Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF63 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071826/Gau-38022.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071826/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF63/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 7H2O-BF3/ CONF63 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0112 1.0102 1.113 1.604 1.6037 0.9643 0.9607 0.9709 1.6526 1.2996 0.9812 1.4648 1.8363 1.7549 0.9746 1.8767 0.9624 0.9602 0.9771 0.9626 1.832 0.9936 0.9592 1.3843 1.4332 1.4015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 6 6 9 8 8 10 5 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 2 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 11 9 20 20 10 22 22 24 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.6132 104.8174 105.6406 164.7942 103.5496 111.0442 100.4239 119.5355 119.9376 114.008 158.2442 164.5138 101.8044 104.0884 104.5814 161.9412 95.3968 106.3263 104.813 103.5136 103.8976 104.5549 164.5019 93.837 106.9323 123.2521 105.6006 118.4089 107.0784 111.1095 109.7124 108.811 108.392 111.3331 107.404 114.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 1 1 5 1 1 5 3 8 20 3 8 20 16 7 19 16 7 19 6 4 4 6 4 4 -1 -1 -1 -2 -2 -2 165.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5826 175.6497 179.4582 184.3808 187.3017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 8 2 2 3 3 2 2 8 8 1 1 6 20 6 6 6 9 9 9 8 22 8 8 8 10 10 10 5 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 22 2 2 7 7 7 7 16 16 16 16 11 11 9 9 19 19 19 19 19 19 10 10 22 22 22 22 22 22 24 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 24 11 11 10 22 10 22 17 18 17 18 4 12 24 24 12 17 21 12 17 21 13 13 23 24 25 23 24 25 22 14 15 19 19 17 20 21 15 19 19 12 20 21 9 9 9 -57.987 52.9396 157.3876 -52.8476 -94.0985 55.6663 5.9879 113.1166 -101.1912 5.9374 -55.052 53.467 79.0205 -35.8079 -33.1886 -130.2372 102.6499 74.5424 -22.5061 -149.6191 -179.1756 29.1491 -173.9928 -54.1522 63.087 -22.4416 97.399 -145.3618 -63.9459 -31.46 75.7135 -37.3072 69.1452 38.9886 -68.5991 166.8798 108.4846 36.5749 -71.9439 -39.5992 69.1719 -170.981 141.9652 -96.5482 23.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 815.1904444491 25 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= 326 RedAO= T EigKep= 1.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00091 0.00131 0.00333 0.00457 0.00573 0.00759 0.00845 0.01034 0.01136 0.01507 0.01599 0.01989 0.02479 0.02872 0.03170 0.03688 0.03893 0.04354 0.04769 0.05049 0.05196 0.05700 0.06209 0.06300 0.06542 0.06955 0.07170 0.07257 0.07659 0.08262 0.08641 0.09257 0.09993 0.10152 0.10530 0.11060 0.11243 0.11660 0.12119 0.14230 0.15277 0.15569 0.16470 0.17919 0.18638 0.19960 0.20544 0.21724 0.27516 0.28561 0.35233 0.36852 0.38606 0.41406 0.44220 0.44413 0.47841 0.50212 0.50800 0.51321 0.52626 0.53703 0.54579 0.55082 0.55086 0.55451 0.55656 0.57620 -2.20186689e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.92533 1.92088 2.01986 2.99884 3.01481 1.83753 1.82013 1.84191 3.20502 2.63909 1.84714 2.73970 3.43626 3.42032 1.84518 3.56935 1.83088 1.81761 1.84617 1.83432 3.57111 1.87558 1.81848 2.64019 2.74906 2.68671 1.80501 1.80669 1.80583 2.85586 1.82115 2.03595 1.80602 2.16935 2.09443 1.97911 2.83575 2.73469 1.77820 1.86635 1.82661 2.78418 1.58490 2.18797 1.85720 1.85804 1.77857 1.82049 2.78660 1.61226 1.79634 2.19936 1.78900 2.13430 1.87183 1.95203 1.91906 1.91931 1.89423 1.93320 1.84272 1.93083 2.85569 2.97969 2.98511 3.08425 3.27213 3.32566 -0.97564 0.90360 2.61312 -0.86825 -1.82969 0.97212 -0.14792 1.71400 -1.97555 -0.11363 -0.79414 1.11759 1.79866 -0.33947 -0.72483 -2.35174 1.66372 1.21484 -0.41207 -2.67980 2.92987 0.09101 -3.09068 -0.98492 1.03694 -0.23747 1.86828 -2.39304 -1.43278 0.06571 2.00098 -0.82061 1.05711 0.65368 -1.15106 2.98747 2.22374 0.85109 -1.02158 -0.68080 1.13078 -3.05876 2.49168 -1.65126 0.42206 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00005 0.00013 -0.00001 -0.00000 -0.00000 -0.00019 -0.00009 0.00002 -0.00004 0.00004 -0.00010 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00005 0.00007 0.00003 -0.00010 -0.00006 -0.00006 -0.00005 -0.00002 -0.00003 -0.00011 0.00006 -0.00002 -0.00001 0.00006 -0.00001 0.00032 0.00005 -0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00004 -0.00007 0.00002 0.00018 -0.00008 -0.00009 -0.00004 0.00006 0.00001 0.00061 0.00011 0.00062 0.00012 0.00002 -0.00003 0.00005 0.00000 -0.00023 -0.00022 0.00068 0.00080 -0.00021 -0.00022 -0.00020 -0.00021 -0.00022 -0.00020 -0.00019 0.00029 -0.00005 -0.00008 -0.00005 -0.00050 -0.00054 -0.00051 -0.00064 0.00006 0.00020 0.00008 0.00014 0.00001 -0.00000 -0.00007 0.00035 0.00009 0.00011 -0.00011 -0.00006 -0.00001 0.00013 0.00014 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00008 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00009 0.00001 0.00005 0.00005 0.00004 -0.00000 0.00002 0.00004 0.00003 -0.00008 0.00002 -0.00005 -0.00004 -0.00000 -0.00002 0.00000 0.00002 -0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00000 0.00007 0.00010 0.00000 0.00014 0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00006 -0.00006 -0.00011 -0.00014 0.00002 -0.00000 0.00000 0.00005 0.00002 0.00003 0.00008 0.00018 -0.00004 0.00001 -0.00002 -0.00011 -0.00006 -0.00009 0.00007 -0.00008 -0.00015 0.00010 0.00009 -0.00005 -0.00000 0.00000 -0.00008 -0.00015 -0.00015 0.00010 0.00009 0.00005 0.00002 0.00007 0.00005 -0.00001 -0.00003 0.00003 -0.00007 0.00016 -0.00001 -0.00000 -0.00000 -0.00021 -0.00005 0.00001 -0.00007 0.00002 -0.00007 0.00000 -0.00008 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00006 0.00002 0.00004 0.00000 0.00010 0.00002 -0.00008 -0.00002 -0.00002 -0.00013 -0.00000 -0.00008 -0.00015 0.00006 -0.00004 -0.00001 0.00009 -0.00006 0.00026 0.00004 -0.00007 0.00002 -0.00002 0.00006 0.00002 0.00003 -0.00005 -0.00004 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00008 -0.00006 0.00004 0.00016 -0.00007 -0.00007 -0.00008 0.00006 0.00008 0.00071 0.00012 0.00075 0.00016 0.00007 0.00004 0.00004 0.00001 -0.00028 -0.00029 0.00058 0.00066 -0.00019 -0.00022 -0.00020 -0.00016 -0.00020 -0.00017 -0.00011 0.00046 -0.00009 -0.00007 -0.00007 -0.00061 -0.00059 -0.00060 -0.00056 -0.00002 0.00005 0.00018 0.00023 -0.00004 -0.00001 -0.00007 0.00027 -0.00005 -0.00005 -0.00001 0.00003 0.00005 0.00015 0.00021 0.00015 1.92533 1.92085 2.01988 2.99878 3.01497 1.83751 1.82013 1.84190 3.20481 2.63905 1.84715 2.73963 3.43628 3.42026 1.84518 3.56927 1.83088 1.81760 1.84617 1.83431 3.57108 1.87559 1.81847 2.64017 2.74909 2.68677 1.80503 1.80672 1.80583 2.85596 1.82117 2.03587 1.80600 2.16933 2.09430 1.97911 2.83567 2.73455 1.77826 1.86631 1.82660 2.78426 1.58484 2.18824 1.85723 1.85797 1.77859 1.82047 2.78666 1.61228 1.79637 2.19931 1.78896 2.13429 1.87187 1.95207 1.91909 1.91930 1.89421 1.93316 1.84270 1.93091 2.85563 2.97973 2.98527 3.08418 3.27206 3.32559 -0.97558 0.90368 2.61384 -0.86813 -1.82894 0.97228 -0.14785 1.71404 -1.97551 -0.11362 -0.79442 1.11731 1.79924 -0.33881 -0.72502 -2.35196 1.66352 1.21468 -0.41227 -2.67997 2.92977 0.09147 -3.09077 -0.98499 1.03686 -0.23809 1.86769 -2.39364 -1.43334 0.06569 2.00103 -0.82043 1.05734 0.65364 -1.15107 2.98740 2.22400 0.85104 -1.02163 -0.68081 1.13081 -3.05871 2.49183 -1.65104 0.42221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001435 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.100910e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0188 1.0165 1.0689 1.5869 1.5954 0.9724 0.9632 0.9747 1.696 1.3965 0.9775 1.4498 1.8184 1.81 0.9764 1.8888 0.9689 0.9618 0.977 0.9707 1.8898 0.9925 0.9623 1.3971 1.4547 1.