Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 8h2O-BF3/ CONF12 gas 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 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:-.2273,-1.3238,-.42;-1.348,-2.114,-.6078;.9432,-2.049,-.7038;-.291,-.2066,-1.2528;-.1893,-.9076,1.0075;.6535,-.4356,1.3194;-1.0566,-.3381,1.3341;1.563,2.327,-.6036;-3.7561,-.1427,-.9464;-2.1236,.4332,1.65;-1.931,1.3459,1.3228;1.9143,.4082,1.6998;1.7587,1.3021,1.3425;-2.8715,.0937,1.1089;2.6408,.0501,1.171;1.3128,2.733,.2723;1.8096,3.5508,.3444;-3.8282,-.6901,-.1598;-3.2283,-1.4269,-.3357;3.316,-.6875,-.6051;4.118,-1.1813,-.7862;2.5776,-1.312,-.7003;1.9923,1.4749,-1.9317;1.1863,.9826,-2.1288;2.6148,.7956,-1.6242;-1.436,2.8492,.7419;-1.5321,3.5369,1.4014;-.4876,2.829,.5126; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084030/Gau-28028.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084030/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF12/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 3 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 21 22 25 24 25 27 28 1.384 1.4059 1.3949 1.4875 1.7929 1.0151 1.0877 1.5641 1.3539 0.9973 1.6352 0.9611 0.9886 0.9835 1.6859 0.9751 0.9673 1.8416 1.7718 0.9597 1.8189 0.9663 0.959 0.9718 1.9312 0.9648 0.9714 0.9577 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 8 13 13 17 9 9 14 21 21 22 3 8 8 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 13 15 15 16 18 13 17 28 17 28 28 14 19 19 22 25 25 20 24 25 25 23 27 28 28 110.6314 109.8324 108.0962 109.3084 108.4669 110.4881 123.1317 116.5043 114.4759 109.0409 107.174 105.9201 106.5444 106.0696 105.8317 105.0045 164.5306 163.1772 97.6645 106.4381 112.7007 119.5465 101.7684 117.2253 107.0739 103.8176 97.6102 106.6184 126.8257 99.552 163.1496 102.2748 105.9945 104.0716 159.5186 111.9365 110.3574 105.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 16 5 5 16 10 16 6 7 8 11 28 6 7 8 11 28 12 10 23 26 26 12 10 23 26 26 22 8 1 4 1 22 8 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0859 174.0428 175.8767 179.4276 174.0933 177.3161 184.8759 184.3641 173.7017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 19 13 13 17 17 28 28 7 11 6 15 12 12 12 10 10 8 8 13 13 17 17 21 25 21 22 8 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 14 16 16 16 16 16 16 10 10 12 12 13 13 13 14 14 16 16 16 16 16 16 20 20 20 20 23 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 26 26 26 26 18 23 23 23 23 23 23 14 14 13 13 16 16 16 18 18 26 26 26 26 26 26 22 22 25 25 25 25 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 27 28 27 28 9 24 25 24 25 24 25 18 18 16 16 8 17 28 9 19 11 27 11 27 11 27 3 3 23 23 20 20 174.8325 53.7658 -66.7657 171.2929 -59.8367 51.2967 -179.8329 -68.5 60.3704 5.3278 -79.8322 32.7152 50.9601 163.5076 76.8555 -33.5547 -51.9979 -162.4081 -128.5401 -11.6736 119.1848 -123.9488 -107.0436 84.9577 -22.7759 -152.1194 100.1469 -19.1995 -126.9331 -23.0554 90.8385 -44.0672 67.7186 -33.7081 -147.5677 81.4927 -72.2316 34.812 82.4162 -158.4059 -20.7649 98.4129 -151.7542 -32.5764 174.5964 -52.205 168.7601 49.5302 55.3509 -52.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 950.6443986882 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= 1.96D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00148 0.00261 0.00382 0.00435 0.00715 0.00762 0.00890 0.01127 0.01325 0.01624 0.01692 0.02015 0.02300 0.02394 0.02714 0.02997 0.03410 0.03728 0.03916 0.04024 0.04327 0.04534 0.04605 0.05055 0.05334 0.05638 0.05888 0.06052 0.06242 0.06564 0.07215 0.07467 0.08070 0.08575 0.08835 0.09274 0.09545 0.09889 0.10135 0.10932 0.11431 0.11700 0.12345 0.12908 0.13176 0.13800 0.14037 0.15242 0.16086 0.16539 0.18100 0.18984 0.20500 0.20809 0.26093 0.30162 0.33073 0.37585 0.39989 0.44245 0.45092 0.47342 0.48376 0.49957 0.50782 0.51447 0.51809 0.52742 0.53569 0.54132 0.54653 0.55042 0.55448 0.55637 0.55893 0.58264 1.66834 -3.49418579e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.62853 2.66034 2.67530 2.83017 3.35914 1.91064 2.00488 3.00547 2.68625 1.88781 3.12887 1.81824 1.85700 1.85508 3.31146 1.84410 1.83835 3.55215 3.40652 1.81858 3.43995 1.83514 1.81813 1.84474 3.67207 1.83555 1.83814 1.81673 1.84955 1.95652 1.91332 1.88904 1.91024 1.87943 1.91468 2.19840 2.00213 1.98745 1.92064 1.90981 1.85714 1.88575 1.93012 1.87639 1.84056 2.80418 2.79551 1.62300 1.86411 1.95145 2.16272 1.75698 2.05891 2.06770 1.83941 1.75718 1.86911 2.24344 1.77849 2.75443 1.86111 1.92092 1.80885 2.72594 2.07718 2.02455 1.86031 3.10947 3.10883 2.97040 3.05317 3.02471 3.07892 3.08383 3.24426 3.27882 3.10613 2.96703 0.84020 -1.24022 2.96625 -1.08211 0.84767 3.08249 -1.22992 1.00490 0.31308 -1.64247 0.37602 0.61313 2.63162 1.57318 -0.41289 -0.66713 -2.65321 -2.24758 -0.02758 2.03955 -2.02364 -1.99269 1.34049 -0.57367 -2.75605 1.61297 -0.40493 -2.31909 0.10527 2.15467 -0.86456 1.15884 -0.46828 -2.43321 1.50143 -1.94510 0.04759 1.16802 -2.77430 -0.51679 1.82407 -2.92426 -0.58340 2.94317 -0.94949 3.05820 0.90279 1.15158 -0.83313 -0.00012 -0.00004 0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00017 0.00027 -0.00023 -0.00048 -0.00002 -0.00002 0.00005 0.00023 -0.00002 -0.00023 -0.00001 0.00007 -0.00001 -0.00056 -0.00006 -0.00002 0.00083 -0.00026 -0.00003 -0.00048 -0.00005 -0.00002 -0.00001 -0.00038 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00007 0.00007 -0.00007 0.00019 -0.00007 -0.00061 0.00012 -0.00000 -0.00009 -0.00043 -0.00004 -0.00016 -0.00000 -0.00021 0.00011 0.00053 0.00023 -0.00058 0.00013 -0.00007 0.00014 -0.00014 0.00031 0.00011 0.00002 0.00033 0.00005 -0.00018 0.00004 0.00079 -0.00012 0.00033 -0.00006 0.00038 -0.00083 -0.00030 0.00001 -0.00004 0.00002 -0.00008 0.00031 0.00054 -0.00009 0.00006 0.00019 -0.00056 0.00023 0.00017 0.00033 0.00035 0.00054 0.00053 0.00044 0.00043 0.00046 0.00044 -0.00068 0.00026 -0.00014 0.00036 -0.00004 -0.00048 -0.00049 -0.00047 -0.00047 0.00034 -0.00064 0.00062 -0.00037 -0.00032 0.00054 0.00055 0.00043 0.00043 0.00095 0.00096 -0.00002 -0.00062 0.00121 0.00103 -0.00131 -0.00109 -0.00153 -0.00098 -0.00066 0.00021 -0.00112 0.00083 -0.00050 0.00048 -0.00085 0.00079 0.00063 -0.00147 -0.00146 0.00102 0.00104 -0.00021 -0.00002 0.00007 0.00009 -0.00019 0.00006 -0.00007 -0.00021 0.00008 -0.00001 0.00022 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00021 0.00014 0.00001 -0.00033 -0.00000 -0.00000 -0.00001 0.00014 -0.00001 -0.00001 0.00000 0.00002 0.00007 0.00004 0.00005 -0.00001 -0.00008 -0.00008 -0.00005 0.00012 0.00012 -0.00009 0.00015 0.00011 -0.00003 0.00020 -0.00032 -0.00001 -0.00009 -0.00015 -0.00009 -0.00014 -0.00024 0.00012 0.00003 0.00021 0.00015 -0.00009 -0.00017 -0.00001 0.00007 0.00023 0.00003 -0.00009 -0.00020 0.00001 -0.00003 0.00008 0.00018 -0.00006 0.00020 -0.00015 0.00042 -0.00012 -0.00008 0.00014 -0.00013 -0.00002 0.00008 -0.00026 0.00013 0.00004 0.00018 0.00002 0.00012 -0.00005 0.00005 0.00005 0.00015 -0.00032 -0.00035 -0.00030 -0.00023 -0.00018 0.00004 0.00006 -0.00023 -0.00020 0.00018 0.00035 0.00003 0.00019 0.00017 -0.00007 -0.00003 0.00003 0.00007 -0.00014 -0.00010 0.00025 0.00047 0.00057 0.00029 -0.00010 0.00010 -0.00036 0.00036 0.00019 -0.00033 -0.00022 -0.00017 -0.00007 -0.00051 -0.00041 0.00012 0.00035 0.00010 -0.00019 0.00001 0.00020 -0.00022 -0.00020 0.00034 -0.00015 -0.00067 0.00004 -0.00009 -0.00016 0.00031 -0.00003 -0.00000 -0.00000 0.00006 -0.00002 -0.00055 -0.00006 -0.00002 0.00062 -0.00012 -0.00002 -0.00081 -0.00006 -0.00003 -0.00001 -0.00024 -0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00011 -0.00008 0.00011 -0.00015 -0.00066 0.00024 0.00012 -0.00018 -0.00028 0.00007 -0.00019 0.00020 -0.00052 0.00011 0.00044 0.00008 -0.00067 -0.00001 -0.00031 0.00027 -0.00011 0.00052 0.00026 -0.00007 0.00016 0.00004 -0.00011 0.00027 0.00082 -0.00021 0.00013 -0.00005 0.00035 -0.00074 -0.00011 -0.00005 0.00016 -0.00013 0.00034 0.00019 0.00046 0.00005 -0.00007 0.00017 -0.00048 -0.00003 0.00030 0.00037 0.00053 0.00056 0.00064 0.00040 0.00048 0.00051 0.00059 -0.00101 -0.00010 -0.00044 0.00013 -0.00022 -0.00045 -0.00042 -0.00069 -0.00067 0.00053 -0.00029 0.00065 -0.00018 -0.00015 0.00047 0.00052 0.00046 0.00051 0.00081 0.00086 0.00022 -0.00016 0.00178 0.00132 -0.00141 -0.00098 -0.00189 -0.00062 -0.00047 -0.00012 -0.00134 0.00066 -0.00056 -0.00003 -0.00125 0.00092 0.00099 -0.00138 -0.00165 0.00103 0.00124 2.62831 2.66015 2.67564 2.83003 3.35846 1.91069 2.00479 3.00531 2.68656 1.88778 3.12887 1.81824 1.85706 1.85507 3.31091 1.84405 1.83833 3.55277 3.40640 1.81855 3.43914 1.83508 1.81810 1.84472 3.67183 1.83555 1.83812 1.81672 1.84958 1.95655 1.91329 1.88916 1.91016 1.87954 1.91453 2.19774 2.00237 1.98757 1.92047 1.90954 1.85721 1.88556 1.93031 1.87587 1.84066 2.80463 2.79560 1.62233 1.86409 1.95114 2.16299 1.75687 2.05942 2.06797 1.83934 1.75734 1.86916 2.24333 1.77876 2.75526 1.86090 1.92106 1.80880 2.72629 2.07644 2.02443 1.86026 3.10963 3.10870 2.97074 3.05337 3.02517 3.07897 3.08375 3.24442 3.27834 3.10610 2.96733 0.84058 -1.23970 2.96681 -1.08146 0.84807 3.08298 -1.22941 1.00550 0.31208 -1.64257 0.37558 0.61325 2.63140 1.57274 -0.41332 -0.66782 -2.65388 -2.24704 -0.02788 2.04020 -2.02382 -1.99284 1.34097 -0.57314 -2.75559 1.61348 -0.40411 -2.31823 0.10550 2.15452 -0.86278 1.16016 -0.46969 -2.43419 1.49954 -1.94572 0.04712 1.16790 -2.77564 -0.51614 1.82350 -2.92429 -0.58465 2.94409 -0.94850 3.05682 0.90114 1.15261 -0.83189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.001737 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.653642e-07 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 3 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 21 22 25 24 25 27 28 1.391 1.4078 1.4157 1.4977 1.7776 1.0111 1.0609 1.5904 1.4215 0.999 1.6557 0.9622 0.9827 0.9817 1.7523 0.9759 0.9728 1.8797 1.8027 0.9624 1.8203 0.9711 0.9621 0.9762 1.9432 0.9713 0.9727 0.9614 0.9787 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 8 13 13 17 9 9 14 21 21 22 3 8 8 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 13 15 15 16 18 13 17 28 17 28 28 14 19 19 22 25 25 20 24 25 25 23 27 28 28 112.1003 109.6251 108.2343 109.4486 107.6832 109.703 125.9591 114.7136 113.8723 110.0447 109.4243 106.4065 108.0456 110.5875 107.5095 105.4561 160.6679 160.1712 92.9908 106.8056 111.81 123.9148 100.6674 117.9666 118.4707 105.3904 100.6788 107.0923 128.5399 101.8998 157.8174 106.6339 110.0608 103.6395 156.185 119.0139 115.9979 106.