Gaussian 16 GINC-CIBELES2-022 LAMSABHI Optimization 8h2O-BF3/ CONF55 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:-.7731,-.4617,-.9386;-1.894,-.1007,-1.677;-.2955,-1.6985,-1.2893;.249,.5147,-1.1662;-1.1267,-.4691,.51;-.3734,-.8483,1.1907;-1.5294,.394,.8678;1.0567,3.3972,-.0052;-4.2411,2.1253,-1.0409;-2.0202,1.8042,1.2916;-1.2381,2.369,1.2928;.6213,-1.2734,2.0095;1.2936,-.5701,2.0594;-2.5671,2.1107,.5355;1.0761,-2.0417,1.5628;.7829,2.5989,.4513;.5511,1.9534,-.2406;-3.3025,2.3232,-1.0448;-2.8869,1.5808,-1.5029;1.8844,-3.0792,.5596;1.2334,-3.3664,-.0863;2.4498,-2.4429,.074;3.1265,-.9352,-.6563;2.4328,-.6486,-1.2565;3.0949,-.302,.0743;2.4967,.8168,1.6319;3.0878,1.1573,2.3055;1.9664,1.5697,1.3028; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084049/Gau-4175.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084049/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF55/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/ CONF55 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 1 1 1 1 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 18 20 20 22 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 13 15 26 18 20 17 28 19 21 22 23 24 25 27 28 1.39 1.3715 1.4317 1.4911 1.7372 1.0839 1.0174 1.3567 1.5521 0.9595 0.9593 0.9647 0.9822 0.9742 0.9984 1.8851 1.7559 1.654 0.9742 1.7847 0.9663 0.961 0.9799 1.8068 0.9611 0.9674 0.9587 0.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 15 15 21 20 22 22 24 13 13 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 22 23 23 23 26 26 26 28 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 26 18 17 28 28 14 19 19 21 22 22 23 24 25 25 27 28 28 26 112.2803 108.3087 109.033 109.0162 109.0581 109.0957 127.175 116.5547 115.5523 110.5443 106.0152 104.4399 105.6396 108.099 107.7623 105.3143 163.7223 164.5317 106.3406 121.1686 96.5761 112.4093 105.3208 98.8359 105.3135 100.0938 104.5878 163.3732 103.3503 103.2203 104.6461 119.7013 107.2589 107.2973 164.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 5 5 12 4 5 5 12 4 6 7 15 17 6 7 15 17 12 10 20 16 12 10 20 16 8 16 1 7 8 16 1 7 -1 -1 -1 -1 -2 -2 -2 -2 176.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4713 170.6016 173.1159 181.4117 176.6067 171.7548 166.6168 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 11 6 15 6 6 13 13 12 12 10 10 19 8 17 15 21 20 20 22 13 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 12 12 12 12 12 12 13 13 14 14 14 16 16 20 20 22 22 23 26 26 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 14 14 13 13 20 20 20 20 26 26 18 18 18 28 28 22 22 23 23 24 28 28 17 17 17 6 7 6 7 6 7 8 28 11 14 11 14 13 15 13 15 18 18 26 26 21 22 21 22 27 28 9 19 9 26 26 23 23 24 25 25 16 16 91.3941 -146.1639 -27.1644 172.9737 -54.666 50.0517 -177.588 -68.9217 63.4387 -144.7725 91.4363 -71.7125 38.4539 60.5936 170.76 73.8238 -38.8773 -59.3946 -172.0957 -19.3672 92.2209 -42.0873 72.8903 -22.9355 83.8353 -134.8115 -28.0407 -174.3544 63.257 116.4652 5.7735 110.6917 -130.3144 -16.6913 -20.9174 87.9584 -61.0695 47.7565 107.7559 -45.7722 -175.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 950.7299171259 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= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 28 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00317 0.00331 0.00503 0.00600 0.00766 0.00920 0.01002 0.01196 0.01653 0.01815 0.02116 0.02430 0.02925 0.03376 0.03582 0.03839 0.04394 0.04709 0.05028 0.05236 0.05392 0.05603 0.06096 0.06247 0.06465 0.06599 0.06904 0.07083 0.07641 0.08047 0.08453 0.08674 0.09239 0.10087 0.10608 0.10950 0.11586 0.11784 0.12151 0.12571 0.13411 0.13734 0.14750 0.15353 0.15714 0.16063 0.17831 0.18460 0.19842 0.19968 0.21277 0.21911 0.23513 0.26210 0.32843 0.35011 0.37580 0.44359 0.45514 0.48131 0.48634 0.50098 0.50917 0.51450 0.52197 0.52459 0.53185 0.54457 0.54931 0.55051 0.55350 0.55674 0.55694 0.56721 0.58257 0.98835 1.31151 -4.09986875e-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 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 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 2.63652 2.60287 2.74071 2.82392 3.30599 2.00058 1.92369 2.69623 2.94650 1.81963 1.81704 1.83389 1.85385 1.84122 1.87824 3.58285 3.38001 3.23672 1.84813 3.47013 1.83573 1.82423 1.85201 3.49637 1.82756 1.83383 1.81853 1.85010 1.98191 1.88784 1.89447 1.90289 1.90296 1.89190 2.23014 2.01168 1.99678 1.92852 1.85831 1.84371 1.84804 1.89321 1.86050 1.84765 2.84511 2.76939 1.86070 2.12923 1.74045 2.22400 1.86205 1.76948 1.82442 1.71938 1.81559 2.77938 1.77468 1.85551 1.81739 2.11933 1.95095 1.87114 2.80114 3.09428 3.03154 2.90908 2.92023 3.17519 3.07870 3.02156 2.89093 1.45693 -2.66342 -0.59400 3.06453 -0.95430 0.89741 -3.12143 -1.17197 1.09238 -2.44492 1.61844 -1.14456 0.79434 1.11550 3.05441 1.37339 -0.59748 -0.90141 -2.87228 -0.48520 1.48168 -0.54719 1.44391 -0.34932 1.49022 -2.29693 -0.45739 3.07177 0.83535 2.40169 0.28062 2.12108 -2.21878 -0.18235 -0.42083 1.45351 -0.98365 0.91311 1.92603 -0.87973 3.04090 0.00008 0.00006 -0.00012 -0.00004 0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00007 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00007 0.00010 -0.00031 0.00011 -0.00056 0.00034 -0.00009 -0.00081 0.00055 -0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00063 0.00022 0.00033 0.00004 -0.00040 0.00003 0.00001 0.00003 -0.00052 0.00001 -0.00000 0.00000 0.00003 -0.00007 0.00007 -0.00002 0.00000 -0.00008 0.00010 -0.00041 -0.00010 0.00006 -0.00005 -0.00033 -0.00038 -0.00013 -0.00034 0.00000 0.00010 0.00004 -0.00003 0.00007 -0.00043 -0.00004 -0.00040 -0.00010 -0.00009 0.00010 -0.00023 -0.00005 0.00007 -0.00010 0.00033 -0.00003 -0.00003 -0.00013 -0.00005 0.00057 0.00002 0.00017 -0.00021 0.00005 -0.00031 0.00009 0.00018 -0.00060 -0.00095 -0.00099 -0.00102 0.00018 0.00007 0.00033 0.00022 0.00031 0.00020 -0.00024 0.00049 0.00110 0.00072 0.00104 0.00066 0.00003 0.00002 0.00005 0.00004 -0.00170 -0.00229 -0.00087 -0.00097 0.00044 0.00035 0.00080 0.00071 0.00040 0.00065 0.00127 0.00178 -0.00052 -0.00009 -0.00025 -0.00179 -0.00176 0.00151 0.00154 0.00031 0.00024 0.00044 0.00017 0.00014 -0.00028 -0.00003 0.00049 0.00009 -0.00007 0.00002 0.00042 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00022 -0.00001 0.00005 -0.00003 -0.00011 0.00002 0.00002 0.00000 0.00007 0.00001 -0.00000 0.00000 0.00001 -0.00016 0.00003 -0.00002 0.00001 -0.00004 0.00019 0.00017 -0.00010 -0.00008 -0.00007 0.00016 0.00017 -0.00008 0.00009 -0.00017 0.00002 0.00003 -0.00009 -0.00001 -0.00004 0.00011 0.00032 0.00011 -0.00008 0.00006 -0.00002 -0.00001 -0.00008 -0.00048 0.00043 0.00002 0.00027 0.00017 -0.00005 -0.00005 -0.00001 -0.00015 -0.00007 -0.00009 -0.00002 -0.00012 0.00009 -0.00022 -0.00010 -0.00026 -0.00019 0.00012 -0.00016 0.00035 0.00007 0.00025 -0.00003 -0.00000 0.00002 -0.00000 0.00001 -0.00033 -0.00032 -0.00027 -0.00026 -0.00001 0.00000 -0.00016 0.00006 0.00004 -0.00011 0.00048 0.00048 0.00043 0.00043 0.00027 -0.00010 0.00029 -0.00001 0.00030 -0.00033 -0.00027 -0.00020 -0.00014 -0.00041 -0.00043 0.00030 0.00040 -0.00007 0.00024 0.00024 -0.00058 0.00007 -0.00007 0.00043 -0.00017 -0.00079 0.00097 0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00002 -0.00040 0.00021 0.00038 0.00002 -0.00051 0.00005 0.00003 0.00003 -0.00045 0.00002 -0.00000 0.00001 0.00003 -0.00023 0.00010 -0.00004 0.00002 -0.00011 0.00029 -0.00023 -0.00020 -0.00002 -0.00012 -0.00017 -0.00021 -0.00021 -0.00025 -0.00017 0.00012 0.00007 -0.00012 0.00007 -0.00047 0.00007 -0.00008 0.00001 -0.00017 0.00016 -0.00025 -0.00005 -0.00001 -0.00058 0.00076 -0.00001 0.00024 0.00004 -0.00010 0.00052 0.00001 0.00002 -0.00029 -0.00004 -0.00033 -0.00003 0.00027 -0.00082 -0.00105 -0.00125 -0.00121 0.00030 -0.00009 0.00069 0.00029 0.00056 0.00017 -0.00025 0.00052 0.00110 0.00073 0.00071 0.00034 -0.00024 -0.00024 0.00004 0.00004 -0.00187 -0.00223 -0.00083 -0.00108 0.00092 0.00083 0.00123 0.00114 0.00068 0.00055 0.00156 0.00177 -0.00021 -0.00042 -0.00052 -0.00199 -0.00191 0.00110 0.00111 0.00061 0.00065 0.00037 2.63676 2.60311 2.74012 2.82400 3.30593 2.00101 1.92352 2.69544 2.94747 1.81963 1.81704 1.83388 1.85386 1.84128 1.87826 3.58245 3.38022 3.23711 1.84815 3.46962 1.83578 1.82426 1.85204 3.49591 1.82758 1.83382 1.81853 1.85014 1.98168 1.88794 1.89442 1.90290 1.90285 1.89219 2.22990 2.01147 1.99676 1.92840 1.85814 1.84350 1.84783 1.89297 1.86033 1.84778 2.84518 2.76927 1.86077 2.12876 1.74052 2.22392 1.86206 1.76931 1.82459 1.71913 1.81553 2.77936 1.77410 1.85626 1.81738 2.11957 1.95099 1.87103 2.80166 3.09429 3.03156 2.90879 2.92019 3.17486 3.07867 3.02183 2.89011 1.45588 -2.66468 -0.59521 3.06484 -0.95439 0.89810 -3.12113 -1.17141 1.09255 -2.44516 1.61896 -1.14346 0.79507 1.11622 3.05475 1.37315 -0.59772 -0.90137 -2.87224 -0.48707 1.47945 -0.54803 1.44283 -0.34840 1.49105 -2.29570 -0.45625 3.07245 0.83590 2.40325 0.28239 2.12086 -2.21920 -0.18286 -0.42282 1.45160 -0.98255 0.91422 1.92664 -0.87908 3.04127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000022 0.001565 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.946548e-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 1 1 1 1 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 18 20 20 22 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 13 15 26 18 20 17 28 19 21 22 23 24 25 27 28 1.3952 1.3774 1.4503 1.4944 1.7495 1.0587 1.018 1.4268 1.5592 0.9629 0.9615 0.9705 0.981 0.9743 0.9939 1.896 1.7886 1.7128 0.978 1.8363 0.9714 0.9653 0.98 1.8502 0.9671 0.9704 0.9623 0.979 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 15 15 21 20 22 22 24 13 13 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 22 23 23 23 26 26 26 28 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 26 18 17 28 28 14 19 19 21 22 22 23 24 25 25 27 28 28 26 113.555 108.1652 108.5449 109.0274 109.0316 108.3978 127.7775 115.2605 114.4071 110.4959 106.4734 105.6368 105.8847 108.473 106.599 105.8627 163.0126 158.6744 106.6102 121.9959 99.7204 127.4255 106.6876 101.384 104.5317 98.513 104.0255 159.2465 101.6816 106.3127 104.1286 121.4285 111.7811 107.2083 160.