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 6 6 9 8 8 10 5 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 2 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 11 9 20 20 10 22 22 24 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 103.4194 103.5156 103.4662 163.6287 104.3442 116.6512 103.4772 124.2946 120.0019 113.3947 162.4763 156.6864 101.8836 106.9338 104.6572 159.5216 90.8081 125.3616 106.4096 106.4576 101.9045 104.3061 159.6604 92.3758 102.9225 126.0139 102.5023 122.2863 107.2479 111.8428 109.9538 109.9681 108.5317 110.764 105.5798 110.6286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 1 1 5 1 1 3 8 20 3 8 16 7 19 16 7 6 4 4 6 4 -1 -1 -1 -2 -2 163.6192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7235 171.0343 176.7144 187.4794 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 8 2 2 3 3 2 2 8 8 1 1 6 20 6 6 6 9 9 9 8 22 8 8 8 10 10 10 5 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 2 2 7 7 7 7 16 16 16 16 11 11 9 9 19 19 19 19 19 19 10 10 22 22 22 22 22 22 24 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 11 11 10 22 10 22 17 18 17 18 4 12 24 24 12 17 21 12 17 21 13 13 23 24 25 23 24 25 22 14 15 19 19 17 20 21 15 19 19 12 20 21 9 9 -55.8998 51.7727 149.721 -49.7468 -104.8337 55.6985 -8.4752 98.205 -113.1905 -6.5103 -45.5008 64.0333 103.0558 -19.4502 -41.5297 -134.7447 95.3241 69.6049 -23.6101 -153.5413 167.8694 5.2146 -177.0827 -56.4318 59.4122 -13.6062 107.0448 -137.1112 -82.0923 3.7649 114.6474 -47.0175 60.5681 37.4528 -65.9511 171.1692 127.4107 48.7637 -58.5324 -39.0068 64.7889 -175.2538 142.7628 -94.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264233766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4215,1.7189,1.565;1.3365,1.2931,1.5016;.316,2.2266,.698;2.2557,-.4461,.9861;1.2568,-.8236,-2.7593;1.5589,-1.6548,-2.384;-1.022,-.1901,1.3073;-.2933,.8679,1.5034;.3881,-.6902,-2.3468;-1.9488,-.2056,1.6293;2.6208,.444,1.0517;2.773,.7155,.1281;-3.5952,-.6691,2.0217;-3.7122,-1.2428,1.2578;-3.5361,-1.2668,2.7708;.2399,2.6847,-.8369;1.0535,2.3103,-1.2276;-.4722,2.1501,-1.2027;2.4771,1.2375,-1.65;2.09,.4531,-2.1213;3.1654,1.594,-2.215;-.7845,-1.0342,.134;-1.7427,-2.0281,.0326;-.8344,-.2349,-1.0545;.505,-1.5762,.2208; 0.000000 1.011186 0.000000 1.010217 1.599524 0.000000 2.895949 2.033610 3.314885 0.000000 5.085409 4.758360 4.705474 3.894597 0.000000 5.316979 4.882402 5.109670 3.647471 0.960703 0.000000 2.407157 2.792876 2.828766 3.303290 4.704418 4.736279 0.000000 1.113041 1.684347 1.692835 2.914039 4.840897 4.990659 1.299584 0.000000 4.594246 4.432078 4.217068 3.828256 0.970873 1.517431 3.948568 4.209031 0.000000 3.053852 3.613215 3.451369 4.260117 5.469626 5.523596 0.981207 1.977093 4.637330 0.000000 2.593363 1.603982 2.935044 0.964343 4.241557 4.163761 3.706372 2.979195 4.221515 4.651468 0.000000 2.932755 2.069728 2.940230 1.533994 3.606179 3.661028 4.075871 3.364060 3.713339 5.039538 0.974646 0.000000 4.695185 5.333110 5.043251 5.945963 6.813466 6.851738 2.713117 3.678787 5.911913 1.754855 6.388888 6.786494 0.000000 5.094477 5.655068 5.345715 6.026953 6.403465 6.420091 2.889279 4.025483 5.487403 2.079306 6.557032 6.868001 0.962443 0.000000 5.102004 5.648504 5.598070 6.115785 7.331457 7.258218 3.101862 4.083981 6.474707 2.224579 6.617307 7.121638 0.960170 1.523401 0.000000 2.595212 2.933926 1.603676 4.145935 4.127653 4.792110 3.801926 3.010277 3.700186 4.384747 3.775754 3.350495 5.841833 5.952494 6.548852 0.000000 2.923667 2.926324 2.063707 3.734094 3.494096 4.161103 4.121365 3.369331 3.270834 4.848198 3.336857 2.708880 6.406623 6.443144 7.060233 0.977124 0.000000 2.940215 3.364395 2.059086 4.355747 3.775652 4.471956 3.475528 2.999784 3.180656 3.968596 4.190426 3.789535 5.300719 5.297549 6.070529 0.962566 1.534288 0.000000 3.846271 3.352178 3.340956 3.135718 2.639569 3.122005 4.798710 4.213744 2.926619 5.694241 2.819532 1.876664 7.347714 7.274271 7.872309 2.785809 1.831951 3.119513 0.000000 4.239660 3.794569 3.773669 3.239095 1.652583 2.189563 4.674748 4.357761 2.062573 5.550817 3.217099 2.365403 7.123490 6.925296 7.651318 3.170552 2.306991 3.207562 0.993565 0.000000 4.672607 4.153188 4.123708 3.903453 3.127867 3.628230 5.755373 5.129937 3.598354 6.646179 3.505820 2.532996 8.293167 8.210350 8.829060 3.412830 2.438891 3.816562 0.959216 1.570684 0.000000 3.328891 3.432947 3.487349 3.211588 3.547144 3.495279 1.464769 2.394674 2.765439 2.068294 3.823998 3.964472 3.405392 3.142969 3.818150 3.977658 4.051860 3.467567 4.356703 3.944679 5.294019 0.000000 4.590399 4.761275 4.773150 4.404404 4.271113 4.108522 2.349983 3.556796 3.462914 2.431677 5.117602 5.284692 3.038893 2.448833 3.360609 5.186176 5.313019 4.538424 5.594775 5.048215 6.500810 1.384312 0.000000 3.500959 3.685331 3.233239 3.709101 2.761526 3.084093 2.369728 2.837593 1.836260 2.906084 4.103128 3.913502 4.156124 3.826832 4.795520 3.118555 3.173692 2.416935 3.672682 3.187991 4.548646 1.433151 2.285205 0.000000 3.559692 3.250339 3.837235 2.219781 3.164211 2.811007 2.331002 2.873354 2.718663 3.143776 3.041052 3.225530 4.569227 4.355675 4.788428 4.398175 4.183698 4.106903 3.912225 3.480666 4.802155 1.401481 2.300443 2.284645 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2216,-2.343,.1918;-.8429,-2.0303,.9257;-.7127,-2.1313,-.6653;-1.2015,-.4429,2.1452;-1.9567,2.3995,-.4079;-1.7333,2.7475,.4593;1.5231,-.6877,.2936;.6385,-1.6374,.227;-1.1092,2.0664,-.7445;2.4302,-.8471,-.0448;-1.7889,-1.1631,1.8879;-2.4308,-.7513,1.2811;4.1167,-.6873,-.5027;4.0706,.2555,-.6906;4.6243,-.7511,.3098;-1.5138,-1.4358,-1.8679;-2.22,-.9365,-1.4132;-.9081,-.7602,-2.189;-3.1866,.0709,-.2271;-2.8038,.9863,-.28;-4.1326,.1529,-.3628;1.0988,.7126,.2249;2.1905,1.5625,.1776;.3114,.9219,-.9541;.2825,.9921,1.3293; 0.9119351 0.5019344 0.4281695 -24.64540 -24.63975 -24.63403 -19.17371 -19.16226 -19.16207 -19.15326 -19.15215 -19.15020 -19.13135 -6.85292 -1.19902 -1.15382 -1.15258 -1.08496 -1.05928 -1.05583 -1.04436 -1.04222 -1.03430 -1.01534 -0.58724 -0.58304 -0.57957 -0.57787 -0.56993 -0.56323 -0.55959 -0.55816 -0.52911 -0.50227 -0.49609 -0.46429 -0.45685 -0.43571 -0.43130 -0.42717 -0.41989 -0.41657 -0.41131 -0.39806 -0.38893 -0.38438 -0.36633 -0.36208 -0.36039 -0.34993 -0.34868 -0.34694 -0.34360 -0.33201 -0.02101 -0.00970 0.02041 0.02618 0.03236 0.06376 0.07240 0.08177 0.08954 0.10177 0.10616 0.11790 0.12819 0.12856 0.13305 0.14632 0.15022 0.15321 0.15673 0.15892 0.16424 0.17066 0.18296 0.18783 0.19347 0.20117 0.20572 0.21261 0.21788 0.22490 0.23086 0.23736 0.23951 0.24418 0.25225 0.26006 0.26225 0.26545 0.26873 0.27958 0.29009 0.29764 0.30585 0.31433 0.32095 0.33208 0.33709 0.34372 0.35193 0.36787 0.38535 0.38876 0.39691 0.40215 0.42572 0.42800 0.44820 0.46256 0.46859 0.48130 0.49303 0.49817 0.50908 0.51233 0.51666 0.52268 0.53355 0.54785 0.55111 0.56605 0.57942 0.58900 0.59943 0.60572 0.61574 0.64174 0.65462 0.67639 0.69133 0.75960 0.92115 0.92905 0.93308 0.93438 0.94340 0.94733 0.95662 0.96538 0.96807 0.99065 0.99681 1.00434 1.02017 1.02803 1.03246 1.03949 1.05379 1.06809 1.07592 1.09807 1.10294 1.13480 1.18084 1.20403 1.22855 1.23132 1.23976 1.26997 1.27539 1.28783 1.30438 1.31882 1.32701 1.34600 1.36066 1.37437 1.38129 1.38924 1.39333 1.40784 1.41476 1.42768 1.43410 1.44832 1.45674 1.47252 1.48525 1.50037 1.50811 1.51452 1.53151 1.54115 1.55223 1.57002 1.58635 1.59749 1.60660 1.64003 1.65976 1.67313 1.67961 1.69355 1.70276 1.74025 1.75351 1.79230 1.80398 1.82323 1.91718 1.95448 1.98300 1.99921 2.02806 2.03838 2.04890 2.06139 2.09245 2.12356 2.13122 2.20318 2.22587 2.25140 2.26468 2.30045 2.31753 2.34430 2.37803 2.38660 2.40757 2.45988 2.52490 2.55956 2.59794 2.61272 2.61505 2.65827 2.67244 2.69551 2.71202 2.78203 2.80138 2.82868 