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 10 16 5 5 16 10 6 7 8 11 28 6 7 8 11 12 10 23 26 26 12 10 23 26 22 8 1 4 1 22 8 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.123 170.1913 174.934 173.3032 176.409 176.6903 185.8823 187.8625 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 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 19 13 13 17 17 28 28 7 11 6 15 12 12 12 10 10 8 8 13 13 17 17 21 25 21 22 8 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 14 16 16 16 16 16 16 10 10 12 12 13 13 13 14 14 16 16 16 16 16 16 20 20 20 20 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 26 26 26 26 18 23 23 23 23 23 23 14 14 13 13 16 16 16 18 18 26 26 26 26 26 26 22 22 25 25 25 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 27 28 27 28 9 24 25 24 25 24 25 18 18 16 16 8 17 28 9 19 11 27 11 27 11 27 3 3 23 23 20 169.9983 48.1401 -71.0596 169.9539 -62.0002 48.568 176.6139 -70.4693 57.5766 17.9383 -94.1068 21.5445 35.1295 150.7808 90.1368 -23.6571 -38.2239 -152.0177 -128.7766 -1.5805 116.8576 -115.9463 -114.1726 76.8046 -32.8687 -157.9103 92.4164 -23.2006 -132.8739 6.0316 123.4536 -49.5357 66.3966 -26.8307 -139.4125 86.0255 -111.4459 2.7268 66.9228 -158.9558 -29.6101 104.5113 -167.548 -33.4266 168.6312 -54.4015 175.2218 51.7259 65.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299343288 0 0 0 0 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 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1.407793 2.321657 0.000000 1.415707 2.293849 2.305061 0.000000 1.497662 2.341243 2.346432 2.382620 0.000000 2.128710 3.244591 2.554464 2.747784 1.011069 0.000000 2.157466 2.657704 3.298881 2.666796 1.060937 1.697993 0.000000 4.277467 5.530828 4.619002 3.477951 4.075612 3.486171 4.180481 0.000000 3.876603 3.274150 5.182632 3.480529 4.337022 5.148867 3.776179 6.060342 0.000000 3.343131 3.530321 4.624674 3.480654 2.481146 2.990026 1.421504 4.667386 3.342924 0.000000 3.775888 4.190723 5.015215 3.592868 2.948998 3.204058 1.978747 4.086823 3.655207 0.982684 0.000000 3.469426 4.734796 3.473617 3.757487 2.600029 1.590426 3.124913 2.943158 6.497270 4.171365 4.085657 0.000000 3.882856 5.167705 4.074449 3.835047 3.067950 2.138517 3.348505 2.174224 6.465475 4.141788 3.827434 0.975858 0.000000 3.357306 3.229531 4.739456 3.385140 2.899522 3.597235 1.942327 5.124777 2.414331 0.981668 1.589653 4.903511 4.885307 0.000000 3.525531 4.861027 3.177332 3.771026 3.029078 2.099239 3.744919 3.003704 6.864318 4.903611 4.840734 0.972814 1.550695 5.535420 0.000000 4.701273 5.922848 5.142254 4.068258 4.179649 3.514230 4.141780 0.998984 6.343367 4.474385 3.802686 2.819121 1.879715 5.072293 3.138831 0.000000 5.630331 6.869857 5.986557 4.952793 5.119968 4.405240 5.086535 1.574801 7.198707 5.355392 4.623185 3.503275 2.545208 5.961907 3.734697 0.962350 0.000000 3.529368 2.817656 4.873761 3.471764 3.782482 4.667087 3.170940 6.102221 0.962172 2.746379 3.281501 6.110528 6.175782 1.802651 6.544525 6.297026 7.197028 0.000000 2.804919 1.899075 4.067721 2.966460 3.297733 4.241962 2.938705 5.976498 1.537789 2.971862 3.608491 5.747332 5.935971 2.200316 6.081057 6.261134 7.193663 0.971114 0.000000 3.597577 4.876961 2.706730 3.671878 3.890132 3.303350 4.772152 3.612844 7.125570 6.023022 6.024186 2.839922 3.227002 6.411882 1.934244 4.203741 4.724239 6.963066 6.340931 0.000000 4.388963 5.586410 3.308355 4.529828 4.735181 4.158094 5.664258 4.435215 7.982826 6.949240 6.975820 3.607814 4.034857 7.333142 2.650538 5.023260 5.445295 7.822670 7.152444 0.962113 0.000000 2.842639 4.029089 1.777579 3.135699 3.349831 2.979461 4.305056 3.995185 6.513943 5.621387 5.761390 3.005220 3.532739 5.919049 2.264643 4.596691 5.254910 6.312076 5.612217 0.976193 1.559071 0.000000 3.764864 4.989463 3.844518 2.791914 4.145663 3.745585 4.497321 1.655726 5.827252 5.220690 4.852086 3.525083 3.142162 5.454713 3.205374 2.642865 3.136978 5.979905 5.671001 2.860154 3.618260 3.131964 0.000000 2.997302 4.123981 3.279952 1.872169 3.573659 3.396522 3.888280 2.146081 4.916255 4.606365 4.343906 3.604660 3.353897 4.717610 3.394296 3.037251 3.716282 5.080041 4.742309 3.063936 3.894249 3.025417 0.971334 0.000000 3.690694 4.986811 3.423159 3.018665 4.095367 3.600327 4.655106 2.189167 6.346386 5.591216 5.340050 3.230415 3.058252 5.882224 2.670360 3.075896 3.549387 6.405302 5.971817 1.943177 2.651658 2.347591 0.972703 1.528150 0.000000 4.815387 5.527173 5.877653 4.245914 4.085515 3.963993 3.361936 3.284709 4.779178 2.726906 1.752349 4.234029 3.592900 3.225457 4.943378 2.794343 3.384305 4.683208 5.043783 6.165140 7.106375 6.163252 4.454336 4.235662 5.103709 0.000000 5.697727 6.389367 6.738184 5.195904 4.838132 4.655143 4.078791 3.917684 5.541365 3.317562 2.372586 4.769885 4.084778 3.874656 5.541157 3.249519 3.642743 5.414141 5.846199 6.906491 7.828041 6.964939 5.248502 5.122291 5.882630 0.961374 0.000000 4.659933 5.583138 5.542740 4.030493 3.974696 3.646345 3.477966 2.379679 5.258624 3.234672 2.352072 3.615013 2.848465 3.798439 4.244019 1.820344 2.425452 5.189463 5.399903 5.447800 6.364626 5.565996 3.713335 3.663640 4.334880 0.978739 1.555449 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:-.6391,-1.4658,.0645;-1.9139,-2.0205,.0206;.3568,-2.4417,.2585;-.3839,-.7647,-1.1387;-.5798,-.5186,1.2231;.3465,-.1794,1.4448;-1.2566,.2949,1.1477;2.0955,1.6662,-.9402;-3.7059,.0963,-1.7196;-2.1601,1.3752,.9544;-1.6833,2.1308,.5454;1.8207,.3664,1.686;1.9713,1.1849,1.1764;-2.836,1.0605,.3157;2.439,-.2871,1.3156;2.0235,2.3951,-.2609;2.752,3.002,-.4257;-3.7598,-.0436,-.7692;-3.2997,-.883,-.6057;2.9514,-1.6902,.0868;3.6619,-2.3348,.1595;2.1105,-2.1846,.124;2.1179,.267,-1.8251;1.2062,-.0677,-1.8393;2.6082,-.423,-1.3459;-.5989,3.3466,-.1001;-.604,4.2276,.2848;.3401,3.0834,-.1832; 0.6111463 0.5063284 0.3501206 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. 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= 2.00D-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 1.73402149e+00 1.35092604e+00 -2.69877660e-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 0.000810614 -0.005183031 0.002712336 -0.009057560 -0.004002845 0.000324264 0.007745801 -0.000916425 0.000456093 0.001045202 0.011294973 -0.006289974 0.000643383 0.001591050 0.005952659 -0.003200970 -0.002065435 -0.002202722 0.003715548 -0.001796741 -0.001749603 0.001028147 0.000306050 -0.002106505 -0.001261288 0.001581967 -0.002518998 -0.002447202 0.000643044 0.001123634 -0.000731370 -0.000384542 0.000463987 -0.000484803 -0.000921610 0.001754981 0.000158882 0.002683691 -0.000457776 -0.001270214 0.000450830 0.000303116 0.003475769 -0.000811927 -0.002309731 -0.002248983 -0.001215752 0.002703693 0.001443544 0.002744231 0.000109765 -0.000244293 0.000936972 0.002099465 0.002966535 -0.003723019 -0.001317633 -0.000987162 0.004780962 0.001756143 0.002923186 -0.001363054 -0.000647108 -0.003920737 -0.003858608 -0.000714007 0.000400407 0.002309320 0.000474395 -0.003540667 -0.002942978 -0.000608199 0.002113121 -0.002419059 0.000395260 -0.001862811 -0.002859253 -0.001482791 -0.000664697 0.004065206 0.002496467 0.003452615 0.001075983 -0.000721212 0.011294973 0.002900045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514400081036 -936.514402197793 -0.000002116757 -936.514402195598 0.000000002195 -936.514402226950 -0.000000031353 -936.514402227825 -0.000000000874 -936.514402227869 -0.000000000045 -936.514402227848 0.000000000021 -936.514402228 7 9.336451722780e+02 -4.113703725714e+03 1.297232147140e+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) PT17126.300S Fri May 5 10:25:35 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 0.901854 -0.376514 -0.384801 -0.385083 -0.913562 0.528342 0.563620 0.417601 0.255705 -0.786031 0.438733 -0.654107 0.366310 0.417450 0.322713 -0.770523 0.301638 -0.535489 0.291082 -0.670268 0.320888 0.291890 -0.564271 0.277740 0.339016 -0.656275 0.271783 0.390562 -0.00000 -24.65989 -24.65348 -24.65197 -19.16854 -19.16588 -19.15791 -19.14304 -19.14289 -19.13936 -19.13816 -19.13171 -6.87529 -1.21340 -1.17251 -1.16626 -1.06852 -1.05844 -1.05025 -1.03587 -1.03033 -1.02901 -1.02376 -1.01392 -0.60207 -0.59087 -0.58453 -0.57344 -0.55831 -0.55661 -0.55390 -0.55164 -0.54484 -0.53210 -0.51440 -0.50740 -0.45834 -0.44877 -0.44187 -0.43753 -0.42882 -0.42169 -0.41523 -0.40949 -0.40483 -0.40182 -0.38975 -0.38529 -0.37955 -0.37133 -0.36222 -0.35585 -0.34172 -0.33942 -0.33688 -0.33466 -0.32547 -0.02061 -0.00002 0.01036 0.03389 0.04291 0.05098 0.06051 0.08097 0.08355 0.09467 0.09882 0.10611 0.12223 0.12814 0.13074 0.13582 0.14414 0.15070 0.15791 0.16034 0.16279 0.16596 0.17171 0.18459 0.18930 0.19452 0.19571 0.19673 0.20886 0.21340 0.21684 0.22588 0.22900 0.23398 0.23646 0.24475 0.25019 0.25370 0.26233 0.26433 0.27414 0.27703 0.28051 0.28801 0.29249 0.29650 0.29907 0.30443 0.30979 0.31476 0.32978 0.34315 0.35054 0.35393 0.36724 0.37100 0.38103 0.38968 0.39433 0.41410 0.42814 0.43991 0.45796 0.46745 0.47719 0.48290 0.49448 0.51439 0.51908 0.52226 0.53112 0.53492 0.54484 0.54820 0.55850 0.56846 0.58011 0.58723 0.59489 0.61413 0.62137 0.62789 0.64387 0.64871 0.66056 0.68003 0.69202 0.77566 0.91481 0.93150 0.93739 0.95231 0.95373 0.96303 0.96878 0.98053 0.99067 0.99548 1.00627 1.01894 1.01999 1.03096 1.04016 1.04395 1.05853 1.06336 1.06482 1.07090 1.08234 1.09667 1.10504 1.12073 1.13793 1.17179 1.22549 1.23986 1.24141 1.24882 1.26961 1.27253 1.27488 1.28516 1.30968 1.31258 1.32204 1.32882 1.34051 1.35167 1.35686 1.37963 1.38623 1.38784 1.40287 1.40828 1.40927 1.42384 1.43676 1.45334 1.45664 1.46676 1.48341 1.48904 1.49208 1.51969 1.53446 1.54006 1.55923 1.56687 1.57519 1.60160 1.60356 1.62544 1.64509 1.65759 1.67272 1.69220 1.70423 1.71071 1.73475 1.74095 1.77737 1.77977 1.81398 1.83846 1.87831 1.95964 1.99892 2.00280 2.00764 2.01686 2.02265 2.08648 2.09520 2.13451 2.20206 2.20617 2.23048 2.23894 2.25251 2.27255 2.27831 2.31337 2.32666 2.35782 2.36991 2.38656 2.40844 2.42194 2.47620 2.48216 2.51000 2.52327 2.61363 2.63836 2.65610 2.66956 2.67451 2.72149 2.74197 2.75900 2.78489 2.82846 2.86400 2.88526 3.04444 3.06924 3.09229 3.10020 3.10634 3.11196 3.12105 3.12624 3.13631 3.14308 3.16200 3.16933 3.17695 3.21247 3.25137 3.27636 3.28519 3.29343 3.29860 3.30311 3.32007 3.32650 3.34300 3.45642 3.63131 3.64974 3.68214 3.68937 3.70138 3.71276 3.73523 3.78231 3.79224 3.79850 3.80695 3.81591 3.83206 3.84126 3.87660 3.88092 3.88641 3.89191 3.89352 3.90255 3.91128 3.92301 3.92827 3.95265 3.97040 4.07992 4.23535 4.25448 4.38494 4.65106 4.66503 4.95673 4.96042 4.98119 5.00037 5.00586 5.01016 5.05187 5.09458 5.32724 5.36226 5.36954 5.38790 5.40900 5.43827 5.44813 5.54022 5.62218 5.62519 5.63319 5.64559 5.66001 5.68362 5.69522 5.81869 6.30873 6.33587 6.37134 6.42787 6.43770 6.46781 6.50405 6.64192 6.69709 14.54622 49.86690 49.87516 49.87729 49.87908 49.91068 49.92128 49.93577 49.95929 66.82591 66.84209 66.85209 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 0.888804 -0.342700 -0.376965 -0.398672 -0.879324 0.539982 0.550056 0.412242 0.259360 -0.758613 0.429415 -0.654277 0.351081 0.411175 0.327090 -0.751018 0.301081 -0.564955 0.283588 -0.676976 0.326690 0.295301 -0.565893 0.275331 0.323024 -0.672723 0.276815 0.391079 -0.00000 1.95051802e+00 1.07913736e+00 -5.14130253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9577 2.7429 -1.3068 5.8147 -66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890 3.2897 9.0132 -12.3029 -3.6905 6.7537 1.0890 89.6958 67.4483 -14.8447 50.3255 -15.5607 -20.7283 -24.5448 -8.4562 6.4398 -4.2659 -1780.3949 -1045.4707 -527.2255 -52.7604 80.7305 -18.5077 49.0688 51.4680 -3.0296 -383.2737 -388.2860 -324.2537 -28.1209 -9.0474 0.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5144022 2.582E-9 3.545E-5 5.0646544,2.6804658,-7.7451203,-3.5992791,1.4378386,6.2641034 C01 [X(B1F3H16O8)] 1.5429914 1.6585138 -0.3192138 -0.000074087 -0.000180609 0.000029516 0.000090454 0.000083972 0.000004365 -0.000018309 0.000008111 -0.000012712 -0.000004535 0.000054211 -0.000035469 -0.000030380 -0.000001011 -0.000049707 0.000055925 0.000019343 0.000007214 0.000035234 -0.000011426 0.000032187 -0.000015950 -0.000005300 0.000033969 0.000003904 -0.000016804 -0.000015667 0.000000750 -0.000032443 0.000006439 -0.000011101 0.000019373 -0.000002324 -0.000053433 0.000040594 0.000032013 0.000049455 -0.000011433 -0.000030993 0.000002180 0.000034381 -0.000010262 -0.000021309 -0.000023013 0.000000354 -0.000030984 0.000043029 0.000047361 0.000009891 -0.000011182 -0.000023750 0.000002553 -0.000007467 0.000017535 -0.000000440 0.000016723 -0.000002195 -0.000000716 -0.000029375 -0.000051307 -0.000006865 0.000002981 0.000002405 -0.000017659 0.000022902 0.000057695 0.000014284 -0.000026336 -0.000055680 0.000000987 0.000015793 0.000010938 -0.000001816 0.000028920 0.000031880 -0.000009133 -0.000017411 -0.000008627 0.000003378 -0.000010988 0.000005699 0.000027723 -0.000005533 -0.000020879 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:-.2284,-1.4743,-.3237;-1.3322,-2.3141,-.4286;.9825,-2.1636,-.5249;-.3368,-.4261,-1.2691;-.2029,-.9046,1.0612;.6442,-.4059,1.2975;-1.0512,-.3131,1.2978;1.5183,2.4242,-.5409;-3.8167,-.356,-1.2732;-2.1973,.4969,1.5241;-1.9782,1.4348,1.3294;1.9732,.4242,1.5698;1.8486,1.361,1.3266;-2.8763,.2029,.8791;2.6572,.0882,.9651;1.391,2.89,.3336;1.9249,3.6901,.303;-3.6841,-.7625,-.4113;-3.0238,-1.4601,-.5541;3.2739,-.7305,-.6752;4.1154,-1.1564,-.8651;2.5858,-1.4215,-.7214;1.7188,1.3832,-1.8128;.9178,.8351,-1.8523;2.4244,.7442,-1.6129;-1.3191,3.025,1.001;-1.4642,3.7304,1.6377;-.3706,3.0552,.7618; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 8h2O-BF3/ CONF12 gas 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:-.2284,-1.4743,-.3237;-1.3322,-2.3141,-.4286;.9825,-2.1636,-.5249;-.3368,-.4261,-1.2691;-.2029,-.9046,1.0612;.6442,-.4059,1.2975;-1.0512,-.3131,1.2978;1.5183,2.4242,-.5409;-3.8167,-.356,-1.2732;-2.1973,.4969,1.5241;-1.9782,1.4348,1.3294;1.9732,.4242,1.5698;1.8486,1.361,1.3266;-2.8763,.2029,.8791;2.6572,.0882,.9651;1.391,2.89,.3336;1.9249,3.6901,.303;-3.6841,-.7625,-.4113;-3.0238,-1.4601,-.5541;3.2739,-.7305,-.6752;4.1154,-1.1564,-.8651;2.5858,-1.4215,-.7214;1.7188,1.3832,-1.8128;.9178,.8351,-1.8523;2.4244,.7442,-1.6129;-1.3191,3.025,1.001;-1.4642,3.7304,1.6377;-.3706,3.0552,.7618; Optimization 8h2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/gas/CONF12/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 3 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 21 22 25 24 25 27 28 1.391 1.4078 1.4157 1.4977 1.7776 1.0111 1.0609 1.5904 1.4215 0.999 1.6557 0.9622 0.9827 0.9817 1.7523 0.9759 0.9728 1.8797 1.8027 0.9624 1.8203 0.9711 0.9621 0.9762 1.9432 0.9713 0.9727 0.9614 0.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 8 13 13 17 9 9 14 21 21 22 3 8 8 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 25 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 13 15 15 16 18 13 17 28 17 28 28 14 19 19 22 25 25 20 24 25 25 23 27 28 28 112.1003 109.6251 108.2343 109.4486 107.6832 109.703 125.9591 114.7136 113.8723 110.0447 109.4243 106.4065 108.0456 110.5875 107.5095 105.4561 160.6679 160.1712 92.9908 106.8056 111.81 123.9148 100.6674 117.9666 118.4707 105.3904 100.6788 107.0923 128.5399 101.8998 157.8174 106.6339 110.0608 103.6395 156.185 119.0139 115.9979 106.588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 16 5 5 16 10 16 6 7 8 11 28 6 7 8 11 28 12 10 23 26 26 12 10 23 26 26 22 8 1 4 1 22 8 1 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.123 170.1913 174.934 173.3032 176.409 176.6903 185.8823 187.8625 177.9679 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 14 14 19 13 13 17 17 28 28 7 11 6 15 12 12 12 10 10 8 8 13 13 17 17 21 25 21 22 8 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 14 16 16 16 16 16 16 10 10 12 12 13 13 13 14 14 16 16 16 16 16 16 20 20 20 20 23 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 26 26 26 26 18 23 23 23 23 23 23 14 14 13 13 16 16 16 18 18 26 26 26 26 26 26 22 22 25 25 25 25 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 27 28 27 28 9 24 25 24 25 24 25 18 18 16 16 8 17 28 9 19 11 27 11 27 11 27 3 3 23 23 20 20 169.9983 48.1401 -71.0596 169.9539 -62.0002 48.568 176.6139 -70.4693 57.5766 17.9383 -94.1068 21.5445 35.1295 150.7808 90.1368 -23.6571 -38.2239 -152.0177 -128.7766 -1.5805 116.8576 -115.9463 -114.1726 76.8046 -32.8687 -157.9103 92.4164 -23.2006 -132.8739 6.0316 123.4536 -49.5357 66.3966 -26.8307 -139.4125 86.0255 -111.4459 2.7268 66.9228 -158.9558 -29.6101 104.5113 -167.548 -33.4266 168.6312 -54.4015 175.2218 51.7259 65.9809 -47.7349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00044 0.00054 0.00064 0.00107 0.00150 0.00218 0.00272 0.00408 0.00466 0.00491 0.00604 0.00643 0.00660 0.00847 0.00873 0.00927 0.01023 0.01118 0.01202 0.01254 0.01314 0.01440 0.01537 0.01565 0.01686 0.01794 0.01868 0.01938 0.02171 0.02209 0.02383 0.02506 0.02553 0.02774 0.03020 0.03193 0.03425 0.03706 0.04299 0.04854 0.05345 0.05529 0.06337 0.06930 0.06994 0.07299 0.07907 0.08321 0.08771 0.08995 0.10354 0.11037 0.13490 0.15734 0.19077 0.23339 0.26214 0.26595 0.28037 0.33481 0.36575 0.39267 0.42578 0.45609 0.46415 0.47371 0.47776 0.48474 0.49239 0.49710 0.49860 0.50180 0.53887 0.53976 0.54109 0.54227 0.62051 Angle between quadratic step and forces= 77.39 degrees. 