Gaussian 16 GINC-CIBELES2-050 LAMSABHI Optimization 8h2O-BF3/ CONF108 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6427,-1.4952,.1843;.1372,-2.6225,.4091;-.2332,-.8999,-1.0269;-1.9876,-1.823,.1051;-.4552,-.5592,1.3285;.4429,.0048,1.383;-1.257,.044,1.59;2.1016,1.8265,-1.1304;-3.6631,.5131,-.6951;-2.3723,.9134,1.9926;-2.8377,1.1259,1.141;1.6283,.7493,1.5023;1.6118,1.4441,.793;-2.9922,.3744,2.4967;2.329,.1286,1.2172;1.642,2.4732,-.5553;.7217,2.4367,-.8663;-3.4562,1.4023,-.39;-2.633,1.6341,-.8651;-.9855,1.8711,-1.5613;-.7108,.9449,-1.5037;-1.0215,2.0581,-2.5059;2.76,.3749,-2.0016;1.9204,-.0234,-2.2514;3.0519,-.1555,-1.2389;3.3424,-1.0963,.3422;2.8215,-1.9069,.3529;4.2129,-1.3496,.6686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084105/Gau-15814.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084105/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF10 #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 8h2O-BF3/ CONF108 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 17 18 19 20 20 23 23 25 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 20 19 20 21 22 24 25 26 27 28 1.389 1.4104 1.3866 1.4901 1.0619 1.0369 1.4048 1.4704 0.9799 1.8165 0.9626 0.9934 0.9637 1.6742 0.9931 0.9786 1.6964 1.8146 0.972 1.9281 0.9783 1.8042 0.9678 0.9636 0.9623 0.9737 1.8626 0.9637 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 17 19 19 21 8 8 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 19 21 22 21 22 22 24 25 25 25 27 28 27 28 28 108.5715 111.2226 108.3567 109.4066 110.9625 108.3269 118.6542 117.506 109.3914 104.3069 107.4821 105.4699 107.2261 104.0851 104.3308 94.2667 103.3863 102.3961 164.7096 102.5169 104.2255 99.9267 135.0726 90.4554 109.2379 96.3444 111.6955 104.7477 97.9967 99.6885 103.8502 88.9276 105.1046 121.2376 110.4915 124.1416 105.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 12 18 23 5 5 16 10 12 12 18 23 6 7 8 11 13 15 19 25 6 7 8 11 13 15 19 25 12 10 23 18 16 26 20 26 12 10 23 18 16 26 20 26 20 16 1 1 3 1 1 1 20 16 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7281 168.4892 173.4581 175.0544 168.047 171.2526 171.9112 178.789 181.65 182.606 182.8681 185.4072 171.8726 183.1895 184.8343 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 6 13 13 13 13 13 17 17 8 13 16 16 16 9 9 9 11 11 11 8 8 8 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 23 23 23 23 17 17 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 24 25 24 25 20 20 19 21 22 17 21 22 17 21 22 15 27 28 15 27 28 75.8843 -148.7903 -43.2245 92.1009 -163.3392 -28.0139 -33.9431 77.9964 105.4721 -142.5885 71.5095 -39.0346 -67.7968 -178.3409 58.4612 -47.8805 -53.7173 -160.0591 -89.3008 14.7934 18.8234 122.9175 94.3128 -15.7118 -135.8022 -14.8233 -124.8479 115.0617 86.7322 -18.0125 -15.4828 -120.2275 33.8378 -63.667 109.7774 10.3121 -95.4951 -127.1169 -32.9156 75.1557 -23.1527 71.0485 179.1199 13.2799 117.9639 -113.6908 -85.8719 18.8121 147.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 939.9930857368 28 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= 360 RedAO= T EigKep= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 53 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00151 0.00235 0.00348 0.00383 0.00484 0.00530 0.00644 0.00790 0.00865 0.01037 0.01046 0.01170 0.01780 0.01920 0.02318 0.02453 0.02592 0.02763 0.02864 0.03152 0.03415 0.03700 0.04014 0.04550 0.04685 0.04800 0.05251 0.05281 0.05528 0.05660 0.05885 0.06227 0.06475 0.06695 0.07046 0.07385 0.07568 0.07881 0.08258 0.08721 0.09074 0.09619 0.09938 0.10404 0.10682 0.11686 0.12180 0.12350 0.12584 0.13174 0.13909 0.16045 0.22395 0.25378 0.26182 0.31747 0.33923 0.38638 0.40525 0.41428 0.46398 0.47409 0.47630 0.48534 0.50198 0.50502 0.51684 0.52258 0.53586 0.54141 0.54528 0.54761 0.54984 0.55018 0.55605 0.59896 0.73445 -1.00483598e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.65920 2.69905 2.62975 2.80260 1.96756 1.94361 2.79980 2.86228 1.85288 3.51267 1.82432 1.87280 1.82563 3.24441 1.86620 1.85135 3.35811 3.46944 1.84652 3.54472 1.85767 3.35773 1.83826 1.82590 1.83121 1.84586 3.53906 1.83335 1.82411 1.88994 1.94342 1.89353 1.91222 1.92853 1.89636 2.03823 2.03346 1.94696 1.92498 1.89303 1.84768 1.86707 1.77083 1.82283 1.60208 1.80475 1.76892 2.90563 1.92223 1.83811 1.77574 2.16265 1.64736 1.93872 1.85278 1.96363 1.83836 1.65025 1.75248 1.80270 1.52048 1.75709 2.24599 1.72977 2.25187 1.85573 3.19065 3.19284 2.89680 3.09697 3.02176 2.82468 3.03553 2.88511 3.17891 3.18493 3.18000 3.23995 3.24726 3.06419 3.24292 3.20259 1.13078 -2.78985 -0.93863 1.42393 -3.03703 -0.67448 -1.22209 0.80320 1.21166 -3.04624 1.12878 -0.77270 -1.29490 3.08680 2.04122 0.09796 -0.01113 -1.95439 -1.39018 0.41445 0.43738 2.24201 1.57223 -0.14896 -2.23456 -0.30521 -2.02640 2.17118 1.33411 -0.47306 -0.42245 -2.22962 0.65639 -0.99514 1.98125 0.01215 -1.87779 2.98383 -1.46922 0.54179 -1.30371 0.52643 2.53744 0.29211 2.04114 -2.16526 -1.36864 0.38040 2.45718 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00003 0.00000 0.00010 -0.00008 -0.00007 0.00041 0.00024 -0.00003 0.00055 0.00001 -0.00003 -0.00001 0.00026 -0.00005 0.00000 0.00056 -0.00012 0.00003 -0.00048 -0.00000 0.00010 0.00001 0.00000 -0.00002 -0.00000 -0.00023 -0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00003 0.00028 -0.00020 -0.00031 -0.00024 0.00002 0.00018 -0.00034 -0.00002 0.00002 0.00010 -0.00051 0.00040 -0.00022 -0.00007 0.00024 0.00012 -0.00024 -0.00048 0.00017 0.00039 -0.00004 -0.00023 0.00032 0.00002 0.00015 0.00027 -0.00028 0.00014 -0.00015 0.00004 -0.00011 -0.00012 -0.00024 -0.00025 0.00026 0.00021 0.00026 -0.00009 0.00013 -0.00005 0.00015 0.00010 -0.00000 0.00002 -0.00043 0.00022 0.00048 0.00052 0.00049 0.00053 0.00045 0.00050 -0.00008 -0.00038 -0.00002 -0.00031 -0.00063 -0.00050 -0.00083 -0.00069 -0.00024 -0.00017 0.00026 0.00032 -0.00011 0.00000 -0.00039 -0.00028 0.00045 0.00032 0.00010 0.00031 0.00018 -0.00004 0.00007 0.00007 0.00062 0.00062 0.00149 0.00158 -0.00179 -0.00186 -0.00161 -0.00010 -0.00015 0.00006 -0.00025 -0.00029 -0.00009 -0.00005 0.00021 0.00042 0.00016 0.00043 0.00064 -0.00002 0.00004 0.00000 -0.00011 -0.00012 -0.00003 0.00011 0.00000 -0.00005 0.00023 -0.00001 -0.00004 0.00001 0.00009 -0.00004 0.00001 0.00017 0.00019 -0.00001 0.00012 -0.00003 0.00010 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00001 0.00009 0.00007 -0.00003 -0.00000 -0.00004 -0.00008 -0.00011 -0.00010 0.00004 -0.00009 0.00015 0.00001 -0.00008 0.00010 0.00002 0.00003 -0.00016 0.00006 0.00011 0.00002 0.00001 0.00003 0.00017 -0.00001 -0.00023 0.00015 -0.00005 -0.00001 -0.00012 -0.00002 -0.00006 -0.00003 -0.00003 0.00004 -0.00010 0.00008 -0.00001 0.00009 0.00027 -0.00026 0.00027 -0.00004 -0.00019 -0.00055 0.00021 -0.00020 0.00014 -0.00009 -0.00013 -0.00001 -0.00005 0.00019 -0.00001 0.00002 -0.00017 -0.00004 -0.00024 0.00003 -0.00016 0.00003 0.00011 -0.00006 0.00002 0.00022 0.00015 0.00043 0.00035 0.00003 -0.00004 -0.00016 -0.00023 -0.00001 -0.00016 0.00007 -0.00008 -0.00029 -0.00019 -0.00015 -0.00020 -0.00010 -0.00006 -0.00007 0.00002 -0.00014 -0.00005 0.00047 0.00046 0.00002 -0.00023 -0.00017 0.00009 0.00012 0.00016 0.00002 0.00005 0.00010 0.00016 0.00014 0.00007 0.00027 0.00025 0.00018 -0.00010 0.00001 0.00000 -0.00001 -0.00020 -0.00010 0.00052 0.00024 -0.00008 0.00078 0.00001 -0.00007 0.00000 0.00035 -0.00009 0.00001 0.00073 0.00007 0.00002 -0.00036 -0.00003 0.00020 0.00001 -0.00000 -0.00002 -0.00000 -0.00026 -0.00001 -0.00001 0.00008 0.00003 -0.00002 0.00002 -0.00006 -0.00006 -0.00007 0.00018 -0.00017 -0.00040 -0.00009 0.00003 0.00010 -0.00024 0.00000 0.00005 -0.00006 -0.00045 0.00051 -0.00019 -0.00005 0.00027 0.00029 -0.00025 -0.00071 0.00032 0.00035 -0.00005 -0.00034 0.00031 -0.00003 0.00012 0.00025 -0.00024 0.00004 -0.00007 0.00002 -0.00002 0.00015 -0.00050 0.00003 0.00022 0.00003 -0.00028 0.00012 -0.00007 0.00009 0.00006 -0.00004 -0.00001 -0.00003 -0.00024 0.00021 0.00050 0.00035 0.00045 0.00030 0.00049 0.00034 -0.00005 -0.00026 -0.00008 -0.00029 -0.00041 -0.00035 -0.00040 -0.00034 -0.00021 -0.00021 0.00010 0.00009 -0.00012 -0.00016 -0.00031 -0.00036 0.00016 0.00013 -0.00005 0.00012 0.00009 -0.00010 0.00000 0.00010 0.00047 0.00057 0.00197 0.00204 -0.00177 -0.00209 -0.00179 -0.00002 -0.00003 0.00022 -0.00023 -0.00024 0.00001 0.00011 0.00035 0.00049 0.00043 0.00067 0.00082 2.65910 2.69906 2.62975 2.80260 1.96736 1.94352 2.80032 2.86253 1.85280 3.51346 1.82432 1.87273 1.82564 3.24475 1.86611 1.85137 3.35885 3.46951 1.84654 3.54436 1.85764 3.35793 1.83827 1.82590 1.83119 1.84585 3.53879 1.83334 1.82410 1.89002 1.94345 1.89351 1.91225 1.92848 1.89630 2.03815 2.03364 1.94679 1.92458 1.89295 1.84771 1.86717 1.77060 1.82283 1.60214 1.80470 1.76848 2.90614 1.92204 1.83805 1.77602 2.16294 1.64711 1.93801 1.85310 1.96398 1.83831 1.64991 1.75279 1.80267 1.52059 1.75734 2.24575 1.72981 2.25180 1.85575 3.19063 3.19299 2.89630 3.09700 3.02198 2.82470 3.03525 2.88523 3.17885 3.18502 3.18006 3.23991 