Gaussian 16 GINC-CIBELES2-021 LAMSABHI Optimization 8h2O-BF3/ CONF43 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:.3919,-1.5424,.3348;-.2635,-2.7193,.6406;1.7244,-1.7168,.0239;-.2736,-.9525,-.7753;.2904,-.621,1.5104;1.0916,-.0192,1.662;-.6289,-.0732,1.5984;1.7079,1.9832,-1.1216;-2.4055,-2.1458,.4227;-1.8271,.6003,1.5917;-1.7438,1.3555,.9568;2.3006,.9434,1.7524;2.1484,1.6102,1.0474;-2.4669,-.0396,1.2215;3.0721,.4371,1.4866;1.6277,2.5502,-.3093;2.0795,3.3747,-.4998;-3.1901,-1.6192,.6122;-3.62,-2.0697,1.3419;-1.118,.8701,-2.578;-1.0667,.1185,-1.9688;-1.7338,.6237,-3.2708;1.7168,.9471,-2.4002;1.8579,.057,-2.0621;.7941,.9518,-2.7052;-1.3136,2.5465,-.1832;-1.4391,2.1935,-1.0738;-.3581,2.6926,-.1163; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084052/Gau-7464.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084052/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF43/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/ CONF43 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 8 9 10 10 11 12 12 13 14 16 18 20 20 20 23 23 26 26 2 3 4 5 21 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 24 25 27 28 1.3813 1.3793 1.4224 1.4971 1.789 1.0134 1.0737 1.548 1.3745 0.9939 1.6458 0.9638 0.9901 0.9777 1.7039 0.9823 0.9603 1.7307 1.841 0.9593 0.9593 0.9689 0.959 1.9182 0.9626 0.9717 0.9661 0.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 8 8 13 9 9 14 21 21 22 4 8 8 24 20 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 18 13 17 17 14 19 19 22 25 25 20 24 25 25 23 27 28 28 113.6086 107.7042 108.566 109.1821 108.6811 109.0157 115.4258 115.8732 111.206 107.669 104.5744 108.1493 105.0259 106.4692 106.476 160.7213 107.8492 106.8576 118.7332 102.3613 104.9421 109.0981 106.7874 91.2576 127.0894 155.1471 108.0604 103.6344 104.7144 157.7385 109.1815 107.948 104.2986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 5 5 16 10 12 1 5 5 16 10 12 4 6 7 8 11 13 4 6 7 8 11 13 21 12 10 23 26 16 21 12 10 23 26 16 8 3 4 1 3 1 8 3 4 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.8881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6529 174.8183 174.6651 169.968 168.1416 188.788 174.8079 179.7904 177.2793 183.006 177.7246 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 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 13 13 17 17 7 11 10 10 22 25 21 22 8 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 14 16 16 16 16 10 10 14 14 20 20 20 20 23 23 21 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 18 23 23 23 23 14 14 18 18 21 21 25 25 25 25 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 8 17 9 24 25 24 25 18 18 9 19 4 4 23 23 20 20 -176.1246 -48.0899 67.3995 146.1692 -81.3226 22.1456 154.6539 -96.7614 35.7468 -80.0576 33.752 52.9415 166.7511 75.4338 -36.3873 -56.7575 -168.5785 82.4244 -28.5179 -27.8508 -138.7931 -66.9712 170.5066 43.0246 -79.4977 -110.8068 10.659 120.3899 140.7398 -109.5293 10.7551 125.2907 -20.1145 90.6923 150.6142 21.0696 -44.1529 -156.4093 -47.6078 65.5663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 955.0029756543 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= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 40 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00193 0.00250 0.00409 0.00476 0.00681 0.00684 0.00891 0.01002 0.01138 0.01274 0.01503 0.01884 0.02108 0.02275 0.02536 0.02653 0.02870 0.03273 0.03476 0.03589 0.03696 0.04215 0.04667 0.05190 0.05297 0.05602 0.06080 0.06535 0.06718 0.07323 0.07506 0.07910 0.07988 0.08213 0.08778 0.09512 0.10120 0.10439 0.10983 0.11227 0.11669 0.12674 0.13253 0.13433 0.13950 0.15089 0.15278 0.16256 0.17047 0.17995 0.19378 0.20066 0.20928 0.23638 0.31549 0.32393 0.40878 0.42519 0.44332 0.45138 0.48294 0.49075 0.49738 0.50470 0.52293 0.53652 0.53684 0.53910 0.54760 0.55033 0.55453 0.55644 0.55672 0.55921 0.56944 1.53738 9.85999 -8.36978721e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.62269 2.64100 2.69898 2.82834 3.30929 1.89884 2.02165 3.00921 2.63792 1.88504 3.13289 1.83168 1.86613 1.84706 3.32281 1.85758 1.81808 3.32759 3.54791 1.81840 1.81808 1.84095 1.81807 3.60966 1.83357 1.83984 1.83490 1.83783 1.98417 1.87898 1.90488 1.91510 1.89012 1.88855 2.04374 2.00599 1.94069 1.83744 1.78927 1.90336 1.89296 2.02447 1.86876 2.67744 1.76159 1.87502 2.13869 1.88637 1.84264 2.10412 1.87329 1.61643 2.24256 2.68487 1.94386 1.85228 1.83578 2.75277 1.95959 1.95979 1.82153 2.69713 3.21581 3.04542 2.96397 2.91411 2.85515 2.92844 3.05378 3.13043 3.09840 3.29409 3.10582 -2.98346 -0.85033 1.09269 2.35656 -1.60022 0.18823 2.51463 -1.88664 0.43976 -1.29878 0.67500 1.05364 3.02742 1.27802 -0.83254 -1.04389 3.12873 1.30501 -0.68696 -0.55572 -2.54769 -1.08355 3.12169 1.04506 -1.03289 -2.11853 0.25774 2.21216 2.53615 -1.79261 0.22481 2.16627 -0.45328 1.66525 3.00417 0.70333 -0.98961 -2.99088 -0.86664 1.19525 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00000 -0.00001 -0.00000 0.00004 0.00003 -0.00003 -0.00002 -0.00008 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00005 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00003 -0.00061 0.00004 -0.00000 -0.00012 0.00011 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00012 0.00001 0.00001 -0.00002 -0.00014 0.00001 0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 0.00006 -0.00009 0.00002 -0.00008 0.00000 -0.00002 -0.00010 -0.00001 0.00027 0.00004 -0.00004 0.00007 -0.00017 -0.00002 -0.00019 0.00000 -0.00003 -0.00003 0.00069 0.00015 -0.00006 -0.00001 -0.00026 0.00003 -0.00003 -0.00003 -0.00059 -0.00002 0.00005 -0.00011 -0.00024 -0.00002 0.00002 0.00017 0.00000 0.00001 -0.00009 -0.00019 0.00027 0.00030 0.00020 -0.00007 -0.00006 -0.00008 -0.00008 -0.00009 -0.00008 -0.00026 -0.00027 -0.00017 -0.00018 -0.00010 -0.00003 -0.00024 -0.00018 0.00001 0.00010 0.00017 0.00026 -0.00010 -0.00020 -0.00022 -0.00031 0.00032 0.00007 0.00007 0.00016 0.00017 0.00018 0.00016 -0.00007 -0.00039 0.00000 0.00005 0.00042 0.00045 -0.00022 -0.00009 0.00002 0.00001 0.00002 0.00002 -0.00020 0.00000 -0.00005 0.00002 0.00016 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00022 0.00001 0.00000 -0.00008 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00005 0.00004 -0.00006 0.00009 -0.00004 0.00001 0.00001 0.00015 0.00000 0.00020 0.00006 -0.00000 0.00018 -0.00008 0.00000 0.00003 -0.00001 0.00006 -0.00001 0.00028 0.00011 -0.00008 -0.00002 -0.00007 -0.00004 -0.00012 -0.00007 -0.00045 0.00033 -0.00009 0.00008 -0.00007 0.00007 -0.00000 0.00005 0.00013 0.00006 -0.00009 0.00004 -0.00004 -0.00003 -0.00012 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00016 -0.00015 -0.00017 -0.00016 -0.00024 -0.00045 -0.00034 -0.00054 -0.00029 -0.00009 -0.00026 -0.00006 0.00038 0.00024 0.00059 0.00045 0.00005 -0.00025 -0.00024 -0.00002 -0.00001 -0.00014 -0.00006 0.00029 0.00023 0.00022 0.00021 -0.00021 -0.00024 0.00019 0.00027 -0.00000 -0.00001 0.00008 0.00005 -0.00081 0.00004 -0.00005 -0.00010 0.00027 0.00004 -0.00004 0.00002 -0.00003 0.00003 0.00034 0.00002 0.00001 -0.00010 -0.00020 0.00002 0.00002 0.00006 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00012 0.00010 -0.00015 0.00011 -0.00012 0.00001 -0.00000 0.00005 -0.00001 0.00046 0.00010 -0.00004 0.00024 -0.00025 -0.00002 -0.00016 -0.00001 0.00003 -0.00004 0.00097 0.00025 -0.00014 -0.00003 -0.00032 -0.00002 -0.00015 -0.00010 -0.00104 0.00030 -0.00004 -0.00003 -0.00031 0.00005 0.00001 0.00022 0.00013 0.00006 -0.00019 -0.00014 0.00024 0.00027 0.00008 -0.00007 -0.00006 -0.00008 -0.00006 -0.00009 -0.00007 -0.00042 -0.00042 -0.00034 -0.00034 -0.00034 -0.00048 -0.00058 -0.00072 -0.00028 0.00001 -0.00008 0.00021 0.00028 0.00004 0.00038 0.00015 0.00037 -0.00018 -0.00017 0.00014 0.00015 0.00004 0.00010 0.00021 -0.00016 0.00022 0.00026 0.00020 0.00021 -0.00003 0.00018 2.62268 2.64099 2.69905 2.82839 3.30848 1.89888 2.02160 3.00911 2.63819 1.88508 3.13285 1.83170 1.86609 1.84709 3.32315 1.85760 1.81809 3.32750 3.54772 1.81842 1.81810 1.84102 1.81808 3.60961 1.83359 1.83987 1.83490 1.83786 1.98418 1.87897 1.90487 1.91511 1.89011 1.88856 2.04385 2.00610 1.94055 1.83755 1.78915 1.90337 1.89296 2.02452 1.86875 2.67790 1.76169 1.87498 2.13894 1.88611 1.84262 2.10396 1.87328 1.61646 2.24252 2.68585 1.94411 1.85215 1.83576 2.75244 1.95958 1.95963 1.82143 2.69609 3.21611 3.04538 2.96395 2.91380 2.85520 2.92845 3.05399 3.13056 3.09846 3.29390 3.10567 -2.98322 -0.85006 1.09277 2.35649 -1.60028 0.18815 2.51457 -1.88673 0.43969 -1.29920 0.67458 1.05330 3.02708 1.27769 -0.83302 -1.04447 3.12801 1.30472 -0.68695 -0.55580 -2.54748 -1.08327 3.12173 1.04544 -1.03274 -2.11817 0.25756 2.21199 2.53629 -1.79246 0.22484 2.16638 -0.45307 1.66509 3.00439 0.70358 -0.98941 -2.99067 -0.86667 1.19543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.001518 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.166607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 5 5 6 7 8 8 9 10 10 11 12 12 13 14 16 18 20 20 20 23 23 26 26 2 3 4 5 21 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 24 25 27 28 1.3879 1.3976 1.4282 1.4967 1.7512 1.0048 1.0698 1.5924 1.3959 0.9975 1.6579 0.9693 0.9875 0.9774 1.7584 0.983 0.9621 1.7609 1.8775 0.9623 0.9621 0.9742 0.9621 1.9101 0.9703 0.9736 0.971 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 8 8 13 9 9 14 21 21 22 4 8 8 24 20 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 18 13 17 17 14 19 19 22 25 25 20 24 25 25 23 27 28 28 113.6843 107.6578 109.1414 109.7274 108.2959 108.2058 117.0976 114.935 111.1934 105.2777 102.5176 109.0544 108.4587 115.9938 107.0718 153.4059 100.9319 107.4307 122.5382 108.0809 105.5753 120.5573 107.3315 92.6148 128.4895 153.832 111.3748 106.1281 105.1827 157.722 112.2763 112.2874 104.