1 2 3 0.00225975 0.00000792 0.00000000 0.00000770 0.00000122 0.00000122 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.62853 2.66034 2.67530 2.83017 3.35914 1.91064 2.00488 3.00547 2.68625 1.88781 3.12887 1.81824 1.85700 1.85508 3.31146 1.84410 1.83835 3.55215 3.40652 1.81858 3.43995 1.83514 1.81813 1.84474 3.67207 1.83555 1.83814 1.81673 1.84955 1.95652 1.91332 1.88904 1.91024 1.87943 1.91468 2.19840 2.00213 1.98745 1.92064 1.90981 1.85714 1.88575 1.93012 1.87639 1.84056 2.80418 2.79551 1.62300 1.86411 1.95145 2.16272 1.75698 2.05891 2.06770 1.83941 1.75718 1.86911 2.24344 1.77849 2.75443 1.86111 1.92092 1.80885 2.72594 2.07718 2.02455 1.86031 3.10947 3.10883 2.97040 3.05317 3.02471 3.07892 3.08383 3.24426 3.27882 3.10613 2.96703 0.84020 -1.24022 2.96625 -1.08211 0.84767 3.08249 -1.22992 1.00490 0.31308 -1.64247 0.37602 0.61313 2.63162 1.57318 -0.41289 -0.66713 -2.65321 -2.24758 -0.02758 2.03955 -2.02364 -1.99269 1.34049 -0.57367 -2.75605 1.61297 -0.40493 -2.31909 0.10527 2.15467 -0.86456 1.15884 -0.46828 -2.43321 1.50143 -1.94510 0.04759 1.16802 -2.77430 -0.51679 1.82407 -2.92426 -0.58340 2.94317 -0.94949 3.05820 0.90279 1.15158 -0.83313 -0.00012 -0.00004 0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00003 0.00025 0.00006 -0.00260 0.00021 -0.00027 -0.00082 0.00060 -0.00004 0.00072 -0.00001 0.00008 -0.00008 -0.00076 -0.00002 0.00000 -0.00023 0.00062 0.00001 -0.00150 -0.00003 -0.00002 0.00006 -0.00036 -0.00003 0.00001 0.00002 0.00008 0.00003 0.00017 0.00007 -0.00008 0.00001 -0.00021 -0.00278 0.00081 0.00012 -0.00042 -0.00028 0.00083 -0.00009 0.00173 -0.00146 0.00000 0.00052 -0.00101 -0.00129 -0.00040 -0.00095 0.00117 -0.00042 0.00117 0.00310 0.00003 -0.00057 -0.00004 -0.00021 0.00112 0.00349 0.00004 -0.00073 -0.00016 0.00086 -0.00270 0.00057 -0.00027 0.00072 -0.00066 0.00132 0.00056 0.00077 0.00108 -0.00012 0.00082 0.00029 -0.00059 0.00154 0.00136 0.00165 0.00184 0.00209 0.00175 0.00201 0.00197 0.00222 -0.00379 -0.00172 -0.00164 -0.00115 -0.00107 -0.00143 -0.00178 -0.00238 -0.00273 0.00458 0.00182 0.00356 0.00080 -0.00104 0.00103 0.00129 0.00161 0.00187 0.00187 0.00213 0.00606 0.00612 0.00941 0.00855 -0.00703 -0.00597 -0.00835 -0.00830 -0.00726 -0.00274 -0.00674 -0.00104 -0.00505 -0.00315 -0.00715 0.00364 0.00412 -0.00551 -0.00651 0.00408 0.00442 -0.00051 -0.00003 0.00025 0.00006 -0.00260 0.00020 -0.00027 -0.00082 0.00060 -0.00004 0.00073 -0.00001 0.00008 -0.00008 -0.00076 -0.00002 0.00000 -0.00023 0.00062 0.00001 -0.00150 -0.00003 -0.00002 0.00007 -0.00036 -0.00003 0.00001 0.00002 0.00008 0.00003 0.00017 0.00007 -0.00009 0.00001 -0.00021 -0.00278 0.00081 0.00012 -0.00042 -0.00028 0.00083 -0.00009 0.00173 -0.00146 0.00000 0.00051 -0.00101 -0.00129 -0.00039 -0.00095 0.00117 -0.00042 0.00117 0.00310 0.00002 -0.00057 -0.00004 -0.00021 0.00112 0.00349 0.00004 -0.00073 -0.00016 0.00086 -0.00270 0.00056 -0.00027 0.00071 -0.00067 0.00132 0.00056 0.00077 0.00108 -0.00012 0.00082 0.00029 -0.00059 0.00154 0.00136 0.00165 0.00184 0.00209 0.00175 0.00200 0.00196 0.00222 -0.00379 -0.00172 -0.00164 -0.00115 -0.00107 -0.00143 -0.00178 -0.00238 -0.00273 0.00458 0.00182 0.00356 0.00080 -0.00104 0.00103 0.00129 0.00161 0.00187 0.00187 0.00214 0.00606 0.00612 0.00941 0.00855 -0.00703 -0.00596 -0.00835 -0.00830 -0.00726 -0.00274 -0.00674 -0.00104 -0.00505 -0.00315 -0.00715 0.00364 0.00412 -0.00551 -0.00651 0.00408 0.00442 2.62802 2.66031 2.67555 2.83023 3.35654 1.91085 2.00461 3.00465 2.68686 1.88776 3.12959 1.81823 1.85708 1.85500 3.31070 1.84409 1.83835 3.55191 3.40714 1.81858 3.43845 1.83511 1.81811 1.84480 3.67171 1.83553 1.83815 1.81675 1.84963 1.95655 1.91349 1.88911 1.91015 1.87944 1.91447 2.19562 2.00294 1.98756 1.92022 1.90954 1.85798 1.88566 1.93184 1.87494 1.84056 2.80470 2.79451 1.62171 1.86371 1.95050 2.16389 1.75655 2.06007 2.07080 1.83943 1.75661 1.86907 2.24324 1.77961 2.75792 1.86116 1.92019 1.80869 2.72680 2.07448 2.02511 1.86004 3.11018 3.10817 2.97172 3.05373 3.02548 3.08000 3.08370 3.24507 3.27911 3.10554 2.96857 0.84156 -1.23857 2.96809 -1.08002 0.84942 3.08450 -1.22796 1.00712 0.30930 -1.64420 0.37438 0.61197 2.63055 1.57175 -0.41468 -0.66951 -2.65594 -2.24300 -0.02577 2.04311 -2.02284 -1.99373 1.34152 -0.57237 -2.75445 1.61484 -0.40305 -2.31695 0.11133 2.16079 -0.85515 1.16739 -0.47531 -2.43917 1.49308 -1.95339 0.04034 1.16529 -2.78104 -0.51783 1.81902 -2.92741 -0.59055 2.94681 -0.94536 3.05269 0.89627 1.15567 -0.82871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.009183 0.002263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.825271e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.3416726290 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) -0.0296685603 0.000000 1.390956 0.000000 1.407793 2.321657 0.000000 1.415707 2.293849 2.305061 0.000000 1.497662 2.341243 2.346432 2.382620 0.000000 2.128710 3.244591 2.554464 2.747784 1.011069 0.000000 2.157466 2.657704 3.298881 2.666796 1.060937 1.697993 0.000000 4.277467 5.530828 4.619002 3.477951 4.075612 3.486171 4.180481 0.000000 3.876603 3.274150 5.182632 3.480529 4.337022 5.148867 3.776179 6.060342 0.000000 3.343131 3.530321 4.624674 3.480654 2.481146 2.990026 1.421504 4.667386 3.342924 0.000000 3.775888 4.190723 5.015215 3.592868 2.948998 3.204058 1.978747 4.086823 3.655207 0.982684 0.000000 3.469426 4.734796 3.473617 3.757487 2.600029 1.590426 3.124913 2.943158 6.497270 4.171365 4.085657 0.000000 3.882856 5.167705 4.074449 3.835047 3.067950 2.138517 3.348505 2.174224 6.465475 4.141788 3.827434 0.975858 0.000000 3.357306 3.229531 4.739456 3.385140 2.899522 3.597235 1.942327 5.124777 2.414331 0.981668 1.589653 4.903511 4.885307 0.000000 3.525531 4.861027 3.177332 3.771026 3.029078 2.099239 3.744919 3.003704 6.864318 4.903611 4.840734 0.972814 1.550695 5.535420 0.000000 4.701273 5.922848 5.142254 4.068258 4.179649 3.514230 4.141780 0.998984 6.343367 4.474385 3.802686 2.819121 1.879715 5.072293 3.138831 0.000000 5.630331 6.869857 5.986557 4.952793 5.119968 4.405240 5.086535 1.574801 7.198707 5.355392 4.623185 3.503275 2.545208 5.961907 3.734697 0.962350 0.000000 3.529368 2.817656 4.873761 3.471764 3.782482 4.667087 3.170940 6.102221 0.962172 2.746379 3.281501 6.110528 6.175782 1.802651 6.544525 6.297026 7.197028 0.000000 2.804919 1.899075 4.067721 2.966460 3.297733 4.241962 2.938705 5.976498 1.537789 2.971862 3.608491 5.747332 5.935971 2.200316 6.081057 6.261134 7.193663 0.971114 0.000000 3.597577 4.876961 2.706730 3.671878 3.890132 3.303350 4.772152 3.612844 7.125570 6.023022 6.024186 2.839922 3.227002 6.411882 1.934244 4.203741 4.724239 6.963066 6.340931 0.000000 4.388963 5.586410 3.308355 4.529828 4.735181 4.158094 5.664258 4.435215 7.982826 6.949240 6.975820 3.607814 4.034857 7.333142 2.650538 5.023260 5.445295 7.822670 7.152444 0.962113 0.000000 2.842639 4.029089 1.777579 3.135699 3.349831 2.979461 4.305056 3.995185 6.513943 5.621387 5.761390 3.005220 3.532739 5.919049 2.264643 4.596691 5.254910 6.312076 5.612217 0.976193 1.559071 0.000000 3.764864 4.989463 3.844518 2.791914 4.145663 3.745585 4.497321 1.655726 5.827252 5.220690 4.852086 3.525083 3.142162 5.454713 3.205374 2.642865 3.136978 5.979905 5.671001 2.860154 3.618260 3.131964 0.000000 2.997302 4.123981 3.279952 1.872169 3.573659 3.396522 3.888280 2.146081 4.916255 4.606365 4.343906 3.604660 3.353897 4.717610 3.394296 3.037251 3.716282 5.080041 4.742309 3.063936 3.894249 3.025417 0.971334 0.000000 3.690694 4.986811 3.423159 3.018665 4.095367 3.600327 4.655106 2.189167 6.346386 5.591216 5.340050 3.230415 3.058252 5.882224 2.670360 3.075896 3.549387 6.405302 5.971817 1.943177 2.651658 2.347591 0.972703 1.528150 0.000000 4.815387 5.527173 5.877653 4.245914 4.085515 3.963993 3.361936 3.284709 4.779178 2.726906 1.752349 4.234029 3.592900 3.225457 4.943378 2.794343 3.384305 4.683208 5.043783 6.165140 7.106375 6.163252 4.454336 4.235662 5.103709 0.000000 5.697727 6.389367 6.738184 5.195904 4.838132 4.655143 4.078791 3.917684 5.541365 3.317562 2.372586 4.769885 4.084778 3.874656 5.541157 3.249519 3.642743 5.414141 5.846199 6.906491 7.828041 6.964939 5.248502 5.122291 5.882630 0.961374 0.000000 4.659933 5.583138 5.542740 4.030493 3.974696 3.646345 3.477966 2.379679 5.258624 3.234672 2.352072 3.615013 2.848465 3.798439 4.244019 1.820344 2.425452 5.189463 5.399903 5.447800 6.364626 5.565996 3.713335 3.663640 4.334880 0.978739 1.555449 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:-.6391,-1.4658,.0645;-1.9139,-2.0205,.0206;.3568,-2.4417,.2585;-.3839,-.7647,-1.1387;-.5798,-.5186,1.2231;.3465,-.1794,1.4448;-1.2566,.2949,1.1477;2.0955,1.6662,-.9402;-3.7059,.0963,-1.7196;-2.1601,1.3752,.9544;-1.6833,2.1308,.5454;1.8207,.3664,1.686;1.9713,1.1849,1.1764;-2.836,1.0605,.3157;2.439,-.2871,1.3156;2.0235,2.3951,-.2609;2.752,3.002,-.4257;-3.7598,-.0436,-.7692;-3.2997,-.883,-.6057;2.9514,-1.6902,.0868;3.6619,-2.3348,.1595;2.1105,-2.1846,.124;2.1179,.267,-1.8251;1.2062,-.0677,-1.8393;2.6082,-.423,-1.3459;-.5989,3.3466,-.1001;-.604,4.2276,.2848;.3401,3.0834,-.1832; 0.6111463 0.5063284 0.3501206 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= 2.00D-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 -936.514402227832 -936.514402228 1 9.336451748740e+02 -4.113703727977e+03 1.297232146806e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.29% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.00D+01 1.