3.24725 3.06416 3.24268 3.20279 1.13128 -2.78950 -0.93818 1.42422 -3.03655 -0.67414 -1.22214 0.80293 1.21159 -3.04653 1.12838 -0.77305 -1.29530 3.08646 2.04102 0.09774 -0.01103 -1.95430 -1.39030 0.41429 0.43707 2.24166 1.57239 -0.14883 -2.23462 -0.30510 -2.02632 2.17108 1.33411 -0.47297 -0.42198 -2.22906 0.65835 -0.99310 1.97947 0.01006 -1.87957 2.98381 -1.46925 0.54201 -1.30393 0.52619 2.53745 0.29221 2.04149 -2.16477 -1.36820 0.38107 2.45800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.001320 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.868108e-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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 17 18 19 20 20 23 23 25 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 20 19 20 21 22 24 25 26 27 28 1.4072 1.4283 1.3916 1.4831 1.0412 1.0285 1.4816 1.5147 0.9805 1.8588 0.9654 0.991 0.9661 1.7169 0.9876 0.9797 1.777 1.8359 0.9771 1.8758 0.983 1.7768 0.9728 0.9662 0.969 0.9768 1.8728 0.9702 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 17 19 19 21 8 8 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 19 21 22 21 22 22 24 25 25 25 27 28 27 28 28 108.2855 111.3498 108.4912 109.5622 110.4968 108.6532 116.7818 116.5087 111.5525 110.2932 108.4628 105.8642 106.9752 101.4614 104.4405 91.7925 103.4047 101.3519 166.4806 110.1358 105.3159 101.7427 123.911 94.387 111.0805 106.1566 112.5079 105.33 94.5525 100.41 103.2874 87.1168 100.6741 128.6857 99.1085 129.0227 106.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 10 12 12 18 23 5 5 16 10 12 12 18 6 7 8 11 13 15 19 25 6 7 8 11 13 15 19 12 10 23 18 16 26 20 26 12 10 23 18 16 26 20 20 16 1 1 3 1 1 1 20 16 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.8108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.9363 165.9742 177.4433 173.1338 161.842 173.9231 165.3048 182.1384 182.4831 182.2006 185.6354 186.0544 175.5649 185.8058 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 6 13 13 13 13 13 17 17 8 13 16 16 16 9 9 9 11 11 11 8 8 8 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 23 23 23 23 17 17 20 20 20 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 24 25 24 25 20 20 19 21 22 17 21 22 17 21 22 15 27 28 15 27 64.789 -159.8467 -53.7794 81.5849 -174.0092 -38.6448 -70.0205 46.0197 69.4231 -174.5367 64.6746 -44.2725 -74.1924 176.8605 116.9536 5.6125 -0.6374 -111.9785 -79.6514 23.7465 25.06 128.4578 90.082 -8.5349 -128.0311 -17.4875 -116.1044 124.3994 76.4388 -27.1046 -24.2047 -127.748 37.6082 -57.0174 113.517 0.696 -107.5892 170.9608 -84.18 31.0423 -74.6969 30.1623 145.3846 16.7364 116.9488 -124.0604 -78.4171 21.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294952038 PCM SMD-Coulomb. 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-1724.3985 -1260.5438 -658.7991 -100.2419 120.2176 -114.2449 -112.1888 7.1518 -51.0353 -562.0202 -428.7390 -276.6661 -47.7636 -1.1129 -20.7842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; 0.000000 1.407189 0.000000 1.428274 2.298117 0.000000 1.391604 2.311404 2.303810 0.000000 1.483073 2.345951 2.392257 2.335865 0.000000 2.162211 2.709457 2.682948 3.284397 1.041188 0.000000 2.149185 3.261733 2.870741 2.527605 1.028516 1.711345 0.000000 4.225747 4.508085 3.340846 5.479692 4.186122 3.486753 4.686364 0.000000 5.211978 6.609950 4.846747 5.058951 4.873162 5.217948 4.061380 6.140006 0.000000 3.484611 4.696803 4.023265 3.414906 2.541903 3.088237 1.514655 5.743566 3.195461 0.000000 3.830131 5.150851 4.020894 3.800930 3.051627 3.471655 2.077876 5.542974 2.240701 0.991041 0.000000 3.442493 3.655711 3.618614 4.696074 2.521621 1.481592 3.077791 2.903580 6.063240 4.243416 4.494293 0.000000 3.700732 4.057615 3.486388 4.973435 2.978971 2.006172 3.428478 2.056271 5.764704 4.486987 4.523092 0.987550 0.000000 3.649691 4.854287 4.304980 3.199403 2.984910 3.739530 2.038213 6.463174 3.386139 0.966084 1.561705 5.027215 5.312220 0.000000 3.474017 3.307205 3.684247 4.807563 2.861801 1.931777 3.641901 2.932742 6.834736 4.965505 5.276893 0.979693 1.554861 5.661040 0.000000 4.527263 5.005853 3.727651 5.728791 4.203871 3.442008 4.527098 0.980502 5.678492 5.397567 5.121395 2.756505 1.777037 6.199878 3.080611 0.000000 4.226908 4.950097 3.306130 5.279933 3.964538 3.389002 4.124147 1.536359 4.772035 4.841137 4.438073 3.099824 2.190027 5.603882 3.565902 0.977135 0.000000 4.813644 6.175459 4.486703 4.884301 4.276018 4.484964 3.477938 5.459445 0.965388 2.704838 1.716866 5.217874 4.917812 3.157833 6.035957 4.924169 4.071142 0.000000 4.356132 5.678686 3.791000 4.600609 3.985155 4.105381 3.376893 4.607301 1.549090 3.039566 2.144985 4.761974 4.337677 3.559145 5.513632 4.131111 3.224075 0.983038 0.000000 3.848602 4.953135 2.818428 4.462603 3.830781 3.738303 3.676996 3.099942 3.206543 4.047708 3.421955 4.154334 3.510419 4.611976 4.698275 2.835062 1.875785 2.753661 1.776836 0.000000 2.952938 4.049291 1.858217 3.589409 3.177987 3.221063 3.174625 3.004265 3.544950 3.808553 3.368011 3.858708 3.358957 4.280380 4.277648 2.993544 2.178072 3.143780 2.250632 0.972766 0.000000 4.475480 5.527332 3.272790 4.991858 4.673952 4.622612 4.549906 3.477281 3.520864 4.873925 4.188891 5.004635 4.299602 5.347142 5.467418 3.325624 2.399156 3.285445 2.324903 0.966225 1.541703 0.000000 3.807585 3.624997 2.951309 5.037076 4.322313 3.861329 5.077064 1.858827 7.046587 6.376488 6.335270 3.631469 3.185269 6.910241 3.211185 2.819706 3.128326 6.500532 5.632465 4.047408 3.539654 4.281093 0.000000 3.005504 3.009644 2.026218 4.153439 3.708099 3.446231 4.419322 2.163379 6.342999 5.695680 5.650978 3.591775 3.216342 6.150141 3.303428 2.992914 3.015302 5.866172 5.013670 3.496411 2.829534 3.749702 0.969034 0.000000 3.683516 3.235667 3.187370 4.995486 4.068163 3.530292 4.936953 2.250666 7.435478 6.337061 6.437234 3.187749 2.968778 6.880396 2.555807 3.116114 3.568143 6.825754 6.032864 4.601958 4.041079 4.987108 0.976785 1.525854 0.000000 3.690730 2.852660 3.912497 4.984271 3.738454 3.168425 4.724122 3.580558 8.053126 6.205361 6.574107 2.781761 3.146314 6.722659 1.835949 4.156350 4.666108 7.368456 6.753656 5.680035 5.058630 6.281381 2.827332 3.054465 1.872788 0.000000 3.006325 1.971365 3.457621 4.200443 3.256604 2.944801 4.282294 3.992612 7.767537 5.793622 6.231583 3.032689 3.495345 6.195143 2.229744 4.570509 4.904283 7.152763 6.579726 5.609469 4.870282 6.217313 3.075124 3.011961 2.241387 0.970167 0.000000 4.517182 3.513974 4.827251 5.742316 4.555130 4.003132 5.546403 4.393419 8.994847 7.022591 7.449291 3.527815 3.955225 7.519249 2.553016 4.972375 5.556985 8.299861 7.704541 6.638456 6.021961 7.229030 3.566061 3.897037 2.591434 0.965278 1.549021 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1481,-1.5146,-.5505;1.4704,-1.9935,-.503;.1246,-.3437,-1.3681;-.7176,-2.4683,-1.0773;-.2852,-1.1922,.8308;.2189,-.4187,1.3121;-1.2994,-1.141,.9936;1.406,2.5023,-.1766;-4.497,.8491,-.5263;-2.7838,-1.1403,1.2952;-3.2227,-.3659,.8596;1.0086,.6267,2.004;.8576,1.4721,1.5164;-3.1776,-1.9266,.8952;1.9234,.3682,1.7673;.7243,2.8685,.4255;-.1144,2.6727,-.036;-3.8514,1.0689,.157;-3.0685,1.4144,-.3269;-1.5173,1.9218,-1.0293;-1.033,1.1037,-1.2354;-1.6252,2.375,-1.8758;2.4933,1.4103,-1.2161;1.7708,.8303,-1.5;2.9384,.89,-.5195;3.3513,-.325,.8446;2.9502,-1.1231,.466;4.2163,-.5896,1.1814; 0.6428125 0.4606690 0.3609214 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 7.01366823e-01 -2.56586845e-01 -8.97405346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002017222 0.006038173 0.005114252 0.006588113 -0.008252959 0.001493634 0.002824462 0.007090135 -0.006384417 -0.009957350 -0.002207182 0.000151717 -0.000644841 0.001778366 0.000758064 -0.003158937 -0.002467575 -0.000818902 0.002847301 -0.003300494 -0.001948054 0.001363190 -0.001033502 -0.001186652 -0.001817765 -0.003200179 -0.001265644 -0.000614074 0.002413553 0.000999964 -0.000393980 0.000158866 0.000255800 0.002154044 0.002144334 0.001358519 0.000176182 -0.000003911 0.000874754 -0.001848563 -0.000783800 0.001860457 0.001616752 -0.001271523 -0.000872431 0.001191145 0.002472513 0.000958812 -0.003303572 0.000414674 -0.001247676 -0.001968726 0.002490666 0.001071513 0.002807087 0.001188625 -0.001791758 -0.000007644 0.001848979 0.002215702 0.001333515 -0.005276024 0.001028865 -0.000368366 0.001249337 -0.002674810 0.002162983 0.002714144 -0.001416288 -0.003675240 -0.001754212 -0.001653813 0.001266322 -0.001984864 0.003134559 -0.000766224 0.002698998 -0.000530028 -0.002416293 -0.003012186 -0.000197792 0.002593256 -0.000152952 0.000711654 0.009957350 0.002782251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557858358670 -936.557858873164 -0.000000514494 -936.557858869750 0.000000003414 -936.557858880929 -0.000000011179 -936.557858881026 -0.000000000098 -936.557858881 5 9.335083342381e+02 -4.107132763918e+03 1.293273548330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT37651S Fri May 5 11:09:51 2023 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.002791 -0.419101 -0.442060 -0.425596 -0.998482 0.623775 0.585602 0.371702 0.306098 -0.772410 0.455381 -0.812841 0.439300 0.329929 0.385409 -0.759107 0.376012 -0.691947 0.402504 -0.680571 0.342931 0.334758 -0.649130 0.297138 0.384507 -0.654050 0.314723 0.352735 -0.00000 -24.66025 -24.65546 -24.65195 -19.16277 -19.14140 -19.14138 -19.13577 -19.12895 -19.12728 -19.12249 -19.11596 -6.87497 -1.21296 -1.16942 -1.16818 -1.06343 -1.03323 -1.03239 -1.02502 -1.01576 -1.01193 -1.00820 -0.99687 -0.59924 -0.58547 -0.55659 -0.55399 -0.54519 -0.53674 -0.53430 -0.53300 -0.52545 -0.52162 -0.51376 -0.50456 -0.44249 -0.43591 -0.43328 -0.42682 -0.42549 -0.41330 -0.40643 -0.40485 -0.40235 -0.39914 -0.38982 -0.38321 -0.38118 -0.36986 -0.34054 -0.33743 -0.33448 -0.33072 -0.32547 -0.32227 -0.31554 -0.00571 0.01578 0.02479 0.03253 0.06398 0.06784 0.08072 0.08236 0.08817 0.09944 0.11930 0.12538 0.12826 0.13201 0.14218 0.14312 0.14995 0.15281 0.15941 0.16620 0.17614 0.17916 0.18324 0.18948 0.19296 0.20150 0.20781 0.21273 0.21927 0.22603 0.22844 0.23065 0.23519 0.23973 0.24601 0.24857 0.25472 0.26367 0.26971 0.27090 0.27532 0.28040 0.28180 0.28827 0.29022 0.29582 0.30085 0.30423 0.31263 0.31670 0.32561 0.32699 0.33126 0.35171 0.36678 0.39013 0.39689 0.40330 0.42277 0.43757 0.44209 0.45118 0.46306 0.46525 0.49610 0.49732 0.50715 0.51239 0.51764 0.52743 0.54314 0.54638 0.55892 0.56246 0.57399 0.58571 0.59309 0.60014 0.60825 0.62210 0.64583 0.65657 0.67280 0.67864 0.69300 0.69575 0.70175 0.76133 0.92640 0.94738 0.95295 0.95922 0.97223 0.97656 0.98705 0.99485 1.00176 1.01333 1.01925 1.03127 1.04301 1.04555 1.04880 1.05981 1.06548 1.07955 1.08579 1.09384 1.10305 1.12785 1.12987 1.13450 1.15431 1.18703 1.23254 1.24390 1.25077 1.26378 1.28092 1.29122 1.29647 1.29871 1.32370 1.32642 1.33080 1.33811 1.34854 1.35568 1.36212 1.37244 1.37466 1.39309 1.39743 1.40814 1.41856 1.42811 1.43954 1.44707 1.46902 1.47735 1.49220 1.50018 1.51761 1.53038 1.54075 1.56153 1.56788 1.59115 1.59427 1.60226 1.62095 1.62218 1.62691 1.65790 1.67252 1.68272 1.71957 1.73237 1.74638 1.75530 1.78335 1.79171 1.81322 1.86292 1.90830 1.96297 2.00279 2.01731 2.02185 2.02886 2.04008 2.08261 2.13703 2.14269 2.17751 2.21236 2.21898 2.25592 2.29411 2.31096 2.32535 2.36635 2.37320 2.38595 2.38752 2.40470 2.46635 2.48808 2.52628 2.58954 2.59875 2.62180 2.65707 2.68842 2.69206 2.71884 2.73019 2.75361 2.76769 2.77506 2.82118 2.84703 2.88502 2.91263 3.07532 3.07892 3.08658 3.10773 3.11085 3.11818 3.13674 3.14081 3.15214 3.15578 3.17071 3.17876 3.19474 3.21643 3.22020 3.25576 3.29585 3.30894 3.31348 3.32736 3.34116 3.36094 3.37290 3.47160 3.60485 3.68426 3.69109 3.70109 3.70122 3.72008 3.76403 3.77549 3.79554 3.80217 3.81858 3.82869 3.83083 3.83353 3.87548 3.88885 3.90467 3.91253 3.91897 3.92285 3.93339 3.93837 3.94306 3.95261 3.97394 4.08085 4.23285 4.24822 4.38463 4.63840 4.65466 4.97580 4.99454 5.01197 5.01697 5.04303 5.05910 5.07904 5.10136 5.35015 5.37889 5.39031 5.41151 5.41896 5.43484 5.48315 5.56484 5.62911 5.63764 5.65339 5.66293 5.67467 5.71931 5.72794 5.81301 6.32197 6.32509 6.35750 6.40241 6.43041 6.44224 6.50021 6.62764 6.65476 14.54383 49.87979 49.89133 49.90255 49.91211 49.91936 49.92791 49.94079 49.98358 66.82782 66.84398 66.85090 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981130 -0.421694 -0.437402 -0.400579 -0.938132 0.591666 0.606473 0.356270 0.317147 -0.775657 0.470675 -0.785569 0.415672 0.324585 0.372504 -0.756981 0.380715 -0.734979 0.414244 -0.680028 0.346652 0.335827 -0.652182 0.299382 0.364868 -0.689268 0.318711 0.375949 -0.00000 -8.62554711e-01 -4.46345395e-01 -1.03478279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1924 -1.1345 -2.6302 3.6071 -49.2391 -93.5719 -83.2188 -7.7371 21.6902 -14.6066 26.1042 -18.2286 -7.8755 -7.7371 21.6902 -14.6066 10.8779 -31.5344 -37.0520 -28.9719 -55.9234 -4.4206 -6.5090 8.3452 -10.6816 19.5378 -1327.1809 -1415.5802 -637.3080 -35.1198 352.5008 -48.3525 -101.7792 61.8528 -33.2778 -522.3554 -434.9788 -300.1532 -51.1255 39.7100 -64.6415 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5578589 9.621E-9 1.579E-5 18.7536882,-17.026218,-1.7274702,-11.6650588,13.1578231,-8.7688713 C01 [X(B1F3H16O8)] -1.1389736 -0.5096175 -0.6760395 0.000035098 -0.000000214 0.000006729 -0.000024484 0.000015494 -0.000005401 -0.000007265 0.000009746 -0.000017734 -0.000024684 0.000002706 -0.000006609 0.000005756 -0.000021557 -0.000002843 -0.000026665 -0.000014702 -0.000002175 0.000003906 0.000018955 -0.000005493 -0.000012295 0.000029744 0.000005482 0.000005318 0.000008233 0.000008024 -0.000007796 0.000000329 -0.000000771 0.000016628 -0.000004918 0.000009795 0.000007496 -0.000001844 -0.000021279 0.000006712 -0.000021056 0.000031190 -0.000011354 0.000003663 -0.000001474 -0.000001393 0.000006203 0.000006288 -0.000006890 -0.000006417 0.000038649 0.000039610 -0.000011643 -0.000048952 0.000017750 0.000017108 -0.000014959 -0.000013498 0.000022366 0.000013534 -0.000014633 -0.000010094 0.000036647 0.000012309 0.000010715 -0.000009312 0.000012865 0.000014585 0.000003786 0.000009757 -0.000017530 -0.000023087 -0.000008642 0.000005850 0.000006821 0.000002552 -0.000012553 0.000007605 -0.000004638 -0.000019501 -0.000006248 -0.000003600 -0.000009646 -0.000006446 -0.000007921 -0.000014022 -0.000001771 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; Gaussian 16 GINC-CIBELES2-050 LAMSABHI Optimization 8h2O-BF3/ CONF108 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; Optimization 8h2O-BF3/ CONF108 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF108/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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 15 16 17 18 19 20 20 23 23 25 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 18 13 15 16 26 17 20 19 20 21 22 24 25 26 27 28 1.4072 1.4283 1.3916 1.4831 1.0412 1.0285 1.4816 1.5147 0.9805 1.8588 0.9654 0.991 0.9661 1.7169 0.9876 0.9797 1.777 1.8359 0.9771 1.8758 0.983 1.7768 0.9728 0.9662 0.969 0.9768 1.8728 0.9702 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 16 9 9 11 17 17 17 19 19 21 8 8 24 15 15 15 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 20 11 19 19 19 21 22 21 22 22 24 25 25 25 27 28 27 28 28 108.2855 111.3498 108.4912 109.5622 110.4968 108.6532 116.7818 116.5087 111.5525 110.2932 108.4628 105.8642 106.9752 101.4614 104.4405 91.7925 103.4047 101.3519 166.4806 110.1358 105.3159 101.7427 123.911 94.387 111.0805 106.1566 112.5079 105.33 94.5525 100.41 103.2874 87.1168 100.6741 128.6857 99.1085 129.0227 106.3255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 12 18 23 5 5 16 10 12 12 18 23 6 7 8 11 13 15 19 25 6 7 8 11 13 15 19 25 12 10 23 18 16 26 20 26 12 10 23 18 16 26 20 26 20 16 1 1 3 1 1 1 20 16 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.8108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.9363 165.9742 177.4433 173.1338 161.842 173.9231 165.3048 182.1384 182.4831 182.2006 185.6354 186.0544 175.5649 185.8058 183.4946 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 6 6 6 13 13 13 13 13 17 17 8 13 16 16 16 9 9 9 11 11 11 8 8 8 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 26 26 26 26 26 26 23 23 23 23 17 17 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 25 27 28 25 27 28 24 25 24 25 20 20 19 21 22 17 21 22 17 21 22 15 27 28 15 27 28 64.789 -159.8467 -53.7794 81.5849 -174.0092 -38.6448 -70.0205 46.0197 69.4231 -174.5367 64.6746 -44.2725 -74.1924 176.8605 116.9536 5.6125 -0.6374 -111.9785 -79.6514 23.7465 25.06 128.4578 90.082 -8.5349 -128.0311 -17.4875 -116.1044 124.3994 76.4388 -27.1046 -24.2047 -127.748 37.6082 -57.0174 113.517 0.696 -107.5892 170.9608 -84.18 31.0423 -74.6969 30.1623 145.3846 16.7364 116.9488 -124.0604 -78.4171 21.7952 140.7861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00032 0.00114 0.00132 0.00183 0.00237 0.00269 0.00353 0.00385 0.00424 0.00488 0.00504 0.00558 0.00662 0.00733 0.00769 0.00838 0.00880 0.00899 0.01018 0.01039 0.01065 0.01099 0.01203 0.01263 0.01297 0.01376 0.01418 0.01561 0.01676 0.01723 0.01948 0.01995 0.02157 0.02218 0.02243 0.02339 0.02472 0.02779 0.03260 0.03821 0.04743 0.05210 0.05462 0.05844 0.06023 0.06342 0.06777 0.07097 0.07330 0.08835 0.09521 0.10209 0.14791 0.15699 0.19239 0.23746 0.27753 0.28339 0.30011 0.34270 0.36904 0.39558 0.41272 0.43635 0.44697 0.45689 0.46741 0.47353 0.47693 0.48805 0.50084 0.50826 0.52326 0.52340 0.52583 0.52709 0.54111 Angle between quadratic step and forces= 81.58 degrees. 