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 5 16 10 12 1 5 5 16 10 4 6 7 8 11 13 4 6 7 8 11 21 12 10 23 26 16 21 12 10 23 26 8 3 4 1 3 1 8 3 4 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 154.5341 -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 = -0.0001 184.2524 174.4895 169.8231 166.9663 163.5879 167.7872 174.9684 179.3603 177.5251 188.7375 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 2 3 5 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 13 13 17 17 7 11 10 10 22 25 21 22 8 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 14 16 16 16 16 10 10 14 14 20 20 20 20 23 21 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 18 23 23 23 23 14 14 18 18 21 21 25 25 25 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 8 17 9 24 25 24 25 18 18 9 19 4 4 23 23 20 -170.9396 -48.7201 62.6065 135.0209 -91.686 10.7847 144.0777 -108.0967 25.1964 -74.4144 38.6748 60.369 173.4582 73.2253 -47.7012 -59.8105 179.2629 74.7713 -39.36 -31.8403 -145.9717 -62.0828 178.8595 59.8776 -59.1801 -121.383 14.7675 126.7475 145.3108 -102.7092 12.8805 124.1184 -25.9713 95.4118 172.1261 40.2976 -56.7005 -171.3649 -49.655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299039256 0 0 0 0 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:.3919,-1.5424,.3348;-.2635,-2.7193,.6406;1.7244,-1.7168,.0239;-.2736,-.9525,-.7753;.2904,-.621,1.5104;1.0916,-.0192,1.662;-.6289,-.0732,1.5984;1.7079,1.9832,-1.1216;-2.4055,-2.1457,.4227;-1.8271,.6003,1.5917;-1.7438,1.3555,.9568;2.3006,.9434,1.7524;2.1484,1.6102,1.0474;-2.4669,-.0396,1.2215;3.0721,.4371,1.4866;1.6277,2.5502,-.3093;2.0795,3.3747,-.4998;-3.1901,-1.6192,.6122;-3.62,-2.0696,1.342;-1.118,.8701,-2.578;-1.0667,.1185,-1.9688;-1.7338,.6237,-3.2707;1.7168,.9471,-2.4002;1.8579,.057,-2.0621;.7941,.9518,-2.7052;-1.3136,2.5465,-.1832;-1.4391,2.1935,-1.0738;-.3581,2.6926,-.1163; 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0.6494011 0.4670314 0.4313344 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. 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= 1.49D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 8.16727710e-01 8.40215261e-01 -4.75405155e-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 0.000218956 -0.000404154 0.004439388 -0.006020490 -0.005683200 0.001850004 0.007670557 0.001197734 -0.001196249 -0.004784119 0.006180732 -0.006628001 0.000463651 0.001805370 0.002052684 -0.002534700 -0.002219772 -0.001016755 0.003305829 -0.002020421 -0.001124171 0.001137093 -0.000186057 -0.001748923 0.005394273 -0.003456304 -0.001390550 -0.002354804 0.001439228 0.001352773 -0.001054596 0.000040455 0.000205293 -0.000692206 0.000533784 0.002035481 0.000674628 0.001096522 -0.000938793 -0.001598848 -0.000134897 -0.000693255 0.003294599 -0.001038345 -0.000327579 -0.003345810 0.000308636 0.002760133 0.001609271 0.003049645 -0.000666607 0.000053105 0.004813682 -0.000220732 -0.002667497 -0.002434425 0.002096764 0.002181983 0.004361820 0.001373024 0.000490463 -0.004500346 0.002591230 -0.002202097 -0.000487409 -0.002554608 0.000998916 0.001952469 0.000388216 0.000495361 -0.004125765 0.000991365 -0.003029845 -0.000423625 -0.001550964 -0.001668147 0.000557414 0.002730906 -0.000114288 -0.001249024 -0.004398263 0.004078763 0.001026252 -0.000411812 0.007670557 0.002664060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.511040451199 -936.511041100601 -0.000000649402 -936.511041091281 0.000000009320 -936.511041114595 -0.000000023314 -936.511041114711 -0.000000000116 -936.511041114771 -0.000000000060 -936.511041115 6 9.336471115871e+02 -4.144843575555e+03 1.312841917429e+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) PT26283S Fri May 5 10:44:47 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 0.996149 -0.345696 -0.416303 -0.483190 -0.899784 0.529949 0.535691 0.433163 0.288754 -0.748265 0.437818 -0.652492 0.409546 0.375276 0.273907 -0.770848 0.302785 -0.559733 0.267512 -0.668488 0.324049 0.304212 -0.578941 0.273119 0.340976 -0.619190 0.328497 0.321529 -0.00000 -24.65797 -24.65671 -24.64646 -19.16423 -19.16412 -19.15607 -19.15357 -19.14430 -19.14055 -19.13596 -19.12532 -6.87441 -1.21271 -1.17161 -1.16436 -1.06875 -1.05515 -1.04987 -1.03905 -1.03422 -1.02613 -1.02238 -1.01040 -0.60671 -0.58923 -0.58221 -0.57594 -0.56303 -0.55718 -0.55252 -0.55124 -0.53682 -0.53330 -0.51372 -0.50650 -0.45447 -0.44824 -0.43541 -0.43493 -0.43145 -0.41971 -0.41529 -0.40799 -0.40328 -0.40107 -0.39212 -0.38395 -0.37965 -0.36837 -0.35769 -0.35257 -0.34764 -0.34154 -0.33804 -0.33389 -0.32064 -0.02049 0.00081 0.00928 0.02612 0.04032 0.06286 0.06407 0.07145 0.09097 0.09530 0.09962 0.11022 0.11830 0.12404 0.13288 0.13984 0.14262 0.14463 0.15406 0.15646 0.16463 0.17237 0.17479 0.18299 0.18941 0.19568 0.20276 0.20369 0.21225 0.21689 0.21993 0.22553 0.22609 0.23360 0.23624 0.24497 0.24724 0.25044 0.25643 0.26404 0.27476 0.27988 0.28226 0.28564 0.29144 0.29777 0.30328 0.30728 0.30930 0.31530 0.33205 0.34685 0.36057 0.36792 0.37119 0.37449 0.38257 0.38654 0.40418 0.43109 0.43637 0.44423 0.46431 0.46683 0.48483 0.48889 0.49665 0.50319 0.52030 0.52681 0.52955 0.53801 0.54506 0.55163 0.56125 0.56905 0.58023 0.59731 0.60287 0.61770 0.62630 0.62909 0.63966 0.64847 0.65861 0.67645 0.70666 0.76886 0.91082 0.93443 0.94479 0.94672 0.95831 0.97193 0.97957 0.98632 0.99344 1.00052 1.01708 1.02158 1.03289 1.04201 1.04529 1.04980 1.05248 1.05888 1.06139 1.08207 1.08521 1.09318 1.10262 1.12082 1.14809 1.17051 1.23826 1.24400 1.25218 1.26222 1.27410 1.28225 1.29050 1.30352 1.31404 1.32874 1.33617 1.34348 1.35778 1.36570 1.37131 1.37536 1.38794 1.39160 1.39286 1.42586 1.42932 1.43280 1.44942 1.45307 1.46061 1.46333 1.48228 1.49454 1.50344 1.53032 1.53520 1.55635 1.56701 1.57795 1.59233 1.59626 1.60881 1.63058 1.64118 1.68806 1.70443 1.71613 1.72245 1.72905 1.75204 1.76234 1.77590 1.80522 1.81671 1.85714 1.89129 1.99105 1.99488 2.00360 2.01248 2.02001 2.05725 2.12567 2.15265 2.15867 2.16298 2.17738 2.21614 2.23853 2.25312 2.25844 2.29237 2.30370 2.31430 2.33497 2.34530 2.38365 2.41413 2.42324 2.47216 2.50789 2.52186 2.55360 2.59309 2.62985 2.65112 2.66024 2.69632 2.70721 2.72470 2.77006 2.78758 2.82196 2.86193 2.87958 3.04830 3.05598 3.08842 3.09826 3.11114 3.11435 3.12388 3.13404 3.13606 3.15765 3.16780 3.17571 3.18222 3.20606 3.23488 3.27039 3.27409 3.29276 3.30259 3.30983 3.32098 3.33088 3.35505 3.47878 3.60778 3.65161 3.68169 3.68678 3.69962 3.72638 3.73993 3.78160 3.79574 3.80144 3.81389 3.82734 3.83251 3.85490 3.85992 3.88015 3.88815 3.89418 3.90119 3.91046 3.92120 3.92487 3.94574 3.96213 3.98517 4.08850 4.23390 4.25081 4.37874 4.65749 4.68136 4.96687 4.98070 4.98731 4.99994 5.01654 5.02288 5.03890 5.10292 5.32062 5.36533 5.37670 5.38569 5.39175 5.43038 5.48323 5.55564 5.62596 5.63510 5.63853 5.65065 5.65924 5.66940 5.70153 5.84134 6.34164 6.34278 6.38036 6.42015 6.43285 6.47587 6.50948 6.62518 6.69945 14.56341 49.85444 49.86179 49.88164 49.89744 49.91692 49.92258 49.94719 49.95968 66.82790 66.84454 66.86325 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 0.962775 -0.301140 -0.391186 -0.463352 -0.917887 0.549927 0.520705 0.409917 0.282666 -0.708241 0.415831 -0.654428 0.381935 0.374688 0.275156 -0.750853 0.306781 -0.568919 0.271823 -0.660711 0.301803 0.311117 -0.602498 0.287553 0.336102 -0.631522 0.336786 0.325172 -0.00000 8.53869062e-01 4.42281048e-01 -3.72183754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1703 1.1242 -0.9460 2.6209 -57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173 12.6692 -2.6919 -9.9773 -5.6951 0.4011 -11.9173 -6.0407 -11.0576 -40.1706 19.9607 0.9064 39.8340 -5.0510 20.2902 -23.1319 -7.8001 -1104.1374 -890.4405 -844.1597 -19.7369 22.4968 -61.7258 -118.4014 18.0663 -54.1636 -454.4248 -428.2860 -275.0013 -3.4042 -18.7187 11.