29957 0.30254 0.30542 0.31050 0.31471 0.32306 0.32724 0.34136 0.36086 0.36709 0.37089 0.38825 0.39301 0.40914 0.41249 0.41859 0.42193 0.43606 0.44651 0.45479 0.46448 0.46953 0.47899 0.48218 0.49925 0.50169 0.51310 0.51694 0.51973 0.52462 0.53548 0.53810 0.54487 0.55892 0.57091 0.57530 0.57764 0.58187 0.58469 0.59905 0.60272 0.60843 0.61456 0.61905 0.63291 0.63557 0.65113 0.65830 0.65993 0.66838 0.67650 0.69055 0.70020 0.70374 0.71384 0.71817 0.72550 0.73362 0.75287 0.76331 0.76832 0.79057 0.80548 0.80702 0.82121 0.82561 0.82768 0.83498 0.84493 0.85068 0.86478 0.87518 0.87820 0.88692 0.89420 0.89976 0.90784 0.91359 0.92270 0.93084 0.93713 0.94261 0.95178 0.95442 0.96811 0.97595 0.97741 0.98656 0.98964 0.99412 1.00290 1.00767 1.01066 1.02137 1.03078 1.03413 1.04149 1.04466 1.05474 1.06009 1.06399 1.06667 1.07805 1.08292 1.09181 1.09845 1.10740 1.11401 1.12141 1.12408 1.12770 1.14457 1.14580 1.15809 1.16191 1.16884 1.17587 1.18125 1.18872 1.20101 1.20777 1.21475 1.22315 1.23638 1.24409 1.25195 1.26176 1.27345 1.28272 1.28996 1.29347 1.30164 1.30888 1.31445 1.33039 1.33295 1.33754 1.34501 1.35018 1.36238 1.37042 1.37521 1.38140 1.38322 1.39542 1.39984 1.41257 1.41783 1.43071 1.43507 1.44826 1.44994 1.46427 1.47225 1.47742 1.49080 1.50709 1.51700 1.52241 1.52966 1.53737 1.55200 1.56054 1.56391 1.56772 1.57843 1.58013 1.59353 1.61275 1.62242 1.63572 1.64101 1.64526 1.66094 1.66388 1.67301 1.68520 1.69903 1.71395 1.72936 1.74284 1.75758 1.77759 1.78932 1.79887 1.80814 1.83812 1.85325 1.87635 1.88753 1.90828 1.92030 1.93803 1.96522 2.00478 2.03039 2.04224 2.05909 2.08646 2.09059 2.12588 2.14462 2.16994 2.18885 2.19533 2.22288 2.23364 2.24101 2.25120 2.27495 2.30078 2.31586 2.32588 2.33447 2.35107 2.42217 2.44272 2.55125 2.55751 2.61393 2.65947 2.69688 2.72143 2.72889 2.73990 2.75134 2.76774 2.78089 2.78923 2.80670 2.82780 2.83049 2.83518 2.86259 2.88007 2.91082 2.93711 2.95125 2.97785 2.99354 3.04110 3.07221 3.11142 3.13035 3.14025 3.14624 3.15950 3.17110 3.20424 3.21959 3.25666 3.26664 3.28136 3.28506 3.29726 3.31600 3.32494 3.32761 3.34071 3.34895 3.36083 3.36645 3.38198 3.39296 3.39527 3.39805 3.41309 3.42670 3.44822 3.45737 3.46630 3.47700 3.48651 3.48890 3.49596 3.50771 3.51881 3.54375 3.55128 3.55868 3.57508 3.58321 3.59410 3.59864 3.62926 3.63094 3.65583 3.68353 3.70877 3.71836 3.79369 3.82130 3.83905 3.85856 3.85972 3.92551 3.94239 3.96326 4.02931 4.03071 4.03993 4.04040 4.04738 4.09383 4.11938 4.12858 4.13883 4.16273 4.17750 4.19440 4.21216 4.21421 4.24347 4.24551 4.26477 4.27274 4.29179 4.31710 4.33507 4.34415 4.35418 4.37371 4.40813 4.43740 4.44940 4.50281 4.61192 4.62807 4.63458 4.64389 4.64906 4.65756 4.66413 4.67259 4.67741 4.70262 4.71305 4.72089 4.72885 4.74354 4.75749 4.76582 4.77543 4.81106 4.81530 4.82397 4.83675 4.85466 4.86652 4.87300 4.87926 4.89062 4.89520 4.90999 4.92528 4.95627 4.97453 4.99962 5.02601 5.02939 5.03303 5.04816 5.05692 5.06380 5.09405 5.11541 5.12662 5.14986 5.16156 5.17236 5.18033 5.19160 5.20009 5.23383 5.24630 5.25875 5.27772 5.28429 5.28805 5.29842 5.30826 5.31168 5.32442 5.33095 5.33819 5.34613 5.35698 5.37347 5.37950 5.38490 5.39103 5.39824 5.40657 5.41471 5.42347 5.43391 5.43998 5.45012 5.46429 5.46687 5.47415 5.48530 5.48877 5.52520 5.53224 5.57436 5.57888 5.58768 5.58786 5.59798 5.60006 5.60572 5.61422 5.62983 5.63616 5.65116 5.65829 5.69016 5.70306 5.73032 5.73926 5.74256 