1 2 3 0.00199505 0.00001388 0.00000000 0.00000703 0.00000292 0.00000292 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 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 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 2.65920 2.69905 2.62975 2.80260 1.96756 1.94361 2.79980 2.86228 1.85288 3.51267 1.82432 1.87280 1.82563 3.24441 1.86620 1.85135 3.35811 3.46944 1.84652 3.54472 1.85767 3.35773 1.83826 1.82590 1.83121 1.84586 3.53906 1.83335 1.82411 1.88994 1.94342 1.89353 1.91222 1.92853 1.89636 2.03823 2.03346 1.94696 1.92498 1.89303 1.84768 1.86707 1.77083 1.82283 1.60208 1.80475 1.76892 2.90563 1.92223 1.83811 1.77574 2.16265 1.64736 1.93872 1.85278 1.96363 1.83836 1.65025 1.75248 1.80270 1.52048 1.75709 2.24599 1.72977 2.25187 1.85573 3.19065 3.19284 2.89680 3.09697 3.02176 2.82468 3.03553 2.88511 3.17891 3.18493 3.18000 3.23995 3.24726 3.06419 3.24292 3.20259 1.13078 -2.78985 -0.93863 1.42393 -3.03703 -0.67448 -1.22209 0.80320 1.21166 -3.04624 1.12878 -0.77270 -1.29490 3.08680 2.04122 0.09796 -0.01113 -1.95439 -1.39018 0.41445 0.43738 2.24201 1.57223 -0.14896 -2.23456 -0.30521 -2.02640 2.17118 1.33411 -0.47306 -0.42245 -2.22962 0.65639 -0.99514 1.98125 0.01215 -1.87779 2.98383 -1.46922 0.54179 -1.30371 0.52643 2.53744 0.29211 2.04114 -2.16526 -1.36864 0.38040 2.45718 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00004 0.00004 0.00004 -0.00031 0.00007 0.00094 -0.00016 -0.00017 0.00291 0.00000 -0.00005 0.00001 0.00047 -0.00009 -0.00005 0.00038 0.00081 0.00001 -0.00071 -0.00007 0.00034 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00000 0.00003 0.00008 -0.00002 -0.00002 0.00001 -0.00007 -0.00025 0.00010 -0.00011 -0.00052 0.00020 -0.00004 0.00027 0.00004 -0.00005 0.00066 -0.00002 0.00036 0.00125 -0.00132 -0.00003 -0.00043 0.00181 -0.00057 -0.00181 0.00141 -0.00063 -0.00005 -0.00146 -0.00042 -0.00005 0.00055 -0.00005 -0.00069 -0.00020 0.00043 -0.00005 0.00005 0.00018 -0.00160 -0.00014 0.00043 -0.00038 -0.00015 -0.00020 0.00040 -0.00002 -0.00043 -0.00107 0.00016 -0.00010 -0.00014 -0.00007 0.00112 0.00075 0.00110 0.00073 0.00116 0.00079 -0.00296 -0.00313 -0.00331 -0.00348 -0.00152 -0.00148 -0.00127 -0.00124 0.00179 0.00258 0.00213 0.00292 -0.00091 -0.00078 -0.00077 -0.00063 0.00052 0.00067 0.00134 0.00029 0.00044 0.00111 -0.00060 -0.00022 -0.00103 -0.00065 0.01928 0.01850 -0.01806 -0.02007 -0.01940 -0.00094 0.00014 0.00063 -0.00263 -0.00154 -0.00105 0.00036 0.00037 0.00030 0.00191 0.00192 0.00185 -0.00014 0.00004 0.00004 0.00004 -0.00031 0.00007 0.00095 -0.00016 -0.00018 0.00291 0.00000 -0.00005 0.00001 0.00048 -0.00010 -0.00005 0.00038 0.00081 0.00001 -0.00072 -0.00007 0.00034 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00000 0.00003 0.00008 -0.00002 -0.00002 0.00001 -0.00007 -0.00025 0.00010 -0.00011 -0.00051 0.00020 -0.00004 0.00027 0.00004 -0.00005 0.00066 -0.00002 0.00035 0.00124 -0.00132 -0.00003 -0.00043 0.00180 -0.00057 -0.00180 0.00141 -0.00063 -0.00005 -0.00146 -0.00042 -0.00005 0.00055 -0.00005 -0.00069 -0.00020 0.00044 -0.00005 0.00005 0.00018 -0.00160 -0.00014 0.00043 -0.00039 -0.00016 -0.00021 0.00040 -0.00002 -0.00043 -0.00107 0.00016 -0.00010 -0.00014 -0.00007 0.00112 0.00075 0.00110 0.00073 0.00116 0.00079 -0.00296 -0.00313 -0.00331 -0.00348 -0.00152 -0.00148 -0.00127 -0.00123 0.00179 0.00258 0.00213 0.00292 -0.00091 -0.00078 -0.00077 -0.00064 0.00052 0.00067 0.00134 0.00029 0.00044 0.00111 -0.00060 -0.00022 -0.00102 -0.00064 0.01928 0.01850 -0.01807 -0.02007 -0.01940 -0.00094 0.00014 0.00063 -0.00262 -0.00154 -0.00105 0.00036 0.00037 0.00030 0.00191 0.00192 0.00185 2.65906 2.69909 2.62979 2.80264 1.96725 1.94369 2.80075 2.86213 1.85271 3.51558 1.82432 1.87275 1.82564 3.24488 1.86610 1.85130 3.35849 3.47026 1.84653 3.54400 1.85760 3.35807 1.83826 1.82591 1.83122 1.84587 3.53911 1.83334 1.82411 1.88997 1.94350 1.89350 1.91221 1.92854 1.89628 2.03798 2.03356 1.94685 1.92446 1.89324 1.84764 1.86734 1.77087 1.82278 1.60274 1.80473 1.76927 2.90687 1.92091 1.83807 1.77532 2.16446 1.64679 1.93692 1.85419 1.96301 1.83831 1.64879 1.75206 1.80265 1.52102 1.75704 2.24530 1.72957 2.25231 1.85568 3.19070 3.19302 2.89520 3.09683 3.02218 2.82429 3.03537 2.88490 3.17931 3.18491 3.17957 3.23888 3.24742 3.06409 3.24278 3.20252 1.13190 -2.78910 -0.93753 1.42465 -3.03587 -0.67369 -1.22505 0.80006 1.20835 -3.04972 1.12726 -0.77418 -1.29617 3.08556 2.04302 0.10054 -0.00900 -1.95148 -1.39109 0.41367 0.43661 2.24138 1.57274 -0.14830 -2.23323 -0.30493 -2.02597 2.17229 1.33350 -0.47329 -0.42347 -2.23027 0.67567 -0.97664 1.96318 -0.00792 -1.89718 2.98289 -1.46908 0.54242 -1.30633 0.52489 2.53639 0.29246 2.04151 -2.16497 -1.36673 0.38232 2.45903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.007389 0.002005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.794752e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.8118000549 28 28 28 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) -0.0300274584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407189 0.000000 1.428274 2.298117 0.000000 1.391604 2.311404 2.303810 0.000000 1.483073 2.345951 2.392257 2.335865 0.000000 2.162211 2.709457 2.682948 3.284397 1.041188 0.000000 2.149185 3.261733 2.870741 2.527605 1.028516 1.711345 0.000000 4.225747 4.508085 3.340846 5.479692 4.186122 3.486753 4.686364 0.000000 5.211978 6.609950 4.846747 5.058951 4.873162 5.217948 4.061380 6.140006 0.000000 3.484611 4.696803 4.023265 3.414906 2.541903 3.088237 1.514655 5.743566 3.195461 0.000000 3.830131 5.150851 4.020894 3.800930 3.051627 3.471655 2.077876 5.542974 2.240701 0.991041 0.000000 3.442493 3.655711 3.618614 4.696074 2.521621 1.481592 3.077791 2.903580 6.063240 4.243416 4.494293 0.000000 3.700732 4.057615 3.486388 4.973435 2.978971 2.006172 3.428478 2.056271 5.764704 4.486987 4.523092 0.987550 0.000000 3.649691 4.854287 4.304980 3.199403 2.984910 3.739530 2.038213 6.463174 3.386139 0.966084 1.561705 5.027215 5.312220 0.000000 3.474017 3.307205 3.684247 4.807563 2.861801 1.931777 3.641901 2.932742 6.834736 4.965505 5.276893 0.979693 1.554861 5.661040 0.000000 4.527263 5.005853 3.727651 5.728791 4.203871 3.442008 4.527098 0.980502 5.678492 5.397567 5.121395 2.756505 1.777037 6.199878 3.080611 0.000000 4.226908 4.950097 3.306130 5.279933 3.964538 3.389002 4.124147 1.536359 4.772035 4.841137 4.438073 3.099824 2.190027 5.603882 3.565902 0.977135 0.000000 4.813644 6.175459 4.486703 4.884301 4.276018 4.484964 3.477938 5.459445 0.965388 2.704838 1.716866 5.217874 4.917812 3.157833 6.035957 4.924169 4.071142 0.000000 4.356132 5.678686 3.791000 4.600609 3.985155 4.105381 3.376893 4.607301 1.549090 3.039566 2.144985 4.761974 4.337677 3.559145 5.513632 4.131111 3.224075 0.983038 0.000000 3.848602 4.953135 2.818428 4.462603 3.830781 3.738303 3.676996 3.099942 3.206543 4.047708 3.421955 4.154334 3.510419 4.611976 4.698275 2.835062 1.875785 2.753661 1.776836 0.000000 2.952938 4.049291 1.858217 3.589409 3.177987 3.221063 3.174625 3.004265 3.544950 3.808553 3.368011 3.858708 3.358957 4.280380 4.277648 2.993544 2.178072 3.143780 2.250632 0.972766 0.000000 4.475480 5.527332 3.272790 4.991858 4.673952 4.622612 4.549906 3.477281 3.520864 4.873925 4.188891 5.004635 4.299602 5.347142 5.467418 3.325624 2.399156 3.285445 2.324903 0.966225 1.541703 0.000000 3.807585 3.624997 2.951309 5.037076 4.322313 3.861329 5.077064 1.858827 7.046587 6.376488 6.335270 3.631469 3.185269 6.910241 3.211185 2.819706 3.128326 6.500532 5.632465 4.047408 3.539654 4.281093 0.000000 3.005504 3.009644 2.026218 4.153439 3.708099 3.446231 4.419322 2.163379 6.342999 5.695680 5.650978 3.591775 3.216342 6.150141 3.303428 2.992914 3.015302 5.866172 5.013670 3.496411 2.829534 3.749702 0.969034 0.000000 3.683516 3.235667 3.187370 4.995486 4.068163 3.530292 4.936953 2.250666 7.435478 6.337061 6.437234 3.187749 2.968778 6.880396 2.555807 3.116114 3.568143 6.825754 6.032864 4.601958 4.041079 4.987108 0.976785 1.525854 0.000000 3.690730 2.852660 3.912497 4.984271 3.738454 3.168425 4.724122 3.580558 8.053126 6.205361 6.574107 2.781761 3.146314 6.722659 1.835949 4.156350 4.666108 7.368456 6.753656 5.680035 5.058630 6.281381 2.827332 3.054465 1.872788 0.000000 3.006325 1.971365 3.457621 4.200443 3.256604 2.944801 4.282294 3.992612 7.767537 5.793622 6.231583 3.032689 3.495345 6.195143 2.229744 4.570509 4.904283 7.152763 6.579726 5.609469 4.870282 6.217313 3.075124 3.011961 2.241387 0.970167 0.000000 4.517182 3.513974 4.827251 5.742316 4.555130 4.003132 5.546403 4.393419 8.994847 7.022591 7.449291 3.527815 3.955225 7.519249 2.553016 4.972375 5.556985 8.299861 7.704541 6.638456 6.021961 7.229030 3.566061 3.897037 2.591434 0.965278 1.549021 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1481,-1.5146,-.5505;1.4704,-1.9935,-.503;.1246,-.3437,-1.3681;-.7176,-2.4683,-1.0773;-.2852,-1.1922,.8308;.2189,-.4187,1.3121;-1.2994,-1.141,.9936;1.406,2.5023,-.1766;-4.497,.8491,-.5263;-2.7838,-1.1403,1.2952;-3.2227,-.3659,.8596;1.0086,.6267,2.004;.8576,1.4721,1.5164;-3.1776,-1.9266,.8952;1.9234,.3682,1.7673;.7243,2.8685,.4255;-.1144,2.6727,-.036;-3.8514,1.0689,.157;-3.0685,1.4144,-.3269;-1.5173,1.9218,-1.0293;-1.033,1.1037,-1.2354;-1.6252,2.375,-1.8758;2.4933,1.4103,-1.2161;1.7708,.8303,-1.5;2.9384,.89,-.5195;3.3513,-.325,.8446;2.9502,-1.1231,.466;4.2163,-.5896,1.1814; 0.6428125 0.4606690 0.3609214 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557858881042 -936.557858881 1 9.335083161750e+02 -4.107132777319e+03 