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5110411 6.801E-9 1.149E-5 4.7382116,-4.4130796,-0.325132,10.2975437,4.1300881,-5.1267424 C01 [X(B1F3H16O8)] 0.2314969 0.6626938 -0.7552958 0.000002947 0.000033169 0.000001304 -0.000007553 -0.000021189 0.000005011 0.000011114 -0.000001360 -0.000000755 -0.000013877 -0.000012253 -0.000009686 -0.000000655 -0.000005006 0.000003637 -0.000025268 -0.000001010 0.000001199 0.000020573 -0.000012896 0.000012218 -0.000003084 -0.000000796 -0.000017320 0.000004882 -0.000003601 0.000005338 0.000000292 0.000017236 -0.000031346 -0.000012594 -0.000009285 0.000020997 0.000014708 -0.000006236 0.000000400 -0.000011160 0.000006708 -0.000003726 0.000010682 -0.000007795 0.000012781 0.000005536 0.000011357 0.000004979 0.000010069 -0.000010713 0.000025157 -0.000003011 0.000007690 -0.000010799 -0.000007663 0.000006397 -0.000011091 -0.000001339 -0.000003792 0.000004193 0.000004889 0.000012865 0.000008525 0.000013687 0.000005408 0.000013832 -0.000006610 -0.000002674 -0.000003433 0.000017712 0.000009048 0.000004601 0.000001202 -0.000006812 -0.000005718 -0.000012952 -0.000004040 -0.000004225 -0.000021198 0.000018385 -0.000018555 -0.000000306 -0.000012817 -0.000004490 0.000008979 -0.000005988 -0.000003028 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; Gaussian 16 GINC-CIBELES2-021 LAMSABHI Optimization 8h2O-BF3/ CONF43 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; Optimization 8h2O-BF3/ CONF43 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/CONF43/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 8 9 10 10 11 12 12 13 14 16 18 20 20 20 23 23 26 26 2 3 4 5 21 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 19 21 22 25 24 25 27 28 1.3879 1.3976 1.4282 1.4967 1.7512 1.0048 1.0698 1.5924 1.3959 0.9975 1.6579 0.9693 0.9875 0.9774 1.7584 0.983 0.9621 1.7609 1.8775 0.9623 0.9621 0.9742 0.9621 1.9101 0.9703 0.9736 0.971 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 10 8 8 13 9 9 14 21 21 22 4 8 8 24 20 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 14 16 16 16 18 18 18 20 20 20 21 23 23 23 25 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 18 13 17 17 14 19 19 22 25 25 20 24 25 25 23 27 28 28 113.6843 107.6578 109.1414 109.7274 108.2959 108.2058 117.0976 114.935 111.1934 105.2777 102.5176 109.0544 108.4587 115.9938 107.0718 153.4059 100.9319 107.4307 122.5382 108.0809 105.5753 120.5573 107.3315 92.6148 128.4895 153.832 111.3748 106.1281 105.1827 157.722 112.2763 112.2874 104.3659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 5 5 16 10 12 1 5 5 16 10 12 4 6 7 8 11 13 4 6 7 8 11 13 21 12 10 23 26 16 21 12 10 23 26 16 8 3 4 1 3 1 8 3 4 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 154.5341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.2524 174.4895 169.8231 166.9663 163.5879 167.7872 174.9684 179.3603 177.5251 188.7375 177.9503 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 6 6 1 1 7 7 7 7 14 14 6 6 15 15 19 13 13 17 17 7 11 10 10 22 25 21 22 8 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 14 16 16 16 16 10 10 14 14 20 20 20 20 23 23 21 21 21 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 16 16 16 16 18 23 23 23 23 14 14 18 18 21 21 25 25 25 25 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 8 17 8 17 9 24 25 24 25 18 18 9 19 4 4 23 23 20 20 -170.9396 -48.7201 62.6065 135.0209 -91.686 10.7847 144.0777 -108.0967 25.1964 -74.4144 38.6748 60.369 173.4582 73.2253 -47.7012 -59.8105 179.2629 74.7713 -39.36 -31.8403 -145.9717 -62.0828 178.8595 59.8776 -59.1801 -121.383 14.7675 126.7475 145.3108 -102.7092 12.8805 124.1184 -25.9713 95.4118 172.1261 40.2976 -56.7005 -171.3649 -49.655 68.4826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00079 0.00107 0.00115 0.00181 0.00313 0.00367 0.00397 0.00455 0.00501 0.00607 0.00649 0.00697 0.00754 0.00912 0.01004 0.01155 0.01183 0.01217 0.01470 0.01580 0.01598 0.01755 0.01864 0.02042 0.02203 0.02241 0.02330 0.02523 0.02629 0.02893 0.03011 0.03145 0.03297 0.03448 0.03829 0.04598 0.05241 0.05531 0.06214 0.06432 0.06811 0.07060 0.07649 0.08113 0.08543 0.08719 0.09454 0.09748 0.10493 0.12410 0.13025 0.13638 0.16770 0.20246 0.25226 0.26389 0.27957 0.29344 0.38150 0.40093 0.41464 0.41781 0.45890 0.46242 0.48580 0.49254 0.49446 0.49964 0.50287 0.50565 0.50807 0.53958 0.54011 0.54052 0.54091 1.02785 1.48040 Angle between quadratic step and forces= 77.23 degrees. 1 2 3 0.00122983 0.00000220 0.00000000 0.00000169 0.00000022 0.00000022 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 A44 A45 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 2.62269 2.64100 2.69898 2.82834 3.30929 1.89884 2.02165 3.00921 2.63792 1.88504 3.13289 1.83168 1.86613 1.84706 3.32281 1.85758 1.81808 3.32759 3.54791 1.81840 1.81808 1.84095 1.81807 3.60966 1.83357 1.83984 1.83490 1.83783 1.98417 1.87898 1.90488 1.91510 1.89012 1.88855 2.04374 2.00599 1.94069 1.83744 1.78927 1.90336 1.89296 2.02447 1.86876 2.67744 1.76159 1.87502 2.13869 1.88637 1.84264 2.10412 1.87329 1.61643 2.24256 2.68487 1.94386 1.85228 1.83578 2.75277 1.95959 1.95979 1.82153 2.69713 3.21581 3.04542 2.96397 2.91411 2.85515 2.92844 3.05378 3.13043 3.09840 3.29409 3.10582 -2.98346 -0.85033 1.09269 2.35656 -1.60022 0.18823 2.51463 -1.88664 0.43976 -1.29878 0.67500 1.05364 3.02742 1.27802 -0.83254 -1.04389 3.12873 1.30501 -0.68696 -0.55572 -2.54769 -1.08355 3.12169 1.04506 -1.03289 -2.11853 0.25774 2.21216 2.53615 -1.79261 0.22481 2.16627 -0.45328 1.66525 3.00417 0.70333 -0.98961 -2.99088 -0.86664 1.19525 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00000 -0.00001 -0.00000 0.00004 0.00003 -0.00003 -0.00002 -0.00008 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00005 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00014 0.00007 -0.00179 -0.00008 -0.00029 0.00036 0.00059 0.00002 0.00004 -0.00002 -0.00010 -0.00001 0.00117 0.00003 -0.00002 -0.00057 -0.00019 0.00002 0.00002 0.00009 0.00002 -0.00014 -0.00000 0.00003 0.00004 0.00001 0.00007 -0.00015 -0.00002 0.00008 0.00002 -0.00001 0.00027 0.00012 -0.00022 0.00071 -0.00002 0.00003 0.00000 0.00151 0.00009 0.00065 0.00063 -0.00011 0.00064 -0.00019 -0.00001 0.00006 -0.00011 -0.00048 -0.00020 0.00350 0.00008 -0.00042 -0.00002 -0.00088 -0.00040 -0.00083 -0.00020 -0.00288 0.00071 -0.00009 0.00022 -0.00033 0.00005 0.00017 -0.00047 0.00001 0.00016 0.00003 0.00011 0.00124 0.00142 0.00095 -0.00067 -0.00057 -0.00076 -0.00066 -0.00086 -0.00076 -0.00019 0.00005 0.00011 0.00036 -0.00062 -0.00193 -0.00069 -0.00200 -0.00049 0.00055 -0.00073 0.00031 0.00064 -0.00018 0.00259 0.00177 0.00015 -0.00024 -0.00038 0.00087 0.00073 -0.00141 -0.00062 0.00138 0.00123 -0.00032 0.00016 0.00058 0.00123 0.00095 0.00084 -0.00002 -0.00006 0.00014 0.00007 -0.00179 -0.00008 -0.00029 0.00036 0.00059 0.00002 0.00004 -0.00002 -0.00010 -0.00001 0.00117 0.00003 -0.00002 -0.00057 -0.00019 0.00002 0.00002 0.00009 0.00002 -0.00014 -0.00000 0.00003 0.00004 0.00001 0.00007 -0.00015 -0.00002 0.00008 0.00002 -0.00001 0.00027 0.00012 -0.00022 0.00071 -0.00002 0.00003 0.00000 0.00151 0.00009 0.00065 0.00063 -0.00011 0.00064 -0.00019 -0.00001 0.00006 -0.00011 -0.00048 -0.00020 0.00351 0.00008 -0.00042 -0.00002 -0.00088 -0.00040 -0.00083 -0.00020 -0.00288 0.00071 -0.00009 0.00022 -0.00033 0.00005 0.00017 -0.00047 0.00001 0.00016 0.00003 0.00011 0.00124 0.00142 0.00095 -0.00067 -0.00057 -0.00076 -0.00066 -0.00086 -0.00076 -0.00019 0.00005 0.00011 0.00036 -0.00062 -0.00193 -0.00069 -0.00201 -0.00049 0.00055 -0.00073 0.00031 0.00064 -0.00018 0.00259 0.00177 0.00015 -0.00024 -0.00038 0.00087 0.00073 -0.00141 -0.00062 0.00138 0.00123 -0.00032 0.00016 0.00058 0.00123 0.00095 0.00084 2.62266 2.64094 2.69911 2.82841 3.30750 1.89876 2.02136 3.00957 2.63851 1.88506 3.13293 1.83166 1.86602 1.84705 3.32398 1.85761 1.81806 3.32702 3.54772 1.81842 1.81810 1.84104 1.81809 3.60952 1.83357 1.83988 1.83493 1.83784 1.98424 1.87884 1.90485 1.91519 1.89014 1.88853 2.04401 2.00611 1.94048 1.83815 1.78925 1.90339 1.89296 2.02599 1.86885 2.67808 1.76222 1.87491 2.13934 1.88617 1.84262 2.10418 1.87318 1.61596 2.24236 2.68838 1.94393 1.85186 1.83577 2.75188 1.95919 1.95895 1.82133 2.69425 3.21652 3.04533 2.96419 2.91378 2.85519 2.92861 3.05330 3.13043 3.09856 3.29412 3.10592 -2.98222 -0.84890 1.09364 2.35589 -1.60080 0.18747 2.51397 -1.88750 0.43899 -1.29897 0.67506 1.05375 3.02777 1.27740 -0.83448 -1.04458 3.12672 1.30451 -0.68642 -0.55645 -2.54738 -1.08291 3.12151 1.04765 -1.03112 -2.11838 0.25751 2.21178 2.53702 -1.79189 0.22339 2.16566 -0.45190 1.66648 3.00384 0.70348 -0.98903 -2.98965 -0.86569 1.19608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.004406 0.001231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834135e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 961.8739987507 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) -0.0304933261 0.000000 1.387865 0.000000 1.397558 2.331870 0.000000 1.428236 2.273447 2.310960 0.000000 1.496691 2.351274 2.346600 2.369740 0.000000 2.149380 3.159759 2.440476 3.026195 1.004821 0.000000 2.175930 2.916921 3.237545 2.476065 1.069814 1.712136 0.000000 4.060795 5.446402 3.635865 3.908946 3.906272 3.377280 4.107693 0.000000 2.654825 2.084527 3.990130 2.506673 3.089349 4.091046 2.884854 6.166808 0.000000 3.323658 3.923328 4.472332 3.099157 2.462907 3.003104 1.395929 4.710726 3.103572 0.000000 3.575586 4.409386 4.566088 3.060944 2.871604 3.243075 1.910564 4.139394 3.664350 0.987511 0.000000 3.574120 4.654823 3.368653 4.338243 2.593421 1.592407 3.085937 3.010711 5.672634 4.122932 4.153420 0.000000 3.865082 5.104725 3.610804 4.335197 