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.62D+00 2.52D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.35D-02 1.96D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.45D-04 1.27D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.78D-07 3.53D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.18D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.86D-13 3.57D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.74D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 9.98D-16 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.883 -1.511 87.793 1.379 0.200 73.676 103.195 -1.172 102.391 1.312 -0.580 90.794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7161.500S Fri May 5 10:40:32 2023 -24.65989 -24.65348 -24.65197 -19.16854 -19.16588 -19.15791 -19.14304 -19.14289 -19.13936 -19.13816 -19.13171 -6.87529 -1.21340 -1.17251 -1.16626 -1.06852 -1.05844 -1.05025 -1.03587 -1.03033 -1.02901 -1.02376 -1.01392 -0.60207 -0.59088 -0.58453 -0.57344 -0.55831 -0.55661 -0.55390 -0.55164 -0.54484 -0.53210 -0.51440 -0.50740 -0.45834 -0.44877 -0.44187 -0.43753 -0.42882 -0.42169 -0.41523 -0.40949 -0.40483 -0.40182 -0.38975 -0.38529 -0.37955 -0.37133 -0.36222 -0.35585 -0.34172 -0.33942 -0.33688 -0.33466 -0.32547 -0.02061 -0.00002 0.01036 0.03389 0.04291 0.05098 0.06051 0.08097 0.08355 0.09467 0.09882 0.10611 0.12223 0.12814 0.13074 0.13582 0.14414 0.15070 0.15791 0.16034 0.16279 0.16596 0.17171 0.18459 0.18930 0.19452 0.19571 0.19673 0.20886 0.21340 0.21684 0.22588 0.22900 0.23398 0.23646 0.24475 0.25019 0.25370 0.26233 0.26433 0.27414 0.27703 0.28051 0.28801 0.29249 0.29650 0.29907 0.30443 0.30979 0.31476 0.32978 0.34315 0.35054 0.35393 0.36724 0.37100 0.38103 0.38968 0.39433 0.41410 0.42814 0.43991 0.45796 0.46745 0.47719 0.48290 0.49448 0.51439 0.51908 0.52226 0.53112 0.53492 0.54484 0.54820 0.55850 0.56846 0.58011 0.58723 0.59489 0.61413 0.62137 0.62789 0.64387 0.64871 0.66056 0.68003 0.69202 0.77566 0.91481 0.93150 0.93739 0.95231 0.95373 0.96303 0.96878 0.98053 0.99067 0.99548 1.00627 1.01894 1.01999 1.03096 1.04016 1.04395 1.05853 1.06336 1.06482 1.07090 1.08234 1.09667 1.10504 1.12073 1.13793 1.17179 1.22549 1.23986 1.24141 1.24882 1.26961 1.27253 1.27488 1.28516 1.30968 1.31258 1.32204 1.32882 1.34051 1.35167 1.35686 1.37963 1.38623 1.38784 1.40287 1.40828 1.40927 1.42384 1.43676 1.45334 1.45664 1.46676 1.48341 1.48904 1.49208 1.51969 1.53446 1.54006 1.55923 1.56687 1.57519 1.60160 1.60356 1.62544 1.64509 1.65759 1.67272 1.69220 1.70423 1.71071 1.73475 1.74095 1.77737 1.77977 1.81398 1.83846 1.87831 1.95964 1.99892 2.00280 2.00764 2.01686 2.02265 2.08648 2.09520 2.13451 2.20206 2.20617 2.23048 2.23894 2.25251 2.27255 2.27831 2.31337 2.32666 2.35782 2.36991 2.38656 2.40844 2.42194 2.47620 2.48216 2.51000 2.52327 2.61363 2.63836 2.65610 2.66956 2.67451 2.72149 2.74197 2.75900 2.78489 2.82846 2.86400 2.88526 3.04444 3.06924 3.09229 3.10020 3.10634 3.11196 3.12105 3.12624 3.13631 3.14308 3.16200 3.16933 3.17695 3.21247 3.25137 3.27636 3.28519 3.29343 3.29860 3.30311 3.32007 3.32650 3.34300 3.45642 3.63131 3.64974 3.68214 3.68936 3.70138 3.71276 3.73523 3.78231 3.79224 3.79850 3.80695 3.81591 3.83206 3.84126 3.87660 3.88092 3.88641 3.89191 3.89352 3.90255 3.91128 3.92301 3.92827 3.95265 3.97040 4.07992 4.23535 4.25448 4.38494 4.65106 4.66503 4.95673 4.96042 4.98119 5.00037 5.00586 5.01016 5.05187 5.09458 5.32724 5.36226 5.36954 5.38790 5.40900 5.43827 5.44813 5.54022 5.62218 5.62519 5.63318 5.64559 5.66001 5.68362 5.69522 5.81869 6.30874 6.33587 6.37134 6.42787 6.43770 6.46781 6.50405 6.64192 6.69709 14.54622 49.86690 49.87516 49.87729 49.87908 49.91068 49.92128 49.93577 49.95929 66.82591 66.84209 66.85209 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 0.888804 -0.342700 -0.376965 -0.398672 -0.879325 0.539982 0.550056 0.412242 0.259360 -0.758613 0.429415 -0.654277 0.351081 0.411175 0.327091 -0.751018 0.301081 -0.564955 0.283588 -0.676976 0.326689 0.295301 -0.565893 0.275331 0.323024 -0.672723 0.276815 0.391079 -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 0.888804 -0.342700 -0.376965 -0.398672 0.210714 0.081977 0.023894 -0.037694 -0.022006 -0.054985 0.032463 -0.004829 0.00000 1.95051821e+00 1.07913720e+00 -5.14130863e-01 9.08831708e+01 -1.51098499e+00 8.77934043e+01 1.37874309e+00 2.00482109e-01 7.36756389e+01 -2.6651 -0.0005 0.0003 0.0008 3.6592 4.6018 25.8898 40.1346 47.4377 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 25.8830 40.1326 47.4368 60.2498 67.3030 80.8789 87.7653 98.1688 110.2875 142.7736 160.8285 162.8550 183.9656 196.4549 203.2537 206.1230 215.2325 216.5297 228.0673 256.9494 269.1734 290.5854 298.1425 315.2218 359.8763 361.4470 378.4231 384.4369 414.1848 431.3057 481.9510 500.0198 504.3087 508.4280 516.5913 544.6077 585.1988 630.2536 659.6430 668.8478 697.9014 713.9273 740.1365 746.7721 800.7673 863.0898 889.3385 960.7380 1013.6672 1035.0105 1044.9428 1090.8913 1225.2215 1368.9598 1629.2749 1639.8199 1658.1574 1671.0793 1686.7365 1693.1693 1720.0908 1810.7063 2156.2993 2946.5534 3159.3790 3462.5405 3500.6395 3553.9920 3605.3559 3614.4558 3663.4456 3694.9134 3711.2060 3734.8495 3872.0224 3883.0271 3884.3981 3887.3479 5.6570 5.6374 4.6973 8.9846 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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 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:-.2284,-1.4743,-.3237;-1.3322,-2.3141,-.4286;.9825,-2.1636,-.5249;-.3368,-.4261,-1.2691;-.2029,-.9046,1.0612;.6442,-.4059,1.2975;-1.0512,-.3131,1.2978;1.5183,2.4242,-.5409;-3.8167,-.356,-1.2732;-2.1973,.4969,1.5241;-1.9782,1.4348,1.3294;1.9732,.4242,1.5698;1.8486,1.361,1.3266;-2.8763,.2029,.8791;2.6572,.0882,.9651;1.391,2.89,.3336;1.9249,3.6901,.303;-3.6841,-.7625,-.4113;-3.0238,-1.4601,-.5541;3.2739,-.7305,-.6752;4.1154,-1.1564,-.8651;2.5858,-1.4215,-.7214;1.7188,1.3832,-1.8128;.9178,.8351,-1.8523;2.4244,.7442,-1.6129;-1.3191,3.025,1.001;-1.4642,3.7304,1.6377;-.3706,3.0552,.7618; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 946.3416726290 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) -0.0296685603 0.000000 1.390956 0.000000 1.407793 2.321657 0.000000 1.415707 2.293849 2.305061 0.000000 1.497662 2.341243 2.346432 2.382620 0.000000 2.128710 3.244591 2.554464 2.747784 1.011069 0.000000 2.157466 2.657704 3.298881 2.666796 1.060937 1.697993 0.000000 4.277467 5.530828 4.619002 3.477951 4.075612 3.486171 4.180481 0.000000 3.876603 3.274150 5.182632 3.480529 4.337022 5.148867 3.776179 6.060342 0.000000 3.343131 3.530321 4.624674 3.480654 2.481146 2.990026 1.421504 4.667386 3.342924 0.000000 3.775888 4.190723 5.015215 3.592868 2.948998 3.204058 1.978747 4.086823 3.655207 0.982684 0.000000 3.469426 4.734796 3.473617 3.757487 2.600029 1.590426 3.124913 2.943158 6.497270 4.171365 4.085657 0.000000 3.882856 5.167705 4.074449 3.835047 3.067950 2.138517 3.348505 2.174224 6.465475 4.141788 3.827434 0.975858 0.000000 3.357306 3.229531 4.739456 3.385140 2.899522 3.597235 1.942327 5.124777 2.414331 0.981668 1.589653 4.903511 4.885307 0.000000 3.525531 4.861027 3.177332 3.771026 3.029078 2.099239 3.744919 3.003704 6.864318 4.903611 4.840734 0.972814 1.550695 5.535420 0.000000 4.701273 5.922848 5.142254 4.068258 4.179649 3.514230 4.141780 0.998984 6.343367 4.474385 3.802686 2.819121 1.879715 5.072293 3.138831 0.000000 5.630331 6.869857 5.986557 4.952793 5.119968 4.405240 5.086535 1.574801 7.198707 5.355392 4.623185 3.503275 2.545208 5.961907 3.734697 0.962350 0.000000 3.529368 2.817656 4.873761 3.471764 3.782482 4.667087 3.170940 6.102221 0.962172 2.746379 3.281501 6.110528 6.175782 1.802651 6.544525 6.297026 7.197028 0.000000 2.804919 1.899075 4.067721 2.966460 3.297733 4.241962 2.938705 5.976498 1.537789 2.971862 3.608491 5.747332 5.935971 2.200316 6.081057 6.261134 7.193663 0.971114 0.000000 3.597577 4.876961 2.706730 3.671878 3.890132 3.303350 4.772152 3.612844 7.125570 6.023022 6.024186 2.839922 3.227002 6.411882 1.934244 4.203741 4.724239 6.963066 6.340931 0.000000 4.388963 5.586410 3.308355 4.529828 4.735181 4.158094 5.664258 4.435215 7.982826 6.949240 6.975820 3.607814 4.034857 7.333142 2.650538 5.023260 5.445295 7.822670 7.152444 0.962113 0.000000 2.842639 4.029089 1.777579 3.135699 3.349831 2.979461 4.305056 3.995185 6.513943 5.621387 5.761390 3.005220 3.532739 5.919049 2.264643 4.596691 5.254910 6.312076 5.612217 0.976193 1.559071 0.000000 3.764864 4.989463 3.844518 2.791914 4.145663 3.745585 4.497321 1.655726 5.827252 5.220690 4.852086 3.525083 3.142162 5.454713 3.205374 2.642865 3.136978 5.979905 5.671001 2.860154 3.618260 3.131964 0.000000 2.997302 4.123981 3.279952 1.872169 3.573659 3.396522 3.888280 2.146081 4.916255 4.606365 4.343906 3.604660 3.353897 4.717610 3.394296 3.037251 3.716282 5.080041 4.742309 3.063936 3.894249 3.025417 0.971334 0.000000 3.690694 4.986811 3.423159 3.018665 4.095367 3.600327 4.655106 2.189167 6.346386 5.591216 5.340050 3.230415 3.058252 5.882224 2.670360 3.075896 3.549387 6.405302 5.971817 1.943177 2.651658 2.347591 0.972703 1.528150 0.000000 4.815387 5.527173 5.877653 4.245914 4.085515 3.963993 3.361936 3.284709 4.779178 2.726906 1.752349 4.234029 3.592900 3.225457 4.943378 2.794343 3.384305 4.683208 5.043783 6.165140 7.106375 6.163252 4.454336 4.235662 5.103709 0.000000 5.697727 6.389367 6.738184 5.195904 4.838132 4.655143 4.078791 3.917684 5.541365 3.317562 2.372586 4.769885 4.084778 3.874656 5.541157 3.249519 3.642743 5.414141 5.846199 6.906491 7.828041 6.964939 5.248502 5.122291 