1.293273579794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.04D+01 9.54D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D-02 1.69D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.22D-05 9.90D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-07 4.58D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.99D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.90D-13 3.81D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.356 -0.151 104.699 1.535 -0.822 98.469 103.908 -0.010 98.479 2.660 -0.414 92.512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7581.100S Fri May 5 11:25:40 2023 -24.66025 -24.65546 -24.65195 -19.16277 -19.14140 -19.14138 -19.13577 -19.12895 -19.12727 -19.12249 -19.11596 -6.87497 -1.21296 -1.16942 -1.16818 -1.06343 -1.03323 -1.03239 -1.02502 -1.01576 -1.01193 -1.00820 -0.99687 -0.59924 -0.58547 -0.55659 -0.55399 -0.54519 -0.53674 -0.53430 -0.53300 -0.52545 -0.52162 -0.51376 -0.50456 -0.44249 -0.43591 -0.43328 -0.42682 -0.42549 -0.41330 -0.40643 -0.40485 -0.40235 -0.39914 -0.38982 -0.38321 -0.38118 -0.36986 -0.34054 -0.33743 -0.33448 -0.33072 -0.32547 -0.32227 -0.31554 -0.00571 0.01578 0.02479 0.03253 0.06398 0.06784 0.08072 0.08236 0.08817 0.09944 0.11930 0.12538 0.12826 0.13201 0.14218 0.14312 0.14995 0.15281 0.15941 0.16620 0.17614 0.17916 0.18324 0.18948 0.19296 0.20150 0.20781 0.21273 0.21927 0.22603 0.22844 0.23065 0.23519 0.23973 0.24601 0.24857 0.25472 0.26367 0.26971 0.27090 0.27532 0.28040 0.28180 0.28827 0.29022 0.29582 0.30085 0.30423 0.31263 0.31670 0.32561 0.32699 0.33126 0.35171 0.36678 0.39013 0.39689 0.40330 0.42277 0.43757 0.44209 0.45118 0.46306 0.46525 0.49610 0.49732 0.50715 0.51239 0.51764 0.52743 0.54314 0.54638 0.55892 0.56246 0.57399 0.58571 0.59309 0.60014 0.60825 0.62210 0.64583 0.65657 0.67280 0.67864 0.69300 0.69575 0.70175 0.76133 0.92640 0.94738 0.95295 0.95922 0.97223 0.97656 0.98705 0.99485 1.00176 1.01333 1.01925 1.03127 1.04301 1.04555 1.04880 1.05981 1.06548 1.07955 1.08579 1.09384 1.10305 1.12785 1.12987 1.13450 1.15431 1.18703 1.23254 1.24390 1.25077 1.26378 1.28092 1.29122 1.29647 1.29871 1.32370 1.32642 1.33080 1.33811 1.34854 1.35568 1.36212 1.37244 1.37466 1.39309 1.39743 1.40814 1.41856 1.42811 1.43954 1.44707 1.46902 1.47735 1.49220 1.50018 1.51761 1.53038 1.54075 1.56153 1.56788 1.59115 1.59427 1.60226 1.62095 1.62218 1.62691 1.65790 1.67252 1.68272 1.71957 1.73237 1.74638 1.75530 1.78335 1.79171 1.81322 1.86292 1.90830 1.96297 2.00279 2.01731 2.02185 2.02886 2.04008 2.08261 2.13703 2.14269 2.17751 2.21236 2.21898 2.25592 2.29411 2.31096 2.32535 2.36635 2.37320 2.38595 2.38752 2.40470 2.46635 2.48808 2.52628 2.58954 2.59875 2.62180 2.65707 2.68842 2.69206 2.71884 2.73019 2.75361 2.76769 2.77506 2.82118 2.84703 2.88502 2.91263 3.07532 3.07892 3.08658 3.10773 3.11085 3.11818 3.13674 3.14081 3.15214 3.15578 3.17071 3.17876 3.19474 3.21643 3.22020 3.25576 3.29585 3.30894 3.31348 3.32736 3.34116 3.36094 3.37290 3.47160 3.60485 3.68426 3.69109 3.70109 3.70122 3.72008 3.76403 3.77549 3.79554 3.80216 3.81858 3.82869 3.83083 3.83353 3.87548 3.88885 3.90467 3.91253 3.91897 3.92285 3.93339 3.93838 3.94306 3.95261 3.97394 4.08085 4.23285 4.24822 4.38463 4.63840 4.65466 4.97580 4.99454 5.01197 5.01697 5.04303 5.05910 5.07904 5.10136 5.35015 5.37889 5.39031 5.41151 5.41896 5.43484 5.48315 5.56484 5.62911 5.63764 5.65339 5.66293 5.67467 5.71931 5.72794 5.81301 6.32197 6.32509 6.35750 6.40240 6.43041 6.44224 6.50021 6.62764 6.65476 14.54383 49.87979 49.89133 49.90255 49.91211 49.91936 49.92791 49.94079 49.98358 66.82782 66.84398 66.85090 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981131 -0.421694 -0.437402 -0.400579 -0.938131 0.591666 0.606472 0.356269 0.317147 -0.775658 0.470675 -0.785570 0.415672 0.324585 0.372504 -0.756979 0.380715 -0.734978 0.414243 -0.680027 0.346651 0.335827 -0.652182 0.299382 0.364868 -0.689267 0.318711 0.375949 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.981131 -0.421694 -0.437402 -0.400579 0.260008 0.019603 0.002606 -0.019995 -0.003588 0.002451 0.012068 0.005392 0.00000 -8.62555467e-01 -4.46343620e-01 -1.03478059e+00 1.10355850e+02 -1.51002704e-01 1.04698782e+02 1.53518305e+00 -8.22062167e-01 9.84689266e+01 -25.1147 -3.1350 -0.0007 0.0005 0.0010 16.6883 25.2045 37.2473 49.3396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7576 35.8192 48.9957 52.2062 62.0282 66.6516 79.6078 93.1843 97.0743 103.2254 116.6700 150.4886 156.1021 176.6173 193.4744 197.8181 208.9475 216.7369 222.5123 242.6228 268.8301 275.9783 283.0802 286.6635 297.7391 319.0171 346.2251 350.9780 362.6096 383.0675 405.8978 443.2527 484.2844 492.6279 499.8095 503.6626 509.4943 534.0779 548.0975 598.2313 601.9290 655.2983 708.1098 740.6515 749.9327 771.9893 834.9454 844.4525 931.9798 977.9764 1030.9847 1095.2200 1173.2896 1302.8738 1572.3516 1603.9146 1622.0741 1632.8877 1648.0693 1652.4305 1663.6412 1716.3227 2308.6031 2587.8072 3265.3731 3343.7516 3438.2340 3491.8766 3520.7438 3564.3712 3577.9525 3679.7514 3717.4620 3759.0807 3815.2681 3823.1823 3825.9173 3844.4810 5.4063 6.8844 6.4251 9.8328 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF108 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 943.8118000549 28 28 28 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) -0.0300274584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407189 0.000000 1.428274 2.298117 0.000000 1.391604 2.311404 2.303810 0.000000 1.483073 2.345951 2.392257 2.335865 0.000000 2.162211 2.709457 2.682948 3.284397 1.041188 0.000000 2.149185 3.261733 2.870741 2.527605 1.028516 1.711345 0.000000 4.225747 4.508085 3.340846 5.479692 4.186122 3.486753 4.686364 0.000000 5.211978 6.609950 4.846747 5.058951 4.873162 5.217948 4.061380 6.140006 0.000000 3.484611 4.696803 4.023265 3.414906 2.541903 3.088237 1.514655 5.743566 3.195461 0.000000 3.830131 5.150851 4.020894 3.800930 3.051627 3.471655 2.077876 5.542974 2.240701 0.991041 0.000000 3.442493 3.655711 3.618614 4.696074 2.521621 1.481592 3.077791 2.903580 6.063240 4.243416 4.494293 0.000000 3.700732 4.057615 3.486388 4.973435 2.978971 2.006172 3.428478 2.056271 5.764704 4.486987 4.523092 0.987550 0.000000 3.649691 4.854287 4.304980 3.199403 2.984910 3.739530 2.038213 6.463174 3.386139 0.966084 1.561705 5.027215 5.312220 0.000000 3.474017 3.307205 3.684247 4.807563 2.861801 1.931777 3.641901 2.932742 6.834736 4.965505 5.276893 0.979693 1.554861 5.661040 0.000000 4.527263 5.005853 3.727651 5.728791 4.203871 3.442008 4.527098 0.980502 5.678492 5.397567 5.121395 2.756505 1.777037 6.199878 3.080611 0.000000 4.226908 4.950097 3.306130 5.279933 3.964538 3.389002 4.124147 1.536359 4.772035 4.841137 4.438073 3.099824 2.190027 5.603882 3.565902 0.977135 0.000000 4.813644 6.175459 4.486703 4.884301 4.276018 4.484964 3.477938 5.459445 0.965388 2.704838 1.716866 5.217874 4.917812 3.157833 6.035957 4.924169 4.071142 0.000000 4.356132 5.678686 3.791000 4.600609 3.985155 4.105381 3.376893 4.607301 1.549090 3.039566 2.144985 4.761974 4.337677 3.559145 5.513632 4.131111 3.224075 0.983038 0.000000 3.848602 4.953135 2.818428 4.462603 3.830781 3.738303 3.676996 3.099942 3.206543 4.047708 3.421955 4.154334 3.510419 4.611976 4.698275 2.835062 1.875785 2.753661 1.776836 0.000000 2.952938 4.049291 1.858217 3.589409 3.177987 3.221063 3.174625 3.004265 3.544950 3.808553 3.368011 3.858708 3.358957 4.280380 4.277648 2.993544 2.178072 3.143780 2.250632 0.972766 0.000000 4.475480 5.527332 3.272790 4.991858 4.673952 4.622612 4.549906 3.477281 3.520864 4.873925 4.188891 5.004635 4.299602 5.347142 5.467418 3.325624 2.399156 3.285445 2.324903 0.966225 1.541703 0.000000 3.807585 3.624997 2.951309 5.037076 4.322313 3.861329 5.077064 1.858827 7.046587 6.376488 6.335270 3.631469 3.185269 6.910241 3.211185 2.819706 3.128326 6.500532 5.632465 4.047408 3.539654 4.281093 0.000000 3.005504 3.009644 2.026218 4.153439 3.708099 3.446231 4.419322 2.163379 6.342999 5.695680 5.650978 3.591775 3.216342 6.150141 3.303428 2.992914 3.015302 5.866172 5.013670 3.496411 2.829534 3.749702 0.969034 0.000000 3.683516 3.235667 3.187370 4.995486 4.068163 3.530292 4.936953 2.250666 7.435478 6.337061 6.437234 3.187749 2.968778 6.880396 2.555807 3.116114 3.568143 6.825754 6.032864 4.601958 4.041079 4.987108 0.976785 1.525854 0.000000 3.690730 2.852660 3.912497 4.984271 3.738454 3.168425 4.724122 3.580558 8.053126 6.205361 6.574107 2.781761 3.146314 6.722659 1.835949 4.156350 4.666108 7.368456 6.753656 5.680035 5.058630 6.281381 2.827332 3.054465 1.872788 0.000000 3.006325 1.971365 3.457621 4.200443 3.256604 2.944801 4.282294 3.992612 7.767537 5.793622 6.231583 3.032689 3.495345 6.195143 2.229744 4.570509 4.904283 7.152763 6.579726 5.609469 4.870282 6.217313 3.075124 3.011961 2.241387 0.970167 0.000000 4.517182 3.513974 4.827251 5.742316 4.555130 4.003132 5.546403 4.393419 8.994847 7.022591 7.449291 3.527815 3.955225 7.519249 2.553016 4.972375 5.556985 8.299861 7.704541 6.638456 6.021961 7.229030 3.566061 3.897037 