3.029467 2.119732 3.345374 2.182199 5.974385 4.188599 3.984795 0.982992 0.000000 3.321373 3.643981 4.619618 2.933112 2.815728 3.576171 1.869604 5.324272 2.365165 0.977423 1.600235 4.882847 4.989699 0.000000 3.906908 4.915327 3.382674 4.813785 3.166665 2.191866 3.852886 3.327773 6.216014 4.997631 5.049659 0.962087 1.564339 5.697086 0.000000 4.462631 5.835591 4.218727 4.380886 3.966429 3.336535 4.020804 0.997519 6.412139 4.491510 3.908200 2.717686 1.760887 5.239975 3.193631 0.000000 5.402845 6.780136 5.065550 5.287710 4.913490 4.236673 4.953929 1.579888 7.359455 5.343454 4.704163 3.399675 2.418552 6.114763 3.753991 0.962257 0.000000 3.374334 3.001720 4.752846 3.024233 3.515614 4.493711 3.014132 6.474555 0.969282 2.786062 3.366020 6.027939 6.272455 1.877476 6.677879 6.615143 7.539328 0.000000 4.057427 3.440936 5.430712 3.909199 4.098234 5.074948 3.627867 7.333696 1.538147 3.383456 4.092810 6.612394 6.951247 2.507422 7.244568 7.430758 8.360282 0.962087 0.000000 3.904172 4.908283 4.147939 2.660460 4.495876 4.764169 4.329388 3.437791 4.778993 4.393584 3.726148 5.491402 4.991530 4.398084 5.996449 4.022208 4.615441 4.948694 5.909551 0.000000 3.085054 3.983458 3.513682 1.751201 3.815864 4.238054 3.691831 3.659865 3.845595 3.866082 3.379234 5.201515 4.866076 3.752345 5.708519 4.233521 4.970391 4.093754 5.049554 0.974191 0.000000 4.624420 5.476669 4.887191 3.296688 5.336229 5.675643 5.138962 4.319411 5.182269 5.093630 4.434438 6.448810 5.950138 4.967813 6.938084 4.921064 5.445366 5.310464 6.251499 0.962083 1.559829 0.000000 3.604728 4.881956 2.908660 3.333392 4.075020 3.802232 4.471393 1.657854 5.807577 5.220363 4.734822 3.897045 3.358912 5.580359 4.012699 2.645064 3.159944 6.283375 7.173515 2.835204 2.973699 3.588867 0.000000 2.842669 4.059452 1.972909 2.840777 3.483545 3.278967 4.055504 2.205105 5.222042 4.994822 4.683182 3.596408 3.297893 5.290218 3.638031 3.092198 3.757867 5.806115 6.648409 3.142539 2.971471 3.906725 0.970285 0.000000 3.639656 4.860746 3.236166 2.987060 4.232181 4.159079 4.456621 2.143158 5.486148 5.006914 4.439484 4.502858 3.953675 5.253506 4.761720 3.044186 3.579831 5.891536 6.821636 1.910148 2.183460 2.619496 0.973603 1.544076 0.000000 4.272299 5.401764 4.853454 3.513722 3.822644 3.875312 3.179679 3.138674 4.969304 2.722289 1.758356 4.316006 3.755976 3.255760 5.143581 2.912111 3.518579 4.797402 5.637459 2.893126 3.030004 3.624850 3.913289 4.220961 3.536155 0.000000 4.151362 5.277131 4.653015 3.155429 4.051242 4.190583 3.539366 3.073575 4.876325 3.221719 2.308471 4.739129 4.158748 3.538649 5.472303 3.144533 3.740145 4.784520 5.694004 1.965471 2.252687 2.662830 3.468965 3.835416 2.894456 0.970985 0.000000 4.265886 5.521822 4.608042 3.740746 3.718435 3.521598 3.270639 2.346447 5.435427 3.148832 2.309705 3.639885 2.951326 3.834823 4.426605 1.969554 2.570661 5.388467 6.220793 3.186565 3.376840 4.023744 3.433831 3.807380 3.272931 0.972537 1.535330 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:-1.023,-1.049,-.604;-2.3327,-1.4466,-.8339;-.0738,-1.8345,-1.2636;-.9022,.3098,-1.0269;-.7429,-1.1082,.8651;.1263,-1.5249,1.1489;-.9272,-.1981,1.3964;2.8846,-.0522,-.1275;-3.2713,.3061,-.2078;-1.1877,1.0477,1.9696;-.4317,1.6222,1.6981;1.5339,-2.0366,1.6898;2.2112,-1.3527,1.4904;-1.9929,1.3348,1.4956;1.852,-2.8655,1.3192;3.0481,.0583,.8504;3.9924,.1987,.9706;-3.4753,1.0499,.3793;-4.3393,.8536,.7542;.8421,2.1806,-1.7587;.0283,1.6564,-1.6495;.6609,2.8571,-2.4184;2.3214,-.2366,-1.6758;1.5887,-.8716,-1.7123;1.9298,.6193,-1.9249;1.1173,2.2214,1.121;1.1005,2.4324,.1734;1.8246,1.5596,1.2083; 0.6494011 0.4670314 0.4313344 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= 1.49D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511041114724 -936.511041115 1 9.336471034711e+02 -4.144843558176e+03 1.312841908165e+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= 870000000 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 83.95% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 3.98D+01 1.23D+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= 2.49D+00 1.77D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.61D-02 2.01D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.48D-05 1.13D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.68D-07 3.69D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.62D-10 8.85D-07. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.21D-13 3.30D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.456 -1.954 83.596 0.895 -0.339 78.367 102.455 -1.212 100.764 0.724 0.173 93.441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7328.500S Fri May 5 11:00:04 2023 -24.65797 -24.65671 -24.64646 -19.16423 -19.16412 -19.15607 -19.15357 -19.14431 -19.14055 -19.13596 -19.12532 -6.87441 -1.21271 -1.17161 -1.16435 -1.06875 -1.05515 -1.04987 -1.03905 -1.03422 -1.02613 -1.02238 -1.01040 -0.60671 -0.58923 -0.58221 -0.57594 -0.56303 -0.55718 -0.55252 -0.55124 -0.53682 -0.53330 -0.51372 -0.50650 -0.45447 -0.44824 -0.43541 -0.43493 -0.43145 -0.41971 -0.41529 -0.40799 -0.40328 -0.40107 -0.39212 -0.38395 -0.37965 -0.36837 -0.35769 -0.35257 -0.34764 -0.34154 -0.33804 -0.33389 -0.32064 -0.02049 0.00081 0.00928 0.02612 0.04032 0.06286 0.06407 0.07145 0.09097 0.09530 0.09962 0.11022 0.11830 0.12404 0.13288 0.13984 0.14262 0.14463 0.15406 0.15646 0.16463 0.17237 0.17479 0.18299 0.18941 0.19568 0.20276 0.20369 0.21225 0.21689 0.21993 0.22553 0.22609 0.23360 0.23624 0.24497 0.24724 0.25044 0.25643 0.26404 0.27476 0.27988 0.28226 0.28564 0.29144 0.29777 0.30328 0.30728 0.30930 0.31530 0.33205 0.34685 0.36057 0.36792 0.37119 0.37449 0.38257 0.38654 0.40418 0.43109 0.43637 0.44423 0.46431 0.46683 0.48483 0.48889 0.49665 0.50319 0.52030 0.52681 0.52955 0.53801 0.54506 0.55163 0.56125 0.56905 0.58023 0.59731 0.60287 0.61770 0.62630 0.62909 0.63966 0.64847 0.65861 0.67645 0.70666 0.76886 0.91082 0.93443 0.94479 0.94672 0.95831 0.97193 0.97957 0.98632 0.99344 1.00052 1.01708 1.02158 1.03289 1.04201 1.04529 1.04980 1.05248 1.05888 1.06139 1.08207 1.08521 1.09318 1.10262 1.12082 1.14809 1.17051 1.23826 1.24400 1.25218 1.26222 1.27410 1.28225 1.29050 1.30352 1.31404 1.32874 1.33617 1.34348 1.35778 1.36570 1.37131 1.37536 1.38794 1.39160 1.39286 1.42586 1.42932 1.43280 1.44942 1.45307 1.46061 1.46333 1.48228 1.49454 1.50344 1.53032 1.53520 1.55635 1.56701 1.57795 1.59233 1.59626 1.60881 1.63058 1.64118 1.68806 1.70443 1.71613 1.72245 1.72905 1.75204 1.76234 1.77590 1.80522 1.81671 1.85714 1.89129 1.99105 1.99488 2.00360 2.01248 2.02001 2.05725 2.12567 2.15265 2.15867 2.16298 2.17738 2.21614 2.23853 2.25312 2.25844 2.29237 2.30370 2.31431 2.33497 2.34530 2.38365 2.41413 2.42324 2.47216 2.50789 2.52186 2.55360 2.59309 2.62985 2.65112 2.66024 2.69632 2.70721 2.72470 2.77006 2.78758 2.82196 2.86193 2.87958 3.04830 3.05598 3.08842 3.09826 3.11114 3.11435 3.12388 3.13404 3.13606 3.15765 3.16780 3.17571 3.18222 3.20606 3.23488 3.27039 3.27409 3.29276 3.30259 3.30983 3.32098 3.33088 3.35505 3.47878 3.60778 3.65161 3.68169 3.68678 3.69962 3.72638 3.73993 3.78160 3.79574 3.80144 3.81389 3.82734 3.83251 3.85490 3.85992 3.88015 3.88815 3.89418 3.90119 3.91046 3.92120 3.92487 3.94574 3.96213 3.98517 4.08850 4.23390 4.25081 4.37874 4.65749 4.68136 4.96687 4.98070 4.98731 4.99994 5.01654 5.02288 5.03890 5.10292 5.32062 5.36533 5.37670 5.38569 5.39175 5.43038 5.48323 5.55564 5.62596 5.63510 5.63853 5.65065 5.65924 5.66940 5.70153 5.84134 6.34164 6.34278 6.38036 6.42015 6.43285 6.47587 6.50948 6.62518 6.69945 14.56341 49.85444 49.86179 49.88164 49.89744 49.91692 49.92258 49.94719 49.95968 66.82790 66.84454 66.86326 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 0.962776 -0.301140 -0.391186 -0.463352 -0.917887 0.549927 0.520705 0.409917 0.282667 -0.708241 0.415830 -0.654428 0.381935 0.374688 0.275156 -0.750853 0.306781 -0.568919 0.271823 -0.660711 0.301803 0.311117 -0.602498 0.287553 0.336102 -0.631522 0.336786 0.325172 -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 0.962776 -0.301140 -0.391186 -0.463352 0.152745 0.082278 0.002663 -0.034155 -0.014429 -0.047791 0.021157 0.030435 -0.00000 8.53868971e-01 4.42280343e-01 -3.72183937e-01 8.94557042e+01 -1.95383072e+00 8.35960451e+01 8.94798335e-01 -3.39366348e-01 7.83672025e+01 -4.3336 -2.2889 -0.0013 -0.0003 0.0005 2.9299 31.4329 38.6902 54.4546 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 31.4287 38.6772 54.4517 58.7382 61.5166 71.1808 86.7093 94.2818 109.5045 126.6342 132.0412 163.5335 164.4440 193.6234 195.9662 201.7880 210.1112 222.3920 258.7453 266.8546 287.4692 292.5169 306.8556 315.1520 323.2105 329.2461 355.5942 377.9793 414.8961 461.6725 478.2745 482.0895 496.3793 500.1817 526.2518 532.5473 550.4529 589.4801 614.3642 664.6539 712.0367 738.6909 745.3482 768.7538 788.3315 826.7934 853.7253 940.7612 1017.0312 1030.2459 1084.1096 1112.9688 1268.7296 1338.6737 1603.2212 1638.1970 1639.3259 1661.1982 1668.2201 1690.8311 1706.9453 1777.1410 2040.3511 3042.3817 3183.9872 3389.2191 3473.2232 3591.6497 3631.4062 3657.8992 3671.5433 