5.75270 5.76068 5.77638 5.78980 5.80984 5.83892 5.84562 5.87356 5.89382 5.92063 5.93177 5.94419 5.99005 6.09482 6.38404 6.43098 6.46161 6.49337 6.54778 6.57598 6.64208 6.64292 6.64630 6.65366 6.67188 6.71359 6.73500 6.74438 6.74809 6.78829 6.86243 6.90316 6.91706 6.92570 6.93889 6.94378 6.96772 6.97518 6.98767 6.99527 7.00266 7.00484 7.02183 7.02477 7.03578 7.05774 7.07223 7.09487 7.10556 7.13980 7.15229 7.16931 7.19153 7.22483 7.34957 7.36095 7.39419 7.42888 7.44881 7.64738 8.03430 8.04111 14.35922 14.36998 14.37755 14.38085 14.38378 14.38631 14.39622 14.40062 14.40437 14.40918 14.41255 14.41930 14.42982 14.43609 14.44079 14.44604 14.45963 14.46798 14.47032 14.47273 14.47863 14.48849 14.49840 14.51571 14.52940 14.53800 14.59692 14.66893 14.67259 14.67481 14.67736 14.67982 14.69263 14.70570 14.73983 14.77772 14.96461 15.01584 15.04198 15.05923 15.06175 15.07322 15.07596 15.08389 15.09074 15.99081 19.32618 19.33588 19.35583 19.36288 19.37396 19.37969 19.39432 19.40810 19.44223 19.45921 19.49687 19.55573 19.57570 19.61667 19.62503 50.00085 50.01077 50.02232 50.03405 50.04617 50.07657 50.09094 50.11300 50.11667 66.98755 67.06455 67.07736 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.334130 -0.489308 -0.480168 -0.492728 -1.142838 0.720215 0.612949 0.448236 0.337808 0.292674 -0.776458 0.474546 -0.988139 0.516099 0.301748 0.484674 -0.800657 0.446253 -0.835083 0.388852 -0.713088 0.400836 -0.831607 0.295854 0.508830 -0.778093 0.467490 0.289090 -0.743716 0.445620 0.305977 -0.00000 4.8796 1.4428 5.8177 7.7290 -107.1616 -76.7105 -78.8625 -6.9859 1.9685 16.5426 -19.5834 10.8677 8.7157 -6.9859 1.9685 16.5426 16.6650 -7.1144 60.4492 38.2006 13.4017 50.5127 -13.4716 12.6673 0.0572 -12.3029 -2939.5426 -1286.8713 -722.1411 -120.9710 -7.0489 68.6324 151.7286 79.5998 127.3249 -576.3403 -598.2051 -321.6347 -39.7834 -57.2824 -47.1070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0871955 RMSD=9.885e-09 Dipole=0.7574612,2.3337291,1.7962786 Quadrupole=-8.1337944,-8.8953982,17.0291925,5.8549462,8.6876826,-3.5522577 PG=C01 [X(B1F3H18O9)] 0 0.9670662672 -2.098272857 -0.9590261381 0 0.9879023577 -2.6006263043 -2.2576146465 0 0.9702675437 -3.1378384312 -0.0092240048 0 2.084865588 -1.2627533557 -0.7404780962 0 -0.3057842062 -1.3276659498 -0.7766170539 0 -0.4320342684 -0.9236445628 0.1685897981 0 -0.4432860249 -0.5687984115 -1.4394141681 0 -2.1280856398 2.7346914454 -0.3231215302 0 2.0839624824 0.6420399493 -1.1535007176 0 1.1458613253 -2.4177909159 3.2888735389 0 -0.5967115097 0.7551532535 -2.2611804363 0 0.268525199 1.1713855925 -2.0142020875 0 -0.6015325896 -0.3143227467 1.5264883875 0 -1.5665784906 -0.117783783 1.6278211136 0 -0.5891119511 0.6429416782 -3.2206473759 0 -0.3552694219 -1.0430383199 2.1398192488 0 1.7803249848 1.5588216934 -1.245459542 0 1.4907597984 1.7984983597 -0.3384272008 0 -2.6452384816 2.0106322554 -0.7389936828 0 -1.9988461716 1.5536775875 -1.310081351 0 0.3553590109 -2.5669286244 2.7547062966 0 0.6867967988 -2.8725668904 1.8948040694 0 -3.1987810897 0.3950315498 1.4025686584 0 -3.4943931945 0.9693715831 2.119696579 0 -3.0501740495 0.995709702 0.6314079283 0 -1.082478456 3.9357682942 0.5247267527 0 -0.3826015794 3.3201914607 0.8339932425 0 -0.6521155598 4.4914709067 -0.1366996688 0 0.7779800273 2.0453694046 1.2943802094 0 0.3198814474 1.1940447194 1.4790348237 0 1.366860701 2.2029996952 2.0427599453