2.85563 2.91908 3.04473 3.06144 3.07935 3.08596 3.09790 3.10613 3.10992 3.12491 3.13327 3.14418 3.15585 3.16460 3.24641 3.27884 3.29633 3.29914 3.30494 3.31057 3.33483 3.34822 3.50653 3.56075 3.63845 3.65812 3.67610 3.69970 3.73761 3.78497 3.80513 3.80869 3.82405 3.83755 3.84969 3.85621 3.86303 3.87798 3.87859 3.88627 3.89373 3.90029 3.91392 3.94970 3.95952 3.99446 4.10918 4.25170 4.26204 4.38820 4.65390 4.67717 4.96396 4.96769 4.98532 4.99067 4.99904 5.02635 5.13458 5.30727 5.36186 5.37276 5.38623 5.40615 5.45496 5.57374 5.59300 5.60012 5.61779 5.63596 5.65612 5.67174 5.90710 6.31895 6.33487 6.40273 6.42344 6.43590 6.45761 6.52803 6.58958 6.64869 14.57111 49.85212 49.87486 49.88584 49.89817 49.91139 49.93813 49.95964 66.84627 66.85411 66.85848 1-A. -1.1486 0.3897 0.3188 1.2541 -46.6062 -76.4530 -72.2225 -4.6688 2.8198 0.5504 18.4877 -11.3591 -7.1286 -4.6688 2.8198 0.5504 8.0173 19.7454 -3.5087 1.3465 8.1614 17.3689 9.6993 13.6938 11.9228 -16.9833 -1217.1165 -885.2339 -478.5814 18.4010 138.2427 -3.0493 29.9453 5.3561 -2.1117 -490.0155 -417.9311 -244.6565 -24.7188 -22.6194 -26.3666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; 0.000000 1.018843 0.000000 1.016488 1.597494 0.000000 2.871995 2.024685 3.213420 0.000000 5.078342 4.683767 4.656568 3.596392 0.000000 5.422968 4.923617 5.163947 3.477819 0.963171 0.000000 2.452373 2.799577 2.811466 3.167197 4.696104 4.833912 0.000000 1.068861 1.639978 1.637600 2.843158 4.886501 5.151985 1.396549 0.000000 4.553899 4.314613 4.138873 3.445961 0.974695 1.530652 3.892908 4.220892 0.000000 3.162439 3.652185 3.534893 4.096500 5.482890 5.605869 0.977464 2.108099 4.619344 0.000000 2.580483 1.586920 2.897466 0.972378 4.039927 4.071650 3.625524 2.914753 3.962336 4.565539 0.000000 2.972552 2.091498 2.957666 1.542537 3.486075 3.648409 4.102198 3.393393 3.563190 5.074929 0.976426 0.000000 4.931742 5.460666 5.241260 5.745933 6.683484 6.745301 2.735108 3.898890 5.762663 1.809956 6.312453 6.813736 0.000000 5.175952 5.578606 5.418832 5.546606 6.127394 6.121639 2.783091 4.114558 5.219851 2.064968 6.221475 6.662512 0.968861 0.000000 5.555426 6.045615 5.981563 6.279995 7.464110 7.444366 3.416639 4.535105 6.570944 2.493211 6.864046 7.451722 0.961839 1.546074 0.000000 2.585617 2.901247 1.595370 3.906437 3.954499 4.696103 3.648228 2.916715 3.492568 4.350382 3.677355 3.316444 5.870679 5.887238 6.736189 0.000000 2.970695 2.953131 2.093503 3.603421 3.415853 4.170945 4.115762 3.391232 3.180891 4.931638 3.311019 2.726667 6.513983 6.433823 7.364315 0.976950 0.000000 2.874476 3.210134 2.031334 3.882810 3.484237 4.219375 3.193701 2.843781 2.848956 3.842122 3.896714 3.596418 5.230127 5.148065 6.134713 0.970680 1.537956 0.000000 3.947621 3.415454 3.419491 3.108428 2.670424 3.230632 4.937975 4.348453 2.975224 5.877554 2.824273 1.888817 7.502529 7.259826 8.284661 2.826261 1.889751 3.098972 0.000000 4.341969 3.837619 3.839519 3.129894 1.696023 2.295580 4.821720 4.514141 2.144076 5.734597 3.152269 2.321894 7.236594 6.875564 8.027435 3.146143 2.316959 3.111577 0.992513 0.000000 4.773652 4.224275 4.214546 3.919005 3.207318 3.755251 5.897029 5.260168 3.691155 6.834889 3.549729 2.575087 8.456531 8.205736 9.244931 3.514082 2.537691 3.874284 0.962296 1.574000 0.000000 3.332312 3.378211 3.423835 2.953133 3.529846 3.578556 1.449786 2.465166 2.699397 2.045161 3.653722 3.920650 3.274658 2.865398 4.004789 3.746595 3.985631 3.069917 4.460952 4.069656 5.405935 0.000000 4.626023 4.726944 4.741860 4.139365 4.224716 4.124080 2.358199 3.659921 3.385556 2.404977 4.940161 5.228060 2.780415 2.026157 3.417861 4.968920 5.249641 4.173542 5.685270 5.151540 6.599425 1.397130 0.000000 3.512072 3.639707 3.167495 3.441617 2.763482 3.176172 2.378580 2.915016 1.818393 2.973710 3.943652 3.864121 4.124208 3.732557 4.997103 2.847889 3.069246 1.987877 3.763602 3.309332 4.651586 1.454742 2.315210 0.000000 3.534326 3.155362 3.747307 1.910743 3.084674 2.852246 2.351816 2.922251 2.579946 3.121755 2.808663 3.114411 4.440108 4.003830 5.016593 4.153963 4.080534 3.675322 3.947322 3.529512 4.846471 1.421744 2.319856 2.290987 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3195,-2.4312,.1199;-.8978,-2.0509,.8675;-.7917,-2.1205,-.7249;-1.0834,-.34,1.9341;-1.8903,2.382,-.2736;-1.6677,2.8027,.5638;1.5206,-.8118,.1942;.5599,-1.8244,.151;-1.0467,2.0082,-.5877;2.4652,-.9391,-.0229;-1.7123,-1.0719,1.8144;-2.4341,-.6922,1.2776;4.1643,-.4454,-.4038;3.9369,.4874,-.2742;4.9315,-.6175,.1503;-1.472,-1.2195,-1.8521;-2.2564,-.8072,-1.4409;-.8356,-.4916,-1.9378;-3.3133,.1242,-.1813;-2.9165,1.0338,-.1987;-4.2647,.2259,-.2836;1.1096,.5785,.1825;2.2058,1.4445,.1646;.2911,.8443,-.9904;.2733,.8469,1.3005; 0.9766225 0.5010386 0.4317633 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 -4.51884167e-01 1.53329257e-01 1.25436463e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001578322 0.002675521 0.001014148 -0.001447931 0.001226911 0.000543781 0.000273599 -0.000599298 0.001861312 -0.001681926 -0.004677328 -0.000812664 0.001415904 0.001675973 -0.001332114 0.000938665 -0.003558692 0.000718752 -0.001911949 0.001106084 0.002045897 -0.000396244 -0.001117124 -0.000718608 -0.004066992 0.000146061 0.002249358 0.001290555 -0.000274173 -0.000636848 0.000800520 0.001567037 0.001629572 0.000693815 0.000207092 -0.002531551 0.000757298 0.003136371 0.000211178 -0.000283505 -0.002833399 -0.003733193 -0.001032418 -0.001901039 0.003154353 0.000262565 0.002287168 0.001153414 0.001595146 -0.000776722 -0.001333785 -0.002929484 -0.002484588 -0.001894529 -0.000676931 0.001838009 0.003860975 0.000115838 -0.001328913 -0.001848902 0.002578739 0.001078426 -0.002013182 -0.001909310 0.000884148 0.003234788 -0.006997102 -0.004314099 0.001900556 0.001264263 0.006725230 -0.006496096 0.009768562 -0.000688655 -0.000226613 0.009768562 0.002571171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028697422823 -860.028697902237 -0.000000479414 -860.028697903718 -0.000000001481 -860.028697907646 -0.000000003928 -860.028697907840 -0.000000000194 -860.028697907841 -0.000000000001 -860.028697908 6 8.574049482825e+02 -3.683877955856e+03 1.144572817870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT14228.900S Tue Apr 25 02:35:13 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.721807 0.423154 0.437689 0.272260 -0.544783 0.264863 -1.003865 0.571969 0.284012 0.477620 -0.560253 0.355569 -0.535802 0.286993 0.272370 -0.554198 0.351141 0.268532 -0.795622 0.441016 0.313215 0.953960 -0.371094 -0.450655 -0.436283 -0.00000 -24.65342 -24.64801 -24.64494 -19.18885 -19.16245 -19.15128 -19.14987 -19.14967 -19.14805 -19.13134 -6.86372 -1.20363 -1.16122 -1.15903 -1.09819 -1.05587 -1.04130 -1.04029 -1.03865 -1.03209 -1.01592 -0.59219 -0.58897 -0.58530 -0.57945 -0.56171 -0.56019 -0.55769 -0.55560 -0.53348 -0.50627 -0.50244 -0.46577 -0.45867 -0.43745 -0.42986 -0.42887 -0.42128 -0.41728 -0.41580 -0.39816 -0.39496 -0.39129 -0.37533 -0.36679 -0.35954 -0.34690 -0.34518 -0.34386 -0.34221 -0.33263 -0.01906 -0.00344 0.02024 0.03295 0.03381 0.06523 0.07669 0.08098 0.09124 0.10569 0.11025 0.12221 0.12740 0.13098 0.13435 0.14820 0.15331 0.15734 0.15947 0.16474 0.16686 0.17304 0.17939 0.19168 0.19542 0.20553 0.20630 0.21596 0.21690 0.22457 0.22618 0.23392 0.23880 0.24324 0.24695 0.25243 0.26061 0.26297 0.26430 0.28379 0.29052 0.29614 0.30479 0.31022 0.31715 0.32821 0.34365 0.34505 0.35195 0.36754 0.37792 0.38636 0.38979 0.42045 0.42976 0.43467 0.44560 0.46291 0.48056 0.48227 0.49239 0.49785 0.50503 0.51120 0.52209 0.52347 0.52935 0.53991 0.55473 0.57431 0.58575 0.59015 0.60538 0.61996 0.62320 0.63421 0.65856 0.67210 0.69605 0.77642 0.91958 0.92371 0.92974 0.93795 0.94906 0.95509 0.95857 