3726.5593 3741.2232 3749.3552 3873.8720 3878.5151 3884.9607 3888.6750 5.8848 9.5296 6.9117 6.5196 6.0194 5.3661 6.4897 7.5546 7.7423 6.2042 6.7603 4.9027 5.5092 2.2691 2.2698 3.8299 3.0132 6.1915 5.8422 5.4323 4.3557 1.8624 1.2861 1.4647 1.5201 1.1455 6.3430 1.1299 6.6067 1.1152 1.1631 1.4954 2.8150 2.2198 1.2488 3.5979 1.4041 1.0825 1.0745 1.0725 1.0628 1.1706 4.4630 1.0765 1.0683 1.0777 1.1021 7.5787 4.4619 1.2100 1.3459 2.0527 1.2270 1.1576 1.0811 1.0761 1.0816 1.0698 1.0683 1.0747 1.0702 1.0605 1.1281 1.0717 1.0678 1.0634 1.0624 1.0686 1.0573 1.0518 1.0530 1.0765 1.0547 1.0747 1.0662 1.0679 1.0715 1.0750 0.0034 0.0084 0.0121 0.0133 0.0134 0.0160 0.0287 0.0396 0.0547 0.0586 0.0694 0.0773 0.0878 0.0501 0.0514 0.0919 0.0784 0.1804 0.2304 0.2279 0.2121 0.0939 0.0714 0.0857 0.0936 0.0732 0.4726 0.0951 0.6701 0.1400 0.1568 0.2048 0.4087 0.3272 0.2038 0.6012 0.2507 0.2216 0.2389 0.2791 0.3175 0.3763 1.4608 0.3748 0.3912 0.4341 0.4733 3.9519 2.7192 0.7567 0.9320 1.4981 1.1637 1.2223 1.6372 1.7015 1.7126 1.7394 1.7517 1.8102 1.8372 1.9734 2.7670 5.8446 6.3780 7.1971 7.5511 8.1217 8.2150 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-0.000005724 -0.000012938 -0.000004038 -0.000004226 -0.000021228 0.000018407 -0.000018551 -0.000000310 -0.000012833 -0.000004514 0.000009021 -0.000005986 -0.000003021 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF43 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 56 961.8739987507 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) -0.0304933261 0.000000 1.387865 0.000000 1.397558 2.331870 0.000000 1.428236 2.273447 2.310960 0.000000 1.496691 2.351274 2.346600 2.369740 0.000000 2.149380 3.159759 2.440476 3.026195 1.004821 0.000000 2.175930 2.916921 3.237545 2.476065 1.069814 1.712136 0.000000 4.060795 5.446402 3.635865 3.908946 3.906272 3.377280 4.107693 0.000000 2.654825 2.084527 3.990130 2.506673 3.089349 4.091046 2.884854 6.166808 0.000000 3.323658 3.923328 4.472332 3.099157 2.462907 3.003104 1.395929 4.710726 3.103572 0.000000 3.575586 4.409386 4.566088 3.060944 2.871604 3.243075 1.910564 4.139394 3.664350 0.987511 0.000000 3.574120 4.654823 3.368653 4.338243 2.593421 1.592407 3.085937 3.010711 5.672634 4.122932 4.153420 0.000000 3.865082 5.104725 3.610804 4.335197 3.029467 2.119732 3.345374 2.182199 5.974385 4.188599 3.984795 0.982992 0.000000 3.321373 3.643981 4.619618 2.933112 2.815728 3.576171 1.869604 5.324272 2.365165 0.977423 1.600235 4.882847 4.989699 0.000000 3.906908 4.915327 3.382674 4.813785 3.166665 2.191866 3.852886 3.327773 6.216014 4.997631 5.049659 0.962087 1.564339 5.697086 0.000000 4.462631 5.835591 4.218727 4.380886 3.966429 3.336535 4.020804 0.997519 6.412139 4.491510 3.908200 2.717686 1.760887 5.239975 3.193631 0.000000 5.402845 6.780136 5.065550 5.287710 4.913490 4.236673 4.953929 1.579888 7.359455 5.343454 4.704163 3.399675 2.418552 6.114763 3.753991 0.962257 0.000000 3.374334 3.001720 4.752846 3.024233 3.515614 4.493711 3.014132 6.474555 0.969282 2.786062 3.366020 6.027939 6.272455 1.877476 6.677879 6.615143 7.539328 0.000000 4.057427 3.440936 5.430712 3.909199 4.098234 5.074948 3.627867 7.333696 1.538147 3.383456 4.092810 6.612394 6.951247 2.507422 7.244568 7.430758 8.360282 0.962087 0.000000 3.904172 4.908283 4.147939 2.660460 4.495876 4.764169 4.329388 3.437791 4.778993 4.393584 3.726148 5.491402 4.991530 4.398084 5.996449 4.022208 4.615441 4.948694 5.909551 0.000000 3.085054 3.983458 3.513682 1.751201 3.815864 4.238054 3.691831 3.659865 3.845595 3.866082 3.379234 5.201515 4.866076 3.752345 5.708519 4.233521 4.970391 4.093754 5.049554 0.974191 0.000000 4.624420 5.476669 4.887191 3.296688 5.336229 5.675643 5.138962 4.319411 5.182269 5.093630 4.434438 6.448810 5.950138 4.967813 6.938084 4.921064 5.445366 5.310464 6.251499 0.962083 1.559829 0.000000 3.604728 4.881956 2.908660 3.333392 4.075020 3.802232 4.471393 1.657854 5.807577 5.220363 4.734822 3.897045 3.358912 5.580359 4.012699 2.645064 3.159944 6.283375 7.173515 2.835204 2.973699 3.588867 0.000000 2.842669 4.059452 1.972909 2.840777 3.483545 3.278967 4.055504 2.205105 5.222042 4.994822 4.683182 3.596408 3.297893 5.290218 3.638031 3.092198 3.757867 5.806115 6.648409 3.142539 2.971471 3.906725 0.970285 0.000000 3.639656 4.860746 3.236166 2.987060 4.232181 4.159079 4.456621 2.143158 5.486148 5.006914 4.439484 4.502858 3.953675 5.253506 4.761720 3.044186 3.579831 5.891536 6.821636 1.910148 2.183460 2.619496 0.973603 1.544076 0.000000 4.272299 5.401764 4.853454 3.513722 3.822644 3.875312 3.179679 3.138674 4.969304 2.722289 1.758356 4.316006 3.755976 3.255760 5.143581 2.912111 3.518579 4.797402 5.637459 2.893126 3.030004 3.624850 3.913289 4.220961 3.536155 0.000000 4.151362 5.277131 4.653015 3.155429 4.051242 4.190583 3.539366 3.073575 4.876325 3.221719 2.308471 4.739129 4.158748 3.538649 5.472303 3.144533 3.740145 4.784520 5.694004 1.965471 2.252687 2.662830 3.468965 3.835416 2.894456 0.970985 0.000000 4.265886 5.521822 4.608042 3.740746 3.718435 3.521598 3.270639 2.346447 5.435427 3.148832 2.309705 3.639885 2.951326 3.834823 4.426605 1.969554 2.570661 5.388467 6.220793 3.186565 3.376840 4.023744 3.433831 3.807380 3.272931 0.972537 1.535330 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:-1.023,-1.049,-.604;-2.3327,-1.4466,-.8339;-.0738,-1.8345,-1.2636;-.9022,.3098,-1.0269;-.7429,-1.1082,.8651;.1263,-1.5249,1.1489;-.9272,-.1981,1.3964;2.8846,-.0522,-.1275;-3.2713,.3061,-.2078;-1.1877,1.0477,1.9696;-.4317,1.6222,1.6981;1.5339,-2.0366,1.6898;2.2112,-1.3527,1.4904;-1.9929,1.3348,1.4956;1.852,-2.8655,1.3192;3.0481,.0583,.8504;3.9924,.1987,.9706;-3.4753,1.0499,.3793;-4.3393,.8536,.7542;.8421,2.1806,-1.7587;.0283,1.6564,-1.6495;.6609,2.8571,-2.4184;2.3214,-.2366,-1.6758;1.5887,-.8716,-1.7123;1.9298,.6193,-1.9249;1.1173,2.2214,1.121;1.1005,2.4324,.1734;1.8246,1.5596,1.2083; 0.6494011 0.4670314 0.4313344 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= 1.49D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511041114759 -936.511041115 1 9.336471135053e+02 -4.144843558390e+03 1.312841898346e+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. PT73.700S Fri May 5 11:00:14 2023 -24.65797 -24.65671 -24.64646 -19.16423 -19.16412 -19.15607 -19.15357 -19.14430 -19.14055 -19.13596 -19.12532 -6.87441 -1.21271 -1.17161 -1.16436 -1.06875 -1.05515 -1.04987 -1.03905 -1.03422 -1.02613 -1.02238 -1.01040 -0.60671 -0.58923 -0.58221 -0.57594 -0.56303 -0.55718 -0.55252 -0.55124 -0.53682 -0.53330 -0.51372 -0.50650 -0.45447 -0.44824 -0.43541 -0.43493 -0.43145 -0.41971 -0.41529 -0.40799 -0.40328 -0.40107 -0.39212 -0.38395 -0.37965 -0.36837 -0.35769 -0.35257 -0.34764 -0.34154 -0.33804 -0.33389 -0.32064 -0.02049 0.00081 0.00928 0.02612 0.04032 0.06286 0.06407 0.07145 0.09097 0.09530 0.09962 0.11022 0.11830 0.12404 0.13288 0.13984 0.14262 0.14463 0.15406 0.15646 0.16463 0.17237 0.17479 0.18299 0.18941 0.19568 0.20276 0.20369 0.21225 0.21689 0.21993 0.22553 0.22609 0.23360 0.23624 0.24497 0.24724 0.25044 0.25643 0.26404 0.27476 0.27988 0.28226 0.28564 0.29144 0.29777 0.30328 0.30728 0.30930 0.31530 0.33205 0.34685 0.36057 0.36792 0.37119 0.37449 0.38257 0.38654 0.40418 0.43109 0.43637 0.44423 0.46431 0.46683 0.48483 0.48889 0.49665 0.50319 0.52030 0.52681 0.52955 0.53801 0.54506 0.55163 0.56125 0.56905 0.58023 0.59731 0.60287 0.61770 0.62630 0.62909 0.63966 0.64847 0.65861 0.67645 0.70666 0.76886 0.91082 0.93443 0.94479 0.94672 0.95831 0.97193 0.97957 0.98632 0.99344 1.00052 1.01708 1.02158 1.03289 1.04201 1.04530 1.04980 1.05248 1.05888 1.06139 1.08207 1.08521 1.09318 1.10262 1.12082 1.14809 1.17051 1.23826 1.24400 1.25218 1.26222 1.27410 1.28225 1.29050 1.30352 1.31404 1.32874 1.33617 1.34348 1.35778 1.36570 1.37131 1.37536 1.38794 1.39160 1.39286 1.42586 1.42932 1.43280 1.44942 1.45307 1.46061 1.46333 1.48228 1.49454 1.50344 1.53032 1.53520 1.55635 1.56701 1.57795 1.59233 1.59626 1.60881 1.63058 1.64118 1.68806 1.70443 1.71613 1.72245 1.72905 1.75204 1.76234 1.77590 1.80522 1.81671 1.85714 1.89129 1.99105 1.99488 2.00360 2.01248 2.02001 2.05725 2.12567 2.15265 2.15867 2.16298 2.17738 2.21614 2.23853 2.25312 2.25844 2.29237 2.30370 2.31430 2.33497 2.34530 2.38365 2.41413 2.42324 2.47216 2.50789 2.52186 2.55360 2.59309 2.62985 2.65112 2.66024 2.69632 2.70721 2.72470 2.77006 2.78758 2.82196 2.86193 2.87958 3.04830 3.05598 3.08842 3.09826 3.11114 3.11435 3.12388 3.13404 3.13606 3.15765 3.16780 3.17571 3.18222 3.20606 3.23488 3.27039 3.27409 3.29276 3.30259 3.30983 3.32098 3.33088 3.35505 3.47878 3.60778 3.65161 3.68169 3.68678 3.69962 3.72638 3.73993 3.78160 3.79574 3.80144 3.81389 3.82734 3.83251 3.85490 3.85992 3.88015 3.88815 3.89418 3.90119 3.91046 3.92120 3.92487 3.94574 3.96213 3.98517 4.08850 4.23390 4.25081 4.37874 4.65749 4.68136 4.96687 4.98070 4.98731 4.99994 5.01654 5.02288 5.03890 5.10292 5.32062 5.36533 5.37670 5.38569 5.39175 5.43038 5.48323 5.55564 5.62596 5.63510 5.63853 5.65065 5.65923 5.66940 5.70153 5.84134 6.34164 6.34278 6.38036 6.42015 6.43285 6.47587 6.50948 6.62518 6.69945 14.56341 49.85444 49.86179 49.88164 49.89744 49.91692 49.92258 49.94719 49.95968 66.82790 66.84454 66.86325 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 0.962776 -0.301140 -0.391186 -0.463352 -0.917887 0.549927 0.520705 0.409917 0.282666 -0.708241 0.415831 -0.654428 0.381935 0.374688 0.275156 -0.750853 0.306781 -0.568919 0.271823 -0.660711 0.301803 0.311117 -0.602498 0.287553 0.336102 -0.631522 0.336786 0.325171 -0.00000 2.1703 1.1242 -0.9460 2.6209 -57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173 12.6692 -2.6919 -9.9773 -5.6951 0.4011 -11.9173 -6.0407 -11.0576 -40.1706 19.9607 0.9064 39.8340 -5.0510 20.2902 -23.1319 -7.8001 -1104.1375 -890.4405 -844.1597 -19.7370 22.4968 -61.7258 -118.4014 18.0663 -54.1636 -454.4248 -428.2860 -275.0013 -3.4042 -18.7187 11.