5.882630 0.961374 0.000000 4.659933 5.583138 5.542740 4.030493 3.974696 3.646345 3.477966 2.379679 5.258624 3.234672 2.352072 3.615013 2.848465 3.798439 4.244019 1.820344 2.425452 5.189463 5.399903 5.447800 6.364626 5.565996 3.713335 3.663640 4.334880 0.978739 1.555449 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:-.6391,-1.4658,.0645;-1.9139,-2.0205,.0206;.3568,-2.4417,.2585;-.3839,-.7647,-1.1387;-.5798,-.5186,1.2231;.3465,-.1794,1.4448;-1.2566,.2949,1.1477;2.0955,1.6662,-.9402;-3.7059,.0963,-1.7196;-2.1601,1.3752,.9544;-1.6833,2.1308,.5454;1.8207,.3664,1.686;1.9713,1.1849,1.1764;-2.836,1.0605,.3157;2.439,-.2871,1.3156;2.0235,2.3951,-.2609;2.752,3.002,-.4257;-3.7598,-.0436,-.7692;-3.2997,-.883,-.6057;2.9514,-1.6902,.0868;3.6619,-2.3348,.1595;2.1105,-2.1846,.124;2.1179,.267,-1.8251;1.2062,-.0677,-1.8393;2.6082,-.423,-1.3459;-.5989,3.3466,-.1001;-.604,4.2276,.2848;.3401,3.0834,-.1832; 0.6111463 0.5063284 0.3501206 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= 2.00D-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 -936.514402227878 -936.514402228 1 9.336451712438e+02 -4.113703726634e+03 1.297232149093e+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. PT72.700S Fri May 5 10:40:41 2023 -24.65989 -24.65348 -24.65197 -19.16854 -19.16588 -19.15791 -19.14304 -19.14289 -19.13936 -19.13816 -19.13171 -6.87529 -1.21340 -1.17251 -1.16626 -1.06852 -1.05844 -1.05025 -1.03587 -1.03033 -1.02901 -1.02376 -1.01392 -0.60207 -0.59087 -0.58453 -0.57344 -0.55831 -0.55661 -0.55390 -0.55164 -0.54484 -0.53210 -0.51440 -0.50740 -0.45834 -0.44877 -0.44187 -0.43753 -0.42882 -0.42169 -0.41523 -0.40949 -0.40483 -0.40182 -0.38975 -0.38529 -0.37955 -0.37133 -0.36222 -0.35585 -0.34172 -0.33942 -0.33688 -0.33466 -0.32547 -0.02061 -0.00002 0.01036 0.03389 0.04291 0.05098 0.06051 0.08097 0.08355 0.09467 0.09882 0.10611 0.12223 0.12814 0.13074 0.13582 0.14414 0.15070 0.15791 0.16034 0.16279 0.16596 0.17171 0.18459 0.18930 0.19452 0.19571 0.19673 0.20886 0.21340 0.21684 0.22588 0.22900 0.23398 0.23646 0.24475 0.25019 0.25370 0.26233 0.26433 0.27414 0.27703 0.28051 0.28801 0.29249 0.29650 0.29907 0.30443 0.30979 0.31476 0.32978 0.34315 0.35054 0.35393 0.36724 0.37100 0.38103 0.38968 0.39433 0.41410 0.42814 0.43991 0.45796 0.46745 0.47719 0.48290 0.49448 0.51439 0.51908 0.52226 0.53112 0.53492 0.54484 0.54820 0.55850 0.56846 0.58011 0.58723 0.59489 0.61413 0.62137 0.62789 0.64387 0.64871 0.66056 0.68003 0.69202 0.77566 0.91481 0.93150 0.93739 0.95231 0.95373 0.96303 0.96878 0.98053 0.99067 0.99548 1.00627 1.01894 1.01999 1.03096 1.04016 1.04395 1.05853 1.06336 1.06482 1.07090 1.08234 1.09667 1.10504 1.12073 1.13793 1.17179 1.22549 1.23986 1.24141 1.24882 1.26961 1.27253 1.27488 1.28516 1.30968 1.31258 1.32204 1.32882 1.34051 1.35167 1.35686 1.37963 1.38623 1.38784 1.40287 1.40828 1.40927 1.42384 1.43676 1.45334 1.45664 1.46676 1.48341 1.48904 1.49208 1.51969 1.53446 1.54006 1.55923 1.56687 1.57519 1.60160 1.60356 1.62544 1.64509 1.65759 1.67272 1.69220 1.70423 1.71071 1.73475 1.74095 1.77737 1.77977 1.81398 1.83846 1.87831 1.95964 1.99892 2.00280 2.00764 2.01686 2.02265 2.08648 2.09520 2.13451 2.20206 2.20617 2.23048 2.23894 2.25251 2.27255 2.27831 2.31337 2.32666 2.35782 2.36991 2.38656 2.40844 2.42194 2.47620 2.48216 2.51000 2.52327 2.61363 2.63836 2.65610 2.66956 2.67451 2.72149 2.74197 2.75900 2.78489 2.82846 2.86400 2.88526 3.04444 3.06924 3.09229 3.10020 3.10634 3.11196 3.12105 3.12624 3.13631 3.14308 3.16200 3.16933 3.17695 3.21247 3.25137 3.27636 3.28519 3.29343 3.29860 3.30311 3.32007 3.32650 3.34300 3.45642 3.63131 3.64974 3.68214 3.68937 3.70138 3.71276 3.73523 3.78231 3.79224 3.79850 3.80695 3.81591 3.83206 3.84126 3.87660 3.88092 3.88641 3.89191 3.89352 3.90255 3.91128 3.92301 3.92827 3.95265 3.97040 4.07992 4.23535 4.25448 4.38494 4.65106 4.66503 4.95673 4.96042 4.98119 5.00037 5.00586 5.01016 5.05187 5.09458 5.32724 5.36226 5.36954 5.38790 5.40900 5.43827 5.44813 5.54022 5.62218 5.62519 5.63319 5.64559 5.66001 5.68362 5.69522 5.81869 6.30873 6.33587 6.37134 6.42787 6.43770 6.46781 6.50405 6.64192 6.69709 14.54622 49.86690 49.87516 49.87729 49.87908 49.91068 49.92128 49.93577 49.95929 66.82591 66.84209 66.85209 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 0.888804 -0.342700 -0.376965 -0.398672 -0.879324 0.539982 0.550056 0.412242 0.259360 -0.758613 0.429415 -0.654277 0.351081 0.411175 0.327090 -0.751018 0.301081 -0.564955 0.283588 -0.676976 0.326690 0.295301 -0.565893 0.275331 0.323024 -0.672723 0.276815 0.391079 -0.00000 4.9577 2.7429 -1.3068 5.8147 -66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890 3.2897 9.0132 -12.3029 -3.6905 6.7537 1.0890 89.6958 67.4483 -14.8447 50.3255 -15.5607 -20.7283 -24.5448 -8.4562 6.4398 -4.2659 -1780.3950 -1045.4707 -527.2255 -52.7604 80.7305 -18.5077 49.0688 51.4680 -3.0296 -383.2737 -388.2860 -324.2537 -28.1209 -9.0474 0.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5144022 RMSD=2.220e-09 Dipole=1.5429914,1.6585138,-0.3192134 Quadrupole=5.0646538,2.6804657,-7.7451195,-3.5992789,1.437838,6.2641033 PG=C01 [X(B1F3H16O8)] 0 -0.2283842707 -1.4743147147 -0.323693835 0 -1.3322324857 -2.3141185705 -0.4286120908 0 0.9825358956 -2.1635660384 -0.5249069576 0 -0.3368470406 -0.4261043111 -1.2690599619 0 -0.2029003198 -0.9046491936 1.0611615986 0 0.6442123434 -0.4058635846 1.2975386306 0 -1.051245395 -0.3131168514 1.2977799912 0 1.5182923126 2.424231223 -0.5409207466 0 -3.8166677148 -0.3559943377 -1.2732376791 0 -2.1972614312 0.4968740743 1.5241320984 0 -1.9781698326 1.4348121602 1.3293531183 0 1.9732209483 0.4242294401 1.5698172172 0 1.8485527749 1.3610461968 1.3266489113 0 -2.8763467336 0.2029385777 0.8790603277 0 2.6572156662 0.0882399438 0.9651450355 0 1.3909860564 2.8900378672 0.3335997393 0 1.9249338816 3.6900894442 0.3030252563 0 -3.684116107 -0.7624978193 -0.4112859776 0 -3.0237857544 -1.460081645 -0.5541234311 0 3.2738739901 -0.7305349701 -0.6751722844 0 4.1154384817 -1.1563927867 -0.8651078232 0 2.5858054743 -1.4214620369 -0.7213631964 0 1.7187543117 1.3832288164 -1.8127526346 0 0.9178407368 0.8350847783 -1.8523080328 0 2.4243826531 0.7442496838 -1.6128892597 0 -1.3191363037 3.0249597382 1.0009725343 0 -1.464236992 3.730446 1.637742027 0 -0.3705628551 3.0552060251 0.761756919 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 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:-.2284,-1.4743,-.3237;-1.3322,-2.3141,-.4286;.9825,-2.1636,-.5249;-.3368,-.4261,-1.2691;-.2029,-.9046,1.0612;.6442,-.4059,1.2975;-1.0512,-.3131,1.2978;1.5183,2.4242,-.5409;-3.8167,-.356,-1.2732;-2.1973,.4969,1.5241;-1.9782,1.4348,1.3294;1.9732,.4242,1.5698;1.8486,1.361,1.3266;-2.8763,.2029,.8791;2.6572,.0882,.9651;1.391,2.89,.3336;1.9249,3.6901,.303;-3.6841,-.7625,-.4113;-3.0238,-1.4601,-.5541;3.2739,-.7305,-.6752;4.1154,-1.1564,-.8651;2.5858,-1.4215,-.7214;1.7188,1.3832,-1.8128;.9178,.8351,-1.8523;2.4244,.7442,-1.6129;-1.3191,3.025,1.001;-1.4642,3.7304,1.6377;-.3706,3.0552,.7618; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 946.3416726290 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) -0.0296685603 0.000000 1.390956 0.000000 1.407793 2.321657 0.000000 1.415707 2.293849 2.305061 0.000000 1.497662 2.341243 2.346432 2.382620 0.000000 2.128710 3.244591 2.554464 2.747784 1.011069 0.000000 2.157466 2.657704 3.298881 2.666796 1.060937 1.697993 0.000000 4.277467 5.530828 4.619002 3.477951 4.075612 3.486171 4.180481 0.000000 3.876603 3.274150 5.182632 3.480529 4.337022 5.148867 3.776179 6.060342 0.000000 3.343131 3.530321 4.624674 3.480654 2.481146 2.990026 1.421504 4.667386 3.342924 0.000000 3.775888 4.190723 5.015215 3.592868 2.948998 3.204058 1.978747 4.086823 3.655207 0.982684 0.000000 3.469426 4.734796 3.473617 3.757487 2.600029 1.590426 3.124913 2.943158 6.497270 4.171365 4.085657 0.000000 3.882856 5.167705 4.074449 3.835047 3.067950 2.138517 3.348505 2.174224 6.465475 4.141788 3.827434 0.975858 0.000000 3.357306 3.229531 4.739456 3.385140 2.899522 3.597235 1.942327 5.124777 2.414331 0.981668 1.589653 4.903511 4.885307 0.000000 3.525531 4.861027 3.177332 3.771026 3.029078 2.099239 3.744919 3.003704 6.864318 4.903611 4.840734 0.972814 1.550695 5.535420 0.000000 4.701273 5.922848 5.142254 4.068258 4.179649 3.514230 4.141780 0.998984 6.343367 4.474385 3.802686 2.819121 1.879715 5.072293 3.138831 0.000000 5.630331 6.869857 5.986557 4.952793 5.119968 4.405240 5.086535 1.574801 7.198707 5.355392 4.623185 3.503275 2.545208 5.961907 3.734697 0.962350 0.000000 3.529368 2.817656 4.873761 3.471764 3.782482 4.667087 3.170940 6.102221 0.962172 2.746379 3.281501 6.110528 6.175782 1.802651 6.544525 6.297026 7.197028 0.000000 2.804919 1.899075 4.067721 2.966460 3.297733 4.241962 2.938705 5.976498 1.537789 2.971862 3.608491 5.747332 5.935971 2.200316 6.081057 6.261134 7.193663 0.971114 0.000000 3.597577 4.876961 2.706730 3.671878 3.890132 3.303350 4.772152 3.612844 7.125570 6.023022 6.024186 2.839922 3.227002 6.411882 1.934244 4.203741 4.724239 6.963066 6.340931 0.000000 4.388963 5.586410 3.308355 4.529828 4.735181 4.158094 5.664258 4.435215 7.982826 6.949240 6.975820 3.607814 4.034857 7.333142 2.650538 5.023260 5.445295 7.822670 7.152444 0.962113 0.000000 2.842639 4.029089 1.777579 3.135699 3.349831 2.979461 4.305056 3.995185 6.513943 5.621387 5.761390 