2.591434 0.965278 1.549021 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1481,-1.5146,-.5505;1.4704,-1.9935,-.503;.1246,-.3437,-1.3681;-.7176,-2.4683,-1.0773;-.2852,-1.1922,.8308;.2189,-.4187,1.3121;-1.2994,-1.141,.9936;1.406,2.5023,-.1766;-4.497,.8491,-.5263;-2.7838,-1.1403,1.2952;-3.2227,-.3659,.8596;1.0086,.6267,2.004;.8576,1.4721,1.5164;-3.1776,-1.9266,.8952;1.9234,.3682,1.7673;.7243,2.8685,.4255;-.1144,2.6727,-.036;-3.8514,1.0689,.157;-3.0685,1.4144,-.3269;-1.5173,1.9218,-1.0293;-1.033,1.1037,-1.2354;-1.6252,2.375,-1.8758;2.4933,1.4103,-1.2161;1.7708,.8303,-1.5;2.9384,.89,-.5195;3.3513,-.325,.8446;2.9502,-1.1231,.466;4.2163,-.5896,1.1814; 0.6428125 0.4606690 0.3609214 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557858881025 -936.557858881042 -0.000000000017 -936.557858881 2 9.335083279172e+02 -4.107132799566e+03 1.293273590299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT153.900S Fri May 5 11:25:59 2023 -24.66025 -24.65546 -24.65195 -19.16277 -19.14140 -19.14138 -19.13577 -19.12895 -19.12728 -19.12249 -19.11596 -6.87497 -1.21296 -1.16942 -1.16818 -1.06343 -1.03323 -1.03239 -1.02502 -1.01576 -1.01193 -1.00820 -0.99687 -0.59924 -0.58547 -0.55659 -0.55399 -0.54519 -0.53674 -0.53430 -0.53300 -0.52545 -0.52162 -0.51376 -0.50456 -0.44249 -0.43591 -0.43328 -0.42682 -0.42549 -0.41330 -0.40643 -0.40485 -0.40235 -0.39914 -0.38982 -0.38321 -0.38118 -0.36986 -0.34054 -0.33743 -0.33448 -0.33072 -0.32547 -0.32227 -0.31554 -0.00571 0.01578 0.02479 0.03253 0.06398 0.06784 0.08072 0.08236 0.08817 0.09944 0.11930 0.12538 0.12826 0.13201 0.14218 0.14312 0.14995 0.15281 0.15941 0.16620 0.17614 0.17916 0.18324 0.18948 0.19296 0.20150 0.20781 0.21273 0.21927 0.22603 0.22844 0.23065 0.23519 0.23973 0.24601 0.24857 0.25472 0.26367 0.26971 0.27090 0.27532 0.28040 0.28180 0.28827 0.29022 0.29582 0.30085 0.30423 0.31263 0.31670 0.32561 0.32699 0.33126 0.35171 0.36678 0.39013 0.39689 0.40330 0.42277 0.43757 0.44209 0.45118 0.46306 0.46525 0.49610 0.49732 0.50715 0.51239 0.51764 0.52743 0.54314 0.54638 0.55892 0.56246 0.57399 0.58571 0.59309 0.60014 0.60825 0.62210 0.64583 0.65657 0.67280 0.67864 0.69300 0.69575 0.70175 0.76133 0.92640 0.94738 0.95295 0.95922 0.97223 0.97656 0.98705 0.99485 1.00176 1.01333 1.01925 1.03127 1.04301 1.04555 1.04880 1.05981 1.06548 1.07955 1.08579 1.09384 1.10305 1.12785 1.12987 1.13450 1.15431 1.18703 1.23254 1.24390 1.25077 1.26378 1.28092 1.29122 1.29647 1.29871 1.32370 1.32642 1.33080 1.33811 1.34854 1.35568 1.36212 1.37244 1.37466 1.39309 1.39743 1.40814 1.41856 1.42811 1.43954 1.44707 1.46902 1.47735 1.49220 1.50018 1.51761 1.53038 1.54075 1.56153 1.56788 1.59115 1.59427 1.60226 1.62095 1.62218 1.62691 1.65790 1.67252 1.68272 1.71957 1.73237 1.74638 1.75530 1.78335 1.79171 1.81322 1.86292 1.90830 1.96297 2.00279 2.01731 2.02185 2.02886 2.04008 2.08261 2.13703 2.14269 2.17751 2.21236 2.21898 2.25592 2.29411 2.31096 2.32535 2.36635 2.37320 2.38595 2.38752 2.40470 2.46635 2.48808 2.52628 2.58954 2.59875 2.62180 2.65707 2.68842 2.69206 2.71884 2.73019 2.75361 2.76769 2.77506 2.82118 2.84703 2.88502 2.91263 3.07532 3.07892 3.08658 3.10773 3.11085 3.11818 3.13674 3.14081 3.15214 3.15578 3.17071 3.17876 3.19474 3.21643 3.22020 3.25576 3.29585 3.30894 3.31348 3.32736 3.34116 3.36094 3.37290 3.47160 3.60485 3.68426 3.69109 3.70109 3.70122 3.72008 3.76403 3.77549 3.79554 3.80216 3.81858 3.82869 3.83083 3.83353 3.87548 3.88885 3.90467 3.91253 3.91897 3.92285 3.93339 3.93837 3.94306 3.95261 3.97394 4.08085 4.23285 4.24822 4.38463 4.63840 4.65466 4.97580 4.99454 5.01197 5.01697 5.04303 5.05910 5.07904 5.10136 5.35015 5.37889 5.39031 5.41151 5.41896 5.43484 5.48315 5.56484 5.62911 5.63764 5.65339 5.66293 5.67467 5.71931 5.72794 5.81301 6.32197 6.32509 6.35750 6.40241 6.43041 6.44224 6.50021 6.62764 6.65476 14.54383 49.87979 49.89133 49.90255 49.91211 49.91936 49.92791 49.94079 49.98358 66.82782 66.84398 66.85090 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981130 -0.421694 -0.437402 -0.400579 -0.938131 0.591666 0.606473 0.356270 0.317147 -0.775657 0.470675 -0.785570 0.415672 0.324585 0.372504 -0.756980 0.380715 -0.734979 0.414244 -0.680028 0.346652 0.335827 -0.652182 0.299382 0.364868 -0.689268 0.318711 0.375949 -0.00000 -2.1924 -1.1345 -2.6302 3.6071 -49.2391 -93.5719 -83.2189 -7.7371 21.6902 -14.6066 26.1042 -18.2286 -7.8756 -7.7371 21.6902 -14.6066 10.8779 -31.5345 -37.0520 -28.9719 -55.9234 -4.4206 -6.5090 8.3452 -10.6816 19.5378 -1327.1810 -1415.5804 -637.3080 -35.1198 352.5007 -48.3525 -101.7792 61.8528 -33.2778 -522.3555 -434.9789 -300.1532 -51.1254 39.7100 -64.6415 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-050 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578589 RMSD=6.667e-09 Dipole=-1.1389738,-0.5096167,-0.676039 Quadrupole=18.7536891,-17.0262132,-1.727476,-11.6650583,13.1578201,-8.7688716 PG=C01 [X(B1F3H16O8)] 0 -0.2588132376 -1.5731041469 0.1097943639 0 0.8840551803 -2.3838680056 0.2389977547 0 -0.1573799429 -0.8477460991 -1.1163924599 0 -1.4229675024 -2.3355250043 0.1052225958 0 -0.3068814518 -0.6408240519 1.2622047984 0 0.4608536802 0.0590401671 1.33181848 0 -1.2213270353 -0.22098045 1.4751968533 0 2.0059793728 1.6886151719 -1.3354868325 0 -4.0653858989 1.9418584716 -0.4556736662 0 -2.5650198164 0.3522896623 1.8752367212 0 -2.8773586464 1.0025410827 1.1956935942 0 1.6094792715 0.9868605103 1.453975839 0 1.5767992996 1.5905374052 0.673103122 0 -3.2149082533 -0.3625269118 1.8750840274 0 2.3632219967 0.3889354469 1.2691602331 0 1.5744494314 2.4450638301 -0.8849848094 0 0.6373646597 2.3612754517 -1.1488855879 0 -3.2599257721 2.1892877968 0.0154801454 0 -2.5317244322 2.067921831 -0.6336395934 0 -1.0803980442 1.7683554987 -1.6139746305 0 -0.8670442765 0.8260492128 -1.5007829812 0 -1.2429603998 1.8816568648 -2.5596634005 0 2.5520595085 0.0085663194 -1.9138204215 0 1.6659244488 -0.3807617889 -1.866757595 0 2.9866394989 -0.3239808618 -1.1047085009 0 3.3546121452 -1.0043530119 0.6008782843 0 2.6993047448 -1.719322502 0.6256889486 0 4.1767868429 -1.3779056497 0.9418308794 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF108 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 943.8118000549 28 28 28 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) -0.0300274584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407189 0.000000 1.428274 2.298117 0.000000 1.391604 2.311404 2.303810 0.000000 1.483073 2.345951 2.392257 2.335865 0.000000 2.162211 2.709457 2.682948 3.284397 1.041188 0.000000 2.149185 3.261733 2.870741 2.527605 1.028516 1.711345 0.000000 4.225747 4.508085 3.340846 5.479692 4.186122 3.486753 4.686364 0.000000 5.211978 6.609950 4.846747 5.058951 4.873162 5.217948 4.061380 6.140006 0.000000 3.484611 4.696803 4.023265 3.414906 2.541903 3.088237 1.514655 5.743566 3.195461 0.000000 3.830131 5.150851 4.020894 3.800930 3.051627 3.471655 2.077876 5.542974 2.240701 0.991041 0.000000 3.442493 3.655711 3.618614 4.696074 2.521621 1.481592 3.077791 2.903580 6.063240 4.243416 4.494293 0.000000 3.700732 4.057615 3.486388 4.973435 2.978971 2.006172 3.428478 2.056271 5.764704 4.486987 4.523092 0.987550 0.000000 3.649691 4.854287 4.304980 3.199403 2.984910 3.739530 2.038213 6.463174 3.386139 0.966084 1.561705 5.027215 5.312220 0.000000 3.474017 3.307205 3.684247 4.807563 2.861801 1.931777 3.641901 2.932742 6.834736 4.965505 5.276893 0.979693 1.554861 5.661040 0.000000 4.527263 5.005853 3.727651 5.728791 4.203871 3.442008 4.527098 0.980502 5.678492 5.397567 5.121395 2.756505 1.777037 6.199878 3.080611 0.000000 4.226908 4.950097 3.306130 5.279933 3.964538 3.389002 4.124147 1.536359 4.772035 4.841137 4.438073 3.099824 2.190027 5.603882 3.565902 0.977135 0.000000 4.813644 6.175459 4.486703 4.884301 4.276018 4.484964 3.477938 5.459445 0.965388 2.704838 1.716866 5.217874 4.917812 3.157833 6.035957 4.924169 4.071142 0.000000 4.356132 5.678686 3.791000 4.600609 3.985155 4.105381 3.376893 4.607301 1.549090 3.039566 2.144985 4.761974 4.337677 3.559145 5.513632 4.131111 3.224075 0.983038 0.000000 3.848602 4.953135 2.818428 4.462603 3.830781 3.738303 3.676996 3.099942 3.206543 4.047708 3.421955 4.154334 3.510419 4.611976 4.698275 2.835062 1.875785 2.753661 1.776836 0.000000 2.952938 4.049291 1.858217 3.589409 3.177987 3.221063 3.174625 3.004265 3.544950 3.808553 3.368011 3.858708 3.358957 4.280380 4.277648 2.993544 2.178072 3.143780 2.250632 0.972766 0.000000 4.475480 5.527332 3.272790 4.991858 4.673952 4.622612 4.549906 3.477281 3.520864 4.873925 4.188891 5.004635 4.299602 5.347142 5.467418 3.325624 2.399156 3.285445 2.324903 0.966225 1.541703 0.000000 3.807585 3.624997 2.951309 5.037076 4.322313 3.861329 5.077064 1.858827 7.046587 6.376488 6.335270 3.631469 3.185269 6.910241 3.211185 2.819706 3.128326 6.500532 5.632465 4.047408 3.539654 4.281093 0.000000 3.005504 3.009644 2.026218 4.153439 3.708099 3.446231 4.419322 2.163379 6.342999 5.695680 5.650978 3.591775 3.216342 6.150141 3.303428 2.992914 