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5110411 RMSD=3.313e-09 Dipole=0.2314967,0.6626939,-0.7552962 Quadrupole=4.7382133,-4.4130796,-0.3251337,10.2975432,4.1300893,-5.1267431 PG=C01 [X(B1F3H16O8)] 0 0.1858732197 -1.5085692478 0.1275868312 0 -0.2922024823 -2.7627095757 0.4807809907 0 1.4618800735 -1.5341080604 -0.4419062741 0 -0.7420889728 -0.9350182859 -0.7942508085 0 0.2322931301 -0.6401287311 1.3456760035 0 1.0614534615 -0.0896526414 1.4840045536 0 -0.6500515363 -0.0610176182 1.520603619 0 1.7839249698 2.0382133686 -1.0371544648 0 -2.3071523759 -2.2563990907 0.6507190273 0 -1.8448653991 0.6527687195 1.6280596008 0 -1.7885164319 1.3594606237 0.9406077247 0 2.2682507233 0.9228125675 1.7170587373 0 2.1824735254 1.6623231911 1.0751561874 0 -2.5113786972 -0.0072514686 1.3533083662 0 3.1518236798 0.5573629721 1.6104879459 0 1.6844446174 2.6754844999 -0.276211797 0 2.1479114196 3.4842387983 -0.5150716592 0 -3.0794814295 -1.7491549249 0.9434962033 0 -3.5082141894 -2.2935425172 1.6109101085 0 -1.022085677 0.9212460669 -2.6794380574 0 -1.1341877471 0.1213391654 -2.134799939 0 -1.5809312662 0.8198837249 -3.4559823883 0 1.7598414179 0.8049922319 -2.1448839996 0 1.8011156891 -0.0615572484 -1.7103242174 0 0.8828729583 0.8372813534 -2.566531117 0 -1.2226864766 2.5055100145 -0.2669607904 0 -1.2847710105 2.1507595409 -1.1686866575 0 -0.2809557371 2.7221237056 -0.1571850848 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF43 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 56 961.8739987507 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) -0.0304933261 0.000000 1.387865 0.000000 1.397558 2.331870 0.000000 1.428236 2.273447 2.310960 0.000000 1.496691 2.351274 2.346600 2.369740 0.000000 2.149380 3.159759 2.440476 3.026195 1.004821 0.000000 2.175930 2.916921 3.237545 2.476065 1.069814 1.712136 0.000000 4.060795 5.446402 3.635865 3.908946 3.906272 3.377280 4.107693 0.000000 2.654825 2.084527 3.990130 2.506673 3.089349 4.091046 2.884854 6.166808 0.000000 3.323658 3.923328 4.472332 3.099157 2.462907 3.003104 1.395929 4.710726 3.103572 0.000000 3.575586 4.409386 4.566088 3.060944 2.871604 3.243075 1.910564 4.139394 3.664350 0.987511 0.000000 3.574120 4.654823 3.368653 4.338243 2.593421 1.592407 3.085937 3.010711 5.672634 4.122932 4.153420 0.000000 3.865082 5.104725 3.610804 4.335197 3.029467 2.119732 3.345374 2.182199 5.974385 4.188599 3.984795 0.982992 0.000000 3.321373 3.643981 4.619618 2.933112 2.815728 3.576171 1.869604 5.324272 2.365165 0.977423 1.600235 4.882847 4.989699 0.000000 3.906908 4.915327 3.382674 4.813785 3.166665 2.191866 3.852886 3.327773 6.216014 4.997631 5.049659 0.962087 1.564339 5.697086 0.000000 4.462631 5.835591 4.218727 4.380886 3.966429 3.336535 4.020804 0.997519 6.412139 4.491510 3.908200 2.717686 1.760887 5.239975 3.193631 0.000000 5.402845 6.780136 5.065550 5.287710 4.913490 4.236673 4.953929 1.579888 7.359455 5.343454 4.704163 3.399675 2.418552 6.114763 3.753991 0.962257 0.000000 3.374334 3.001720 4.752846 3.024233 3.515614 4.493711 3.014132 6.474555 0.969282 2.786062 3.366020 6.027939 6.272455 1.877476 6.677879 6.615143 7.539328 0.000000 4.057427 3.440936 5.430712 3.909199 4.098234 5.074948 3.627867 7.333696 1.538147 3.383456 4.092810 6.612394 6.951247 2.507422 7.244568 7.430758 8.360282 0.962087 0.000000 3.904172 4.908283 4.147939 2.660460 4.495876 4.764169 4.329388 3.437791 4.778993 4.393584 3.726148 5.491402 4.991530 4.398084 5.996449 4.022208 4.615441 4.948694 5.909551 0.000000 3.085054 3.983458 3.513682 1.751201 3.815864 4.238054 3.691831 3.659865 3.845595 3.866082 3.379234 5.201515 4.866076 3.752345 5.708519 4.233521 4.970391 4.093754 5.049554 0.974191 0.000000 4.624420 5.476669 4.887191 3.296688 5.336229 5.675643 5.138962 4.319411 5.182269 5.093630 4.434438 6.448810 5.950138 4.967813 6.938084 4.921064 5.445366 5.310464 6.251499 0.962083 1.559829 0.000000 3.604728 4.881956 2.908660 3.333392 4.075020 3.802232 4.471393 1.657854 5.807577 5.220363 4.734822 3.897045 3.358912 5.580359 4.012699 2.645064 3.159944 6.283375 7.173515 2.835204 2.973699 3.588867 0.000000 2.842669 4.059452 1.972909 2.840777 3.483545 3.278967 4.055504 2.205105 5.222042 4.994822 4.683182 3.596408 3.297893 5.290218 3.638031 3.092198 3.757867 5.806115 6.648409 3.142539 2.971471 3.906725 0.970285 0.000000 3.639656 4.860746 3.236166 2.987060 4.232181 4.159079 4.456621 2.143158 5.486148 5.006914 4.439484 4.502858 3.953675 5.253506 4.761720 3.044186 3.579831 5.891536 6.821636 1.910148 2.183460 2.619496 0.973603 1.544076 0.000000 4.272299 5.401764 4.853454 3.513722 3.822644 3.875312 3.179679 3.138674 4.969304 2.722289 1.758356 4.316006 3.755976 3.255760 5.143581 2.912111 3.518579 4.797402 5.637459 2.893126 3.030004 3.624850 3.913289 4.220961 3.536155 0.000000 4.151362 5.277131 4.653015 3.155429 4.051242 4.190583 3.539366 3.073575 4.876325 3.221719 2.308471 4.739129 4.158748 3.538649 5.472303 3.144533 3.740145 4.784520 5.694004 1.965471 2.252687 2.662830 3.468965 3.835416 2.894456 0.970985 0.000000 4.265886 5.521822 4.608042 3.740746 3.718435 3.521598 3.270639 2.346447 5.435427 3.148832 2.309705 3.639885 2.951326 3.834823 4.426605 1.969554 2.570661 5.388467 6.220793 3.186565 3.376840 4.023744 3.433831 3.807380 3.272931 0.972537 1.535330 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:-1.023,-1.049,-.604;-2.3327,-1.4466,-.8339;-.0738,-1.8345,-1.2636;-.9022,.3098,-1.0269;-.7429,-1.1082,.8651;.1263,-1.5249,1.1489;-.9272,-.1981,1.3964;2.8846,-.0522,-.1275;-3.2713,.3061,-.2078;-1.1877,1.0477,1.9696;-.4317,1.6222,1.6981;1.5339,-2.0366,1.6898;2.2112,-1.3527,1.4904;-1.9929,1.3348,1.4956;1.852,-2.8655,1.3192;3.0481,.0583,.8504;3.9924,.1987,.9706;-3.4753,1.0499,.3793;-4.3393,.8536,.7542;.8421,2.1806,-1.7587;.0283,1.6564,-1.6495;.6609,2.8571,-2.4184;2.3214,-.2366,-1.6758;1.5887,-.8716,-1.7123;1.9298,.6193,-1.9249;1.1173,2.2214,1.121;1.1005,2.4324,.1734;1.8246,1.5596,1.2083; 0.6494011 0.4670314 0.4313344 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= 1.49D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511041114759 -936.511041115 1 9.336471135053e+02 -4.144843558390e+03 1.312841898346e+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 7.3842 167.91 0.0210 0.000 56 57 0.69474 -936.239677963 2 Singlet-A 7.7775 159.41 0.0454 0.000 54 57 0.69011 3 Singlet-A 7.8008 158.94 0.0357 0.000 53 58 -0.12142 53 59 0.10492 55 57 0.61094 55 58 -0.21644 55 59 0.20298 4 Singlet-A 7.9543 155.87 0.0684 0.000 52 57 0.26748 52 58 0.14935 53 57 0.53072 53 59 0.15089 55 57 -0.16060 55 58 -0.14873 55 59 0.11411 5 Singlet-A 7.9981 155.02 0.0131 0.000 51 57 -0.13001 52 57 0.57056 52 58 0.18950 53 57 -0.20653 53 58 0.12929 55 57 0.10017 6 Singlet-A 8.0767 153.51 0.0014 0.000 50 57 -0.17795 51 57 0.22706 56 58 0.61209 7 Singlet-A 8.1113 152.85 0.0458 0.000 51 57 0.57946 51 58 0.17344 56 58 -0.25362 56 59 -0.10630 8 Singlet-A 8.1668 151.82 0.0492 0.000 50 57 0.59849 50 58 -0.18879 50 59 -0.19325 56 58 0.18738 9 Singlet-A 8.3062 149.27 0.0114 0.000 53 57 0.31194 53 59 -0.12748 55 57 0.27872 55 58 0.35513 55 59 -0.33346 56 59 0.20645 10 Singlet-A 8.3546 148.40 0.0021 0.000 53 57 -0.21899 53 58 -0.12244 53 59 0.10379 56 59 0.62552 11 Singlet-A 8.4979 145.90 0.0088 0.000 54 58 0.66049 54 59 0.21291 12 Singlet-A 8.5470 145.06 0.0019 0.000 49 57 0.16159 53 58 -0.41330 53 59 0.14695 55 58 0.44083 55 59 0.16161 56 59 -0.15561 56 60 0.11007 13 Singlet-A 8.6469 143.39 0.0247 0.000 49 57 0.49380 51 58 -0.10206 52 57 0.18656 52 58 -0.35417 53 59 -0.13228 55 58 -0.14439 14 Singlet-A 8.7028 142.46 0.0025 0.000 53 58 0.29827 53 59 -0.22128 55 58 0.23166 55 59 0.51944 56 60 -0.13196 15 Singlet-A 8.7619 141.50 0.0121 0.000 53 58 0.10714 53 59 -0.10820 56 60 0.66054 16 Singlet-A 8.8049 140.81 0.0059 0.000 49 57 0.39894 51 58 -0.11367 51 60 -0.11560 52 57 -0.19258 52 58 0.47443 52 59 0.11500 17 Singlet-A 8.8609 139.92 0.0046 0.000 52 58 -0.13744 53 58 0.37094 53 59 0.53276 55 58 0.12278 18 Singlet-A 8.8797 139.63 0.0143 0.000 47 57 0.13977 49 57 0.20427 51 57 -0.22021 51 58 0.50264 51 60 0.10472 52 60 -0.18519 54 59 0.18910 54 60 -0.10579 19 Singlet-A 8.9041 139.24 0.0049 0.000 51 58 -0.17143 54 58 -0.20060 54 59 0.61845 20 Singlet-A 8.9419 138.66 