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 5 5 12 4 5 5 12 6 7 15 17 6 7 15 12 10 20 16 12 10 20 8 16 1 7 8 16 1 -1 -1 -1 -1 -2 -2 -2 177.289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6945 166.6777 167.3169 181.9251 176.3964 173.1229 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 11 6 15 6 6 13 13 12 12 10 10 19 8 17 15 21 20 20 22 13 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 12 12 12 12 12 12 13 13 14 14 14 16 16 20 20 22 22 23 26 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 14 14 13 13 20 20 20 20 26 26 18 18 18 28 28 22 22 23 23 24 28 17 17 17 6 7 6 7 6 7 8 28 11 14 11 14 13 15 13 15 18 18 26 26 21 22 21 22 27 28 9 19 9 26 26 23 23 24 25 25 16 83.4759 -152.6029 -34.0335 175.5849 -54.6776 51.4178 -178.8447 -67.1488 62.5887 -140.0835 92.73 -65.5785 45.5124 63.9137 175.0046 78.6895 -34.233 -51.6471 -164.5696 -27.7999 84.8941 -31.3519 82.73 -20.0146 85.3833 -131.6044 -26.2065 175.9997 47.8622 137.6069 16.0781 121.5288 -127.1269 -10.4476 -24.1116 83.2798 -56.359 52.3176 110.3534 -50.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0302441415 0 0 0 0 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:-.7731,-.4617,-.9386;-1.894,-.1007,-1.677;-.2955,-1.6985,-1.2893;.249,.5147,-1.1662;-1.1267,-.4691,.51;-.3734,-.8483,1.1907;-1.5294,.394,.8678;1.0567,3.3972,-.0052;-4.2411,2.1253,-1.0409;-2.0202,1.8042,1.2916;-1.2381,2.369,1.2928;.6213,-1.2734,2.0095;1.2936,-.5701,2.0594;-2.5671,2.1107,.5355;1.0761,-2.0417,1.5628;.7829,2.5989,.4513;.5511,1.9534,-.2406;-3.3025,2.3232,-1.0448;-2.8869,1.5808,-1.5029;1.8844,-3.0792,.5596;1.2334,-3.3664,-.0863;2.4498,-2.4429,.074;3.1265,-.9352,-.6563;2.4328,-.6486,-1.2565;3.0949,-.302,.0743;2.4967,.8168,1.6319;3.0878,1.1573,2.3055;1.9664,1.5697,1.3028; 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0.7429098 0.4498923 0.3657303 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.65D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 -9.30475680e-01 1.94563239e+00 -4.81709465e-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 -0.002673832 -0.001681546 0.001565467 -0.006903080 0.005326052 -0.001656602 0.004627646 -0.007876303 0.000344870 0.006415578 0.005326416 0.000594414 -0.001297223 0.000490904 0.002724525 -0.002153231 0.001428375 -0.003035613 0.001245561 -0.002870482 -0.001756748 0.000703132 0.002991584 -0.001299195 -0.003882507 0.000190969 -0.001129854 -0.000602432 -0.000870055 0.001097526 0.002955239 0.002741843 0.000268064 0.001124754 -0.001134996 0.002336671 0.001478592 0.000884207 0.000337331 -0.000751103 0.001728009 -0.000550769 0.000340351 -0.000028508 0.000947338 -0.001639214 -0.001335011 0.004289583 -0.000866950 -0.002341985 -0.003830764 0.001381602 0.002098019 0.002911751 0.002314291 -0.004858381 -0.003131083 0.000517862 -0.000922525 0.002541857 -0.002211827 -0.001414199 -0.002942444 0.001412201 0.000469684 -0.001740212 0.001905761 -0.003318922 0.000963179 -0.003722298 0.002148053 -0.002861819 -0.000240091 0.003429993 0.002697985 -0.000934744 -0.005343172 -0.001667710 0.002347329 0.001442029 0.002408803 -0.000891366 0.003299947 -0.000426552 0.007876303 0.002648889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.510860623901 -936.510862043315 -0.000001419413 -936.510862023458 0.000000019856 -936.510862073866 -0.000000050408 -936.510862074169 -0.000000000303 -936.510862074250 -0.000000000081 -936.510862074220 0.000000000030 -936.510862074 7 9.336456875979e+02 -4.134940091607e+03 1.307606232056e+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) PT19023.800S Fri May 5 10:29:34 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 0.949956 -0.374788 -0.377942 -0.433774 -0.939878 0.590060 0.526234 0.297365 0.274538 -0.677753 0.308845 -0.715771 0.355725 0.390105 0.415078 -0.626259 0.300636 -0.585276 0.306068 -0.616941 0.269145 0.369256 -0.569637 0.270021 0.334128 -0.734183 0.313639 0.381405 -0.00000 -24.67138 -24.66188 -24.65487 -19.18147 -19.17290 -19.17072 -19.15289 -19.14630 -19.13946 -19.12836 -19.12218 -6.88290 -1.22040 -1.17857 -1.17524 -1.07598 -1.07180 -1.05730 -1.04571 -1.03366 -1.02819 -1.02031 -1.00630 -0.61060 -0.59787 -0.59624 -0.58196 -0.57327 -0.55752 -0.55191 -0.54669 -0.53896 -0.53164 -0.52130 -0.51132 -0.46513 -0.45872 -0.44628 -0.44097 -0.43472 -0.42721 -0.41736 -0.41411 -0.40702 -0.40606 -0.39639 -0.38687 -0.38577 -0.38103 -0.37481 -0.36318 -0.34940 -0.34355 -0.34039 -0.32593 -0.31273 -0.03056 -0.00044 0.01330 0.02278 0.03792 0.05641 0.06634 0.07492 0.08201 0.09199 0.09719 0.11055 0.11617 0.12042 0.12783 0.13208 0.13688 0.14719 0.15293 0.15579 0.16047 0.16773 0.17466 0.18004 0.19014 0.19570 0.19816 0.20264 0.20409 0.21044 0.21570 0.21878 0.22493 0.23234 0.23552 0.23775 0.24495 0.25023 0.25695 0.25832 0.26626 0.26971 0.27362 0.27633 0.28391 0.28469 0.29279 0.30632 0.30736 0.31474 0.33192 0.34002 0.34946 0.35380 0.36393 0.37116 0.38391 0.39811 0.40963 0.42128 0.42313 0.42573 0.44452 0.45830 0.48566 0.49294 0.50639 0.51001 0.51918 0.52565 0.52788 0.53165 0.53758 0.54191 0.55203 0.56228 0.57008 0.59306 0.59946 0.61232 0.61818 0.62483 0.63216 0.65198 0.66073 0.67389 0.68758 0.78306 0.89115 0.91084 0.93700 0.95548 0.96668 0.96966 0.97317 0.97953 0.98696 0.99030 1.00069 1.00567 1.01448 1.01602 1.01971 1.03713 1.04258 1.04787 1.06430 1.06797 1.08639 1.09230 1.10914 1.12222 1.14309 1.18536 1.21563 1.22838 1.23720 1.25077 1.26156 1.26434 1.26965 1.28908 1.30142 1.31085 1.33268 1.34577 1.35203 1.36163 1.37003 1.37532 1.38232 1.38481 1.39782 1.40296 1.41922 1.43016 1.43102 1.45299 1.46748 1.47524 1.48165 1.49455 1.50514 1.52419 1.53076 1.54955 1.55721 1.57306 1.58241 1.60390 1.62051 1.63842 1.65703 1.66228 1.68086 1.69126 1.70777 1.72005 1.73543 1.74033 1.76705 1.77556 1.79988 1.82701 1.87163 1.94416 1.98206 1.99468 2.00104 2.02776 2.04270 2.09026 2.11085 2.11854 2.14076 2.15614 2.21813 2.24826 2.25759 2.26382 2.27167 2.29544 2.30821 2.34315 2.37568 2.38160 2.42948 2.44255 2.46510 2.48343 2.48849 2.59489 2.63570 2.64327 2.64755 2.65815 2.67621 2.71068 2.73792 2.74650 2.80019 2.83706 2.85692 2.92152 3.04205 3.05734 3.08036 3.09023 3.10284 3.11093 3.11481 3.11771 3.13636 3.14927 3.15172 3.18318 3.19756 3.21127 3.23462 3.26344 3.28019 3.28667 3.29071 3.31611 3.32741 3.33802 3.35778 3.44993 3.61053 3.66305 3.67604 3.68899 3.69924 3.70758 3.72071 3.77085 3.78890 3.79273 3.80311 3.80697 3.82645 3.83547 3.86539 3.87267 3.88182 3.89203 3.89353 3.90114 3.90620 3.91374 3.92455 3.94862 3.96868 4.06822 4.23244 4.24017 4.38331 4.63393 4.66452 4.94539 4.96134 4.98890 4.99676 5.02046 5.02543 5.04973 5.09013 5.32977 5.35725 5.37043 5.37852 5.38413 5.41586 5.44366 5.54123 5.60755 5.61772 5.62977 5.64113 5.64476 5.64875 5.69754 5.81323 6.31375 6.32932 6.38085 6.40502 6.44445 6.45287 6.52334 6.64268 6.67439 14.55080 49.84994 49.86114 49.87901 49.89310 49.90630 49.91995 49.94638 49.96606 66.82310 66.83634 66.84584 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 0.961087 -0.367065 -0.363303 -0.456349 -0.907898 0.577735 0.523485 0.300237 0.288458 -0.668524 0.317911 -0.710453 0.354562 0.377455 0.394046 -0.609114 0.283034 -0.609527 0.303037 -0.604091 0.274167 0.353027 -0.577935 0.274869 0.327861 -0.717721 0.319956 0.361052 -0.00000 -1.29044509e+00 2.09089870e+00 -5.53335746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2800 5.3145 -1.4064 6.4016 -73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545 -0.8798 10.5492 -9.6695 9.6657 2.5524 -5.1545 -120.9621 62.8945 -22.4965 16.2875 2.9588 8.5982 -14.4937 3.6240 -13.4667 17.9131 -1853.2353 -835.4118 -571.7117 247.6080 -26.0347 63.3295 -37.0115 28.1975 -26.8263 -448.4142 -513.9325 -235.5525 16.1094 34.2586 -5.1224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5108621 1.674E-9 4.067E-5 4.2006796,0.1338301,-4.3345098,6.2907453,8.2044161,1.2761678 C01 [X(B1F3H16O8)] 0.0371974 2.498055 0.318785 0.000147264 0.000157279 0.000131316 -0.000058185 0.000005820 -0.000053560 0.000006420 -0.000057000 -0.000029603 -0.000084653 -0.000105651 -0.000006390 -0.000084515 0.000015198 -0.000060887 0.000069549 -0.000023274 0.000039116 0.000038223 -0.000075680 -0.000018351 0.000007785 -0.000008218 0.000008408 0.000022730 0.000007063 0.000005444 0.000008089 0.000035488 0.000016520 -0.000026529 -0.000001216 -0.000012434 -0.000014446 0.000007812 0.000024960 -0.000010022 0.000024355 -0.000005641 -0.000002384 0.000002639 0.000006146 -0.000000140 -0.000011730 -0.000024578 -0.000004313 -0.000011936 0.000000527 -0.000005984 0.000034806 0.000010812 -0.000036499 0.000001539 -0.000017867 0.000012490 -0.000003235 0.000015940 -0.000008937 -0.000015027 -0.000008406 0.000004325 0.000003278 -0.000013354 0.000000345 0.000006357 -0.000011955 0.000020303 0.000013062 0.000061658 -0.000020454 -0.000027037 -0.000002958 0.000009251 0.000020156 -0.000041932 -0.000002589 -0.000014152 0.000034095 -0.000004901 