0.96877 0.97529 0.98252 0.99132 1.00004 1.01690 1.03574 1.04000 1.04313 1.05756 1.05913 1.07554 1.08865 1.09426 1.14583 1.18176 1.21192 1.22421 1.23791 1.26076 1.26862 1.27712 1.29011 1.30110 1.31304 1.31931 1.33044 1.35120 1.36886 1.38178 1.38657 1.39117 1.40482 1.40874 1.43348 1.43829 1.44931 1.46187 1.47382 1.48083 1.49134 1.49608 1.50718 1.52124 1.53064 1.55401 1.57048 1.58715 1.59440 1.60527 1.63334 1.65760 1.66757 1.67464 1.70405 1.72731 1.75045 1.75548 1.79449 1.80054 1.81144 1.89212 1.97465 1.99661 2.01577 2.03517 2.04847 2.06471 2.11284 2.12478 2.15502 2.17216 2.19861 2.22398 2.23685 2.26129 2.27940 2.30680 2.32756 2.36350 2.39153 2.39892 2.45475 2.47178 2.50268 2.53769 2.61318 2.62695 2.66222 2.67975 2.69003 2.71956 2.76301 2.80687 2.82371 2.85402 2.90964 3.03364 3.05479 3.08071 3.08657 3.10218 3.11262 3.11679 3.11983 3.13330 3.13634 3.15525 3.16965 3.22835 3.26942 3.29442 3.30358 3.30596 3.31050 3.32028 3.34154 3.49734 3.53728 3.64554 3.65013 3.67560 3.69354 3.72242 3.77928 3.80442 3.81032 3.82220 3.84046 3.85423 3.85679 3.86560 3.87216 3.87888 3.88130 3.88865 3.89334 3.91083 3.93742 3.94278 3.98299 4.09500 4.21554 4.22839 4.36130 4.63473 4.67256 4.96003 4.96140 4.97881 4.98944 5.00531 5.02093 5.15371 5.30017 5.35274 5.37047 5.38012 5.40447 5.44784 5.56226 5.59359 5.60289 5.61056 5.62065 5.63693 5.66849 5.80515 6.31511 6.34354 6.42416 6.43221 6.43691 6.45823 6.54978 6.59873 6.66546 14.54634 49.85234 49.86646 49.87449 49.89946 49.91359 49.93425 49.96026 66.83650 66.84539 66.85508 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.661152 0.424493 0.425532 0.281150 -0.568049 0.269351 -0.978794 0.549457 0.292150 0.473129 -0.573012 0.351293 -0.554135 0.279983 0.272917 -0.552340 0.340494 0.280750 -0.773756 0.416885 0.323228 1.003602 -0.398107 -0.473416 -0.451651 -0.00000 -5.38415695e-01 1.14450856e-01 3.99770939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3685 0.2909 1.0161 1.7291 -43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666 20.1494 -8.3605 -11.7889 -5.1303 3.8377 1.8666 14.5000 17.9332 0.7359 2.7103 1.9675 21.4832 6.2508 13.7308 11.5137 -12.1326 -1066.1385 -816.9288 -477.9800 -32.3853 147.9391 -3.4880 37.1452 6.6782 -2.2426 -455.1578 -432.1079 -221.3844 -4.7794 -23.5281 -23.6168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0286979 5.036E-9 1.025E-5 3.8239623,-3.9135636,0.0896012,5.0906237,-11.8446771,-3.6563554 C01 [X(B1F3H14O7)] 0.6607856 -0.1269698 -0.1002416 0.000008244 -0.000009271 -0.000013937 -0.000012913 0.000003862 -0.000000336 0.000004455 -0.000000329 0.000009514 0.000005398 0.000004560 0.000001192 0.000006136 0.000008650 0.000009796 -0.000000724 -0.000001580 -0.000001111 -0.000003429 -0.000021458 -0.000005633 0.000001891 0.000002641 0.000001328 -0.000008391 -0.000005516 -0.000006114 -0.000001513 0.000011031 0.000003251 0.000001316 -0.000002577 0.000003442 -0.000005777 -0.000002783 -0.000005597 -0.000002006 0.000003207 0.000000785 0.000003872 0.000000651 -0.000001035 -0.000001739 0.000000196 0.000000045 -0.000000380 -0.000003189 -0.000000972 -0.000000872 -0.000003565 -0.000006455 0.000001021 0.000004223 -0.000000805 0.000008012 0.000003334 0.000003816 -0.000005967 -0.000003548 -0.000000911 -0.000000778 -0.000001728 0.000000459 -0.000057590 0.000023690 0.000003885 0.000014341 0.000009360 0.000002036 0.000011669 -0.000006878 0.000002858 0.000035725 -0.000012982 0.000000497 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF63 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; Optimization 7H2O-BF3/ CONF63 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF63/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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0188 1.0165 1.0689 1.5869 1.5954 0.9724 0.9632 0.9747 1.696 1.3965 0.9775 1.4498 1.8184 1.81 0.9764 1.8888 0.9689 0.9618 0.977 0.9707 1.8898 0.9925 0.9623 1.3971 1.4547 1.4217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 1 6 6 9 8 8 10 5 7 2 2 4 11 10 10 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 2 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 11 9 20 20 10 22 22 24 13 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 103.4194 103.5156 103.4662 163.6287 104.3442 116.6512 103.4772 124.2946 120.0019 113.3947 162.4763 156.6864 101.8836 106.9338 104.6572 159.5216 90.8081 125.3616 106.4096 106.4576 101.9045 104.3061 159.6604 92.3758 102.9225 126.0139 102.5023 122.2863 107.2479 111.8428 109.9538 109.9681 108.5317 110.764 105.5798 110.6286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 1 1 5 1 1 5 3 8 20 3 8 20 16 7 19 16 7 19 6 4 4 6 4 4 -1 -1 -1 -2 -2 -2 163.6192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.7235 171.0343 176.7144 187.4794 190.5465 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 8 2 2 3 3 2 2 8 8 1 1 6 20 6 6 6 9 9 9 8 22 8 8 8 10 10 10 5 7 7 2 4 11 11 11 10 3 18 16 16 16 7 23 25 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 10 10 11 11 12 12 12 13 16 16 17 17 17 22 22 22 2 2 7 7 7 7 16 16 16 16 11 11 9 9 19 19 19 19 19 19 10 10 22 22 22 22 22 22 24 13 13 12 12 19 19 19 14 17 17 19 19 19 24 24 24 11 11 10 22 10 22 17 18 17 18 4 12 24 24 12 17 21 12 17 21 13 13 23 24 25 23 24 25 22 14 15 19 19 17 20 21 15 19 19 12 20 21 9 9 9 -55.8998 51.7727 149.721 -49.7468 -104.8337 55.6985 -8.4752 98.205 -113.1905 -6.5103 -45.5008 64.0333 103.0558 -19.4502 -41.5297 -134.7447 95.3241 69.6049 -23.6101 -153.5413 167.8694 5.2146 -177.0827 -56.4318 59.4122 -13.6062 107.0448 -137.1112 -82.0923 3.7649 114.6474 -47.0175 60.5681 37.4528 -65.9511 171.1692 127.4107 48.7637 -58.5324 -39.0068 64.7889 -175.2538 142.7628 -94.61 24.1822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00038 0.00056 0.00067 0.00071 0.00101 0.00272 0.00280 0.00400 0.00451 0.00498 0.00555 0.00709 0.00780 0.00919 0.00965 0.01097 0.01240 0.01299 0.01381 0.01547 0.01714 0.01922 0.02010 0.02271 0.02487 0.02540 0.02850 0.02966 0.03179 0.03456 0.03754 0.03821 0.04160 0.04449 0.04954 0.05241 0.05569 0.06071 0.06854 0.07145 0.08259 0.08875 0.09042 0.10132 0.10779 0.12977 0.14144 0.16261 0.20550 0.21596 0.24133 0.26831 0.31127 0.33799 0.34940 0.35573 0.39745 0.43747 0.46463 0.47726 0.48799 0.49469 0.50307 0.50852 0.51110 0.53688 0.53936 0.54192 Angle between quadratic step and forces= 81.29 degrees. 1 2 3 0.00204791 0.00000329 0.00000000 0.00000188 0.00000053 0.00000053 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.92533 1.92088 2.01986 2.99884 3.01481 1.83753 1.82013 1.84191 3.20502 2.63909 1.84714 2.73970 3.43626 3.42032 1.84518 3.56935 1.83088 1.81761 1.84617 1.83432 3.57111 1.87558 1.81848 2.64019 2.74906 2.68671 1.80501 1.80669 1.80583 2.85586 1.82115 2.03595 1.80602 2.16935 2.09443 1.97911 2.83575 2.73469 1.77820 1.86635 1.82661 2.78418 1.58490 2.18797 1.85720 1.85804 1.77857 1.82049 2.78660 1.61226 1.79634 2.19936 1.78900 2.13430 1.87183 1.95203 1.91906 1.91931 1.89423 1.93320 1.84272 1.93083 2.85569 2.97969 2.98511 3.08425 3.27213 3.32566 -0.97564 0.90360 2.61312 -0.86825 -1.82969 0.97212 -0.14792 1.71400 -1.97555 -0.11363 -0.79414 1.11759 1.79866 -0.33947 -0.72483 -2.35174 1.66372 1.21484 -0.41207 -2.67980 2.92987 0.09101 -3.09068 -0.98492 1.03694 -0.23747 1.86828 -2.39304 -1.43278 0.06571 2.00098 -0.82061 1.05711 0.65368 -1.15106 2.98747 2.22374 0.85109 -1.02158 -0.68080 1.13078 -3.05876 2.49168 -1.65126 0.42206 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00003 -0.00026 0.00018 -0.00002 -0.00001 0.00002 -0.00031 0.00013 -0.00001 -0.00006 -0.00041 0.00049 0.00003 -0.00056 0.00001 -0.00000 0.00000 -0.00002 -0.00004 0.00002 -0.00000 -0.00006 0.00009 0.00005 0.00007 0.00020 0.00018 0.00033 0.00013 0.00040 0.00044 -0.00044 -0.00066 -0.00006 -0.00034 -0.00070 -0.00014 -0.00018 -0.00001 0.00044 -0.00021 0.00022 0.00000 -0.00005 -0.00007 0.00001 -0.00016 0.00030 -0.00003 -0.00002 -0.00043 0.00006 0.00002 0.00007 0.00017 -0.00017 -0.00014 0.00010 -0.00003 0.00031 0.00009 0.00006 0.00019 -0.00004 -0.00021 -0.00003 0.00055 0.00083 0.00464 -0.00004 0.00482 0.00014 0.00006 0.00005 -0.00020 -0.00020 -0.00104 -0.00117 0.00261 0.00190 -0.00121 -0.00146 -0.00125 -0.00057 -0.00083 -0.00062 -0.00193 0.00242 0.00019 0.00018 0.00014 -0.00391 -0.00392 -0.00396 -0.00175 0.00019 0.00010 0.00121 0.00099 -0.00082 -0.00045 -0.00043 0.00015 -0.00105 -0.00096 0.00097 0.00097 0.00067 0.00035 0.00045 0.00048 0.00001 -0.00006 -0.00003 -0.00026 0.00018 -0.00002 -0.00001 0.00002 -0.00031 0.00013 -0.00001 -0.00006 -0.00041 0.00049 0.00003 -0.00056 0.00001 -0.00000 0.00000 -0.00002 -0.00004 0.00002 -0.00000 -0.00006 0.00009 0.00005 0.00007 0.00020 0.00018 0.00033 0.00013 0.00040 0.00044 -0.00044 -0.00066 -0.00006 -0.00034 -0.00070 -0.00014 -0.00018 -0.00001 0.00044 -0.00021 0.00022 0.00000 -0.00005 -0.00007 0.00001 -0.00016 0.00030 -0.00003 -0.00002 -0.00043 0.00006 0.00002 0.00007 0.00017 -0.00017 -0.00014 0.00010 -0.00003 0.00031 0.00009 0.00006 0.00019 -0.00004 -0.00021 -0.00003 0.00055 0.00083 0.00464 -0.00004 0.00482 0.00014 0.00006 0.00005 -0.00020 -0.00020 -0.00104 -0.00117 0.00261 0.00190 -0.00121 -0.00146 -0.00125 -0.00058 -0.00083 -0.00062 -0.00193 0.00242 0.00019 0.00018 0.00014 -0.00391 -0.00392 -0.00396 -0.00175 0.00019 0.00010 0.00121 0.00099 -0.00082 -0.00045 -0.00043 0.00015 -0.00105 -0.00096 0.00097 0.00096 0.00067 0.00035 0.00045 0.00048 1.92535 1.92082 2.01983 2.99859 3.01500 1.83750 1.82012 1.84192 3.20471 2.63922 1.84713 2.73964 3.43586 3.42081 1.84520 3.56879 1.83089 1.81761 1.84617 1.83430 3.57107 1.87560 1.81847 2.64014 2.74916 2.68675 1.80508 1.80689 1.80600 2.85619 1.82128 2.03635 1.80646 2.16891 2.09377 1.97905 2.83541 2.73400 1.77807 1.86617 1.82660 2.78462 1.58469 2.18819 1.85720 1.85798 1.77850 1.82050 2.78644 1.61256 1.79631 2.19933 1.78857 2.13436 1.87185 1.95209 1.91923 1.91913 1.89410 1.93330 1.84269 1.93115 2.85579 2.97975 2.98530 3.08421 3.27193 3.32563 -0.97508 0.90444 2.61776 -0.86829 -1.82487 0.97227 -0.14786 1.71406 -1.97574 -0.11383 -0.79518 1.11643 1.80127 -0.33757 -0.72604 -2.35320 1.66247 1.21426 -0.41291 -2.68042 2.92795 0.09343 -3.09049 -0.98475 1.03708 -0.24138 1.86436 -2.39700 -1.43453 0.06590 2.00107 -0.81940 1.05810 0.65286 -1.15151 2.98704 2.22389 0.85003 -1.02254 -0.67983 1.13174 -3.05809 2.49203 -1.65081 0.42254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.007776 0.002048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.925340e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.8986795342 25 25 25 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) -0.0271877387 0.000000 1.018843 0.000000 1.016488 1.597494 0.000000 2.871995 2.024685 3.213420 0.000000 5.078342 4.683767 4.656568 3.596392 0.000000 5.422968 4.923617 5.163947 3.477819 0.963171 0.000000 2.452373 2.799577 2.811466 3.167197 4.696104 4.833912 0.000000 1.068861 1.639978 1.637600 2.843158 4.886501 5.151985 1.396549 0.000000 4.553899 4.314613 4.138873 3.445961 0.974695 1.530652 3.892908 4.220892 0.000000 3.162439 3.652185 3.534893 4.096500 5.482890 5.605869 0.977464 2.108099 4.619344 0.000000 2.580483 1.586920 2.897466 0.972378 4.039927 4.071650 3.625524 2.914753 3.962336 4.565539 0.000000 2.972552 2.091498 2.957666 1.542537 3.486075 3.648409 4.102198 3.393393 3.563190 5.074929 0.976426 0.000000 4.931742 5.460666 5.241260 5.745933 6.683484 6.745301 2.735108 3.898890 5.762663 1.809956 6.312453 6.813736 0.000000 5.175952 5.578606 5.418832 5.546606 6.127394 6.121639 2.783091 4.114558 5.219851 2.064968 6.221475 6.662512 0.968861 0.000000 5.555426 6.045615 5.981563 6.279995 7.464110 7.444366 3.416639 4.535105 6.570944 2.493211 6.864046 7.451722 0.961839 1.546074 0.000000 2.585617 2.901247 1.595370 3.906437 3.954499 4.696103 3.648228 2.916715 3.492568 4.350382 3.677355 3.316444 5.870679 5.887238 6.736189 0.000000 2.970695 2.953131 2.093503 3.603421 3.415853 4.170945 4.115762 3.391232 3.180891 4.931638 3.311019 2.726667 6.513983 6.433823 7.364315 0.976950 0.000000 2.874476 3.210134 2.031334 3.882810 3.484237 4.219375 3.193701 2.843781 2.848956 3.842122 3.896714 3.596418 5.230127 5.148065 6.134713 0.970680 1.537956 0.000000 3.947621 3.415454 3.419491 3.108428 2.670424 3.230632 4.937975 4.348453 2.975224 5.877554 2.824273 1.888817 7.502529 7.259826 8.284661 2.826261 1.889751 3.098972 0.000000 4.341969 3.837619 3.839519 3.129894 1.696023 2.295580 4.821720 4.514141 2.144076 5.734597 3.152269 2.321894 7.236594 6.875564 8.027435 3.146143 2.316959 3.111577 0.992513 0.000000 4.773652 4.224275 4.214546 3.919005 3.207318 3.755251 5.897029 5.260168 3.691155 6.834889 3.549729 2.575087 8.456531 8.205736 9.244931 3.514082 2.537691 3.874284 0.962296 1.574000 0.000000 3.332312 3.378211 3.423835 2.953133 3.529846 3.578556 1.449786 2.465166 2.699397 2.045161 3.653722 3.920650 3.274658 2.865398 4.004789 3.746595 3.985631 3.069917 4.460952 4.069656 5.405935 0.000000 4.626023 4.726944 4.741860 4.139365 4.224716 4.124080 2.358199 3.659921 3.385556 2.404977 4.940161 5.228060 2.780415 2.026157 3.417861 4.968920 5.249641 4.173542 5.685270 5.151540 6.599425 1.397130 0.000000 3.512072 3.639707 3.167495 3.441617 2.763482 3.176172 2.378580 2.915016 1.818393 2.973710 3.943652 3.864121 4.124208 3.732557 4.997103 2.847889 3.069246 1.987877 3.763602 3.309332 4.651586 1.454742 2.315210 0.000000 3.534326 3.155362 3.747307 1.910743 3.084674 2.852246 2.351816 2.922251 2.579946 3.121755 2.808663 3.114411 4.440108 4.003830 5.016593 4.153963 4.080534 3.675322 3.947322 3.529512 4.846471 1.421744 2.319856 2.290987 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3195,-2.4312,.1199;-.8978,-2.0509,.8675;-.7917,-2.1205,-.7249;-1.0834,-.34,1.9341;-1.8903,2.382,-.2736;-1.6677,2.8027,.5638;1.5206,-.8118,.1942;.5599,-1.8244,.151;-1.0467,2.0082,-.5877;2.4652,-.9391,-.0229;-1.7123,-1.0719,1.8144;-2.4341,-.6922,1.2776;4.1643,-.4454,-.4038;3.9369,.4874,-.2742;4.9315,-.6175,.1503;-1.472,-1.2195,-1.8521;-2.2564,-.8072,-1.4409;-.8356,-.4916,-1.9378;-3.3133,.1242,-.1813;-2.9165,1.0338,-.1987;-4.2647,.2259,-.2836;1.1096,.5785,.1825;2.2058,1.4445,.1646;.2911,.8443,-.9904;.2733,.8469,1.3005; 0.9766225 0.5010386 0.4317633 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028697907836 -860.028697908 1 8.574049457350e+02 -3.683877931390e+03 1.144572795952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.69D+01 1.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.78D+00 2.65D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-02 1.