3.015302 5.866172 5.013670 3.496411 2.829534 3.749702 0.969034 0.000000 3.683516 3.235667 3.187370 4.995486 4.068163 3.530292 4.936953 2.250666 7.435478 6.337061 6.437234 3.187749 2.968778 6.880396 2.555807 3.116114 3.568143 6.825754 6.032864 4.601958 4.041079 4.987108 0.976785 1.525854 0.000000 3.690730 2.852660 3.912497 4.984271 3.738454 3.168425 4.724122 3.580558 8.053126 6.205361 6.574107 2.781761 3.146314 6.722659 1.835949 4.156350 4.666108 7.368456 6.753656 5.680035 5.058630 6.281381 2.827332 3.054465 1.872788 0.000000 3.006325 1.971365 3.457621 4.200443 3.256604 2.944801 4.282294 3.992612 7.767537 5.793622 6.231583 3.032689 3.495345 6.195143 2.229744 4.570509 4.904283 7.152763 6.579726 5.609469 4.870282 6.217313 3.075124 3.011961 2.241387 0.970167 0.000000 4.517182 3.513974 4.827251 5.742316 4.555130 4.003132 5.546403 4.393419 8.994847 7.022591 7.449291 3.527815 3.955225 7.519249 2.553016 4.972375 5.556985 8.299861 7.704541 6.638456 6.021961 7.229030 3.566061 3.897037 2.591434 0.965278 1.549021 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1481,-1.5146,-.5505;1.4704,-1.9935,-.503;.1246,-.3437,-1.3681;-.7176,-2.4683,-1.0773;-.2852,-1.1922,.8308;.2189,-.4187,1.3121;-1.2994,-1.141,.9936;1.406,2.5023,-.1766;-4.497,.8491,-.5263;-2.7838,-1.1403,1.2952;-3.2227,-.3659,.8596;1.0086,.6267,2.004;.8576,1.4721,1.5164;-3.1776,-1.9266,.8952;1.9234,.3682,1.7673;.7243,2.8685,.4255;-.1144,2.6727,-.036;-3.8514,1.0689,.157;-3.0685,1.4144,-.3269;-1.5173,1.9218,-1.0293;-1.033,1.1037,-1.2354;-1.6252,2.375,-1.8758;2.4933,1.4103,-1.2161;1.7708,.8303,-1.5;2.9384,.89,-.5195;3.3513,-.325,.8446;2.9502,-1.1231,.466;4.2163,-.5896,1.1814; 0.6428125 0.4606690 0.3609214 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557858881025 -936.557858881022 0.000000000003 -936.557858881 2 9.335083279172e+02 -4.107132799566e+03 1.293273590299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.6634 161.79 0.0386 0.000 56 57 0.67307 56 59 0.13375 -936.276233987 2 Singlet-A 7.8095 158.76 0.0270 0.000 55 57 0.66103 55 58 0.14118 55 59 0.11408 56 57 -0.10560 3 Singlet-A 7.8779 157.38 0.0463 0.000 54 57 0.64722 54 58 -0.24384 4 Singlet-A 8.0217 154.56 0.0220 0.000 52 57 -0.38137 52 58 0.11218 52 59 -0.11985 53 57 0.55092 5 Singlet-A 8.0849 153.35 0.0758 0.000 51 58 0.13274 52 57 0.53662 53 57 0.39081 6 Singlet-A 8.1698 151.76 0.1373 0.000 50 58 0.15451 51 57 0.61967 51 58 0.19612 53 58 0.13823 7 Singlet-A 8.2766 149.80 0.0401 0.000 50 57 0.64132 51 58 0.17005 53 58 -0.13080 8 Singlet-A 8.4069 147.48 0.0052 0.000 56 58 0.67658 9 Singlet-A 8.5581 144.87 0.0044 0.000 55 57 -0.13597 55 58 0.66563 56 58 -0.11280 10 Singlet-A 8.6421 143.47 0.0127 0.000 56 57 -0.14715 56 59 0.66917 11 Singlet-A 8.6494 143.34 0.0155 0.000 54 57 0.26670 54 58 0.62423 54 61 -0.12900 12 Singlet-A 8.7581 141.56 0.0093 0.000 50 57 0.10756 51 57 -0.19446 52 58 0.10748 53 58 0.63380 13 Singlet-A 8.8190 140.59 0.0157 0.000 55 57 -0.13831 55 59 0.60302 55 60 -0.10884 56 60 -0.27738 14 Singlet-A 8.8564 139.99 0.0017 0.000 49 57 0.14227 50 57 -0.21956 51 57 -0.16246 51 58 0.52767 53 59 -0.10067 54 59 -0.23120 15 Singlet-A 8.8782 139.65 0.0174 0.000 50 58 0.13558 51 57 -0.14097 51 58 0.13652 52 57 0.12902 52 58 0.33917 53 58 -0.11896 54 59 0.43713 55 59 0.11670 56 60 0.22106 16 Singlet-A 8.8855 139.54 0.0132 0.000 52 58 -0.11795 54 59 -0.18185 55 59 0.27752 56 60 0.58565 17 Singlet-A 8.9317 138.81 0.0041 0.000 50 58 -0.12638 51 58 -0.17424 52 57 0.10466 52 58 0.53835 54 59 -0.34495 18 Singlet-A 8.9704 138.21 0.0078 0.000 49 57 -0.15864 50 58 0.53963 51 57 -0.12282 51 59 -0.10281 52 59 0.11588 53 59 0.18813 54 59 -0.24033 19 Singlet-A 9.0341 137.24 0.0193 0.000 50 58 0.15450 52 59 0.15642 53 59 -0.40381 55 60 0.48775 20 Singlet-A 9.0426 137.11 0.0088 0.000 50 58 -0.13230 51 58 0.12739 53 59 0.47289 55 60 0.44502 PT4744.500S Fri May 5 11:35:53 2023 -24.66025 -24.65546 -24.65195 -19.16277 -19.14140 -19.14138 -19.13577 -19.12895 -19.12728 -19.12249 -19.11596 -6.87497 -1.21296 -1.16942 -1.16818 -1.06343 -1.03323 -1.03239 -1.02502 -1.01576 -1.01193 -1.00820 -0.99687 -0.59924 -0.58547 -0.55659 -0.55399 -0.54519 -0.53674 -0.53430 -0.53300 -0.52545 -0.52162 -0.51376 -0.50456 -0.44249 -0.43591 -0.43328 -0.42682 -0.42549 -0.41330 -0.40643 -0.40485 -0.40235 -0.39914 -0.38982 -0.38321 -0.38118 -0.36986 -0.34054 -0.33743 -0.33448 -0.33072 -0.32547 -0.32227 -0.31554 -0.00571 0.01578 0.02479 0.03253 0.06398 0.06784 0.08072 0.08236 0.08817 0.09944 0.11930 0.12538 0.12826 0.13201 0.14218 0.14312 0.14995 0.15281 0.15941 0.16620 0.17614 0.17916 0.18324 0.18948 0.19296 0.20150 0.20781 0.21273 0.21927 0.22603 0.22844 0.23065 0.23519 0.23973 0.24601 0.24857 0.25472 0.26367 0.26971 0.27090 0.27532 0.28040 0.28180 0.28827 0.29022 0.29582 0.30085 0.30423 0.31263 0.31670 0.32561 0.32699 0.33126 0.35171 0.36678 0.39013 0.39689 0.40330 0.42277 0.43757 0.44209 0.45118 0.46306 0.46525 0.49610 0.49732 0.50715 0.51239 0.51764 0.52743 0.54314 0.54638 0.55892 0.56246 0.57399 0.58571 0.59309 0.60014 0.60825 0.62210 0.64583 0.65657 0.67280 0.67864 0.69300 0.69575 0.70175 0.76133 0.92640 0.94738 0.95295 0.95922 0.97223 0.97656 0.98705 0.99485 1.00176 1.01333 1.01925 1.03127 1.04301 1.04555 1.04880 1.05981 1.06548 1.07955 1.08579 1.09384 1.10305 1.12785 1.12987 1.13450 1.15431 1.18703 1.23254 1.24390 1.25077 1.26378 1.28092 1.29122 1.29647 1.29871 1.32370 1.32642 1.33080 1.33811 1.34854 1.35568 1.36212 1.37244 1.37466 1.39309 1.39743 1.40814 1.41856 1.42811 1.43954 1.44707 1.46902 1.47735 1.49220 1.50018 1.51761 1.53038 1.54075 1.56153 1.56788 1.59115 1.59427 1.60226 1.62095 1.62218 1.62691 1.65790 1.67252 1.68272 1.71957 1.73237 1.74638 1.75530 1.78335 1.79171 1.81322 1.86292 1.90830 1.96297 2.00279 2.01731 2.02185 2.02886 2.04008 2.08261 2.13703 2.14269 2.17751 2.21236 2.21898 2.25592 2.29411 2.31096 2.32535 2.36635 2.37320 2.38595 2.38752 2.40470 2.46635 2.48808 2.52628 2.58954 2.59875 2.62180 2.65707 2.68842 2.69206 2.71884 2.73019 2.75361 2.76769 2.77506 2.82118 2.84703 2.88502 2.91263 3.07532 3.07892 3.08658 3.10773 3.11085 3.11818 3.13674 3.14081 3.15214 3.15578 3.17071 3.17876 3.19474 3.21643 3.22020 3.25576 3.29585 3.30894 3.31348 3.32736 3.34116 3.36094 3.37290 3.47160 3.60485 3.68426 3.69109 3.70109 3.70122 3.72008 3.76403 3.77549 3.79554 3.80216 3.81858 3.82869 3.83083 3.83353 3.87548 3.88885 3.90467 3.91253 3.91897 3.92285 3.93339 3.93837 3.94306 3.95261 3.97394 4.08085 4.23285 4.24822 4.38463 4.63840 4.65466 4.97580 4.99454 5.01197 5.01697 5.04303 5.05910 5.07904 5.10136 5.35015 5.37889 5.39031 5.41151 5.41896 5.43484 5.48315 5.56484 5.62911 5.63764 5.65339 5.66293 5.67467 5.71931 5.72794 5.81301 6.32197 6.32509 6.35750 6.40241 6.43041 6.44224 6.50021 6.62764 6.65476 14.54383 49.87979 49.89133 49.90255 49.91211 49.91936 49.92791 49.94079 49.98358 66.82782 66.84398 66.85090 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.981130 -0.421694 -0.437402 -0.400579 -0.938131 0.591666 0.606473 0.356270 0.317147 -0.775657 0.470675 -0.785570 0.415672 0.324585 0.372504 -0.756980 0.380715 -0.734979 0.414244 -0.680028 0.346652 0.335827 -0.652182 0.299382 0.364868 -0.689268 0.318711 0.375949 -0.00000 -2.1924 -1.1345 -2.6302 3.6071 -49.2391 -93.5719 -83.2189 -7.7371 21.6902 -14.6066 26.1042 -18.2286 -7.8756 -7.7371 21.6902 -14.6066 10.8779 -31.5345 -37.0520 -28.9719 -55.9234 -4.4206 -6.5090 8.3452 -10.6816 19.5378 -1327.1810 -1415.5804 -637.3080 -35.1198 352.5007 -48.3525 -101.7792 61.8528 -33.2778 -522.3555 -434.9789 -300.1532 -51.1254 39.7100 -64.6415 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-050 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578589 RMSD=6.667e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2588132376 -1.5731041469 0.1097943639 0 0.8840551803 -2.3838680056 0.2389977547 0 -0.1573799429 -0.8477460991 -1.1163924599 0 -1.4229675024 -2.3355250043 0.1052225958 0 -0.3068814518 -0.6408240519 1.2622047984 0 0.4608536802 0.0590401671 1.33181848 0 -1.2213270353 -0.22098045 1.4751968533 0 2.0059793728 1.6886151719 -1.3354868325 0 -4.0653858989 1.9418584716 -0.4556736662 0 -2.5650198164 0.3522896623 1.8752367212 0 -2.8773586464 1.0025410827 1.1956935942 0 1.6094792715 0.9868605103 1.453975839 0 1.5767992996 1.5905374052 0.673103122 0 -3.2149082533 -0.3625269118 1.8750840274 0 2.3632219967 0.3889354469 1.2691602331 0 1.5744494314 2.4450638301 -0.8849848094 0 0.6373646597 2.3612754517 -1.1488855879 0 -3.2599257721 2.1892877968 0.0154801454 0 -2.5317244322 2.067921831 -0.6336395934 0 -1.0803980442 1.7683554987 -1.6139746305 0 -0.8670442765 0.8260492128 -1.5007829812 0 -1.2429603998 1.8816568648 -2.5596634005 0 2.5520595085 0.0085663194 -1.9138204215 0 1.6659244488 -0.3807617889 -1.866757595 0 2.9866394989 -0.3239808618 -1.1047085009 0 3.3546121452 -1.0043530119 0.6008782843 0 2.6993047448 -1.719322502 0.6256889486 0 4.1767868429 -1.3779056497 0.9418308794 