0.000016917 -0.000021139 0.000017775 0.000002388 -0.000025888 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:-.79,-.5606,-.8796;-1.9011,-.1302,-1.6055;-.3803,-1.8349,-1.2043;.299,.3642,-1.1291;-1.1255,-.5126,.5758;-.3779,-.8883,1.2243;-1.4575,.393,.9013;1.0568,3.3647,-.0971;-4.1972,2.2736,-1.2297;-1.8489,1.8576,1.2659;-1.0494,2.3943,1.1452;.6855,-1.3559,2.0528;1.3496,-.6474,2.1319;-2.474,2.146,.567;1.1311,-2.0916,1.5546;.7872,2.5588,.3556;.6078,1.8944,-.3393;-3.2559,2.2253,-1.0397;-2.9296,1.4086,-1.4522;1.8462,-3.0798,.3523;1.1355,-3.2449,-.2798;2.3995,-2.3992,-.0849;2.9724,-.7293,-.6385;2.1926,-.3998,-1.1061;3.0201,-.1791,.1595;2.458,.8476,1.7699;3.0551,1.2025,2.4359;1.9463,1.6003,1.4091; Gaussian 16 GINC-CIBELES2-022 LAMSABHI Optimization 8h2O-BF3/ CONF55 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:-.79,-.5606,-.8796;-1.9011,-.1302,-1.6055;-.3803,-1.8349,-1.2043;.299,.3642,-1.1291;-1.1255,-.5126,.5758;-.3779,-.8883,1.2243;-1.4575,.393,.9013;1.0568,3.3647,-.0971;-4.1972,2.2736,-1.2297;-1.8489,1.8576,1.2659;-1.0494,2.3943,1.1452;.6855,-1.3559,2.0528;1.3496,-.6474,2.1319;-2.474,2.146,.567;1.1311,-2.0916,1.5546;.7872,2.5588,.3556;.6078,1.8944,-.3393;-3.2559,2.2253,-1.0397;-2.9296,1.4086,-1.4522;1.8462,-3.0798,.3523;1.1355,-3.2449,-.2798;2.3995,-2.3992,-.0849;2.9724,-.7293,-.6385;2.1926,-.3998,-1.1061;3.0201,-.1791,.1595;2.458,.8476,1.7699;3.0551,1.2025,2.4359;1.9463,1.6003,1.4091; Optimization 8h2O-BF3/ CONF55 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/CONF55/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 1 1 1 1 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 16 18 20 20 22 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 13 15 26 18 20 17 28 19 21 22 23 24 25 27 28 1.3952 1.3774 1.4503 1.4944 1.7495 1.0587 1.018 1.4268 1.5592 0.9629 0.9615 0.9705 0.981 0.9743 0.9939 1.896 1.7886 1.7128 0.978 1.8363 0.9714 0.9653 0.98 1.8502 0.9671 0.9704 0.9623 0.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 15 15 21 20 22 22 24 13 13 27 16 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 22 23 23 23 26 26 26 28 3 4 5 4 5 5 17 6 7 7 11 14 14 13 15 15 26 18 17 28 28 14 19 19 21 22 22 23 24 25 25 27 28 28 26 113.555 108.1652 108.5449 109.0274 109.0316 108.3978 127.7775 115.2605 114.4071 110.4959 106.4734 105.6368 105.8847 108.473 106.599 105.8627 163.0126 158.6744 106.6102 121.9959 99.7204 127.4255 106.6876 101.384 104.5317 98.513 104.0255 159.2465 101.6816 106.3127 104.1286 121.4285 111.7811 107.2083 160.4933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 5 5 12 4 5 5 12 4 6 7 15 17 6 7 15 17 12 10 20 16 12 10 20 16 8 16 1 7 8 16 1 7 -1 -1 -1 -1 -2 -2 -2 -2 177.289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6945 166.6777 167.3169 181.9251 176.3964 173.1229 165.638 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 11 6 15 6 6 13 13 12 12 10 10 19 8 17 15 21 20 20 22 13 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 12 12 12 12 12 12 13 13 14 14 14 16 16 20 20 22 22 23 26 26 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 14 14 13 13 20 20 20 20 26 26 18 18 18 28 28 22 22 23 23 24 28 28 17 17 17 6 7 6 7 6 7 8 28 11 14 11 14 13 15 13 15 18 18 26 26 21 22 21 22 27 28 9 19 9 26 26 23 23 24 25 25 16 16 83.4759 -152.6029 -34.0335 175.5849 -54.6776 51.4178 -178.8447 -67.1488 62.5887 -140.0835 92.73 -65.5785 45.5124 63.9137 175.0046 78.6895 -34.233 -51.6471 -164.5696 -27.7999 84.8941 -31.3519 82.73 -20.0146 85.3833 -131.6044 -26.2065 175.9997 47.8622 137.6069 16.0781 121.5288 -127.1269 -10.4476 -24.1116 83.2798 -56.359 52.3176 110.3534 -50.4046 174.2307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00047 0.00057 0.00063 0.00203 0.00254 0.00375 0.00452 0.00511 0.00542 0.00607 0.00775 0.00828 0.00887 0.01024 0.01156 0.01228 0.01267 0.01360 0.01477 0.01616 0.01638 0.01774 0.01915 0.02041 0.02162 0.02259 0.02404 0.02618 0.02795 0.02987 0.03290 0.03605 0.03717 0.04236 0.04392 0.04944 0.05157 0.05711 0.05988 0.06061 0.07852 0.08100 0.08434 0.09027 0.09149 0.09434 0.10065 0.11226 0.11695 0.12123 0.13501 0.16043 0.16894 0.22317 0.26347 0.28174 0.29515 0.34051 0.37839 0.40113 0.42085 0.46332 0.46994 0.47395 0.48097 0.48837 0.49672 0.49729 0.50056 0.51791 0.52597 0.53303 0.53846 0.54241 0.54343 0.95495 1.11998 Angle between quadratic step and forces= 75.71 degrees. 1 2 3 0.00272551 0.00000997 0.00000000 0.00000752 0.00000055 0.00000055 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 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 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 2.63652 2.60287 2.74071 2.82392 3.30599 2.00058 1.92369 2.69623 2.94650 1.81963 1.81704 1.83389 1.85385 1.84122 1.87824 3.58285 3.38001 3.23672 1.84813 3.47013 1.83573 1.82423 1.85201 3.49637 1.82756 1.83383 1.81853 1.85010 1.98191 1.88784 1.89447 1.90289 1.90296 1.89190 2.23014 2.01168 1.99678 1.92852 1.85831 1.84371 1.84804 1.89321 1.86050 1.84765 2.84511 2.76939 1.86070 2.12923 1.74045 2.22400 1.86205 1.76948 1.82442 1.71938 1.81559 2.77938 1.77468 1.85551 1.81739 2.11933 1.95095 1.87114 2.80114 3.09428 3.03154 2.90908 2.92023 3.17519 3.07870 3.02156 2.89093 1.45693 -2.66342 -0.59400 3.06453 -0.95430 0.89741 -3.12143 -1.17197 1.09238 -2.44492 1.61844 -1.14456 0.79434 1.11550 3.05441 1.37339 -0.59748 -0.90141 -2.87228 -0.48520 1.48168 -0.54719 1.44391 -0.34932 1.49022 -2.29693 -0.45739 3.07177 0.83535 2.40169 0.28062 2.12108 -2.21878 -0.18235 -0.42083 1.45351 -0.98365 0.91311 1.92603 -0.87973 3.04090 0.00008 0.00006 -0.00012 -0.00004 0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00000 -0.00007 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -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 0.00040 0.00048 -0.00089 -0.00027 0.00226 0.00126 -0.00071 -0.00268 0.00336 -0.00001 -0.00006 -0.00009 -0.00009 0.00009 0.00021 -0.00054 0.00118 -0.00067 -0.00014 -0.00159 0.00001 0.00007 -0.00006 0.00099 0.00002 -0.00006 -0.00002 0.00007 -0.00050 0.00013 0.00008 -0.00003 -0.00010 0.00047 -0.00019 -0.00042 -0.00053 -0.00036 0.00026 0.00052 -0.00056 0.00001 -0.00068 0.00034 0.00098 -0.00100 0.00004 -0.00044 0.00040 0.00177 0.00015 -0.00089 -0.00040 -0.00014 -0.00003 -0.00151 -0.00242 0.00210 -0.00002 0.00145 -0.00015 -0.00018 0.00166 0.00033 -0.00056 0.00003 -0.00068 0.00037 -0.00007 0.00078 -0.00278 -0.00339 -0.00395 -0.00381 0.00220 0.00073 0.00283 0.00136 0.00265 0.00119 0.00144 0.00234 0.00006 -0.00033 -0.00155 -0.00194 -0.00101 -0.00105 0.00032 0.00028 -0.00701 -0.00673 -0.00051 -0.00111 0.00426 0.00419 0.00427 0.00421 -0.00080 -0.00179 0.00911 0.00855 0.00056 -0.00391 -0.00377 -0.00587 -0.00635 0.00438 0.00411 0.00142 0.00491 0.00321 0.00040 0.00048 -0.00089 -0.00027 0.00226 0.00126 -0.00071 -0.00268 0.00336 -0.00001 -0.00006 -0.00009 -0.00009 0.00009 0.00021 -0.00054 0.00118 -0.00067 -0.00014 -0.00159 0.00001 0.00007 -0.00006 0.00099 0.00002 -0.00006 -0.00002 0.00007 -0.00050 0.00013 0.00008 -0.00003 -0.00010 0.00047 -0.00019 -0.00042 -0.00053 -0.00036 0.00026 0.00052 -0.00056 0.00001 -0.00068 0.00034 0.00098 -0.00100 0.00004 -0.00044 0.00040 0.00177 0.00015 -0.00089 -0.00040 -0.00014 -0.00003 -0.00151 -0.00242 0.00210 -0.00002 0.00145 -0.00015 -0.00018 0.00166 0.00033 -0.00056 0.00003 -0.00068 0.00037 -0.00007 0.00078 -0.00278 -0.00339 -0.00395 -0.00381 0.00220 0.00073 0.00283 0.00136 0.00265 0.00119 0.00144 0.00234 0.00006 -0.00032 -0.00155 -0.00194 -0.00101 -0.00105 0.00032 0.00028 -0.00701 -0.00673 -0.00051 -0.00111 0.00426 0.00419 0.00427 0.00421 -0.00080 -0.00179 0.00911 0.00855 0.00056 -0.00391 -0.00377 -0.00587 -0.00635 0.00438 0.00411 0.00142 0.00491 0.00322 2.63692 2.60335 2.73982 2.82365 3.30825 2.00184 1.92298 2.69355 2.94985 1.81962 1.81698 1.83380 1.85376 1.84131 1.87845 3.58232 3.38119 3.23605 1.84799 3.46854 1.83574 1.82430 1.85195 3.49736 1.82758 1.83377 1.81851 1.85017 1.98141 1.88797 1.89454 1.90286 1.90286 1.89237 2.22995 2.01125 1.99625 1.92816 1.85857 1.84423 1.84748 1.89322 1.85983 1.84799 2.84608 2.76839 1.86074 2.12879 1.74085 2.22576 1.86220 1.76859 1.82402 1.71924 1.81556 2.77787 1.77226 1.85760 1.81737 2.12077 1.95080 1.87095 2.80280 3.09461 3.03098 2.90910 2.91955 3.17556 3.07863 3.02234 2.88815 1.45354 -2.66737 -0.59781 3.06673 -0.95358 0.90024 -3.12006 -1.16931 1.09356 -2.44348 1.62078 -1.14450 0.79402 1.11395 3.05247 1.37239 -0.59852 -0.90109 -2.87200 -0.49221 1.47495 -0.54770 1.44280 -0.34506 1.49441 -2.29266 -0.45318 3.07097 0.83356 2.41080 0.28916 2.12164 -2.22270 -0.18611 -0.42670 1.44716 -0.97927 0.91722 1.92745 -0.87482 3.04412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000022 0.009781 0.002727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.444347e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.2081943185 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) -0.0308844398 0.000000 1.395187 0.000000 1.377380 2.319410 0.000000 1.450319 2.304699 2.302855 0.000000 1.494355 2.346452 2.339370 2.388425 0.000000 2.168884 3.301981 2.606629 2.750594 1.058661 0.000000 2.127569 2.598981 3.249238 2.684863 1.017973 1.706375 0.000000 4.408040 4.820642 5.506962 3.262209 4.499838 4.678968 4.018633 0.000000 4.445697 3.345438 5.607984 4.885870 4.523078 5.532425 3.947671 5.484356 0.000000 3.401790 3.492751 4.679036 3.546777 2.572417 3.115391 1.559218 3.545760 3.451949 0.000000 3.591427 3.829451 4.884035 3.333410 2.963090 3.351535 2.056965 2.630823 3.945032 0.970453 0.000000 3.377688 4.644985 3.460345 3.637674 2.484445 