3.005220 3.532739 5.919049 2.264643 4.596691 5.254910 6.312076 5.612217 0.976193 1.559071 0.000000 3.764864 4.989463 3.844518 2.791914 4.145663 3.745585 4.497321 1.655726 5.827252 5.220690 4.852086 3.525083 3.142162 5.454713 3.205374 2.642865 3.136978 5.979905 5.671001 2.860154 3.618260 3.131964 0.000000 2.997302 4.123981 3.279952 1.872169 3.573659 3.396522 3.888280 2.146081 4.916255 4.606365 4.343906 3.604660 3.353897 4.717610 3.394296 3.037251 3.716282 5.080041 4.742309 3.063936 3.894249 3.025417 0.971334 0.000000 3.690694 4.986811 3.423159 3.018665 4.095367 3.600327 4.655106 2.189167 6.346386 5.591216 5.340050 3.230415 3.058252 5.882224 2.670360 3.075896 3.549387 6.405302 5.971817 1.943177 2.651658 2.347591 0.972703 1.528150 0.000000 4.815387 5.527173 5.877653 4.245914 4.085515 3.963993 3.361936 3.284709 4.779178 2.726906 1.752349 4.234029 3.592900 3.225457 4.943378 2.794343 3.384305 4.683208 5.043783 6.165140 7.106375 6.163252 4.454336 4.235662 5.103709 0.000000 5.697727 6.389367 6.738184 5.195904 4.838132 4.655143 4.078791 3.917684 5.541365 3.317562 2.372586 4.769885 4.084778 3.874656 5.541157 3.249519 3.642743 5.414141 5.846199 6.906491 7.828041 6.964939 5.248502 5.122291 5.882630 0.961374 0.000000 4.659933 5.583138 5.542740 4.030493 3.974696 3.646345 3.477966 2.379679 5.258624 3.234672 2.352072 3.615013 2.848465 3.798439 4.244019 1.820344 2.425452 5.189463 5.399903 5.447800 6.364626 5.565996 3.713335 3.663640 4.334880 0.978739 1.555449 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:-.6391,-1.4658,.0645;-1.9139,-2.0205,.0206;.3568,-2.4417,.2585;-.3839,-.7647,-1.1387;-.5798,-.5186,1.2231;.3465,-.1794,1.4448;-1.2566,.2949,1.1477;2.0955,1.6662,-.9402;-3.7059,.0963,-1.7196;-2.1601,1.3752,.9544;-1.6833,2.1308,.5454;1.8207,.3664,1.686;1.9713,1.1849,1.1764;-2.836,1.0605,.3157;2.439,-.2871,1.3156;2.0235,2.3951,-.2609;2.752,3.002,-.4257;-3.7598,-.0436,-.7692;-3.2997,-.883,-.6057;2.9514,-1.6902,.0868;3.6619,-2.3348,.1595;2.1105,-2.1846,.124;2.1179,.267,-1.8251;1.2062,-.0677,-1.8393;2.6082,-.423,-1.3459;-.5989,3.3466,-.1001;-.604,4.2276,.2848;.3401,3.0834,-.1832; 0.6111463 0.5063284 0.3501206 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= 2.00D-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 -936.514402227878 -936.514402228 1 9.336451712438e+02 -4.113703726634e+03 1.297232149093e+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 7.6512 162.05 0.0164 0.000 56 57 0.62113 56 58 -0.23730 56 59 0.17860 -936.233225258 2 Singlet-A 7.6855 161.32 0.0516 0.000 55 57 0.69277 3 Singlet-A 7.7789 159.38 0.0184 0.000 53 57 0.40722 53 58 -0.19059 54 57 0.45433 54 58 -0.19703 4 Singlet-A 7.8772 157.40 0.0398 0.000 52 57 0.66749 53 57 -0.16647 5 Singlet-A 7.9233 156.48 0.0366 0.000 52 57 -0.15423 53 57 -0.34332 53 58 0.14779 53 59 -0.10108 54 57 0.34788 54 58 -0.13355 54 59 0.15425 56 57 0.15115 56 58 0.20298 56 59 -0.28790 6 Singlet-A 8.1244 152.61 0.0130 0.000 50 57 -0.11115 51 57 0.36979 53 57 -0.20221 54 57 0.24089 56 57 -0.23609 56 58 -0.31755 56 59 0.23100 7 Singlet-A 8.1504 152.12 0.0356 0.000 50 57 -0.21214 50 58 -0.10808 51 57 0.46219 51 59 -0.11557 53 57 0.19402 54 57 -0.18241 56 57 0.15283 56 58 0.25032 56 59 -0.14021 8 Singlet-A 8.2267 150.71 0.0787 0.000 50 57 0.56929 50 58 0.24966 51 57 0.22771 55 58 0.14257 9 Singlet-A 8.3866 147.84 0.0086 0.000 53 57 -0.13453 53 58 -0.16973 54 57 0.16936 54 58 0.29529 54 59 -0.13240 55 58 0.10279 56 58 0.42068 56 59 0.31215 10 Singlet-A 8.4014 147.58 0.0090 0.000 50 57 -0.11641 55 58 0.65694 55 59 0.15639 11 Singlet-A 8.4906 146.03 0.0087 0.000 53 57 0.24247 53 58 0.30500 53 59 0.12054 53 60 -0.13842 54 57 0.21069 54 58 0.43680 54 60 -0.13843 56 59 -0.16016 12 Singlet-A 8.5595 144.85 0.0044 0.000 53 57 0.14301 53 58 0.35985 53 59 -0.12056 54 58 -0.19127 54 59 0.30051 56 58 0.16182 56 59 0.40569 13 Singlet-A 8.5896 144.34 0.0085 0.000 52 58 0.66533 52 59 0.14938 14 Singlet-A 8.7466 141.75 0.0103 0.000 49 57 -0.31140 55 58 -0.14495 55 59 0.58443 15 Singlet-A 8.7812 141.19 0.0015 0.000 49 57 -0.11090 53 58 -0.32717 54 58 0.16992 54 59 0.55154 55 59 -0.13709 16 Singlet-A 8.8213 140.55 0.0056 0.000 49 57 0.49959 52 59 0.16553 53 58 -0.11974 53 59 0.28483 54 59 0.14721 55 59 0.26703 17 Singlet-A 8.8269 140.46 0.0072 0.000 49 57 -0.27292 53 59 0.56090 54 58 -0.23523 55 59 -0.10022 18 Singlet-A 8.9241 138.93 0.0084 0.000 51 57 0.22115 51 58 0.47624 51 59 0.24244 52 59 -0.29606 53 60 -0.10108 19 Singlet-A 8.9814 138.05 0.0097 0.000 46 57 -0.11608 48 57 0.40747 49 57 0.17740 50 57 -0.16741 50 58 0.31564 52 59 -0.30174 20 Singlet-A 8.9996 137.77 0.0047 0.000 46 57 -0.10489 48 57 0.28248 50 57 -0.10414 50 58 0.17940 51 58 0.25360 52 58 -0.10410 52 59 0.48902 PT5301S Fri May 5 10:51:44 2023 -24.65989 -24.65348 -24.65197 -19.16854 -19.16588 -19.15791 -19.14304 -19.14289 -19.13936 -19.13816 -19.13171 -6.87529 -1.21340 -1.17251 -1.16626 -1.06852 -1.05844 -1.05025 -1.03587 -1.03033 -1.02901 -1.02376 -1.01392 -0.60207 -0.59087 -0.58453 -0.57344 -0.55831 -0.55661 -0.55390 -0.55164 -0.54484 -0.53210 -0.51440 -0.50740 -0.45834 -0.44877 -0.44187 -0.43753 -0.42882 -0.42169 -0.41523 -0.40949 -0.40483 -0.40182 -0.38975 -0.38529 -0.37955 -0.37133 -0.36222 -0.35585 -0.34172 -0.33942 -0.33688 -0.33466 -0.32547 -0.02061 -0.00002 0.01036 0.03389 0.04291 0.05098 0.06051 0.08097 0.08355 0.09467 0.09882 0.10611 0.12223 0.12814 0.13074 0.13582 0.14414 0.15070 0.15791 0.16034 0.16279 0.16596 0.17171 0.18459 0.18930 0.19452 0.19571 0.19673 0.20886 0.21340 0.21684 0.22588 0.22900 0.23398 0.23646 0.24475 0.25019 0.25370 0.26233 0.26433 0.27414 0.27703 0.28051 0.28801 0.29249 0.29650 0.29907 0.30443 0.30979 0.31476 0.32978 0.34315 0.35054 0.35393 0.36724 0.37100 0.38103 0.38968 0.39433 0.41410 0.42814 0.43991 0.45796 0.46745 0.47719 0.48290 0.49448 0.51439 0.51908 0.52226 0.53112 0.53492 0.54484 0.54820 0.55850 0.56846 0.58011 0.58723 0.59489 0.61413 0.62137 0.62789 0.64387 0.64871 0.66056 0.68003 0.69202 0.77566 0.91481 0.93150 0.93739 0.95231 0.95373 0.96303 0.96878 0.98053 0.99067 0.99548 1.00627 1.01894 1.01999 1.03096 1.04016 1.04395 1.05853 1.06336 1.06482 1.07090 1.08234 1.09667 1.10504 1.12073 1.13793 1.17179 1.22549 1.23986 1.24141 1.24882 1.26961 1.27253 1.27488 1.28516 1.30968 1.31258 1.32204 1.32882 1.34051 1.35167 1.35686 1.37963 1.38623 1.38784 1.40287 1.40828 1.40927 1.42384 1.43676 1.45334 1.45664 1.46676 1.48341 1.48904 1.49208 1.51969 1.53446 1.54006 1.55923 1.56687 1.57519 1.60160 1.60356 1.62544 1.64509 1.65759 1.67272 1.69220 1.70423 1.71071 1.73475 1.74095 1.77737 1.77977 1.81398 1.83846 1.87831 1.95964 1.99892 2.00280 2.00764 2.01686 2.02265 2.08648 2.09520 2.13451 2.20206 2.20617 2.23048 2.23894 2.25251 2.27255 2.27831 2.31337 2.32666 2.35782 2.36991 2.38656 2.40844 2.42194 2.47620 2.48216 2.51000 2.52327 2.61363 2.63836 2.65610 2.66956 2.67451 2.72149 2.74197 2.75900 2.78489 2.82846 2.86400 2.88526 3.04444 3.06924 3.09229 3.10020 3.10634 3.11196 3.12105 3.12624 3.13631 3.14308 3.16200 3.16933 3.17695 3.21247 3.25137 3.27636 3.28519 3.29343 3.29860 3.30311 3.32007 3.32650 3.34300 3.45642 3.63131 3.64974 3.68214 3.68937 3.70138 3.71276 3.73523 3.78231 3.79224 3.79850 3.80695 3.81591 3.83206 3.84126 3.87660 3.88092 3.88641 3.89191 3.89352 3.90255 3.91128 3.92301 3.92827 3.95265 3.97040 4.07992 4.23535 4.25448 4.38494 4.65106 4.66503 4.95673 4.96042 4.98119 5.00037 5.00586 5.01016 5.05187 5.09458 5.32724 5.36226 5.36954 5.38790 5.40900 5.43827 5.44813 5.54022 5.62218 5.62519 5.63319 5.64559 5.66001 5.68362 5.69522 5.81869 6.30873 6.33587 6.37134 6.42787 6.43770 6.46781 6.50405 6.64192 6.69709 14.54622 49.86690 49.87516 49.87729 49.87908 49.91068 49.92128 49.93577 49.95929 66.82591 66.84209 66.85209 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 0.888804 -0.342700 -0.376965 -0.398672 -0.879324 0.539982 0.550056 0.412242 0.259360 -0.758613 0.429415 -0.654277 0.351081 0.411175 0.327090 -0.751018 0.301081 -0.564955 0.283588 -0.676976 0.326690 0.295301 -0.565893 0.275331 0.323024 -0.672723 0.276815 0.391079 -0.00000 4.9577 2.7429 -1.3068 5.8147 -66.1997 -60.4762 -81.7922 -3.6905 6.7537 1.0890 3.2897 9.0132 -12.3029 -3.6905 6.7537 1.0890 89.6958 67.4483 -14.8447 50.3255 -15.5607 -20.7283 -24.5448 -8.4562 6.4398 -4.2659 -1780.3950 -1045.4707 -527.2255 -52.7604 80.7305 -18.5077 49.0688 51.4680 -3.0296 -383.2737 -388.2860 -324.2537 -28.1209 -9.0474 0.