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2588,-1.5731,.1098;.8841,-2.3839,.239;-.1574,-.8477,-1.1164;-1.423,-2.3355,.1052;-.3069,-.6408,1.2622;.4609,.059,1.3318;-1.2213,-.221,1.4752;2.006,1.6886,-1.3355;-4.0654,1.9419,-.4557;-2.565,.3523,1.8752;-2.8774,1.0025,1.1957;1.6095,.9869,1.454;1.5768,1.5905,.6731;-3.2149,-.3625,1.8751;2.3632,.3889,1.2692;1.5744,2.4451,-.885;.6374,2.3613,-1.1489;-3.2599,2.1893,.0155;-2.5317,2.0679,-.6336;-1.0804,1.7684,-1.614;-.867,.826,-1.5008;-1.243,1.8817,-2.5597;2.5521,.0086,-1.9138;1.6659,-.3808,-1.8668;2.9866,-.324,-1.1047;3.3546,-1.0044,.6009;2.6993,-1.7193,.6257;4.1768,-1.3779,.9418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF108 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 943.8118000549 28 28 28 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) -0.0300274584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407189 0.000000 1.428274 2.298117 0.000000 1.391604 2.311404 2.303810 0.000000 1.483073 2.345951 2.392257 2.335865 0.000000 2.162211 2.709457 2.682948 3.284397 1.041188 0.000000 2.149185 3.261733 2.870741 2.527605 1.028516 1.711345 0.000000 4.225747 4.508085 3.340846 5.479692 4.186122 3.486753 4.686364 0.000000 5.211978 6.609950 4.846747 5.058951 4.873162 5.217948 4.061380 6.140006 0.000000 3.484611 4.696803 4.023265 3.414906 2.541903 3.088237 1.514655 5.743566 3.195461 0.000000 3.830131 5.150851 4.020894 3.800930 3.051627 3.471655 2.077876 5.542974 2.240701 0.991041 0.000000 3.442493 3.655711 3.618614 4.696074 2.521621 1.481592 3.077791 2.903580 6.063240 4.243416 4.494293 0.000000 3.700732 4.057615 3.486388 4.973435 2.978971 2.006172 3.428478 2.056271 5.764704 4.486987 4.523092 0.987550 0.000000 3.649691 4.854287 4.304980 3.199403 2.984910 3.739530 2.038213 6.463174 3.386139 0.966084 1.561705 5.027215 5.312220 0.000000 3.474017 3.307205 3.684247 4.807563 2.861801 1.931777 3.641901 2.932742 6.834736 4.965505 5.276893 0.979693 1.554861 5.661040 0.000000 4.527263 5.005853 3.727651 5.728791 4.203871 3.442008 4.527098 0.980502 5.678492 5.397567 5.121395 2.756505 1.777037 6.199878 3.080611 0.000000 4.226908 4.950097 3.306130 5.279933 3.964538 3.389002 4.124147 1.536359 4.772035 4.841137 4.438073 3.099824 2.190027 5.603882 3.565902 0.977135 0.000000 4.813644 6.175459 4.486703 4.884301 4.276018 4.484964 3.477938 5.459445 0.965388 2.704838 1.716866 5.217874 4.917812 3.157833 6.035957 4.924169 4.071142 0.000000 4.356132 5.678686 3.791000 4.600609 3.985155 4.105381 3.376893 4.607301 1.549090 3.039566 2.144985 4.761974 4.337677 3.559145 5.513632 4.131111 3.224075 0.983038 0.000000 3.848602 4.953135 2.818428 4.462603 3.830781 3.738303 3.676996 3.099942 3.206543 4.047708 3.421955 4.154334 3.510419 4.611976 4.698275 2.835062 1.875785 2.753661 1.776836 0.000000 2.952938 4.049291 1.858217 3.589409 3.177987 3.221063 3.174625 3.004265 3.544950 3.808553 3.368011 3.858708 3.358957 4.280380 4.277648 2.993544 2.178072 3.143780 2.250632 0.972766 0.000000 4.475480 5.527332 3.272790 4.991858 4.673952 4.622612 4.549906 3.477281 3.520864 4.873925 4.188891 5.004635 4.299602 5.347142 5.467418 3.325624 2.399156 3.285445 2.324903 0.966225 1.541703 0.000000 3.807585 3.624997 2.951309 5.037076 4.322313 3.861329 5.077064 1.858827 7.046587 6.376488 6.335270 3.631469 3.185269 6.910241 3.211185 2.819706 3.128326 6.500532 5.632465 4.047408 3.539654 4.281093 0.000000 3.005504 3.009644 2.026218 4.153439 3.708099 3.446231 4.419322 2.163379 6.342999 5.695680 5.650978 3.591775 3.216342 6.150141 3.303428 2.992914 3.015302 5.866172 5.013670 3.496411 2.829534 3.749702 0.969034 0.000000 3.683516 3.235667 3.187370 4.995486 4.068163 3.530292 4.936953 2.250666 7.435478 6.337061 6.437234 3.187749 2.968778 6.880396 2.555807 3.116114 3.568143 6.825754 6.032864 4.601958 4.041079 4.987108 0.976785 1.525854 0.000000 3.690730 2.852660 3.912497 4.984271 3.738454 3.168425 4.724122 3.580558 8.053126 6.205361 6.574107 2.781761 3.146314 6.722659 1.835949 4.156350 4.666108 7.368456 6.753656 5.680035 5.058630 6.281381 2.827332 3.054465 1.872788 0.000000 3.006325 1.971365 3.457621 4.200443 3.256604 2.944801 4.282294 3.992612 7.767537 5.793622 6.231583 3.032689 3.495345 6.195143 2.229744 4.570509 4.904283 7.152763 6.579726 5.609469 4.870282 6.217313 3.075124 3.011961 2.241387 0.970167 0.000000 4.517182 3.513974 4.827251 5.742316 4.555130 4.003132 5.546403 4.393419 8.994847 7.022591 7.449291 3.527815 3.955225 7.519249 2.553016 4.972375 5.556985 8.299861 7.704541 6.638456 6.021961 7.229030 3.566061 3.897037 2.591434 0.965278 1.549021 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1481,-1.5146,-.5505;1.4704,-1.9935,-.503;.1246,-.3437,-1.3681;-.7176,-2.4683,-1.0773;-.2852,-1.1922,.8308;.2189,-.4187,1.3121;-1.2994,-1.141,.9936;1.406,2.5023,-.1766;-4.497,.8491,-.5263;-2.7838,-1.1403,1.2952;-3.2227,-.3659,.8596;1.0086,.6267,2.004;.8576,1.4721,1.5164;-3.1776,-1.9266,.8952;1.9234,.3682,1.7673;.7243,2.8685,.4255;-.1144,2.6727,-.036;-3.8514,1.0689,.157;-3.0685,1.4144,-.3269;-1.5173,1.9218,-1.0293;-1.033,1.1037,-1.2354;-1.6252,2.375,-1.8758;2.4933,1.4103,-1.2161;1.7708,.8303,-1.5;2.9384,.89,-.5195;3.3513,-.325,.8446;2.9502,-1.1231,.466;4.2163,-.5896,1.1814; 0.6428125 0.4606690 0.3609214 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= 612 RedAO= T EigKep= 3.86D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564002211114 -936.601547081891 -0.037544870777 -936.601716820147 -0.000169738256 -936.601870755770 -0.000153935623 -936.601880638013 -0.000009882243 -936.601881532116 -0.000000894102 -936.601881565473 -0.000000033357 -936.601881576299 -0.000000010826 -936.601881576322 -0.000000000023 -936.601881576370 -0.000000000048 -936.601881576 10 9.333880178203e+02 -4.107453482512e+03 1.293670560646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75408 5.75843 5.77936 5.79508 5.80982 5.81422 5.85917 5.88414 5.90579 5.94700 5.98130 6.08918 6.42471 6.45822 6.49944 6.50748 6.55689 6.60647 6.64048 6.64379 6.64620 6.65736 6.68149 6.71119 6.72596 6.74396 6.74699 6.78611 6.86278 6.89384 6.90880 6.93944 6.94324 6.96424 6.97647 6.98270 6.99485 7.00422 7.01680 7.02225 7.04650 7.04766 7.05977 7.08165 7.08819 7.10910 7.14363 7.16104 7.17070 7.21458 7.35091 7.37479 7.39296 7.44474 7.46803 7.65818 8.04035 8.05611 14.35256 14.36998 14.37879 14.38149 14.38943 14.39478 14.39927 14.40224 14.41181 14.42211 14.42456 14.43274 14.43459 14.44193 14.44770 14.44916 14.45263 14.46313 14.48039 14.48312 14.49097 14.49538 14.51133 14.60971 14.66794 14.67302 14.68035 14.69278 14.70033 14.70548 14.71253 14.78429 14.92039 15.04102 15.05562 15.06393 15.06668 15.08305 15.08893 15.09975 15.99956 19.33491 19.33953 19.36081 19.37150 19.37523 19.38784 19.40743 19.41786 19.44969 19.47832 19.50904 19.56802 19.59284 19.62471 19.63447 50.01461 50.02884 50.02948 50.03515 50.04977 50.06602 50.08057 50.12934 66.97916 67.06844 67.07860 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.250852 -0.452064 -0.454719 -0.469895 -1.259724 0.749439 0.713740 0.392724 0.292455 -0.820727 0.524357 -0.852491 0.439172 0.293990 0.370170 -0.820141 0.407013 -0.800011 0.496120 -0.715630 0.401273 0.298029 -0.694780 0.309873 0.367480 -0.650997 0.345463 0.339027 -0.00000 -2.1754 -0.8929 -2.3024 3.2911 -48.8797 -92.3459 -82.1931 -7.4247 20.8532 -14.2297 25.5932 -17.8730 -7.7202 -7.4247 20.8532 -14.2297 10.6511 -28.8994 -35.1712 -28.2196 -53.0180 -2.7526 -6.5008 8.5747 -9.7864 18.8391 -1320.9423 -1399.9824 -629.8473 -33.3147 341.8295 -45.5827 -97.9237 59.0179 -32.8430 -517.9242 -430.4768 -297.4518 -50.0364 37.4971 -62.3292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-050 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6018816 RMSD=2.171e-09 Dipole=-1.0827232,-0.3804168,-0.599599 Quadrupole=18.3310677,-16.6430937,-1.687974,-11.4177242,12.6027819,-8.451347 PG=C01 [X(B1F3H16O8)] 0 -0.2588132376 -1.5731041469 0.1097943639 0 0.8840551803 -2.3838680056 0.2389977547 0 -0.1573799429 -0.8477460991 -1.1163924599 0 -1.4229675024 -2.3355250043 0.1052225958 0 -0.3068814518 -0.6408240519 1.2622047984 0 0.4608536802 0.0590401671 1.33181848 0 -1.2213270353 -0.22098045 1.4751968533 0 2.0059793728 1.6886151719 -1.3354868325 0 -4.0653858989 1.9418584716 -0.4556736662 0 -2.5650198164 0.3522896623 1.8752367212 0 -2.8773586464 1.0025410827 1.1956935942 0 1.6094792715 0.9868605103 1.453975839 0 1.5767992996 1.5905374052 0.673103122 0 -3.2149082533 -0.3625269118 1.8750840274 0 2.3632219967 0.3889354469 1.2691602331 0 1.5744494314 2.4450638301 -0.8849848094 0 0.6373646597 2.3612754517 -1.1488855879 0 -3.2599257721 2.1892877968 0.0154801454 0 -2.5317244322 2.067921831 -0.6336395934 0 -1.0803980442 1.7683554987 -1.6139746305 0 -0.8670442765 0.8260492128 -1.5007829812 0 -1.2429603998 1.8816568648 -2.5596634005 0 2.5520595085 0.0085663194 -1.9138204215 0 1.6659244488 -0.3807617889 -1.866757595 0 2.9866394989 -0.3239808618 -1.1047085009 0 3.3546121452 -1.0043530119 0.6008782843 0 2.6993047448 -1.719322502 0.6256889486 0 4.1767868429 -1.3779056497 0.9418308794