1.426785 2.996179 5.200410 6.912990 4.167625 4.230598 0.000000 3.695292 4.980273 3.941226 3.572340 2.926782 1.966218 3.236797 4.599076 7.113424 4.153997 3.997655 0.974334 0.000000 3.500633 3.198379 4.834168 3.706918 2.981069 3.746078 2.053808 3.793822 2.492812 0.981015 1.557342 4.945067 4.987237 0.000000 3.458322 4.798661 3.156218 3.731680 2.922912 1.958015 3.646994 5.701252 7.429537 4.955750 5.004511 0.993921 1.570542 5.650588 0.000000 3.707268 4.278255 4.806318 2.694217 3.624925 3.740926 3.166515 0.962906 5.238225 2.875623 2.005880 4.267977 3.708277 3.294011 4.814703 0.000000 2.876225 3.463617 3.953739 1.749456 3.104029 3.340631 2.838716 1.556291 4.901491 2.934804 2.280273 4.036391 3.621869 3.222119 4.443901 0.977990 0.000000 3.723868 2.775634 4.978082 4.013563 3.826779 4.806597 3.218526 4.559179 0.961537 2.725915 3.109756 6.158167 6.286689 1.788624 6.679146 4.290058 3.940548 0.000000 2.963645 1.857220 4.132860 3.408635 3.325411 4.353272 2.955920 4.642639 1.550694 2.959344 3.354546 5.744244 5.948527 2.197443 6.146617 4.290187 3.739997 0.971424 0.000000 3.848902 5.155133 2.988341 4.055865 3.933433 3.241902 4.824581 6.508236 8.227112 6.234336 6.243367 2.685302 3.054583 6.783826 1.712801 5.737217 5.172525 7.490894 6.797827 0.000000 3.357556 4.547497 2.267277 3.800929 3.648278 3.179072 4.620955 6.612606 7.732699 6.109969 6.213318 3.035091 3.550972 6.542801 2.166869 5.848771 5.166686 7.055854 6.289252 0.965342 0.000000 3.766307 5.094639 3.049379 3.624774 4.052301 3.422047 4.862605 5.918194 8.164693 6.163876 6.032016 2.931802 3.014113 6.695880 2.095507 5.232096 4.659369 7.367541 6.690871 0.980039 1.533274 0.000000 3.773936 5.004492 3.575343 2.929814 4.279519 3.836644 4.822284 4.552284 7.795567 5.793423 5.395681 3.586832 3.211722 6.275701 3.171062 4.071231 3.544701 6.905251 6.329813 2.788357 3.135478 1.850198 0.000000 2.995572 4.132864 2.947695 2.042136 3.721776 3.503901 4.240493 4.059541 6.927708 5.201605 4.835962 3.628248 3.355132 5.573037 3.326877 3.586851 2.891970 6.048338 5.443124 3.070717 3.145598 2.254575 0.967104 0.000000 3.967657 5.228335 4.020463 3.059438 4.179767 3.630856 4.574523 4.059410 7.748257 5.392533 4.914767 3.227961 2.626830 5.979769 3.028538 3.538416 3.219864 6.826947 6.365312 3.135193 3.625451 2.318095 0.970420 1.528129 0.000000 4.421852 5.599209 4.908955 3.646825 4.014660 3.369462 4.036338 3.432887 7.437946 4.452325 3.883859 2.842080 1.895965 5.239973 3.232007 2.778451 2.994604 6.514611 6.302601 4.220094 4.764400 3.739710 2.924333 3.146155 1.990901 0.000000 5.374624 6.532477 5.854849 4.583489 4.886653 4.198225 4.834670 3.883868 8.196385 5.084041 4.464718 3.508240 2.534462 5.912217 3.915319 3.363110 3.764277 7.277002 7.139807 4.913438 5.553383 4.444817 3.631876 3.982139 2.663118 0.962323 0.000000 4.170753 5.185063 4.903416 3.268644 3.820291 3.410150 3.647067 2.484557 6.720092 3.806596 3.110376 3.277685 2.435307 4.532776 3.783584 1.836313 2.221475 5.783595 5.656698 4.799033 5.194814 4.293378 3.266882 3.222991 2.425054 0.979033 1.562700 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:-.5188,-1.2497,-.2297;-1.8003,-1.7291,-.5029;.4535,-2.2245,-.2685;-.2012,-.226,-1.2068;-.5254,-.6216,1.1262;.4166,-.2852,1.4729;-1.2304,.102,1.2512;-1.0451,2.8965,-1.6308;-4.9125,-.6217,.0256;-2.2853,1.2502,1.2543;-1.9609,1.9237,.6355;1.7007,.1976,1.865;1.8606,1.0482,1.4175;-3.09,.871,.8408;2.3687,-.436,1.4907;-.7259,2.3955,-.873;-.6417,1.4667,-1.1674;-4.0871,-.1849,-.2033;-3.4534,-.886,-.4279;3.2538,-1.5064,.4884;2.6446,-2.2347,.3143;3.2362,-.9794,-.3378;2.6631,.2564,-1.5898;1.7569,-.0382,-1.7551;2.5564,1.0959,-1.115;1.8553,2.4611,.1532;2.2743,3.3062,.3435;.9526,2.6525,-.1739; 0.7429098 0.4498923 0.3657303 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= 1.65D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510862074230 -936.510862074 1 9.336456913005e+02 -4.134940090667e+03 1.307606227413e+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 83.28% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.06D+01 1.20D+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= 2.55D+00 1.83D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.00D-02 2.07D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-04 1.16D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.09D-07 4.21D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.26D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.79D-13 2.88D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.51D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.416 -1.168 84.691 1.175 -0.143 74.213 103.576 -0.220 102.185 1.711 -0.095 90.982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7269S Fri May 5 10:44:44 2023 -24.67138 -24.66188 -24.65487 -19.18147 -19.17290 -19.17072 -19.15289 -19.14630 -19.13946 -19.12836 -19.12218 -6.88290 -1.22040 -1.17857 -1.17524 -1.07598 -1.07180 -1.05730 -1.04571 -1.03366 -1.02819 -1.02031 -1.00630 -0.61060 -0.59787 -0.59624 -0.58196 -0.57327 -0.55752 -0.55191 -0.54669 -0.53896 -0.53164 -0.52130 -0.51132 -0.46513 -0.45872 -0.44628 -0.44097 -0.43472 -0.42721 -0.41736 -0.41411 -0.40702 -0.40606 -0.39639 -0.38687 -0.38577 -0.38103 -0.37481 -0.36318 -0.34940 -0.34355 -0.34039 -0.32593 -0.31273 -0.03056 -0.00044 0.01330 0.02278 0.03792 0.05641 0.06634 0.07492 0.08201 0.09199 0.09719 0.11055 0.11617 0.12042 0.12783 0.13208 0.13688 0.14719 0.15293 0.15579 0.16047 0.16773 0.17466 0.18004 0.19014 0.19570 0.19816 0.20264 0.20409 0.21044 0.21570 0.21878 0.22493 0.23234 0.23552 0.23775 0.24495 0.25023 0.25695 0.25832 0.26626 0.26971 0.27362 0.27633 0.28391 0.28469 0.29279 0.30632 0.30736 0.31474 0.33192 0.34002 0.34946 0.35380 0.36393 0.37116 0.38391 0.39811 0.40963 0.42128 0.42313 0.42573 0.44452 0.45830 0.48566 0.49294 0.50639 0.51001 0.51918 0.52565 0.52788 0.53165 0.53758 0.54191 0.55203 0.56228 0.57008 0.59306 0.59946 0.61232 0.61818 0.62483 0.63216 0.65198 0.66073 0.67389 0.68758 0.78306 0.89115 0.91084 0.93700 0.95548 0.96668 0.96966 0.97317 0.97953 0.98696 0.99030 1.00069 1.00567 1.01448 1.01602 1.01971 1.03713 1.04258 1.04787 1.06430 1.06797 1.08639 1.09230 1.10914 1.12222 1.14309 1.18536 1.21563 1.22838 1.23720 1.25077 1.26156 1.26434 1.26965 1.28908 1.30142 1.31085 1.33268 1.34577 1.35203 1.36163 1.37003 1.37532 1.38232 1.38481 1.39782 1.40296 1.41922 1.43016 1.43102 1.45299 1.46748 1.47524 1.48165 1.49455 1.50514 1.52419 1.53076 1.54955 1.55721 1.57306 1.58241 1.60390 1.62051 1.63842 1.65703 1.66228 1.68086 1.69126 1.70777 1.72005 1.73543 1.74033 1.76705 1.77556 1.79988 1.82701 1.87163 1.94416 1.98206 1.99468 2.00104 2.02776 2.04270 2.09026 2.11085 2.11854 2.14076 2.15614 2.21813 2.24826 2.25759 2.26382 2.27167 2.29544 2.30821 2.34315 2.37568 2.38160 2.42948 2.44255 2.46510 2.48343 2.48849 2.59489 2.63570 2.64327 2.64755 2.65815 2.67621 2.71068 2.73792 2.74650 2.80019 2.83706 2.85692 2.92152 3.04205 3.05734 3.08036 3.09023 3.10284 3.11093 3.11481 3.11771 3.13636 3.14927 3.15172 3.18318 3.19756 3.21127 3.23462 3.26344 3.28019 3.28667 3.29071 3.31611 3.32741 3.33802 3.35778 3.44993 3.61053 3.66305 3.67604 3.68899 3.69924 3.70758 3.72071 3.77085 3.78890 3.79273 3.80311 3.80697 3.82645 3.83547 3.86539 3.87267 3.88182 3.89203 3.89353 3.90114 3.90620 3.91374 3.92455 3.94862 3.96868 4.06822 4.23244 4.24017 4.38331 4.63393 4.66452 4.94539 4.96134 4.98890 4.99676 5.02046 5.02543 5.04973 5.09013 5.32977 5.35725 5.37043 5.37852 5.38413 5.41586 5.44366 5.54123 5.60755 5.61772 5.62977 5.64113 5.64476 5.64875 5.69754 5.81323 6.31375 6.32932 6.38085 6.40502 6.44445 6.45287 6.52334 6.64268 6.67439 14.55080 49.84994 49.86114 49.87901 49.89310 49.90630 49.91995 49.94638 49.96606 66.82310 66.83634 66.84584 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 0.961088 -0.367065 -0.363303 -0.456349 -0.907898 0.577735 0.523485 0.300237 0.288458 -0.668524 0.317911 -0.710453 0.354562 0.377455 0.394046 -0.609114 0.283034 -0.609527 0.303037 -0.604091 0.274167 0.353027 -0.577935 0.274869 0.327861 -0.717721 0.319956 0.361052 -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 0.961088 -0.367065 -0.363303 -0.456349 0.193322 0.026842 0.038156 -0.025843 -0.018032 0.023102 0.024796 -0.036714 0.00000 -1.29044502e+00 2.09089856e+00 -5.53335916e-01 9.24155714e+01 -1.16767786e+00 8.46907600e+01 1.17489352e+00 -1.42713653e-01 7.42127585e+01 -5.5562 -3.2822 -0.0009 -0.0003 0.0004 0.9157 28.6392 44.5743 55.9218 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 28.6233 44.5709 55.9140 62.3190 79.8709 84.2935 90.9693 98.3377 108.0419 122.1402 156.4407 168.2620 175.9353 190.8925 200.6963 220.2585 224.5569 233.7977 237.7020 254.4733 265.9558 277.3551 304.5293 344.6346 356.8842 362.4428 363.8132 377.6550 404.5011 417.3455 474.5158 488.9731 501.2553 509.9214 520.5671 549.8390 561.0807 568.1930 633.1649 641.5934 669.4451 719.0049 733.3140 766.0812 791.0636 838.8307 873.0228 913.2689 960.6278 1028.6958 1110.1423 1140.0922 1252.0517 1362.3021 1628.6351 1631.1365 1652.5123 1679.9041 1685.6323 1701.7949 1731.1343 1791.2520 2177.4440 2830.7407 3267.0602 3512.3567 3526.1323 3534.4639 3590.4828 3644.3489 3702.6731 3712.0467 3726.2547 3805.8423 3831.8061 3871.2497 3878.3453 3893.2053 5.5678 6.6610 8.0428 6.0429 7.9815 6.5334 6.2647 7.5634 7.7573 6.9535 4.4579 6.7912 5.4091 5.7838 4.8341 1.2296 5.0462 5.1022 5.9655 5.4326 5.9202 1.2384 5.9863 1.1051 1.4814 1.2387 1.6581 1.3046 3.5229 1.2307 1.1654 1.6764 4.8510 2.6368 4.4220 1.1255 1.1092 1.0859 1.0707 1.0694 1.0580 1.1020 6.7488 