0.0093 0.000 48 57 0.16289 50 57 0.26202 50 58 0.51776 50 59 0.25278 PT5206.900S Fri May 5 11:11:05 2023 -24.65797 -24.65671 -24.64646 -19.16423 -19.16412 -19.15607 -19.15357 -19.14430 -19.14055 -19.13596 -19.12532 -6.87441 -1.21271 -1.17161 -1.16436 -1.06875 -1.05515 -1.04987 -1.03905 -1.03422 -1.02613 -1.02238 -1.01040 -0.60671 -0.58923 -0.58221 -0.57594 -0.56303 -0.55718 -0.55252 -0.55124 -0.53682 -0.53330 -0.51372 -0.50650 -0.45447 -0.44824 -0.43541 -0.43493 -0.43145 -0.41971 -0.41529 -0.40799 -0.40328 -0.40107 -0.39212 -0.38395 -0.37965 -0.36837 -0.35769 -0.35257 -0.34764 -0.34154 -0.33804 -0.33389 -0.32064 -0.02049 0.00081 0.00928 0.02612 0.04032 0.06286 0.06407 0.07145 0.09097 0.09530 0.09962 0.11022 0.11830 0.12404 0.13288 0.13984 0.14262 0.14463 0.15406 0.15646 0.16463 0.17237 0.17479 0.18299 0.18941 0.19568 0.20276 0.20369 0.21225 0.21689 0.21993 0.22553 0.22609 0.23360 0.23624 0.24497 0.24724 0.25044 0.25643 0.26404 0.27476 0.27988 0.28226 0.28564 0.29144 0.29777 0.30328 0.30728 0.30930 0.31530 0.33205 0.34685 0.36057 0.36792 0.37119 0.37449 0.38257 0.38654 0.40418 0.43109 0.43637 0.44423 0.46431 0.46683 0.48483 0.48889 0.49665 0.50319 0.52030 0.52681 0.52955 0.53801 0.54506 0.55163 0.56125 0.56905 0.58023 0.59731 0.60287 0.61770 0.62630 0.62909 0.63966 0.64847 0.65861 0.67645 0.70666 0.76886 0.91082 0.93443 0.94479 0.94672 0.95831 0.97193 0.97957 0.98632 0.99344 1.00052 1.01708 1.02158 1.03289 1.04201 1.04530 1.04980 1.05248 1.05888 1.06139 1.08207 1.08521 1.09318 1.10262 1.12082 1.14809 1.17051 1.23826 1.24400 1.25218 1.26222 1.27410 1.28225 1.29050 1.30352 1.31404 1.32874 1.33617 1.34348 1.35778 1.36570 1.37131 1.37536 1.38794 1.39160 1.39286 1.42586 1.42932 1.43280 1.44942 1.45307 1.46061 1.46333 1.48228 1.49454 1.50344 1.53032 1.53520 1.55635 1.56701 1.57795 1.59233 1.59626 1.60881 1.63058 1.64118 1.68806 1.70443 1.71613 1.72245 1.72905 1.75204 1.76234 1.77590 1.80522 1.81671 1.85714 1.89129 1.99105 1.99488 2.00360 2.01248 2.02001 2.05725 2.12567 2.15265 2.15867 2.16298 2.17738 2.21614 2.23853 2.25312 2.25844 2.29237 2.30370 2.31430 2.33497 2.34530 2.38365 2.41413 2.42324 2.47216 2.50789 2.52186 2.55360 2.59309 2.62985 2.65112 2.66024 2.69632 2.70721 2.72470 2.77006 2.78758 2.82196 2.86193 2.87958 3.04830 3.05598 3.08842 3.09826 3.11114 3.11435 3.12388 3.13404 3.13606 3.15765 3.16780 3.17571 3.18222 3.20606 3.23488 3.27039 3.27409 3.29276 3.30259 3.30983 3.32098 3.33088 3.35505 3.47878 3.60778 3.65161 3.68169 3.68678 3.69962 3.72638 3.73993 3.78160 3.79574 3.80144 3.81389 3.82734 3.83251 3.85490 3.85992 3.88015 3.88815 3.89418 3.90119 3.91046 3.92120 3.92487 3.94574 3.96213 3.98517 4.08850 4.23390 4.25081 4.37874 4.65749 4.68136 4.96687 4.98070 4.98731 4.99994 5.01654 5.02288 5.03890 5.10292 5.32062 5.36533 5.37670 5.38569 5.39175 5.43038 5.48323 5.55564 5.62596 5.63510 5.63853 5.65065 5.65923 5.66940 5.70153 5.84134 6.34164 6.34278 6.38036 6.42015 6.43285 6.47587 6.50948 6.62518 6.69945 14.56341 49.85444 49.86179 49.88164 49.89744 49.91692 49.92258 49.94719 49.95968 66.82790 66.84454 66.86325 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 0.962776 -0.301140 -0.391186 -0.463352 -0.917887 0.549927 0.520705 0.409917 0.282666 -0.708241 0.415831 -0.654428 0.381935 0.374688 0.275156 -0.750853 0.306781 -0.568919 0.271823 -0.660711 0.301803 0.311117 -0.602498 0.287553 0.336102 -0.631522 0.336786 0.325171 -0.00000 2.1703 1.1242 -0.9460 2.6209 -57.3098 -72.6708 -79.9563 -5.6951 0.4011 -11.9173 12.6692 -2.6919 -9.9773 -5.6951 0.4011 -11.9173 -6.0407 -11.0576 -40.1706 19.9607 0.9064 39.8340 -5.0510 20.2902 -23.1319 -7.8001 -1104.1375 -890.4405 -844.1597 -19.7370 22.4968 -61.7258 -118.4014 18.0663 -54.1636 -454.4248 -428.2860 -275.0013 -3.4042 -18.7187 11.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5110411 RMSD=3.313e-09 PG=C01[X(B1F3H16O8)] 0 0.1858732197 -1.5085692478 0.1275868312 0 -0.2922024823 -2.7627095757 0.4807809907 0 1.4618800735 -1.5341080604 -0.4419062741 0 -0.7420889728 -0.9350182859 -0.7942508085 0 0.2322931301 -0.6401287311 1.3456760035 0 1.0614534615 -0.0896526414 1.4840045536 0 -0.6500515363 -0.0610176182 1.520603619 0 1.7839249698 2.0382133686 -1.0371544648 0 -2.3071523759 -2.2563990907 0.6507190273 0 -1.8448653991 0.6527687195 1.6280596008 0 -1.7885164319 1.3594606237 0.9406077247 0 2.2682507233 0.9228125675 1.7170587373 0 2.1824735254 1.6623231911 1.0751561874 0 -2.5113786972 -0.0072514686 1.3533083662 0 3.1518236798 0.5573629721 1.6104879459 0 1.6844446174 2.6754844999 -0.276211797 0 2.1479114196 3.4842387983 -0.5150716592 0 -3.0794814295 -1.7491549249 0.9434962033 0 -3.5082141894 -2.2935425172 1.6109101085 0 -1.022085677 0.9212460669 -2.6794380574 0 -1.1341877471 0.1213391654 -2.134799939 0 -1.5809312662 0.8198837249 -3.4559823883 0 1.7598414179 0.8049922319 -2.1448839996 0 1.8011156891 -0.0615572484 -1.7103242174 0 0.8828729583 0.8372813534 -2.566531117 0 -1.2226864766 2.5055100145 -0.2669607904 0 -1.2847710105 2.1507595409 -1.1686866575 0 -0.2809557371 2.7221237056 -0.1571850848 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:.1859,-1.5086,.1276;-.2922,-2.7627,.4808;1.4619,-1.5341,-.4419;-.7421,-.935,-.7943;.2323,-.6401,1.3457;1.0615,-.0897,1.484;-.6501,-.061,1.5206;1.7839,2.0382,-1.0372;-2.3072,-2.2564,.6507;-1.8449,.6528,1.6281;-1.7885,1.3595,.9406;2.2683,.9228,1.7171;2.1825,1.6623,1.0752;-2.5114,-.0073,1.3533;3.1518,.5574,1.6105;1.6844,2.6755,-.2762;2.1479,3.4842,-.5151;-3.0795,-1.7492,.9435;-3.5082,-2.2935,1.6109;-1.0221,.9212,-2.6794;-1.1342,.1213,-2.1348;-1.5809,.8199,-3.456;1.7598,.805,-2.1449;1.8011,-.0616,-1.7103;.8829,.8373,-2.5665;-1.2227,2.5055,-.267;-1.2848,2.1508,-1.1687;-.281,2.7221,-.1572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF43 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 56 961.8739987507 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) -0.0304933261 0.000000 1.387865 0.000000 1.397558 2.331870 0.000000 1.428236 2.273447 2.310960 0.000000 1.496691 2.351274 2.346600 2.369740 0.000000 2.149380 3.159759 2.440476 3.026195 1.004821 0.000000 2.175930 2.916921 3.237545 2.476065 1.069814 1.712136 0.000000 4.060795 5.446402 3.635865 3.908946 3.906272 3.377280 4.107693 0.000000 2.654825 2.084527 3.990130 2.506673 3.089349 4.091046 2.884854 6.166808 0.000000 3.323658 3.923328 4.472332 3.099157 2.462907 3.003104 1.395929 4.710726 3.103572 0.000000 3.575586 4.409386 4.566088 3.060944 2.871604 3.243075 1.910564 4.139394 3.664350 0.987511 0.000000 3.574120 4.654823 3.368653 4.338243 2.593421 1.592407 3.085937 3.010711 5.672634 4.122932 4.153420 0.000000 3.865082 5.104725 3.610804 4.335197 3.029467 2.119732 3.345374 2.182199 5.974385 4.188599 3.984795 0.982992 0.000000 3.321373 3.643981 4.619618 2.933112 2.815728 3.576171 1.869604 5.324272 2.365165 0.977423 1.600235 4.882847 4.989699 0.000000 3.906908 4.915327 3.382674 4.813785 3.166665 2.191866 3.852886 3.327773 6.216014 4.997631 5.049659 0.962087 1.564339 5.697086 0.000000 4.462631 5.835591 4.218727 4.380886 3.966429 3.336535 4.020804 0.997519 6.412139 4.491510 3.908200 2.717686 1.760887 5.239975 3.193631 0.000000 5.402845 6.780136 5.065550 5.287710 4.913490 4.236673 4.953929 1.579888 7.359455 5.343454 4.704163 3.399675 2.418552 6.114763 3.753991 0.962257 0.000000 3.374334 3.001720 4.752846 3.024233 3.515614 4.493711 3.014132 6.474555 0.969282 2.786062 3.366020 6.027939 6.272455 1.877476 6.677879 6.615143 7.539328 0.000000 4.057427 3.440936 5.430712 3.909199 4.098234 5.074948 3.627867 7.333696 1.538147 3.383456 4.092810 6.612394 6.951247 2.507422 7.244568 7.430758 8.360282 0.962087 0.000000 3.904172 4.908283 4.147939 2.660460 4.495876 4.764169 4.329388 3.437791 4.778993 4.393584 3.726148 5.491402 4.991530 4.398084 5.996449 4.022208 4.615441 4.948694 5.909551 0.000000 3.085054 3.983458 3.513682 1.751201 3.815864 4.238054 3.691831 3.659865 3.845595 3.866082 3.379234 5.201515 4.866076 3.752345 5.708519 4.233521 4.970391 4.093754 5.049554 0.974191 0.000000 4.624420 5.476669 4.887191 3.296688 5.336229 5.675643 5.138962 4.319411 5.182269 5.093630 4.434438 6.448810 5.950138 4.967813 6.938084 4.921064 5.445366 5.310464 6.251499 0.962083 1.559829 0.000000 3.604728 4.881956 2.908660 3.333392 4.075020 3.802232 4.471393 1.657854 5.807577 5.220363 4.734822 3.897045 3.358912 5.580359 4.012699 2.645064 3.159944 6.283375 7.173515 2.835204 2.973699 3.588867 0.000000 2.842669 4.059452 1.972909 2.840777 3.483545 3.278967 4.055504 2.205105 5.222042 4.994822 4.683182 3.596408 3.297893 5.290218 3.638031 3.092198 3.757867 5.806115 6.648409 3.142539 2.971471 3.906725 0.970285 0.000000 3.639656 4.860746 3.236166 2.987060 4.232181 4.159079 4.456621 2.143158 5.486148 5.006914 4.439484 4.502858 3.953675 5.253506 4.761720 3.044186 3.579831 5.891536 6.821636 1.910148 2.183460 2.619496 0.973603 1.544076 0.000000 4.272299 5.401764 4.853454 3.513722 3.822644 3.875312 3.179679 3.138674 4.969304 2.722289 1.758356 4.316006 3.755976 3.255760 5.143581 2.912111 3.518579 4.797402 5.637459 2.893126 3.030004 