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.74D-05 1.06D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-07 4.54D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-10 1.45D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.20D-13 3.26D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.436 -0.062 72.014 -0.274 0.442 66.910 95.654 0.487 86.881 0.071 1.190 83.169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4045.700S Tue Apr 25 02:43:41 2023 -24.65342 -24.64801 -24.64494 -19.18885 -19.16245 -19.15128 -19.14987 -19.14967 -19.14805 -19.13134 -6.86372 -1.20363 -1.16122 -1.15903 -1.09819 -1.05587 -1.04130 -1.04029 -1.03865 -1.03209 -1.01592 -0.59219 -0.58897 -0.58530 -0.57945 -0.56171 -0.56019 -0.55769 -0.55560 -0.53348 -0.50627 -0.50244 -0.46577 -0.45867 -0.43745 -0.42986 -0.42887 -0.42128 -0.41728 -0.41580 -0.39816 -0.39496 -0.39129 -0.37533 -0.36679 -0.35954 -0.34690 -0.34518 -0.34386 -0.34221 -0.33263 -0.01906 -0.00344 0.02024 0.03295 0.03380 0.06523 0.07669 0.08098 0.09124 0.10569 0.11025 0.12221 0.12740 0.13098 0.13435 0.14820 0.15331 0.15734 0.15947 0.16474 0.16686 0.17304 0.17939 0.19168 0.19542 0.20553 0.20630 0.21596 0.21690 0.22457 0.22618 0.23392 0.23880 0.24324 0.24695 0.25243 0.26061 0.26297 0.26430 0.28379 0.29052 0.29614 0.30479 0.31022 0.31715 0.32821 0.34365 0.34505 0.35195 0.36754 0.37792 0.38636 0.38979 0.42045 0.42976 0.43467 0.44560 0.46291 0.48056 0.48227 0.49239 0.49785 0.50503 0.51120 0.52209 0.52347 0.52935 0.53991 0.55473 0.57431 0.58575 0.59015 0.60538 0.61996 0.62320 0.63421 0.65856 0.67210 0.69605 0.77642 0.91958 0.92371 0.92974 0.93795 0.94906 0.95509 0.95857 0.96877 0.97529 0.98252 0.99132 1.00004 1.01690 1.03574 1.04000 1.04313 1.05756 1.05913 1.07554 1.08865 1.09426 1.14583 1.18176 1.21192 1.22421 1.23791 1.26076 1.26862 1.27712 1.29011 1.30110 1.31304 1.31931 1.33044 1.35120 1.36886 1.38178 1.38657 1.39117 1.40482 1.40874 1.43348 1.43829 1.44931 1.46187 1.47382 1.48083 1.49134 1.49608 1.50718 1.52124 1.53064 1.55401 1.57048 1.58715 1.59440 1.60527 1.63334 1.65760 1.66757 1.67464 1.70405 1.72731 1.75045 1.75548 1.79449 1.80054 1.81144 1.89212 1.97465 1.99661 2.01577 2.03517 2.04847 2.06471 2.11284 2.12478 2.15502 2.17216 2.19861 2.22398 2.23685 2.26129 2.27940 2.30680 2.32756 2.36350 2.39153 2.39892 2.45475 2.47178 2.50268 2.53769 2.61318 2.62695 2.66222 2.67975 2.69003 2.71956 2.76301 2.80687 2.82371 2.85402 2.90964 3.03364 3.05479 3.08071 3.08657 3.10218 3.11262 3.11679 3.11983 3.13330 3.13634 3.15525 3.16965 3.22835 3.26942 3.29442 3.30358 3.30596 3.31050 3.32028 3.34154 3.49734 3.53728 3.64554 3.65013 3.67560 3.69354 3.72242 3.77928 3.80442 3.81032 3.82220 3.84046 3.85423 3.85679 3.86560 3.87216 3.87888 3.88130 3.88865 3.89334 3.91083 3.93742 3.94278 3.98299 4.09500 4.21554 4.22839 4.36130 4.63473 4.67256 4.96003 4.96140 4.97881 4.98944 5.00531 5.02093 5.15371 5.30017 5.35274 5.37047 5.38012 5.40447 5.44784 5.56226 5.59359 5.60289 5.61056 5.62065 5.63693 5.66849 5.80515 6.31511 6.34354 6.42416 6.43221 6.43691 6.45823 6.54978 6.59873 6.66546 14.54634 49.85234 49.86646 49.87449 49.89946 49.91359 49.93425 49.96026 66.83650 66.84539 66.85508 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.661152 0.424493 0.425532 0.281150 -0.568050 0.269351 -0.978795 0.549457 0.292150 0.473129 -0.573012 0.351293 -0.554135 0.279983 0.272918 -0.552340 0.340494 0.280750 -0.773756 0.416885 0.323228 1.003602 -0.398107 -0.473416 -0.451650 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.738330 -0.006549 -0.505666 0.059431 -0.001235 0.068903 -0.033643 1.003602 -0.398107 -0.473416 -0.451650 0.00000 -5.38415577e-01 1.14450681e-01 3.99771611e-01 8.54357636e+01 -6.16173488e-02 7.20138785e+01 -2.73680200e-01 4.41943897e-01 6.69098356e+01 -0.0007 -0.0000 0.0003 1.5187 4.5964 7.2051 17.4370 50.7038 53.8222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4275 50.7012 53.8199 68.1633 71.1780 77.2527 106.1696 128.5566 135.7778 161.2643 170.8476 172.6027 187.4341 214.7880 221.5485 254.9854 279.9049 283.9536 293.9026 300.5456 333.1085 339.8576 346.0119 404.0298 426.7079 439.2052 482.7425 491.5708 503.8636 514.2693 557.1412 571.4690 615.4992 663.8066 681.6709 696.2370 709.1002 748.8364 810.6876 856.5936 921.8731 936.5827 974.2289 977.5529 1025.5273 1074.1186 1332.8811 1517.5876 1622.8081 1644.3895 1671.1773 1696.5270 1721.0847 1779.8175 1828.4673 2081.1184 2803.6323 2983.2562 3280.1834 3551.4563 3584.5847 3618.5549 3648.0763 3708.6452 3742.5506 3748.3308 3867.5617 3874.5578 3895.4979 6.3379 4.7465 5.9248 8.0367 9.0576 6.8044 6.2068 5.9788 5.4642 6.8613 4.8363 5.4488 6.3001 1.0782 4.2982 1.2800 6.1863 4.8716 1.2214 4.5763 1.1258 11.9581 7.7232 1.2412 3.1942 1.1673 1.2939 2.5189 1.9312 3.5408 1.3798 2.3482 1.0593 1.0954 1.0546 1.0818 1.1340 7.5615 1.0808 1.1271 2.3023 1.3230 1.1999 1.1459 6.0837 3.5786 1.3157 1.0961 1.0808 1.0760 1.0739 1.0720 1.0697 1.0467 1.0486 1.1254 1.0953 1.0402 1.0663 1.0680 1.0595 1.0552 1.0582 1.0720 1.0692 1.0526 1.0690 1.0666 1.0763 0.0011 0.0072 0.0101 0.0220 0.0270 0.0239 0.0412 0.0582 0.0594 0.1051 0.0832 0.0956 0.1304 0.0293 0.1243 0.0490 0.2856 0.2314 0.0622 0.2435 0.0736 0.8138 0.5448 0.1194 0.3427 0.1327 0.1777 0.3586 0.2889 0.5517 0.2523 0.4518 0.2364 0.2844 0.2887 0.3090 0.3360 2.4982 0.4185 0.4872 1.1528 0.6838 0.6710 0.6452 3.7697 2.4326 1.3772 1.4874 1.6770 1.7143 1.7671 1.8179 1.8668 1.9535 2.0655 2.8719 5.0723 5.4546 6.7598 7.9368 8.0211 8.1403 8.2972 8.6868 8.8238 8.7134 9.4213 9.4337 9.6227 3.8116 6.0864 5.3554 3.2108 1.8621 4.3925 3.3166 6.3278 9.9979 5.1683 5.0971 24.1869 23.7026 135.8482 13.9606 37.9422 85.4427 3.6977 56.2533 62.3829 90.6076 8.8888 10.2613 6.5846 82.5930 27.9918 14.1459 38.2178 118.7485 29.6535 62.1683 196.8380 27.4449 77.4920 296.6771 62.4365 164.9950 91.0819 106.2742 330.1052 111.2137 21.5072 51.6602 191.0620 264.4819 443.7052 92.4325 607.0883 65.6943 114.6512 45.9267 10.5683 80.5920 78.7819 127.7169 2636.1738 1324.2687 1052.1127 893.7639 804.9843 330.6102 364.6485 421.8812 273.6203 408.1169 118.9184 86.0049 73.0828 103.3991 -0.01 -0.01 -0.08 0.04 -0.02 -0.05 -0.05 0.00 -0.05 0.11 -0.02 -0.03 -0.03 0.00 0.10 0.03 -0.05 0.11 -0.02 0.01 -0.18 -0.01 -0.01 -0.12 -0.06 0.01 0.02 0.03 0.01 0.04 0.11 -0.02 0.01 0.07 -0.02 0.06 0.12 -0.04 0.43 0.09 -0.03 0.29 -0.02 0.01 0.64 -0.11 0.02 0.00 -0.09 0.02 0.05 -0.12 0.02 -0.03 -0.02 -0.00 0.12 -0.02 -0.00 0.12 -0.02 -0.00 0.17 -0.01 0.01 -0.13 -0.00 0.00 -0.16 -0.07 0.02 -0.08 0.05 0.01 -0.08 0.00 0.02 0.06 -0.02 0.05 0.02 0.03 -0.01 0.03 -0.07 0.13 -0.09 0.03 -0.09 0.36 0.17 -0.52 0.54 -0.01 0.03 0.06 -0.00 0.04 0.06 -0.04 -0.03 0.12 -0.02 0.01 0.06 -0.05 0.12 -0.05 -0.06 0.05 -0.09 -0.03 -0.07 -0.01 0.02 -0.05 -0.07 -0.02 -0.06 -0.03 0.07 -0.07 -0.04 0.04 -0.06 -0.10 0.06 -0.06 -0.03 -0.04 -0.06 -0.17 -0.04 -0.06 -0.04 -0.04 -0.04 -0.21 0.01 0.04 -0.03 0.02 0.02 -0.09 -0.00 -0.02 -0.03 0.01 0.11 -0.04 0.01 -0.06 0.03 -0.00 -0.10 0.03 -0.00 -0.05 0.03 -0.03 -0.15 0.07 0.23 0.10 0.09 0.47 -0.29 0.23 -0.02 -0.01 0.04 -0.01 -0.05 0.03 0.12 0.08 -0.17 -0.02 0.02 0.03 -0.04 -0.13 0.05 -0.00 -0.09 0.03 -0.04 0.15 0.01 -0.09 0.13 0.04 0.00 0.19 -0.04 -0.01 -0.07 0.05 0.03 0.00 0.08 0.02 -0.10 -0.02 0.15 0.14 0.06 0.23 0.11 0.08 0.16 0.23 0.06 -0.07 -0.03 -0.06 -0.11 0.03 0.05 0.07 -0.08 -0.16 -0.21 -0.03 -0.16 -0.02 -0.02 0.07 -0.02 0.07 0.03 -0.02 -0.06 0.04 -0.06 0.07 -0.07 0.06 0.14 0.05 0.00 0.23 0.02 0.09 -0.08 -0.08 0.01 -0.11 0.02 0.07 0.06 0.15 0.10 -0.01 -0.05 -0.08 0.10 -0.11 -0.04 0.12 -0.15 0.12 0.27 0.01 -0.07 0.22 -0.00 0.13 0.42 0.05 -0.05 -0.15 0.02 -0.04 -0.09 -0.01 -0.04 -0.17 -0.02 0.01 0.16 -0.16 0.03 0.15 -0.09 0.02 0.19 -0.17 0.00 -0.11 0.02 -0.07 -0.01 -0.13 -0.19 -0.15 0.15 0.15 -0.18 0.15 0.05 0.04 -0.25 0.05 -0.03 -0.22 0.03 0.05 -0.22 0.16 -0.06 -0.04 0.08 -0.00 -0.05 0.14 -0.04 -0.05 0.03 0.02 0.38 0.04 0.06 -0.11 0.04 -0.08 -0.06 0.01 0.02 0.30 0.16 -0.05 -0.10 0.14 0.00 -0.03 -0.06 -0.02 0.02 -0.05 -0.00 -0.13 -0.00 0.08 -0.03 -0.19 -0.00 -0.18 -0.14 -0.02 -0.07 -0.21 0.00 -0.21 0.03 0.03 0.09 0.05 0.02 0.04 0.02 0.05 0.21 -0.02 0.01 0.11 -0.04 0.04 -0.12 -0.06 -0.26 0.08 0.02 0.22 0.08 0.06 -0.14 0.02 0.05 -0.14 0.01 0.07 -0.18 0.01 0.14 -0.11 0.05 -0.06 0.24 0.01 -0.11 0.25 0.02 -0.13 0.04 -0.05 0.00 -0.03 0.01 -0.04 0.26 0.04 -0.12 0.03 -0.01 0.11 -0.08 0.01 0.17 -0.02 -0.03 -0.15 -0.17 0.01 -0.04 -0.14 -0.05 -0.19 -0.24 0.04 0.18 -0.12 -0.04 0.20 -0.07 -0.04 0.21 -0.14 -0.02 0.27 0.01 -0.05 0.18 0.05 -0.02 0.26 -0.06 -0.05 -0.10 0.06 0.01 -0.06 0.01 -0.07 -0.17 0.10 0.07 0.00 0.07 0.07 -0.25 0.18 -0.01 -0.18 0.21 0.04 -0.18 0.19 -0.05 0.05 0.03 0.26 0.03 -0.06 