1.0908 1.0719 1.0710 1.1868 3.9524 1.1046 8.3261 3.4482 1.1315 1.0971 1.2636 1.0807 1.0773 1.0738 1.0712 1.0762 1.0722 1.0673 1.0557 1.1234 1.0725 1.0671 1.0614 1.0613 1.0605 1.0593 1.0660 1.0548 1.0519 1.0689 1.0756 1.0669 1.0692 1.0691 1.0731 0.0027 0.0078 0.0148 0.0138 0.0300 0.0274 0.0305 0.0431 0.0534 0.0611 0.0643 0.1133 0.0986 0.1242 0.1147 0.0351 0.1499 0.1643 0.1986 0.2073 0.2467 0.0561 0.3271 0.0773 0.1112 0.0959 0.1293 0.1096 0.3396 0.1263 0.1546 0.2362 0.7181 0.4040 0.7060 0.2005 0.2057 0.2065 0.2529 0.2594 0.2794 0.3356 2.1382 0.3772 0.3952 0.4440 0.5329 1.9423 0.6006 5.1912 2.5038 0.8666 1.0133 1.3817 1.6890 1.6888 1.7276 1.7811 1.8016 1.8296 1.8845 1.9958 3.1382 5.0634 6.7105 7.7148 7.7751 7.8055 8.0457 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5108621 1.08E-9 4.067E-5 0.216259 0.2388884 -936.2719737 -936.2710295 -936.3452557 4.2006803,0.1338303,-4.3345106,6.2907445,8.2044162,1.2761693 C01 [X(B1F3H16O8)] 0.0371974 2.4980549 0.3187848 1.9512853 -0.0738724 0.0905822 -0.0387762 1.8420355 0.0556719 0.1324225 0.0317743 1.8486206 -0.9688719 0.2511364 -0.2813193 0.2705083 -0.614221 0.0897682 -0.3284685 0.0927664 -0.6505993 -0.5644052 0.2014108 0.0111432 0.1983034 -1.0081353 -0.1453702 0.0017409 -0.152932 -0.5078413 -0.9396767 -0.2625685 0.0208368 -0.2974276 -0.8574759 -0.0252599 0.0550053 -0.0164647 -0.5333452 -0.9665724 0.3732731 -0.1325756 0.3823565 -1.0291564 0.0253261 -0.1659478 0.015447 -1.1682467 0.997528 -0.388342 0.5470605 -0.3441991 0.450548 -0.3076396 0.5662997 -0.348894 0.6816024 0.4266335 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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:-.79,-.5606,-.8796;-1.9011,-.1302,-1.6055;-.3803,-1.8349,-1.2043;.299,.3642,-1.1291;-1.1255,-.5126,.5758;-.3779,-.8883,1.2243;-1.4575,.393,.9013;1.0568,3.3647,-.0971;-4.1972,2.2736,-1.2297;-1.8489,1.8576,1.2659;-1.0494,2.3943,1.1452;.6855,-1.3559,2.0528;1.3496,-.6474,2.1319;-2.474,2.146,.567;1.1311,-2.0916,1.5546;.7872,2.5588,.3556;.6078,1.8944,-.3393;-3.2559,2.2253,-1.0397;-2.9296,1.4086,-1.4522;1.8462,-3.0798,.3523;1.1355,-3.2449,-.2798;2.3995,-2.3992,-.0849;2.9724,-.7293,-.6385;2.1926,-.3998,-1.1061;3.0201,-.1791,.1595;2.458,.8476,1.7699;3.0551,1.2025,2.4359;1.9463,1.6003,1.4091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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/ CONF55 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 56 957.2081943185 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) -0.0308844398 0.000000 1.395187 0.000000 1.377380 2.319410 0.000000 1.450319 2.304699 2.302855 0.000000 1.494355 2.346452 2.339370 2.388425 0.000000 2.168884 3.301981 2.606629 2.750594 1.058661 0.000000 2.127569 2.598981 3.249238 2.684863 1.017973 1.706375 0.000000 4.408040 4.820642 5.506962 3.262209 4.499838 4.678968 4.018633 0.000000 4.445697 3.345438 5.607984 4.885870 4.523078 5.532425 3.947671 5.484356 0.000000 3.401790 3.492751 4.679036 3.546777 2.572417 3.115391 1.559218 3.545760 3.451949 0.000000 3.591427 3.829451 4.884035 3.333410 2.963090 3.351535 2.056965 2.630823 3.945032 0.970453 0.000000 3.377688 4.644985 3.460345 3.637674 2.484445 1.426785 2.996179 5.200410 6.912990 4.167625 4.230598 0.000000 3.695292 4.980273 3.941226 3.572340 2.926782 1.966218 3.236797 4.599076 7.113424 4.153997 3.997655 0.974334 0.000000 3.500633 3.198379 4.834168 3.706918 2.981069 3.746078 2.053808 3.793822 2.492812 0.981015 1.557342 4.945067 4.987237 0.000000 3.458322 4.798661 3.156218 3.731680 2.922912 1.958015 3.646994 5.701252 7.429537 4.955750 5.004511 0.993921 1.570542 5.650588 0.000000 3.707268 4.278255 4.806318 2.694217 3.624925 3.740926 3.166515 0.962906 5.238225 2.875623 2.005880 4.267977 3.708277 3.294011 4.814703 0.000000 2.876225 3.463617 3.953739 1.749456 3.104029 3.340631 2.838716 1.556291 4.901491 2.934804 2.280273 4.036391 3.621869 3.222119 4.443901 0.977990 0.000000 3.723868 2.775634 4.978082 4.013563 3.826779 4.806597 3.218526 4.559179 0.961537 2.725915 3.109756 6.158167 6.286689 1.788624 6.679146 4.290058 3.940548 0.000000 2.963645 1.857220 4.132860 3.408635 3.325411 4.353272 2.955920 4.642639 1.550694 2.959344 3.354546 5.744244 5.948527 2.197443 6.146617 4.290187 3.739997 0.971424 0.000000 3.848902 5.155133 2.988341 4.055865 3.933433 3.241902 4.824581 6.508236 8.227112 6.234336 6.243367 2.685302 3.054583 6.783826 1.712801 5.737217 5.172525 7.490894 6.797827 0.000000 3.357556 4.547497 2.267277 3.800929 3.648278 3.179072 4.620955 6.612606 7.732699 6.109969 6.213318 3.035091 3.550972 6.542801 2.166869 5.848771 5.166686 7.055854 6.289252 0.965342 0.000000 3.766307 5.094639 3.049379 3.624774 4.052301 3.422047 4.862605 5.918194 8.164693 6.163876 6.032016 2.931802 3.014113 6.695880 2.095507 5.232096 4.659369 7.367541 6.690871 0.980039 1.533274 0.000000 3.773936 5.004492 3.575343 2.929814 4.279519 3.836644 4.822284 4.552284 7.795567 5.793423 5.395681 3.586832 3.211722 6.275701 3.171062 4.071231 3.544701 6.905251 6.329813 2.788357 3.135478 1.850198 0.000000 2.995572 4.132864 2.947695 2.042136 3.721776 3.503901 4.240493 4.059541 6.927708 5.201605 4.835962 3.628248 3.355132 5.573037 3.326877 3.586851 2.891970 6.048338 5.443124 3.070717 3.145598 2.254575 0.967104 0.000000 3.967657 5.228335 4.020463 3.059438 4.179767 3.630856 4.574523 4.059410 7.748257 5.392533 4.914767 3.227961 2.626830 5.979769 3.028538 3.538416 3.219864 6.826947 6.365312 3.135193 3.625451 2.318095 0.970420 1.528129 0.000000 4.421852 5.599209 4.908955 3.646825 4.014660 3.369462 4.036338 3.432887 7.437946 4.452325 3.883859 2.842080 1.895965 5.239973 3.232007 2.778451 2.994604 6.514611 6.302601 4.220094 4.764400 3.739710 2.924333 3.146155 1.990901 0.000000 5.374624 6.532477 5.854849 4.583489 4.886653 4.198225 4.834670 3.883868 8.196385 5.084041 4.464718 3.508240 2.534462 5.912217 3.915319 3.363110 3.764277 7.277002 7.139807 4.913438 5.553383 4.444817 3.631876 3.982139 2.663118 0.962323 0.000000 4.170753 5.185063 4.903416 3.268644 3.820291 3.410150 3.647067 2.484557 6.720092 3.806596 3.110376 3.277685 2.435307 4.532776 3.783584 1.836313 2.221475 5.783595 5.656698 4.799033 5.194814 4.293378 3.266882 3.222991 2.425054 0.979033 1.562700 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:-.5188,-1.2497,-.2297;-1.8003,-1.7291,-.5029;.4535,-2.2245,-.2685;-.2012,-.226,-1.2068;-.5254,-.6216,1.1262;.4166,-.2852,1.4729;-1.2304,.102,1.2512;-1.0451,2.8965,-1.6308;-4.9125,-.6217,.0256;-2.2853,1.2502,1.2543;-1.9609,1.9237,.6355;1.7007,.1976,1.865;1.8606,1.0482,1.4175;-3.09,.871,.8408;2.3687,-.436,1.4907;-.7259,2.3955,-.873;-.6417,1.4667,-1.1674;-4.0871,-.1849,-.2033;-3.4534,-.886,-.4279;3.2538,-1.5064,.4884;2.6446,-2.2347,.3143;3.2362,-.9794,-.3378;2.6631,.2564,-1.5898;1.7569,-.0382,-1.7551;2.5564,1.0959,-1.115;1.8553,2.4611,.1532;2.2743,3.3062,.3435;.9526,2.6525,-.1739; 0.7429098 0.4498923 0.3657303 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= 1.65D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510862074244 -936.510862074 1 9.336456864338e+02 -4.134940089868e+03 1.307606231481e+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 10:44:53 2023 -24.67138 -24.66188 -24.65487 -19.18147 -19.17290 -19.17072 -19.15289 -19.14630 -19.13946 -19.12836 -19.12218 -6.88290 -1.22040 -1.17857 -1.17524 -1.07598 -1.07180 -1.05730 -1.04571 -1.03366 -1.02819 -1.02031 -1.00630 -0.61060 -0.59787 -0.59624 -0.58196 -0.57327 -0.55752 -0.55191 -0.54669 -0.53896 -0.53164 -0.52130 -0.51132 -0.46513 -0.45872 -0.44628 -0.44097 -0.43472 -0.42721 -0.41736 -0.41411 -0.40702 -0.40606 -0.39639 -0.38687 -0.38577 -0.38103 -0.37481 -0.36318 -0.34940 -0.34355 -0.34039 -0.32593 -0.31273 -0.03056 -0.00044 0.01330 0.02278 0.03792 0.05641 0.06634 0.07492 0.08201 0.09199 0.09719 0.11055 0.11617 0.12042 0.12783 0.13208 0.13688 0.14719 0.15293 0.15579 0.16047 0.16773 0.17466 0.18004 0.19014 0.19570 0.19816 0.20264 0.20409 0.21044 0.21570 0.21878 0.22493 0.23234 0.23552 0.23775 0.24495 0.25023 0.25695 0.25832 0.26626 0.26971 0.27362 0.27633 0.28391 0.28469 0.29279 0.30632 0.30736 0.31474 0.33192 0.34002 0.34946 0.35380 0.36393 0.37116 0.38391 0.39811 0.40963 0.42128 0.42313 0.42573 0.44452 0.45830 0.48566 0.49294 0.50639 0.51001 0.51918 0.52565 0.52788 0.53165 0.53758 0.54191 0.55203 0.56228 0.57008 0.59306 0.59946 0.61232 0.61818 0.62483 0.63216 0.65198 0.66073 0.67389 0.68758 0.78306 0.89115 0.91084 0.93700 0.95548 0.96668 0.96966 0.97317 0.97953 0.98696 0.99030 1.00069 1.00567 1.01448 1.01602 1.01971 1.03713 1.04258 1.04787 1.06430 1.06797 1.08639 1.09230 1.10914 1.12222 1.14309 1.18536 1.21563 1.22838 1.23720 1.25077 1.26156 1.26434 1.26965 1.28908 1.30142 1.31085 1.33268 1.34577 1.35203 1.36163 1.37003 1.37532 1.38232 1.38481 1.39782 1.40296 1.41922 1.43016 1.43102 1.45299 1.46748 1.47524 1.48165 1.49455 1.50514 1.52419 1.53076 1.54955 1.55721 1.57306 1.58241 1.60390 1.62051 1.63842 1.65703 1.66228 1.68086 1.69126 1.70777 1.72005 1.73543 1.74033 1.76705 1.77556 1.79988 1.82701 1.87163 1.94416 1.98206 1.99468 2.00104 2.02776 2.04270 2.09026 2.11085 2.11854 2.14076 2.15614 2.21813 2.24826 2.25759 2.26382 2.27167 2.29544 2.30821 2.34315 2.37568 2.38160 2.42948 2.44255 2.46510 2.48343 2.48849 2.59489 2.63570 2.64327 2.64755 2.65815 2.67621 2.71068 2.73792 2.74650 2.80019 2.83706 2.85692 2.92152 3.04205 3.05734 3.08036 3.09023 3.10284 3.11093 3.11481 3.11771 3.13636 3.14927 3.15172 3.18318 3.19756 3.21127 3.23462 3.26344 3.28019 3.28667 3.29071 3.31611 3.32741 3.33802 