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5144022 RMSD=2.220e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2283842707 -1.4743147147 -0.323693835 0 -1.3322324857 -2.3141185705 -0.4286120908 0 0.9825358956 -2.1635660384 -0.5249069576 0 -0.3368470406 -0.4261043111 -1.2690599619 0 -0.2029003198 -0.9046491936 1.0611615986 0 0.6442123434 -0.4058635846 1.2975386306 0 -1.051245395 -0.3131168514 1.2977799912 0 1.5182923126 2.424231223 -0.5409207466 0 -3.8166677148 -0.3559943377 -1.2732376791 0 -2.1972614312 0.4968740743 1.5241320984 0 -1.9781698326 1.4348121602 1.3293531183 0 1.9732209483 0.4242294401 1.5698172172 0 1.8485527749 1.3610461968 1.3266489113 0 -2.8763467336 0.2029385777 0.8790603277 0 2.6572156662 0.0882399438 0.9651450355 0 1.3909860564 2.8900378672 0.3335997393 0 1.9249338816 3.6900894442 0.3030252563 0 -3.684116107 -0.7624978193 -0.4112859776 0 -3.0237857544 -1.460081645 -0.5541234311 0 3.2738739901 -0.7305349701 -0.6751722844 0 4.1154384817 -1.1563927867 -0.8651078232 0 2.5858054743 -1.4214620369 -0.7213631964 0 1.7187543117 1.3832288164 -1.8127526346 0 0.9178407368 0.8350847783 -1.8523080328 0 2.4243826531 0.7442496838 -1.6128892597 0 -1.3191363037 3.0249597382 1.0009725343 0 -1.464236992 3.730446 1.637742027 0 -0.3705628551 3.0552060251 0.761756919 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 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:-.2284,-1.4743,-.3237;-1.3322,-2.3141,-.4286;.9825,-2.1636,-.5249;-.3368,-.4261,-1.2691;-.2029,-.9046,1.0612;.6442,-.4059,1.2975;-1.0512,-.3131,1.2978;1.5183,2.4242,-.5409;-3.8167,-.356,-1.2732;-2.1973,.4969,1.5241;-1.9782,1.4348,1.3294;1.9732,.4242,1.5698;1.8486,1.361,1.3266;-2.8763,.2029,.8791;2.6572,.0882,.9651;1.391,2.89,.3336;1.9249,3.6901,.303;-3.6841,-.7625,-.4113;-3.0238,-1.4601,-.5541;3.2739,-.7305,-.6752;4.1154,-1.1564,-.8651;2.5858,-1.4215,-.7214;1.7188,1.3832,-1.8128;.9178,.8351,-1.8523;2.4244,.7442,-1.6129;-1.3191,3.025,1.001;-1.4642,3.7304,1.6377;-.3706,3.0552,.7618; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 946.3416726290 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) -0.0296685603 0.000000 1.390956 0.000000 1.407793 2.321657 0.000000 1.415707 2.293849 2.305061 0.000000 1.497662 2.341243 2.346432 2.382620 0.000000 2.128710 3.244591 2.554464 2.747784 1.011069 0.000000 2.157466 2.657704 3.298881 2.666796 1.060937 1.697993 0.000000 4.277467 5.530828 4.619002 3.477951 4.075612 3.486171 4.180481 0.000000 3.876603 3.274150 5.182632 3.480529 4.337022 5.148867 3.776179 6.060342 0.000000 3.343131 3.530321 4.624674 3.480654 2.481146 2.990026 1.421504 4.667386 3.342924 0.000000 3.775888 4.190723 5.015215 3.592868 2.948998 3.204058 1.978747 4.086823 3.655207 0.982684 0.000000 3.469426 4.734796 3.473617 3.757487 2.600029 1.590426 3.124913 2.943158 6.497270 4.171365 4.085657 0.000000 3.882856 5.167705 4.074449 3.835047 3.067950 2.138517 3.348505 2.174224 6.465475 4.141788 3.827434 0.975858 0.000000 3.357306 3.229531 4.739456 3.385140 2.899522 3.597235 1.942327 5.124777 2.414331 0.981668 1.589653 4.903511 4.885307 0.000000 3.525531 4.861027 3.177332 3.771026 3.029078 2.099239 3.744919 3.003704 6.864318 4.903611 4.840734 0.972814 1.550695 5.535420 0.000000 4.701273 5.922848 5.142254 4.068258 4.179649 3.514230 4.141780 0.998984 6.343367 4.474385 3.802686 2.819121 1.879715 5.072293 3.138831 0.000000 5.630331 6.869857 5.986557 4.952793 5.119968 4.405240 5.086535 1.574801 7.198707 5.355392 4.623185 3.503275 2.545208 5.961907 3.734697 0.962350 0.000000 3.529368 2.817656 4.873761 3.471764 3.782482 4.667087 3.170940 6.102221 0.962172 2.746379 3.281501 6.110528 6.175782 1.802651 6.544525 6.297026 7.197028 0.000000 2.804919 1.899075 4.067721 2.966460 3.297733 4.241962 2.938705 5.976498 1.537789 2.971862 3.608491 5.747332 5.935971 2.200316 6.081057 6.261134 7.193663 0.971114 0.000000 3.597577 4.876961 2.706730 3.671878 3.890132 3.303350 4.772152 3.612844 7.125570 6.023022 6.024186 2.839922 3.227002 6.411882 1.934244 4.203741 4.724239 6.963066 6.340931 0.000000 4.388963 5.586410 3.308355 4.529828 4.735181 4.158094 5.664258 4.435215 7.982826 6.949240 6.975820 3.607814 4.034857 7.333142 2.650538 5.023260 5.445295 7.822670 7.152444 0.962113 0.000000 2.842639 4.029089 1.777579 3.135699 3.349831 2.979461 4.305056 3.995185 6.513943 5.621387 5.761390 3.005220 3.532739 5.919049 2.264643 4.596691 5.254910 6.312076 5.612217 0.976193 1.559071 0.000000 3.764864 4.989463 3.844518 2.791914 4.145663 3.745585 4.497321 1.655726 5.827252 5.220690 4.852086 3.525083 3.142162 5.454713 3.205374 2.642865 3.136978 5.979905 5.671001 2.860154 3.618260 3.131964 0.000000 2.997302 4.123981 3.279952 1.872169 3.573659 3.396522 3.888280 2.146081 4.916255 4.606365 4.343906 3.604660 3.353897 4.717610 3.394296 3.037251 3.716282 5.080041 4.742309 3.063936 3.894249 3.025417 0.971334 0.000000 3.690694 4.986811 3.423159 3.018665 4.095367 3.600327 4.655106 2.189167 6.346386 5.591216 5.340050 3.230415 3.058252 5.882224 2.670360 3.075896 3.549387 6.405302 5.971817 1.943177 2.651658 2.347591 0.972703 1.528150 0.000000 4.815387 5.527173 5.877653 4.245914 4.085515 3.963993 3.361936 3.284709 4.779178 2.726906 1.752349 4.234029 3.592900 3.225457 4.943378 2.794343 3.384305 4.683208 5.043783 6.165140 7.106375 6.163252 4.454336 4.235662 5.103709 0.000000 5.697727 6.389367 6.738184 5.195904 4.838132 4.655143 4.078791 3.917684 5.541365 3.317562 2.372586 4.769885 4.084778 3.874656 5.541157 3.249519 3.642743 5.414141 5.846199 6.906491 7.828041 6.964939 5.248502 5.122291 5.882630 0.961374 0.000000 4.659933 5.583138 5.542740 4.030493 3.974696 3.646345 3.477966 2.379679 5.258624 3.234672 2.352072 3.615013 2.848465 3.798439 4.244019 1.820344 2.425452 5.189463 5.399903 5.447800 6.364626 5.565996 3.713335 3.663640 4.334880 0.978739 1.555449 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:-.6391,-1.4658,.0645;-1.9139,-2.0205,.0206;.3568,-2.4417,.2585;-.3839,-.7647,-1.1387;-.5798,-.5186,1.2231;.3465,-.1794,1.4448;-1.2566,.2949,1.1477;2.0955,1.6662,-.9402;-3.7059,.0963,-1.7196;-2.1601,1.3752,.9544;-1.6833,2.1308,.5454;1.8207,.3664,1.686;1.9713,1.1849,1.1764;-2.836,1.0605,.3157;2.439,-.2871,1.3156;2.0235,2.3951,-.2609;2.752,3.002,-.4257;-3.7598,-.0436,-.7692;-3.2997,-.883,-.6057;2.9514,-1.6902,.0868;3.6619,-2.3348,.1595;2.1105,-2.1846,.124;2.1179,.267,-1.8251;1.2062,-.0677,-1.8393;2.6082,-.423,-1.3459;-.5989,3.3466,-.1001;-.604,4.2276,.2848;.3401,3.0834,-.1832; 0.6111463 0.5063284 0.3501206 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= 4.02D-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 -936.520876226745 -936.562068701211 -0.041192474466 -936.562284825943 -0.000216124733 -936.562578309650 -0.000293483706 -936.562596806286 -0.000018496637 -936.562598078612 -0.000001272326 -936.562598183893 -0.000000105280 -936.562598198359 -0.000000014467 -936.562598198514 -0.000000000155 -936.562598198637 -0.000000000123 -936.562598199 10 9.335075249067e+02 -4.113941498853e+03 1.297559371679e+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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5.74690 5.75275 5.75745 5.76416 5.77368 5.79922 5.82304 5.83498 5.87913 5.88935 5.92862 6.10343 6.44013 6.47650 6.51121 6.52431 6.57875 6.62094 6.64280 6.64582 6.64985 6.66679 6.68135 6.71230 6.73473 6.74510 6.78479 6.83482 6.86212 6.88871 6.90533 6.91482 6.95772 6.96090 6.97690 6.99333 6.99736 7.00220 7.00881 7.01261 7.02129 7.03141 7.04922 7.06258 7.08044 7.12641 7.13415 7.14824 7.19085 7.23539 7.35517 7.36820 7.42116 7.45203 7.48309 7.65663 8.04957 8.07109 14.32409 14.35417 14.36126 14.36381 14.37720 14.38520 14.38834 14.39932 14.40762 14.41466 14.41940 14.42544 14.43012 14.43860 14.44317 14.44998 14.45879 14.46215 14.47272 14.47689 14.48072 14.49076 14.50130 14.59293 14.64473 14.65530 14.65677 14.66198 14.66663 14.68391 14.71280 14.79384 14.93170 15.01587 15.02546 15.04544 15.05789 15.06352 15.07942 15.08224 16.02338 19.33362 19.35603 19.36867 19.37217 19.38954 19.39835 19.41666 19.44235 19.45525 19.48745 19.53481 19.59292 19.59807 19.64624 19.65807 49.98075 49.99332 49.99727 50.02095 50.03802 50.05259 50.06048 50.12915 66.99409 67.06810 67.07773 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 1.182076 -0.414691 -0.394493 -0.430629 -1.202525 0.610514 0.684725 0.486135 0.227063 -0.853522 0.467363 -0.638543 0.338318 0.417428 0.284573 -0.750517 0.255020 -0.564191 0.315958 -0.617885 0.279119 0.341603 -0.614394 0.308490 0.300157 -0.667576 0.237236 0.413188 -0.00000 4.6822 2.7590 -1.1616 5.5574 -65.3495 -60.5451 -80.7762 -3.7091 6.3326 0.9183 3.5408 8.3451 -11.8859 -3.7091 6.3326 0.9183 84.8459 65.1042 -13.9924 48.0871 -14.1523 -19.7739 -23.5346 -7.7412 6.4449 -4.0225 -1756.6719 -1049.9898 -519.8592 -55.1638 75.1753 -17.4620 47.6264 49.2722 -3.2638 -385.5333 -385.3333 -322.9227 -28.2701 -8.7138 0.3300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5625982 RMSD=3.506e-09 Dipole=1.4466343,1.6196652,-0.2539961 Quadrupole=5.1377039,2.3983193,-7.5360232,-3.428579,1.2412046,5.8506105 PG=C01 [X(B1F3H16O8)] 0 -0.2283842707 -1.4743147147 -0.323693835 0 -1.3322324857 -2.3141185705 -0.4286120908 0 0.9825358956 -2.1635660384 -0.5249069576 0 -0.3368470406 -0.4261043111 -1.2690599619 0 -0.2029003198 -0.9046491936 1.0611615986 0 0.6442123434 -0.4058635846 1.2975386306 0 -1.051245395 -0.3131168514 1.2977799912 0 1.5182923126 2.424231223 -0.5409207466 0 -3.8166677148 -0.3559943377 -1.2732376791 0 -2.1972614312 0.4968740743 1.5241320984 0 -1.9781698326 1.4348121602 1.3293531183 0 1.9732209483 0.4242294401 1.5698172172 0 1.8485527749 1.3610461968 1.3266489113 0 -2.8763467336 0.2029385777 0.8790603277 0 2.6572156662 0.0882399438 0.9651450355 0 1.3909860564 2.8900378672 0.3335997393 0 1.9249338816 3.6900894442 0.3030252563 0 -3.684116107 -0.7624978193 -0.4112859776 0 -3.0237857544 -1.460081645 -0.5541234311 0 3.2738739901 -0.7305349701 -0.6751722844 0 4.1154384817 -1.1563927867 -0.8651078232 0 2.5858054743 -1.4214620369 -0.7213631964 0 1.7187543117 1.3832288164 -1.8127526346 0 0.9178407368 0.8350847783 -1.8523080328 0 2.4243826531 0.7442496838 -1.6128892597 0 -1.3191363037 3.0249597382 1.0009725343 0 -1.464236992 3.730446 1.637742027 0 -0.3705628551 3.0552060251 0.761756919