3.624850 3.913289 4.220961 3.536155 0.000000 4.151362 5.277131 4.653015 3.155429 4.051242 4.190583 3.539366 3.073575 4.876325 3.221719 2.308471 4.739129 4.158748 3.538649 5.472303 3.144533 3.740145 4.784520 5.694004 1.965471 2.252687 2.662830 3.468965 3.835416 2.894456 0.970985 0.000000 4.265886 5.521822 4.608042 3.740746 3.718435 3.521598 3.270639 2.346447 5.435427 3.148832 2.309705 3.639885 2.951326 3.834823 4.426605 1.969554 2.570661 5.388467 6.220793 3.186565 3.376840 4.023744 3.433831 3.807380 3.272931 0.972537 1.535330 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:-1.023,-1.049,-.604;-2.3327,-1.4466,-.8339;-.0738,-1.8345,-1.2636;-.9022,.3098,-1.0269;-.7429,-1.1082,.8651;.1263,-1.5249,1.1489;-.9272,-.1981,1.3964;2.8846,-.0522,-.1275;-3.2713,.3061,-.2078;-1.1877,1.0477,1.9696;-.4317,1.6222,1.6981;1.5339,-2.0366,1.6898;2.2112,-1.3527,1.4904;-1.9929,1.3348,1.4956;1.852,-2.8655,1.3192;3.0481,.0583,.8504;3.9924,.1987,.9706;-3.4753,1.0499,.3793;-4.3393,.8536,.7542;.8421,2.1806,-1.7587;.0283,1.6564,-1.6495;.6609,2.8571,-2.4184;2.3214,-.2366,-1.6758;1.5887,-.8716,-1.7123;1.9298,.6193,-1.9249;1.1173,2.2214,1.121;1.1005,2.4324,.1734;1.8246,1.5596,1.2083; 0.6494011 0.4670314 0.4313344 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= 3.34D-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= 684 678 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517510355043 -936.558609221975 -0.041098866931 -936.558822389190 -0.000213167215 -936.559120798571 -0.000298409381 -936.559138850439 -0.000018051869 -936.559140182492 -0.000001332053 -936.559140277224 -0.000000094732 -936.559140291995 -0.000000014771 -936.559140292110 -0.000000000115 -936.559140292240 -0.000000000129 -936.559140292 10 9.335056431844e+02 -4.145081952269e+03 1.313173663367e+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. PT2545.400S Fri May 5 11:16:24 2023 -24.65388 -24.65312 -24.64364 -19.16169 -19.16091 -19.15405 -19.15240 -19.14303 -19.13857 -19.13549 -19.12496 -6.86240 -1.20707 -1.16661 -1.15982 -1.06531 -1.05169 -1.04687 -1.03653 -1.03155 -1.02329 -1.01983 -1.00857 -0.60192 -0.58540 -0.57835 -0.57301 -0.56037 -0.55485 -0.54952 -0.54864 -0.53453 -0.52940 -0.50936 -0.50209 -0.45281 -0.44662 -0.43370 -0.43265 -0.42970 -0.41755 -0.41380 -0.40718 -0.40151 -0.39951 -0.39034 -0.38303 -0.37759 -0.36693 -0.35586 -0.35120 -0.34688 -0.34100 -0.33668 -0.33350 -0.32083 -0.01994 0.00095 0.00881 0.02545 0.03957 0.06142 0.06325 0.07093 0.08973 0.09453 0.09877 0.11022 0.11721 0.12378 0.13220 0.13770 0.14078 0.14355 0.15153 0.15368 0.16197 0.17049 0.17325 0.18094 0.18694 0.19311 0.19712 0.20049 0.20587 0.21122 0.21496 0.22076 0.22258 0.22864 0.23324 0.24040 0.24374 0.24580 0.25397 0.25860 0.26513 0.27264 0.27969 0.28080 0.28508 0.28681 0.29143 0.29759 0.30084 0.30687 0.32546 0.33128 0.35143 0.35432 0.35760 0.36277 0.37161 0.37630 0.38360 0.40359 0.41132 0.42397 0.42852 0.43454 0.44673 0.45745 0.46116 0.47516 0.48157 0.48425 0.48783 0.49510 0.50147 0.50462 0.50983 0.51962 0.52834 0.54083 0.54838 0.56230 0.56618 0.57024 0.59067 0.59366 0.60049 0.60612 0.61512 0.62604 0.62990 0.63818 0.64693 0.65174 0.67528 0.67846 0.68645 0.70417 0.71117 0.71640 0.72846 0.73059 0.75972 0.76996 0.78418 0.79890 0.80327 0.81039 0.81459 0.82718 0.82998 0.84095 0.85577 0.85908 0.86740 0.87897 0.88770 0.89060 0.89926 0.90817 0.91510 0.92526 0.92825 0.94664 0.95019 0.95523 0.96133 0.97406 0.97862 0.98601 0.99921 1.00343 1.00976 1.01044 1.01841 1.02482 1.03207 1.03667 1.03992 1.05096 1.05921 1.06442 1.07168 1.08190 1.08871 1.09424 1.10364 1.10631 1.12263 1.13024 1.13940 1.14313 1.15792 1.16502 1.17110 1.18622 1.19009 1.19315 1.19969 1.21005 1.21686 1.22872 1.23563 1.24755 1.25818 1.26556 1.28499 1.29024 1.29510 1.29904 1.30755 1.31056 1.32922 1.33682 1.33743 1.34060 1.35853 1.36191 1.37411 1.37928 1.38449 1.38917 1.39133 1.40048 1.40750 1.42108 1.43325 1.44325 1.45866 1.48059 1.48369 1.48913 1.50480 1.51651 1.52054 1.53388 1.53978 1.54485 1.55146 1.56437 1.57055 1.57909 1.58972 1.61221 1.62100 1.63363 1.63912 1.66024 1.67210 1.68206 1.69899 1.70760 1.72285 1.74317 1.75690 1.77866 1.79082 1.80024 1.81669 1.81911 1.84271 1.86585 1.88998 1.92465 1.93860 1.95594 1.99185 1.99747 1.99823 2.04492 2.04704 2.07077 2.09037 2.10603 2.11076 2.11897 2.15220 2.18303 2.20799 2.23168 2.23631 2.26257 2.27616 2.30857 2.36420 2.42209 2.47388 2.50373 2.59138 2.62132 2.63996 2.68244 2.69762 2.71620 2.72446 2.74833 2.75377 2.75710 2.78738 2.78886 2.79544 2.83228 2.85767 2.88258 2.88475 2.93774 2.95470 2.98242 3.02198 3.08240 3.10086 3.14164 3.15370 3.16750 3.17949 3.19013 3.21024 3.23424 3.24782 3.26136 3.30491 3.30938 3.31345 3.33345 3.33614 3.35063 3.36017 3.36772 3.39862 3.40800 3.41610 3.42178 3.42634 3.42933 3.43678 3.45602 3.46310 3.46955 3.47804 3.48831 3.49607 3.50502 3.51330 3.51705 3.53047 3.54094 3.56855 3.57675 3.59546 3.64648 3.67231 3.69752 3.75066 3.77315 3.79389 3.80459 3.84868 3.86887 3.87522 3.92900 4.01028 4.01746 4.02518 4.03551 4.08138 4.09495 4.11090 4.13745 4.14372 4.15089 4.16855 4.18178 4.20649 4.21142 4.22289 4.25961 4.27117 4.29110 4.30128 4.33163 4.33678 4.36540 4.39608 4.40607 4.41768 4.58027 4.61740 4.62186 4.63010 4.63511 4.64954 4.66673 4.68369 4.69329 4.70972 4.71754 4.72363 4.74088 4.74769 4.75404 4.78077 4.79577 4.80340 4.81056 4.82538 4.84561 4.85574 4.86970 4.90807 4.91711 4.92958 4.95603 4.97863 4.99954 5.00546 5.04599 5.05858 5.06214 5.07067 5.08475 5.09678 5.11763 5.12117 5.13269 5.13930 5.14155 5.17112 5.17906 5.18902 5.19599 5.21932 5.22721 5.23468 5.25063 5.25957 5.26168 5.28146 5.28449 5.28757 5.30712 5.31355 5.32865 5.33836 5.34374 5.36783 5.36897 5.38912 5.40353 5.41483 5.43306 5.44465 5.45033 5.46582 5.46800 5.48237 5.49910 5.51021 5.52713 5.53340 5.55727 5.56840 5.57221 5.58360 5.59258 5.59942 5.60241 5.61787 5.62514 5.64455 5.68256 5.69925 5.72200 5.73206 5.75237 5.75359 5.76274 5.76783 5.77331 5.78757 5.79771 5.83145 5.84329 5.86599 5.95045 6.11205 6.46455 6.47917 6.51211 6.53535 6.54827 6.61443 6.64285 6.64707 6.65108 6.66378 6.68254 6.71427 6.74286 6.74475 6.77208 6.78587 6.87364 6.87970 6.90709 6.92983 6.94628 6.95537 6.96911 6.97503 6.99029 6.99944 7.00415 7.01022 7.02999 7.03861 7.05173 7.07421 7.08251 7.12678 7.13870 7.16319 7.18819 7.25264 7.34836 7.37384 7.42834 7.47209 7.48116 7.67681 8.02659 8.10956 14.32175 14.34425 14.36085 14.37723 14.38277 14.38572 14.38889 14.40104 14.40849 14.41357 14.42183 14.42209 14.42607 14.43210 14.44325 14.45508 14.46355 14.46676 14.47325 14.48077 14.48725 14.50036 14.51221 14.58546 14.65637 14.65772 14.66303 14.66790 14.67753 14.68693 14.74354 14.79458 14.92747 15.01207 15.01645 15.03626 15.04485 15.07064 15.08121 15.09175 16.02160 19.33240 19.35552 19.36523 19.37428 19.39466 19.40307 19.42606 19.43125 19.44509 19.49127 19.50633 19.54249 19.59725 19.61771 19.74676 49.97394 49.99184 50.00563 50.02321 50.03227 50.05484 50.07069 50.15880 67.00161 67.07825 67.08974 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 0.912117 -0.354754 -0.291553 -0.374325 -1.115426 0.635790 0.640771 0.479797 0.294687 -0.814797 0.443654 -0.677510 0.414685 0.378651 0.229511 -0.752505 0.268389 -0.551886 0.236548 -0.657768 0.390875 0.270318 -0.609032 0.275870 0.325162 -0.605153 0.304676 0.303206 -0.00000 2.1726 1.1631 -0.7081 2.5641 -57.3871 -71.8578 -78.8837 -5.5711 0.2480 -11.4965 11.9891 -2.4816 -9.5075 -5.5711 0.2480 -11.4965 -4.8656 -10.4640 -37.2097 19.1746 1.8093 38.5021 -4.4105 19.6865 -22.1406 -7.6917 -1114.2867 -884.1814 -836.4030 -21.1453 19.0959 -59.4620 -115.0549 17.0075 -52.2759 -451.3722 -423.7350 -271.7868 -2.1014 -18.5978 11.5516 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5591403 RMSD=2.937e-09 Dipole=0.2091199,0.715454,-0.6797247 Quadrupole=4.6271352,-4.418028,-0.2091072,9.8104282,3.9736077,-4.9129456 PG=C01 [X(B1F3H16O8)] 0 0.1858732197 -1.5085692478 0.1275868312 0 -0.2922024823 -2.7627095757 0.4807809907 0 1.4618800735 -1.5341080604 -0.4419062741 0 -0.7420889728 -0.9350182859 -0.7942508085 0 0.2322931301 -0.6401287311 1.3456760035 0 1.0614534615 -0.0896526414 1.4840045536 0 -0.6500515363 -0.0610176182 1.520603619 0 1.7839249698 2.0382133686 -1.0371544648 0 -2.3071523759 -2.2563990907 0.6507190273 0 -1.8448653991 0.6527687195 1.6280596008 0 -1.7885164319 1.3594606237 0.9406077247 0 2.2682507233 0.9228125675 1.7170587373 0 2.1824735254 1.6623231911 1.0751561874 0 -2.5113786972 -0.0072514686 1.3533083662 0 3.1518236798 0.5573629721 1.6104879459 0 1.6844446174 2.6754844999 -0.276211797 0 2.1479114196 3.4842387983 -0.5150716592 0 -3.0794814295 -1.7491549249 0.9434962033 0 -3.5082141894 -2.2935425172 1.6109101085 0 -1.022085677 0.9212460669 -2.6794380574 0 -1.1341877471 0.1213391654 -2.134799939 0 -1.5809312662 0.8198837249 -3.4559823883 0 1.7598414179 0.8049922319 -2.1448839996 0 1.8011156891 -0.0615572484 -1.7103242174 0 0.8828729583 0.8372813534 -2.566531117 0 -1.2226864766 2.5055100145 -0.2669607904 0 -1.2847710105 2.1507595409 -1.1686866575 0 -0.2809557371 2.7221237056 -0.1571850848