3.35778 3.44993 3.61053 3.66305 3.67604 3.68899 3.69924 3.70758 3.72071 3.77085 3.78890 3.79273 3.80311 3.80697 3.82645 3.83547 3.86539 3.87267 3.88182 3.89203 3.89353 3.90114 3.90620 3.91374 3.92455 3.94862 3.96868 4.06822 4.23244 4.24017 4.38331 4.63393 4.66452 4.94539 4.96134 4.98890 4.99676 5.02046 5.02543 5.04973 5.09013 5.32977 5.35725 5.37043 5.37852 5.38413 5.41586 5.44366 5.54123 5.60755 5.61772 5.62977 5.64113 5.64476 5.64875 5.69754 5.81323 6.31375 6.32932 6.38085 6.40502 6.44445 6.45287 6.52334 6.64268 6.67439 14.55080 49.84994 49.86114 49.87901 49.89310 49.90630 49.91995 49.94638 49.96606 66.82310 66.83634 66.84584 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 0.961087 -0.367065 -0.363303 -0.456349 -0.907898 0.577735 0.523485 0.300237 0.288458 -0.668525 0.317911 -0.710453 0.354562 0.377455 0.394046 -0.609114 0.283034 -0.609527 0.303037 -0.604091 0.274167 0.353027 -0.577935 0.274869 0.327861 -0.717721 0.319956 0.361052 -0.00000 -3.2800 5.3145 -1.4064 6.4016 -73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545 -0.8798 10.5492 -9.6695 9.6657 2.5524 -5.1545 -120.9621 62.8945 -22.4965 16.2875 2.9588 8.5982 -14.4937 3.6240 -13.4667 17.9131 -1853.2354 -835.4119 -571.7117 247.6080 -26.0347 63.3295 -37.0115 28.1975 -26.8263 -448.4142 -513.9325 -235.5525 16.1094 34.2586 -5.1224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-022 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108621 RMSD=1.491e-09 Dipole=0.0371972,2.4980551,0.318785 Quadrupole=4.2006793,0.1338306,-4.3345099,6.2907455,8.2044157,1.276167 PG=C01 [X(B1F3H16O8)] 0 -0.7900212403 -0.560575246 -0.8796435536 0 -1.9010607873 -0.1302105394 -1.6055388903 0 -0.3802700124 -1.8348794635 -1.2043404564 0 0.2989786415 0.3642346374 -1.1291063056 0 -1.1254999096 -0.5125831482 0.5757761492 0 -0.3778767283 -0.8883173431 1.224348046 0 -1.4574831855 0.3930092192 0.9012885342 0 1.0568060354 3.3646928397 -0.0971398315 0 -4.197232665 2.2736033258 -1.2297310804 0 -1.8489038615 1.8575911963 1.2659126385 0 -1.049435897 2.3942916268 1.1451553793 0 0.6855041106 -1.3559339312 2.0527629725 0 1.3496342886 -0.6474195423 2.1319198241 0 -2.4740271376 2.1460200989 0.5670423048 0 1.1310969407 -2.0915510061 1.5545730673 0 0.7871751989 2.5587831909 0.3556250137 0 0.6077510826 1.8943962535 -0.3392567289 0 -3.2559044853 2.2252825384 -1.0396814357 0 -2.9296056223 1.4085723489 -1.4522083805 0 1.8462217158 -3.0798395865 0.3522545872 0 1.1355178047 -3.2449201375 -0.2798315468 0 2.3994850047 -2.3991671303 -0.0848511718 0 2.9724194667 -0.7292888503 -0.6384633341 0 2.1926484178 -0.3998365571 -1.1061259832 0 3.0200936873 -0.1790977466 0.159490965 0 2.457972645 0.8476484581 1.7699256545 0 3.0551283104 1.2025492179 2.4358962182 0 1.9462868668 1.6003064028 1.4091091958 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:-.79,-.5606,-.8796;-1.9011,-.1302,-1.6055;-.3803,-1.8349,-1.2043;.299,.3642,-1.1291;-1.1255,-.5126,.5758;-.3779,-.8883,1.2243;-1.4575,.393,.9013;1.0568,3.3647,-.0971;-4.1972,2.2736,-1.2297;-1.8489,1.8576,1.2659;-1.0494,2.3943,1.1452;.6855,-1.3559,2.0528;1.3496,-.6474,2.1319;-2.474,2.146,.567;1.1311,-2.0916,1.5546;.7872,2.5588,.3556;.6078,1.8944,-.3393;-3.2559,2.2253,-1.0397;-2.9296,1.4086,-1.4522;1.8462,-3.0798,.3523;1.1355,-3.2449,-.2798;2.3995,-2.3992,-.0849;2.9724,-.7293,-.6385;2.1926,-.3998,-1.1061;3.0201,-.1791,.1595;2.458,.8476,1.7699;3.0551,1.2025,2.4359;1.9463,1.6003,1.4091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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/ CONF55 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 56 957.2081943185 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) -0.0308844398 0.000000 1.395187 0.000000 1.377380 2.319410 0.000000 1.450319 2.304699 2.302855 0.000000 1.494355 2.346452 2.339370 2.388425 0.000000 2.168884 3.301981 2.606629 2.750594 1.058661 0.000000 2.127569 2.598981 3.249238 2.684863 1.017973 1.706375 0.000000 4.408040 4.820642 5.506962 3.262209 4.499838 4.678968 4.018633 0.000000 4.445697 3.345438 5.607984 4.885870 4.523078 5.532425 3.947671 5.484356 0.000000 3.401790 3.492751 4.679036 3.546777 2.572417 3.115391 1.559218 3.545760 3.451949 0.000000 3.591427 3.829451 4.884035 3.333410 2.963090 3.351535 2.056965 2.630823 3.945032 0.970453 0.000000 3.377688 4.644985 3.460345 3.637674 2.484445 1.426785 2.996179 5.200410 6.912990 4.167625 4.230598 0.000000 3.695292 4.980273 3.941226 3.572340 2.926782 1.966218 3.236797 4.599076 7.113424 4.153997 3.997655 0.974334 0.000000 3.500633 3.198379 4.834168 3.706918 2.981069 3.746078 2.053808 3.793822 2.492812 0.981015 1.557342 4.945067 4.987237 0.000000 3.458322 4.798661 3.156218 3.731680 2.922912 1.958015 3.646994 5.701252 7.429537 4.955750 5.004511 0.993921 1.570542 5.650588 0.000000 3.707268 4.278255 4.806318 2.694217 3.624925 3.740926 3.166515 0.962906 5.238225 2.875623 2.005880 4.267977 3.708277 3.294011 4.814703 0.000000 2.876225 3.463617 3.953739 1.749456 3.104029 3.340631 2.838716 1.556291 4.901491 2.934804 2.280273 4.036391 3.621869 3.222119 4.443901 0.977990 0.000000 3.723868 2.775634 4.978082 4.013563 3.826779 4.806597 3.218526 4.559179 0.961537 2.725915 3.109756 6.158167 6.286689 1.788624 6.679146 4.290058 3.940548 0.000000 2.963645 1.857220 4.132860 3.408635 3.325411 4.353272 2.955920 4.642639 1.550694 2.959344 3.354546 5.744244 5.948527 2.197443 6.146617 4.290187 3.739997 0.971424 0.000000 3.848902 5.155133 2.988341 4.055865 3.933433 3.241902 4.824581 6.508236 8.227112 6.234336 6.243367 2.685302 3.054583 6.783826 1.712801 5.737217 5.172525 7.490894 6.797827 0.000000 3.357556 4.547497 2.267277 3.800929 3.648278 3.179072 4.620955 6.612606 7.732699 6.109969 6.213318 3.035091 3.550972 6.542801 2.166869 5.848771 5.166686 7.055854 6.289252 0.965342 0.000000 3.766307 5.094639 3.049379 3.624774 4.052301 3.422047 4.862605 5.918194 8.164693 6.163876 6.032016 2.931802 3.014113 6.695880 2.095507 5.232096 4.659369 7.367541 6.690871 0.980039 1.533274 0.000000 3.773936 5.004492 3.575343 2.929814 4.279519 3.836644 4.822284 4.552284 7.795567 5.793423 5.395681 3.586832 3.211722 6.275701 3.171062 4.071231 3.544701 6.905251 6.329813 2.788357 3.135478 1.850198 0.000000 2.995572 4.132864 2.947695 2.042136 3.721776 3.503901 4.240493 4.059541 6.927708 5.201605 4.835962 3.628248 3.355132 5.573037 3.326877 3.586851 2.891970 6.048338 5.443124 3.070717 3.145598 2.254575 0.967104 0.000000 3.967657 5.228335 4.020463 3.059438 4.179767 3.630856 4.574523 4.059410 7.748257 5.392533 4.914767 3.227961 2.626830 5.979769 3.028538 3.538416 3.219864 6.826947 6.365312 3.135193 3.625451 2.318095 0.970420 1.528129 0.000000 4.421852 5.599209 4.908955 3.646825 4.014660 3.369462 4.036338 3.432887 7.437946 4.452325 3.883859 2.842080 1.895965 5.239973 3.232007 2.778451 2.994604 6.514611 6.302601 4.220094 4.764400 3.739710 2.924333 3.146155 1.990901 0.000000 5.374624 6.532477 5.854849 4.583489 4.886653 4.198225 4.834670 3.883868 8.196385 5.084041 4.464718 3.508240 2.534462 5.912217 3.915319 3.363110 3.764277 7.277002 7.139807 4.913438 5.553383 4.444817 3.631876 3.982139 2.663118 0.962323 0.000000 4.170753 5.185063 4.903416 3.268644 3.820291 3.410150 3.647067 2.484557 6.720092 3.806596 3.110376 3.277685 2.435307 4.532776 3.783584 1.836313 2.221475 5.783595 5.656698 4.799033 5.194814 4.293378 3.266882 3.222991 2.425054 0.979033 1.562700 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:-.5188,-1.2497,-.2297;-1.8003,-1.7291,-.5029;.4535,-2.2245,-.2685;-.2012,-.226,-1.2068;-.5254,-.6216,1.1262;.4166,-.2852,1.4729;-1.2304,.102,1.2512;-1.0451,2.8965,-1.6308;-4.9125,-.6217,.0256;-2.2853,1.2502,1.2543;-1.9609,1.9237,.6355;1.7007,.1976,1.865;1.8606,1.0482,1.4175;-3.09,.871,.8408;2.3687,-.436,1.4907;-.7259,2.3955,-.873;-.6417,1.4667,-1.1674;-4.0871,-.1849,-.2033;-3.4534,-.886,-.4279;3.2538,-1.5064,.4884;2.6446,-2.2347,.3143;3.2362,-.9794,-.3378;2.6631,.2564,-1.5898;1.7569,-.0382,-1.7551;2.5564,1.0959,-1.115;1.8553,2.4611,.1532;2.2743,3.3062,.3435;.9526,2.6525,-.1739; 0.7429098 0.4498923 0.3657303 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= 1.65D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510862074243 -936.510862074 1 9.336456864338e+02 -4.134940089868e+03 1.307606231481e+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 7.0355 176.23 0.0126 0.000 55 57 0.15987 56 57 0.67499 -936.252310762 2 Singlet-A 7.3327 169.08 0.0160 0.000 55 57 0.67387 56 57 -0.16104 3 Singlet-A 7.6625 161.81 0.0344 0.000 52 57 -0.10146 53 57 -0.22087 54 57 0.64651 4 Singlet-A 7.7901 159.16 0.0202 0.000 53 57 0.64784 54 57 0.23199 5 Singlet-A 7.8980 156.98 0.0332 0.000 52 57 0.62623 52 58 -0.25364 53 58 0.12649 6 Singlet-A 7.9373 156.20 0.0179 0.000 56 57 -0.11955 56 58 0.59185 56 59 0.31997 56 60 0.14641 7 Singlet-A 8.0377 154.25 0.0220 0.000 50 57 0.10834 51 57 0.65791 51 58 0.15845 8 Singlet-A 8.1390 152.33 0.0219 0.000 56 58 -0.34587 56 59 0.41515 56 60 0.41131 9 Singlet-A 8.2737 149.85 0.0123 0.000 50 57 0.16725 55 57 -0.10778 55 58 0.60018 55 59 0.24762 56 59 0.11539 10 Singlet-A 8.3093 149.21 0.0817 0.000 48 57 -0.18070 50 57 0.60999 55 58 -0.17371 11 Singlet-A 8.3651 148.22 0.0202 0.000 52 57 0.26838 52 58 0.33023 52 59 -0.14886 53 57 -0.13708 53 58 -0.31832 53 59 0.10434 54 58 0.33749 12 Singlet-A 8.4397 146.91 0.0069 0.000 55 60 0.10500 56 59 -0.42239 56 60 0.52949 13 Singlet-A 8.5364 145.24 0.0322 0.000 54 58 0.10546 55 58 -0.23430 55 59 0.47528 55 60 0.39039 56 61 -0.13008 14 Singlet-A 8.6011 144.15 0.0072 0.000 49 57 0.12311 52 57 -0.10243 52 58 -0.40525 54 58 0.50658 15 Singlet-A 8.6876 142.71 0.0086 0.000 49 57 0.20338 52 58 0.27996 53 58 0.50017 54 58 0.16732 54 59 0.16232 55 59 -0.15950 16 Singlet-A 8.7537 141.64 0.0034 0.000 53 58 -0.20785 54 58 -0.10643 55 58 0.10021 55 59 -0.37808 55 60 0.49329 17 Singlet-A 8.8133 140.68 0.0197 0.000 48 57 0.27985 49 57 0.56783 50 57 0.12218 53 58 -0.15569 54 58 -0.16127 18 Singlet-A 8.8861 139.53 0.0215 0.000 47 57 0.31478 48 57 0.41338 49 57 -0.22453 50 57 0.13347 51 58 0.10890 55 60 0.12158 56 61 0.26432 19 Singlet-A 8.9146 139.08 0.0024 0.000 47 57 -0.11750 48 57 -0.19008 54 59 -0.11313 55 60 0.16591 56 61 0.59999 20 Singlet-A 8.9503 138.52 0.0215 0.000 53 58 -0.16983 53 59 0.12193 53 60 0.10819 54 59 0.60628 PT5458.800S Fri May 5 10:56:16 2023 -24.67138 -24.66188 -24.65487 -19.18147 -19.17290 -19.17072 -19.15289 -19.14630 -19.13946 -19.12836 -19.12218 -6.88290 -1.22040 -1.17857 -1.17524 -1.07598 -1.07180 -1.05730 -1.04571 -1.03366 -1.02819 -1.02031 -1.00630 -0.61060 -0.59787 -0.59624 -0.58196 -0.57327 -0.55752 -0.55191 -0.54669 -0.53896 -0.53164 -0.52130 -0.51132 -0.46513 -0.45872 -0.44628 -0.44097 -0.43472 -0.42721 -0.41736 -0.41411 -0.40702 -0.40606 -0.39639 -0.38687 -0.38577 -0.38103 -0.37481 -0.36318 -0.34940 -0.34355 -0.34039 -0.32593 -0.31273 -0.03056 -0.00044 0.01330 0.02278 0.03792 0.05641 0.06634 0.07492 0.08201 0.09199 0.09719 0.11055 0.11617 0.12042 0.12783 0.13208 0.13688 0.14719 0.15293 0.15579 0.16047 0.16773 0.17466 0.18004 0.19014 0.19570 0.19816 0.20264 0.20409 0.21044 0.21570 0.21878 0.22493 0.23234 0.23552 0.23775 0.24495 0.25023 0.25695 0.25832 0.26626 0.26971 0.27362 0.27633 0.28391 0.28469 0.29279 0.30632 0.30736 0.31474 0.33192 0.34002 0.34946 0.35380 0.36393 0.37116 0.38391 0.39811 0.40963 0.42128 0.42313 0.42573 0.44452 0.45830 0.48566 0.49294 0.50639 0.51001 0.51918 0.52565 0.52788 0.53165 0.53758 0.54191 0.55203 0.56228 0.57008 0.59306 0.59946 0.61232 0.61818 0.62483 0.63216 0.65198 0.66073 0.67389 0.68758 0.78306 0.89115 0.91084 0.93700 0.95548 0.96668 0.96966 0.97317 0.97953 0.98696 0.99030 1.00069 1.00567 1.01448 1.01602 1.01971 1.03713 1.04258 1.04787 1.06430 1.06797 1.08639 1.09230 1.10914 1.12222 1.14309 1.18536 1.21563 1.22838 1.23720 1.25077 1.26156 1.26434 1.26965 1.28908 1.30142 1.31085 1.33268 1.34577 1.35203 1.36163 1.37003 1.37532 1.38232 1.38481 1.39782 1.40296 1.41922 1.43016 1.43102 1.45299 1.46748 1.47524 1.48165 1.49455 1.50514 1.52419 1.53076 1.54955 1.55721 1.57306 1.58241 1.60390 1.62051 1.63842 1.65703 1.66228 1.68086 1.69126 1.70777 1.72005 1.73543 1.74033 1.76705 1.77556 1.79988 1.82701 1.87163 1.94416 1.98206 1.99468 2.00104 2.02776 2.04270 2.09026 2.11085 2.11854 2.14076 2.15614 2.21813 2.24826 2.25759 2.26382 2.27167 2.29544 2.30821 2.34315 2.37568 2.38160 2.42948 2.44255 2.46510 2.48343 2.48849 2.59489 2.63570 2.64327 2.64755 2.65815 2.67621 2.71068 2.73792 2.74650 2.80019 2.83706 2.85692 2.92152 3.04205 3.05734 3.08036 3.09023 3.10284 3.11093 3.11481 3.11771 3.13636 3.14927 3.15172 3.18318 3.19756 3.21127 3.23462 3.26344 3.28019 3.28667 3.29071 3.31611 3.32741 3.33802 3.35778 3.44993 3.61053 3.66305 3.67604 3.68899 3.69924 3.70758 3.72071 3.77085 3.78890 3.79273 3.80311 3.80697 3.82645 3.83547 3.86539 3.87267 3.88182 3.89203 3.89353 3.90114 3.90620 3.91374 3.92455 3.94862 3.96868 4.06822 4.23244 4.24017 4.38331 4.63393 4.66452 4.94539 4.96134 4.98890 4.99676 5.02046 5.02543 5.04973 5.09013 5.32977 5.35725 5.37043 5.37852 5.38413 5.41586 5.44366 5.54123 5.60755 5.61772 5.62977 5.64113 5.64476 5.64875 5.69754 5.81323 6.31375 6.32932 6.38085 6.40502 6.44445 6.45287 6.52334 6.64268 6.67439 14.55080 49.84994 49.86114 49.87901 49.89310 49.90630 49.91995 49.94638 49.96606 66.82310 66.83634 66.84584 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 0.961087 -0.367065 -0.363303 -0.456349 -0.907898 0.577735 0.523485 0.300237 0.288458 -0.668525 0.317911 -0.710453 0.354562 0.377455 0.394046 -0.609114 0.283034 -0.609527 0.303037 -0.604091 0.274167 0.353027 -0.577935 0.274869 0.327861 -0.717721 0.319956 0.361052 -0.00000 -3.2800 5.3145 -1.4064 6.4016 -73.5000 -62.0710 -82.2897 9.6657 2.5524 -5.1545 -0.8798 10.5492 -9.6695 9.6657 2.5524 -5.1545 -120.9621 62.8945 -22.4965 16.2875 2.9588 8.5982 -14.4937 3.6240 -13.4667 17.9131 -1853.2354 -835.4119 -571.7117 247.6080 -26.0347 63.3295 -37.0115 28.1975 -26.8263 -448.4142 -513.9325 -235.5525 16.1094 34.2586 -5.1224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-022 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108621 RMSD=1.491e-09 PG=C01 [X(B1F3H16O8)] 0 -0.7900212403 -0.560575246 -0.8796435536 0 -1.9010607873 -0.1302105394 -1.6055388903 0 -0.3802700124 -1.8348794635 -1.2043404564 0 0.2989786415 0.3642346374 -1.1291063056 0 -1.1254999096 -0.5125831482 0.5757761492 0 -0.3778767283 -0.8883173431 1.224348046 0 -1.4574831855 0.3930092192 0.9012885342 0 1.0568060354 3.3646928397 -0.0971398315 0 -4.197232665 2.2736033258 -1.2297310804 0 -1.8489038615 1.8575911963 1.2659126385 0 -1.049435897 2.3942916268 1.1451553793 0 0.6855041106 -1.3559339312 2.0527629725 0 1.3496342886 -0.6474195423 2.1319198241 0 -2.4740271376 2.1460200989 0.5670423048 0 1.1310969407 -2.0915510061 1.5545730673 0 0.7871751989 2.5587831909 0.3556250137 0 0.6077510826 1.8943962535 -0.3392567289 0 -3.2559044853 2.2252825384 -1.0396814357 0 -2.9296056223 1.4085723489 -1.4522083805 0 1.8462217158 -3.0798395865 0.3522545872 0 1.1355178047 -3.2449201375 -0.2798315468 0 2.3994850047 -2.3991671303 -0.0848511718 0 2.9724194667 -0.7292888503 -0.6384633341 0 2.1926484178 -0.3998365571 -1.1061259832 0 3.0200936873 -0.1790977466 0.159490965 0 2.457972645 0.8476484581 1.7699256545 0 3.0551283104 1.2025492179 2.4358962182 0 1.9462868668 1.6003064028 1.4091091958 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:-.79,-.5606,-.8796;-1.9011,-.1302,-1.6055;-.3803,-1.8349,-1.2043;.299,.3642,-1.1291;-1.1255,-.5126,.5758;-.3779,-.8883,1.2243;-1.4575,.393,.9013;1.0568,3.3647,-.0971;-4.1972,2.2736,-1.2297;-1.8489,1.8576,1.2659;-1.0494,2.3943,1.1452;.6855,-1.3559,2.0528;1.3496,-.6474,2.1319;-2.474,2.146,.567;1.1311,-2.0916,1.5546;.7872,2.5588,.3556;.6078,1.8944,-.3393;-3.2559,2.2253,-1.0397;-2.9296,1.4086,-1.4522;1.8462,-3.0798,.3523;1.1355,-3.2449,-.2798;2.3995,-2.3992,-.0849;2.9724,-.7293,-.6385;2.1926,-.3998,-1.1061;3.0201,-.1791,.1595;2.458,.8476,1.7699;3.0551,1.2025,2.4359;1.9463,1.6003,1.4091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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/ CONF55 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 56 957.2081943185 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) -0.0308844398 0.000000 1.395187 0.000000 1.377380 2.319410 0.000000 1.450319 2.304699 2.302855 0.000000 1.494355 2.346452 2.339370 2.388425 0.000000 2.168884 3.301981 2.606629 2.750594 1.058661 0.000000 2.127569 2.598981 3.249238 2.684863 1.017973 1.706375 0.000000 4.408040 4.820642 5.506962 3.262209 4.499838 4.678968 4.018633 0.000000 4.445697 3.345438 5.607984 4.885870 4.523078 5.532425 3.947671 5.484356 0.000000 3.401790 3.492751 4.679036 3.546777 2.572417 3.115391 1.559218 3.545760 3.451949 0.000000 3.591427 3.829451 4.884035 3.333410 2.963090 3.351535 2.056965 2.630823 3.945032 0.970453 0.000000 3.377688 4.644985 3.460345 3.637674 2.484445 1.426785 2.996179 5.200410 6.912990 4.167625 4.230598 0.000000 3.695292 4.980273 3.941226 3.572340 2.926782 1.966218 3.236797 4.599076 7.113424 4.153997 3.997655 0.974334 0.000000 3.500633 3.198379 4.834168 3.706918 2.981069 3.746078 2.053808 3.793822 2.492812 0.981015 1.557342 4.945067 4.987237 0.000000 3.458322 4.798661 3.156218 3.731680 2.922912 1.958015 3.646994 5.701252 7.429537 4.955750 5.004511 0.993921 1.570542 5.650588 0.000000 3.707268 4.278255 4.806318 2.694217 3.624925 3.740926 3.166515 0.962906 5.238225 2.875623 2.005880 4.267977 3.708277 3.294011 4.814703 0.000000 2.876225 3.463617 3.953739 1.749456 3.104029 3.340631 2.838716 1.556291 4.901491 2.934804 2.280273 4.036391 3.621869 3.222119 4.443901 0.977990 0.000000 3.723868 2.775634 4.978082 4.013563 3.826779 4.806597 3.218526 4.559179 0.961537 2.725915 3.109756 6.158167 6.286689 1.788624 6.679146 4.290058 3.940548 0.000000 2.963645 1.857220 4.132860 3.408635 3.325411 4.353272 2.955920 4.642639 1.550694 2.959344 3.354546 5.744244 5.948527 2.197443 6.146617 4.290187 3.739997 0.971424 0.000000 3.848902 5.155133 2.988341 4.055865 3.933433 3.241902 4.824581 6.508236 8.227112 6.234336 6.243367 2.685302 3.054583 6.783826 1.712801 5.737217 5.172525 7.490894 6.797827 0.000000 3.357556 4.547497 2.267277 3.800929 3.648278 3.179072 4.620955 6.612606 7.732699 6.109969 6.213318 3.035091 3.550972 6.542801 2.166869 5.848771 5.166686 7.055854 6.289252 0.965342 0.000000 3.766307 5.094639 3.049379 3.624774 4.052301 3.422047 4.862605 5.918194 8.164693 6.163876 6.032016 2.931802 3.014113 6.695880 2.095507 5.232096 4.659369 7.367541 6.690871 0.980039 1.533274 0.000000 3.773936 5.004492 3.575343 2.929814 4.279519 3.836644 4.822284 4.552284 7.795567 5.793423 5.395681 3.586832 3.211722 6.275701 3.171062 4.071231 3.544701 6.905251 6.329813 2.788357 3.135478 1.850198 0.000000 2.995572 4.132864 2.947695 2.042136 3.721776 3.503901 4.240493 4.059541 6.927708 5.201605 4.835962 3.628248 3.355132 5.573037 3.326877 3.586851 2.891970 6.048338 5.443124 3.070717 3.145598 2.254575 0.967104 0.000000 3.967657 5.228335 4.020463 3.059438 4.179767 3.630856 4.574523 4.059410 7.748257 5.392533 4.914767 3.227961 2.626830 5.979769 3.028538 3.538416 3.219864 6.826947 6.365312 3.135193 3.625451 2.318095 0.970420 1.528129 0.000000 4.421852 5.599209 4.908955 3.646825 4.014660 3.369462 4.036338 3.432887 7.437946 4.452325 3.883859 2.842080 1.895965 5.239973 3.232007 2.778451 2.994604 6.514611 6.302601 4.220094 4.764400 3.739710 2.924333 3.146155 1.990901 0.000000 5.374624 6.532477 5.854849 4.583489 4.886653 4.198225 4.834670 3.883868 8.196385 5.084041 4.464718 3.508240 2.534462 5.912217 3.915319 3.363110 3.764277 7.277002 7.139807 4.913438 5.553383 4.444817 3.631876 3.982139 2.663118 0.962323 0.000000 4.170753 5.185063 4.903416 3.268644 3.820291 3.410150 3.647067 2.484557 6.720092 3.806596 3.110376 3.277685 2.435307 4.532776 3.783584 1.836313 2.221475 5.783595 5.656698 4.799033 5.194814 4.293378 3.266882 3.222991 2.425054 0.979033 1.562700 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:-.5188,-1.2497,-.2297;-1.8003,-1.7291,-.5029;.4535,-2.2245,-.2685;-.2012,-.226,-1.2068;-.5254,-.6216,1.1262;.4166,-.2852,1.4729;-1.2304,.102,1.2512;-1.0451,2.8965,-1.6308;-4.9125,-.6217,.0256;-2.2853,1.2502,1.2543;-1.9609,1.9237,.6355;1.7007,.1976,1.865;1.8606,1.0482,1.4175;-3.09,.871,.8408;2.3687,-.436,1.4907;-.7259,2.3955,-.873;-.6417,1.4667,-1.1674;-4.0871,-.1849,-.2033;-3.4534,-.886,-.4279;3.2538,-1.5064,.4884;2.6446,-2.2347,.3143;3.2362,-.9794,-.3378;2.6631,.2564,-1.5898;1.7569,-.0382,-1.7551;2.5564,1.0959,-1.115;1.8553,2.4611,.1532;2.2743,3.3062,.3435;.9526,2.6525,-.1739; 0.7429098 0.4498923 0.3657303 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.45D-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= 678 674 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517212968707 -936.558923772246 -0.041710803539 -936.559148323374 -0.000224551129 -936.559458631202 -0.000310307827 -936.559479031864 -0.000020400662 -936.559480330097 -0.000001298233 -936.559480425948 -0.000000095851 -936.559480440883 -0.000000014935 -936.559480441067 -0.000000000184 -936.559480441200 -0.000000000133 -936.559480441 10 9.335058083797e+02 -4.135215263542e+03 1.307972664842e+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. PT2524.700S Fri May 5 11:01:32 2023 -24.66714 -24.65858 -24.65142 -19.17835 -19.16880 -19.16843 -19.15095 -19.14505 -19.13807 -19.12727 -19.12145 -6.87069 -1.21480 -1.17372 -1.17024 -1.07175 -1.06770 -1.05398 -1.04253 -1.03083 -1.02525 -1.01753 -1.00385 -0.60554 -0.59344 -0.59191 -0.57839 -0.56973 -0.55461 -0.54925 -0.54218 -0.53596 -0.52911 -0.51676 -0.50710 -0.46294 -0.45669 -0.44340 -0.43880 -0.43243 -0.42479 -0.41540 -0.41291 -0.40579 -0.40451 -0.39461 -0.38493 -0.38425 -0.37963 -0.37271 -0.36161 -0.34813 -0.34246 -0.33934 -0.32534 -0.31262 -0.02963 -0.00015 0.01330 0.02263 0.03707 0.05573 0.06611 0.07415 0.08140 0.09197 0.09636 0.11042 0.11583 0.11974 0.12587 0.13122 0.13619 0.14571 0.15114 0.15449 0.15813 0.16564 0.17259 0.17772 0.18730 0.19232 0.19453 0.19783 0.20078 0.20629 0.21091 0.21547 0.22242 0.22933 0.23189 0.23503 0.23900 0.24467 0.24989 0.25438 0.25637 0.26627 0.26999 0.27170 0.27493 0.28024 0.28800 0.29124 0.29785 0.30480 0.31652 0.32346 0.33409 0.34024 0.35756 0.36334 0.37357 0.38222 0.39232 0.39757 0.40773 0.41003 0.41731 0.42436 0.43994 0.44760 0.46750 0.47178 0.48121 0.48368 0.48782 0.50384 0.50587 0.50923 0.51385 0.51767 0.53252 0.53717 0.54461 0.55255 0.55318 0.56934 0.57970 0.58692 0.59890 0.60749 0.61363 0.62510 0.63280 0.63882 0.64863 0.65902 0.67082 0.67528 0.68051 0.70471 0.71491 0.71740 0.72489 0.72704 0.74084 0.74589 0.76906 0.77741 0.78961 0.79847 0.81119 0.81994 0.82166 0.83355 0.84745 0.85209 0.85725 0.86737 0.87900 0.88771 0.89469 0.89999 0.90678 0.91231 0.91528 0.92449 0.93748 0.94176 0.95359 0.95799 0.96036 0.96517 0.98248 0.98608 0.99199 1.00126 1.01342 1.01557 1.01898 1.02719 1.03169 1.03622 1.04944 1.05538 1.06853 1.07079 1.07817 1.09181 1.09762 1.10002 1.11281 1.11955 1.12441 1.13867 1.14556 1.15713 1.16266 1.16998 1.18255 1.18686 1.19477 1.19972 1.22458 1.23070 1.23555 1.24760 1.25812 1.26103 1.26708 1.27150 1.28393 1.29211 1.30096 1.30980 1.32086 1.33401 1.34278 1.34654 1.34895 1.35507 1.36346 1.37730 1.38900 1.39605 1.40842 1.41612 1.42857 1.42997 1.44501 1.44675 1.45817 1.46288 1.47391 1.47917 1.49434 1.49649 1.52320 1.53024 1.53520 1.54784 1.55580 1.56483 1.56899 1.59380 1.59458 1.61167 1.62468 1.63825 1.64317 1.65727 1.66547 1.68735 1.70284 1.71097 1.73512 1.75296 1.75814 1.77170 1.77471 1.80528 1.82046 1.84226 1.84684 1.86874 1.88440 1.90072 1.91391 1.94239 1.95457 1.95745 2.00775 2.03069 2.05050 2.06240 2.09001 2.09948 2.10670 2.13082 2.14866 2.16572 2.20096 2.21236 2.24740 2.26134 2.29736 2.32718 2.35445 2.38354 2.41684 2.54986 2.56389 2.61951 2.64824 2.66401 2.68741 2.69849 2.72115 2.73038 2.74442 2.76686 2.78113 2.78439 2.79024 2.82089 2.83649 2.85421 2.89077 2.91602 2.94940 2.98945 2.99266 3.07440 3.11326 3.13353 3.15533 3.16583 3.16668 3.19505 3.20284 3.20611 3.24267 3.24840 3.27763 3.29381 3.30283 3.32615 3.33588 3.35437 3.36437 3.37080 3.37779 3.39816 3.40067 3.41220 3.41335 3.42208 3.43421 3.44068 3.44855 3.45156 3.46335 3.47439 3.48478 3.49539 3.49887 3.51792 3.52319 3.54474 3.55096 3.55929 3.58985 3.62006 3.67897 3.70454 3.73000 3.74632 3.79454 3.82070 3.83139 3.86842 3.92300 3.92927 3.98254 3.99651 4.03550 4.06278 4.08275 4.08950 4.10688 4.11654 4.12510 4.14838 4.17893 4.19169 4.20828 4.22198 4.25261 4.26787 4.29195 4.31460 4.32002 4.32981 4.33469 4.34313 4.35606 4.40312 4.43860 4.59175 4.61030 4.61644 4.63712 4.64659 4.65370 4.66163 4.67056 4.68512 4.70880 4.71724 4.72466 4.73338 4.75310 4.76830 4.79359 4.79749 4.80999 4.81455 4.81843 4.84283 4.85021 4.86512 4.88074 4.89620 4.92100 4.94725 4.96355 4.99345 5.01418 5.02620 5.03331 5.04549 5.05728 5.06533 5.07225 5.09480 5.10159 5.10719 5.12944 5.15935 5.16600 5.17409 5.17875 5.19966 5.21153 5.22238 5.23371 5.24660 5.25435 5.27065 5.27734 5.28053 5.28853 5.29438 5.30504 5.31128 5.31472 5.31813 5.33707 5.35167 5.36823 5.39547 5.40566 5.42210 5.43533 5.43957 5.45023 5.46068 5.47689 5.48590 5.49302 5.51669 5.51906 5.53366 5.55115 5.55875 5.58016 5.59115 5.59901 5.60415 5.61398 5.64560 5.66406 5.66794 5.69483 5.70209 5.70969 5.72923 5.74761 5.75407 5.75566 5.77335 5.78764 5.79544 5.81127 5.87282 5.88986 5.92833 6.09014 6.43232 6.47762 6.50652 6.53851 6.54276 6.60950 6.63631 6.63946 6.64457 6.65530 6.68432 6.71583 6.73038 6.73715 6.75148 6.80977 6.85243 6.88808 6.90812 6.92382 6.94173 6.95811 6.96459 6.98224 6.98746 6.99558 6.99955 7.01444 7.01911 7.03930 7.05288 7.06448 7.08456 7.10453 7.13286 7.13964 7.17999 7.22338 7.34353 7.35811 7.42114 7.45461 7.48685 7.65104 8.01928 8.05003 14.32080 14.33394 14.33503 14.37259 14.38045 14.38181 14.39137 14.39505 14.40276 14.40848 14.41018 14.42240 14.42397 14.43170 14.43738 14.44597 14.45048 14.45458 14.45770 14.46049 14.46754 14.47864 14.49942 14.59668 14.64417 14.65176 14.65928 14.67833 14.68571 14.69024 14.69606 14.78240 14.91467 15.02112 15.02661 15.03613 15.05071 15.06162 15.08890 15.09854 16.01862 19.33063 19.34575 19.36181 19.37382 19.37825 19.39935 19.41250 19.43398 19.46038 19.47280 19.52895 19.57761 19.59516 19.63666 19.64653 49.96976 49.97992 50.00656 50.02873 50.03357 50.04947 50.07311 50.11993 66.98636 67.06218 67.08364 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 1.200271 -0.468590 -0.354829 -0.475890 -1.162151 0.704202 0.591699 0.263375 0.243202 -0.683362 0.293549 -0.748489 0.323536 0.382748 0.412343 -0.622969 0.345290 -0.623823 0.372506 -0.606850 0.262733 0.345365 -0.568959 0.267596 0.303751 -0.640405 0.273290 0.370861 -0.00000 -3.0547 5.2158 -1.2329 6.1689 -72.3449 -61.9697 -81.1775 8.9993 2.4865 -4.9259 -0.5142 9.8610 -9.3468 8.9993 2.4865 -4.9259 -114.4462 61.2740 -20.9416 15.7962 3.6211 8.5114 -13.5285 3.3463 -12.7539 17.1069 -1831.5428 -835.9481 -563.9840 234.0783 -25.3034 61.4896 -36.0960 26.3938 -24.9608 -448.1367 -506.0104 -235.1666 13.8101 34.6440 -6.3838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-022 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5594804 RMSD=3.122e-09 Dipole=0.0638322,2.397097,0.3746937 Quadrupole=3.9922729,0.2606081,-4.2528811,5.7705026,7.8109401,1.1544313 PG=C01 [X(B1F3H16O8)] 0 -0.7900212403 -0.560575246 -0.8796435536 0 -1.9010607873 -0.1302105394 -1.6055388903 0 -0.3802700124 -1.8348794635 -1.2043404564 0 0.2989786415 0.3642346374 -1.1291063056 0 -1.1254999096 -0.5125831482 0.5757761492 0 -0.3778767283 -0.8883173431 1.224348046 0 -1.4574831855 0.3930092192 0.9012885342 0 1.0568060354 3.3646928397 -0.0971398315 0 -4.197232665 2.2736033258 -1.2297310804 0 -1.8489038615 1.8575911963 1.2659126385 0 -1.049435897 2.3942916268 1.1451553793 0 0.6855041106 -1.3559339312 2.0527629725 0 1.3496342886 -0.6474195423 2.1319198241 0 -2.4740271376 2.1460200989 0.5670423048 0 1.1310969407 -2.0915510061 1.5545730673 0 0.7871751989 2.5587831909 0.3556250137 0 0.6077510826 1.8943962535 -0.3392567289 0 -3.2559044853 2.2252825384 -1.0396814357 0 -2.9296056223 1.4085723489 -1.4522083805 0 1.8462217158 -3.0798395865 0.3522545872 0 1.1355178047 -3.2449201375 -0.2798315468 0 2.3994850047 -2.3991671303 -0.0848511718 0 2.9724194667 -0.7292888503 -0.6384633341 0 2.1926484178 -0.3998365571 -1.1061259832 0 3.0200936873 -0.1790977466 0.159490965 0 2.457972645 0.8476484581 1.7699256545 0 3.0551283104 1.2025492179 2.4358962182 0 1.9462868668 1.6003064028 1.4091091958