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 -0.17 0.03 -0.01 0.05 -0.04 0.02 -0.03 -0.05 -0.02 -0.00 0.07 0.27 0.04 0.11 0.24 0.00 0.10 0.01 -0.09 0.07 0.04 0.02 0.16 -0.00 0.05 0.02 -0.27 0.09 0.07 -0.25 0.10 -0.02 -0.27 0.22 -0.15 0.01 0.17 -0.12 0.02 0.21 -0.19 0.03 -0.01 -0.04 -0.00 -0.01 -0.03 -0.02 -0.02 -0.03 0.01 0.01 -0.04 0.01 -0.06 -0.05 0.01 -0.07 -0.05 0.00 0.03 0.10 -0.01 -0.09 -0.07 0.04 -0.05 0.03 -0.00 -0.05 0.09 -0.04 0.01 -0.05 0.09 -0.05 -0.13 0.09 -0.06 0.01 0.02 0.01 -0.04 0.08 -0.08 -0.06 -0.01 -0.07 -0.04 -0.03 0.02 0.03 0.01 -0.06 0.03 -0.10 0.04 0.16 0.03 0.34 0.30 0.08 0.21 0.16 -0.07 0.36 0.34 0.45 -0.05 0.01 0.09 -0.09 0.02 0.08 -0.06 -0.03 0.09 -0.01 -0.07 -0.02 -0.04 -0.03 -0.18 -0.06 -0.15 -0.03 0.01 0.02 -0.04 -0.14 -0.18 -0.02 -0.07 -0.03 -0.02 -0.11 -0.12 -0.02 0.34 0.17 -0.30 -0.01 -0.03 0.01 -0.02 -0.05 0.02 -0.12 -0.09 0.00 -0.16 -0.24 -0.03 -0.01 -0.00 -0.00 -0.11 -0.10 0.07 0.28 0.18 -0.11 0.19 0.15 -0.01 -0.12 0.19 0.03 -0.30 0.13 0.15 0.03 0.30 -0.16 0.04 0.02 0.05 0.02 0.03 0.02 0.07 0.00 0.11 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 -0.03 -0.06 0.04 -0.01 -0.06 0.00 0.05 -0.13 0.07 0.06 0.03 -0.01 -0.01 0.05 -0.01 0.01 0.06 0.00 0.06 0.16 0.01 0.02 0.07 -0.01 0.29 0.22 -0.24 -0.12 0.12 0.05 -0.13 0.09 0.07 0.10 -0.00 0.03 0.05 -0.05 -0.02 -0.12 0.12 0.05 0.10 0.07 -0.02 0.25 0.20 0.01 0.15 0.11 0.09 0.20 -0.16 -0.06 0.37 -0.11 -0.11 0.08 -0.29 0.06 0.04 0.04 -0.02 0.02 0.01 -0.04 0.04 0.05 0.04 -0.03 0.00 -0.03 -0.11 0.03 -0.01 -0.04 -0.07 -0.02 -0.05 -0.06 -0.00 -0.17 0.08 0.12 -0.03 -0.13 -0.03 -0.19 -0.16 -0.05 -0.00 0.01 0.10 -0.08 0.19 0.00 0.09 -0.14 0.03 -0.06 0.11 -0.15 0.10 -0.11 -0.02 0.20 -0.09 -0.06 0.01 0.03 -0.07 -0.00 0.00 0.05 0.06 -0.14 -0.09 0.01 0.04 -0.06 -0.06 0.11 -0.23 -0.03 0.13 -0.27 -0.05 -0.04 0.00 0.03 -0.02 0.01 -0.09 -0.12 0.04 0.11 -0.08 -0.17 0.06 -0.13 -0.23 0.10 -0.05 -0.05 -0.01 0.01 0.28 0.05 -0.01 0.16 -0.03 0.07 0.55 -0.01 0.01 0.01 -0.06 0.06 0.03 -0.04 0.03 0.02 -0.00 -0.05 0.03 0.02 0.02 -0.04 0.08 -0.02 0.01 -0.02 0.11 -0.01 0.12 0.05 -0.03 0.23 -0.20 -0.08 0.33 -0.35 -0.03 0.02 0.04 -0.09 0.02 0.00 -0.06 0.18 -0.24 -0.18 0.03 0.08 -0.09 0.12 0.03 0.07 0.06 -0.01 0.12 -0.18 -0.06 0.03 -0.03 -0.02 -0.00 -0.26 -0.19 0.11 0.01 0.14 0.14 -0.02 0.10 0.13 0.00 0.15 0.18 -0.01 -0.00 -0.14 0.09 -0.04 -0.12 0.01 0.08 -0.25 -0.02 0.01 0.02 -0.12 0.12 -0.02 -0.10 -0.00 0.04 0.02 -0.09 0.08 -0.20 -0.11 -0.02 -0.17 -0.03 -0.01 -0.17 -0.00 -0.03 0.00 -0.07 -0.04 0.08 -0.14 -0.04 0.13 -0.25 0.00 -0.11 0.05 0.01 -0.25 -0.21 -0.00 0.06 -0.11 -0.11 -0.12 0.05 0.03 -0.02 -0.04 -0.10 0.00 0.01 -0.10 0.39 -0.04 -0.10 0.30 -0.04 -0.28 0.23 0.11 0.17 -0.04 0.01 0.12 -0.02 0.05 0.12 -0.01 -0.01 0.11 0.13 -0.03 -0.01 0.17 -0.03 -0.02 0.13 -0.00 -0.01 -0.05 0.06 0.05 -0.03 0.02 0.00 -0.09 0.09 0.05 -0.05 0.12 0.05 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.05 0.08 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 0.05 0.00 0.01 -0.06 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.01 -0.01 -0.03 -0.24 -0.01 -0.40 -0.48 0.24 0.69 -0.01 0.00 0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 0.01 0.02 -0.03 -0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.05 -0.01 -0.01 0.08 -0.02 -0.01 0.10 0.00 -0.08 0.06 -0.11 -0.10 -0.05 0.04 -0.29 0.26 -0.07 0.07 -0.00 0.02 0.01 -0.00 0.01 0.00 0.01 0.22 0.07 0.00 0.01 -0.09 0.08 -0.17 -0.02 0.08 -0.27 -0.10 -0.01 0.04 0.03 -0.01 0.22 0.10 -0.17 -0.28 -0.11 0.09 0.15 -0.02 0.14 0.29 -0.08 0.04 0.03 0.29 -0.09 0.02 0.19 -0.03 0.05 0.28 -0.21 -0.03 0.03 -0.03 -0.02 -0.01 0.03 -0.01 0.02 -0.04 -0.02 -0.00 -0.04 -0.04 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 0.06 -0.06 0.05 -0.26 0.71 -0.26 -0.01 0.01 0.01 -0.03 -0.03 0.01 0.20 -0.12 0.48 -0.01 0.00 0.02 0.02 -0.02 0.01 -0.03 -0.06 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 0.03 -0.01 -0.05 0.02 -0.03 -0.01 0.03 0.01 -0.02 0.02 -0.04 -0.06 -0.03 0.03 -0.01 0.01 0.01 0.09 -0.01 0.07 -0.15 -0.00 0.01 -0.01 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.03 0.31 0.01 0.00 0.28 -0.10 -0.03 0.25 -0.08 0.05 -0.10 0.17 0.09 -0.02 -0.18 -0.00 -0.11 -0.00 -0.07 -0.07 -0.04 -0.04 0.33 0.24 -0.01 0.01 -0.20 0.10 -0.04 -0.00 0.04 -0.04 0.14 0.07 -0.01 0.08 -0.01 0.07 0.03 -0.01 -0.04 0.03 -0.16 0.03 0.19 0.08 -0.02 0.11 -0.07 0.07 0.13 0.09 -0.03 0.09 -0.20 0.09 0.12 0.02 0.11 0.12 0.03 0.10 0.11 -0.13 -0.13 -0.03 0.00 0.02 -0.26 0.02 -0.13 0.02 0.04 -0.12 0.05 -0.03 -0.08 -0.01 0.01 -0.08 0.02 0.01 -0.06 0.01 -0.01 0.13 -0.14 0.10 -0.24 -0.21 0.00 -0.24 -0.38 0.09 0.04 0.01 0.02 -0.09 -0.08 0.01 -0.23 -0.16 -0.06 0.04 -0.00 0.01 0.06 -0.07 0.03 0.10 0.06 0.06 -0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.05 -0.06 -0.03 0.14 0.10 -0.01 0.15 -0.16 -0.14 0.07 0.33 -0.00 0.12 0.33 -0.02 0.08 0.34 -0.13 0.05 -0.00 -0.00 0.00 0.08 -0.01 0.04 -0.01 -0.01 0.03 -0.03 0.00 0.00 0.01 0.05 -0.01 0.04 0.04 0.02 -0.02 0.04 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.01 0.04 -0.00 0.00 -0.01 0.07 -0.04 0.33 0.02 -0.02 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 0.05 -0.18 -0.02 -0.53 0.36 0.58 -0.29 -0.02 0.03 -0.02 -0.01 0.04 -0.01 -0.01 0.02 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.02 -0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.00 0.00 0.31 -0.07 0.18 0.25 0.06 -0.18 0.28 0.07 -0.10 -0.06 0.01 -0.00 -0.00 0.04 -0.01 -0.01 -0.01 -0.00 0.08 0.00 0.02 0.21 -0.01 0.01 -0.04 -0.06 0.01 -0.19 0.13 -0.15 -0.09 0.10 -0.19 -0.09 0.02 0.04 -0.02 0.10 0.01 0.33 -0.20 -0.33 0.16 -0.13 0.17 -0.13 -0.08 0.20 -0.10 -0.07 0.11 -0.11 0.01 -0.01 -0.07 -0.00 -0.00 -0.03 0.01 -0.01 -0.10 -0.01 -0.00 -0.02 0.01 -0.03 -0.08 0.00 0.05 0.01 -0.02 -0.04 0.00 0.00 0.01 0.00 0.02 -0.01 0.02 -0.02 0.01 0.02 0.07 -0.11 0.20 0.00 -0.02 0.00 -0.13 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.00 0.12 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.20 0.13 -0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.20 -0.16 -0.21 -0.11 0.13 0.22 0.01 0.01 -0.08 0.02 0.01 -0.10 -0.07 0.07 0.78 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.02 -0.14 -0.01 -0.13 -0.14 0.07 0.09 -0.14 0.10 0.04 -0.11 0.03 -0.01 -0.02 -0.08 -0.18 0.09 -0.02 -0.00 0.40 0.01 0.02 0.06 0.09 0.12 -0.03 -0.10 -0.05 0.04 -0.02 0.12 0.04 -0.02 0.16 0.07 0.02 0.01 0.02 -0.02 -0.01 0.06 0.08 0.03 -0.07 0.04 -0.09 0.04 -0.02 -0.19 0.04 -0.12 0.03 -0.13 -0.01 -0.01 0.03 0.07 -0.04 -0.06 -0.02 0.09 0.20 -0.03 -0.00 0.01 -0.02 -0.04 -0.35 0.10 0.40 0.01 -0.12 -0.36 0.03 -0.10 0.37 -0.01 -0.08 0.43 0.02 -0.06 0.40 -0.06 0.04 -0.07 -0.11 0.03 0.01 -0.02 0.02 -0.16 0.07 0.11 0.05 -0.02 -0.03 0.08 -0.01 0.02 -0.04 -0.00 0.14 0.14 0.07 0.14 -0.16 -0.14 0.00 -0.19 0.01 -0.06 0.01 0.01 -0.08 0.01 -0.04 -0.04 0.05 0.01 0.11 -0.14 0.16 0.04 -0.16 0.05 0.03 -0.08 0.06 -0.03 0.01 0.01 0.04 -0.02 -0.02 -0.01 0.09 -0.11 0.01 -0.04 0.00 0.14 -0.20 -0.00 -0.16 0.05 0.10 -0.14 0.02 -0.09 0.01 0.05 -0.01 0.01 0.02 0.01 -0.01 0.06 0.01 0.06 -0.09 0.18 -0.01 -0.01 0.03 0.40 0.25 -0.21 -0.04 0.00 0.01 0.01 0.06 -0.00 -0.18 -0.22 -0.18 -0.05 -0.02 -0.00 0.01 -0.01 -0.02 0.15 0.12 -0.12 0.01 -0.00 -0.00 -0.03 -0.02 0.03 0.02 0.02 -0.01 0.01 -0.01 0.04 0.17 0.23 0.09 0.13 -0.16 -0.29 -0.00 0.01 -0.03 -0.29 0.13 0.13 -0.06 -0.34 0.19 -0.04 0.01 0.00 -0.02 -0.02 -0.00 0.02 0.00 -0.04 0.02 -0.01 0.04 -0.04 -0.15 -0.00 -0.02 -0.11 0.00 -0.02 -0.06 0.00 0.08 -0.09 0.12 0.03 0.02 -0.01 0.14 -0.08 0.01 0.14 0.02 0.00 -0.05 -0.20 0.01 -0.08 -0.28 0.06 0.16 0.07 0.04 -0.04 0.03 0.04 0.12 0.18 -0.08 -0.03 -0.00 0.00 0.03 0.02 -0.02 -0.05 -0.05 0.02 -0.03 0.03 -0.03 0.17 0.29 0.09 0.13 -0.15 -0.32 -0.01 0.00 -0.01 -0.32 0.13 -0.02 -0.07 -0.41 0.13 0.09 0.01 0.00 0.11 0.06 -0.01 -0.09 0.02 0.14 -0.09 -0.00 -0.14 -0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.03 -0.02 0.00 -0.10 0.15 -0.27 -0.04 -0.02 0.03 0.47 0.30 -0.26 0.03 0.01 0.01 -0.01 -0.03 -0.01 -0.19 -0.03 -0.36 0.03 0.02 0.02 -0.00 0.01 0.02 -0.16 -0.22 0.08 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.12 -0.11 -0.12 -0.05 0.07 0.20 0.02 -0.00 -0.03 0.15 -0.05 0.26 0.03 0.25 0.10 0.02 0.01 0.01 0.03 0.00 0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.04 0.07 -0.06 0.03 -0.11 -0.05 0.10 -0.16 0.42 0.00 -0.01 0.01 0.13 0.09 -0.07 -0.00 0.01 0.05 -0.01 0.02 -0.00 -0.05 -0.06 -0.06 -0.02 -0.02 -0.02 -0.00 0.00 -0.02 0.17 0.32 -0.03 0.00 -0.00 0.00 -0.05 -0.02 0.01 0.02 0.04 -0.00 -0.01 -0.01 -0.03 -0.13 -0.28 0.01 -0.11 0.15 0.47 0.00 0.01 0.02 -0.09 0.05 -0.04 0.04 -0.15 -0.42 0.01 0.01 -0.02 0.02 0.00 0.04 -0.06 0.02 -0.04 0.04 -0.03 -0.04 -0.01 -0.01 -0.00 0.00 0.09 -0.02 -0.03 -0.11 -0.02 0.02 -0.06 0.25 -0.01 0.00 0.01 0.12 0.10 -0.07 0.01 0.02 -0.11 0.00 -0.03 -0.08 -0.07 -0.07 -0.05 0.08 0.18 0.03 -0.00 0.01 -0.01 0.09 0.16 -0.03 -0.03 0.03 0.02 0.49 0.19 -0.34 -0.06 -0.19 -0.02 -0.02 -0.01 -0.02 -0.09 -0.15 -0.03 -0.01 0.04 0.40 0.01 0.01 0.01 -0.09 0.05 0.02 0.02 -0.13 -0.23 -0.00 -0.00 0.10 0.01 -0.03 -0.11 0.14 -0.03 0.06 -0.13 0.03 0.09 -0.02 -0.03 0.00 0.00 0.01 0.01 0.01 0.06 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.01 0.01 0.10 -0.03 0.05 0.03 -0.15 0.02 0.01 -0.01 0.03 0.17 0.21 0.19 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.04 0.03 0.03 0.65 0.26 -0.48 -0.07 -0.23 -0.01 -0.00 0.00 -0.00 0.03 0.05 0.01 -0.01 -0.01 -0.15 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.05 -0.01 -0.06 -0.03 -0.07 -0.06 0.05 -0.04 0.08 -0.08 0.08 0.04 0.00 -0.00 -0.01 -0.00 -0.05 -0.12 0.01 -0.04 -0.04 0.01 0.08 -0.01 -0.31 0.01 0.00 -0.01 -0.18 -0.05 0.07 -0.15 0.17 0.03 -0.09 0.16 0.03 0.05 -0.03 0.14 -0.13 0.15 0.14 -0.00 0.01 0.01 -0.05 -0.07 0.02 -0.02 0.04 0.02 0.52 0.22 -0.40 -0.06 -0.15 0.01 -0.00 0.01 0.00 0.05 0.10 0.01 0.09 -0.07 0.00 0.01 0.00 -0.00 -0.04 0.02 -0.06 -0.01 -0.07 0.11 0.02 0.14 -0.03 0.18 -0.01 0.03 -0.07 -0.12 -0.09 0.00 -0.14 0.04 -0.02 -0.04 0.00 -0.01 0.04 -0.02 0.02 0.03 -0.01 0.05 -0.11 0.43 -0.01 -0.01 0.01 0.00 0.10 -0.04 0.06 0.07 -0.01 -0.02 -0.10 0.01 0.05 0.27 -0.15 0.07 0.12 0.01 -0.00 0.02 -0.02 0.14 0.25 -0.04 -0.00 -0.01 -0.00 -0.12 -0.05 0.08 0.01 0.03 -0.01 0.00 0.02 0.01 0.07 0.14 0.03 0.03 -0.05 -0.34 -0.04 -0.05 -0.00 0.33 -0.20 0.07 0.02 0.47 -0.05 -0.03 0.01 0.01 0.03 -0.03 -0.00 -0.01 -0.02 -0.04 -0.03 -0.01 0.05 -0.03 -0.05 -0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.01 -0.07 0.11 -0.28 0.01 0.00 -0.01 -0.09 -0.06 0.05 0.14 0.12 -0.01 -0.03 -0.17 -0.01 0.00 -0.15 0.14 0.15 0.20 -0.05 -0.01 0.00 0.03 -0.13 -0.18 0.06 0.01 -0.03 -0.01 -0.42 -0.16 0.29 0.05 0.15 -0.02 -0.01 0.00 -0.03 -0.07 -0.08 -0.06 -0.03 0.05 0.20 0.03 0.04 0.00 -0.26 0.16 -0.09 -0.02 -0.38 0.04 -0.05 0.01 0.01 0.01 -0.08 -0.01 -0.01 0.01 -0.12 -0.03 0.02 0.12 0.01 0.01 -0.02 0.20 0.06 0.10 -0.27 -0.15 0.09 -0.23 0.18 0.21 0.01 -0.00 -0.00 -0.08 -0.03 0.03 0.01 -0.00 0.02 -0.00 0.04 -0.22 0.05 0.09 0.00 -0.01 -0.00 -0.07 0.02 0.01 -0.00 0.05 -0.18 -0.19 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.02 0.03 -0.01 -0.03 -0.01 -0.01 0.05 0.34 -0.20 0.40 -0.33 0.36 -0.01 -0.01 0.01 0.02 -0.02 0.03 -0.00 0.03 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.19 -0.00 -0.13 0.06 -0.24 -0.10 0.27 -0.20 -0.28 0.01 -0.03 0.01 -0.05 0.11 -0.04 0.02 0.01 -0.00 -0.02 0.09 0.03 0.12 0.41 -0.20 0.02 -0.00 -0.00 -0.02 -0.01 0.01 -0.07 0.20 0.22 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.19 0.10 0.29 0.23 -0.18 0.27 -0.01 0.00 -0.01 -0.02 0.00 -0.11 -0.03 -0.06 0.16 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.05 0.37 -0.19 0.16 -0.25 -0.16 -0.31 0.22 0.32 -0.00 0.01 -0.01 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.02 -0.06 -0.04 -0.05 -0.19 0.10 0.01 0.00 0.10 0.03 -0.00 -0.02 -0.26 -0.06 0.34 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.02 0.01 -0.00 0.01 -0.01 0.14 -0.06 0.35 0.02 -0.01 0.03 0.01 -0.00 -0.03 0.02 -0.00 -0.03 -0.02 0.05 0.22 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.05 0.03 0.03 -0.01 0.04 0.01 -0.04 0.03 0.02 0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.02 0.00 -0.02 0.03 -0.07 -0.00 0.05 0.16 -0.08 0.19 0.04 0.87 -0.00 -0.00 0.01 0.05 -0.06 -0.11 0.01 0.01 -0.04 -0.06 -0.04 0.22 -0.13 -0.15 0.11 -0.00 -0.00 -0.00 -0.03 -0.01 -0.06 -0.00 0.01 0.04 -0.00 0.01 0.01 -0.04 0.02 -0.02 -0.00 -0.08 -0.04 -0.01 -0.00 -0.04 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.10 0.09 0.04 0.04 0.10 0.00 -0.25 0.20 0.13 0.01 -0.04 0.02 -0.07 0.11 -0.04 -0.00 -0.03 0.00 0.03 -0.09 -0.02 0.16 0.58 -0.28 -0.05 -0.00 -0.20 0.02 -0.00 0.01 0.03 -0.21 -0.16 -0.01 -0.00 0.01 0.06 0.03 -0.08 0.03 0.02 -0.03 0.01 -0.00 -0.01 0.02 -0.14 0.16 -0.17 0.14 -0.15 -0.00 0.03 0.01 -0.14 0.08 -0.15 -0.03 -0.29 0.02 -0.01 -0.00 0.02 0.03 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.05 -0.06 -0.01 0.02 0.07 0.01 -0.02 -0.01 -0.01 -0.27 0.20 0.23 -0.00 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.37 0.02 -0.11 0.01 -0.04 0.02 0.12 -0.07 -0.09 0.44 -0.23 0.02 0.00 -0.00 -0.06 -0.15 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.04 0.06 0.06 -0.06 0.02 0.00 0.01 -0.06 -0.12 -0.01 -0.16 0.13 -0.16 0.01 0.01 0.00 -0.06 0.04 -0.02 -0.01 -0.11 0.00 -0.11 0.04 -0.07 -0.20 -0.19 0.02 0.16 -0.06 0.23 0.18 -0.06 -0.21 -0.02 0.01 -0.00 0.01 -0.05 0.06 0.04 -0.08 -0.07 0.02 0.02 -0.11 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 0.01 -0.00 -0.02 0.02 0.00 -0.04 -0.15 0.08 0.00 -0.01 0.01 -0.00 0.01 0.04 0.30 -0.21 -0.55 0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.01 0.01 0.00 0.00 -0.04 0.23 -0.17 0.59 -0.00 0.03 0.11 -0.02 -0.01 -0.01 0.10 -0.05 0.09 -0.00 0.16 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.47 0.24 -0.10 0.54 0.18 -0.09 0.04 0.19 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.22 -0.01 -0.02 0.01 0.00 0.00 0.04 0.02 0.00 -0.04 -0.16 0.08 0.26 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.05 0.13 -0.04 0.29 0.08 -0.05 0.20 -0.00 -0.00 -0.01 0.01 -0.01 -0.08 -0.01 0.02 0.09 0.01 -0.01 0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.00 -0.30 0.14 -0.28 0.46 0.12 -0.23 -0.04 0.05 -0.04 -0.00 0.00 0.00 -0.04 -0.00 0.02 -0.05 0.05 -0.04 -0.00 -0.17 0.43 0.02 0.05 -0.04 -0.03 0.04 0.04 0.01 0.00 0.03 0.10 -0.10 -0.18 0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.07 0.18 -0.26 0.10 -0.10 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.00 -0.02 -0.04 0.10 -0.07 0.29 -0.03 -0.01 -0.02 -0.03 0.01 -0.06 0.03 -0.01 -0.07 -0.00 -0.00 -0.01 -0.24 -0.06 -0.16 0.35 0.24 -0.13 -0.08 0.06 0.13 0.01 -0.00 -0.02 -0.09 -0.08 0.05 0.01 -0.01 0.00 0.05 -0.13 0.46 0.05 0.07 0.03 -0.02 0.00 -0.10 0.01 0.01 0.00 0.04 -0.09 -0.09 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.00 -0.02 0.10 -0.10 0.11 -0.09 0.22 -0.00 0.00 -0.02 -0.06 0.04 0.53 -0.00 -0.04 -0.01 -0.05 0.01 -0.14 0.02 0.01 0.01 0.01 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.23 -0.39 -0.03 -0.09 -0.31 -0.03 -0.13 0.10 0.18 0.00 -0.00 -0.01 -0.07 -0.04 0.03 0.05 0.00 -0.01 -0.22 0.54 0.05 0.05 0.11 -0.02 0.03 -0.29 0.12 0.02 0.01 -0.02 -0.03 -0.06 0.02 -0.00 0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.03 0.02 0.01 0.00 0.01 -0.03 -0.04 -0.03 -0.11 0.09 -0.12 0.00 0.01 -0.01 -0.06 0.04 0.31 -0.01 -0.07 0.00 0.07 0.05 0.03 -0.03 -0.03 -0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 0.01 0.21 0.19 0.09 -0.14 0.02 0.08 0.14 -0.12 -0.05 0.01 -0.00 -0.02 -0.15 -0.12 0.08 -0.03 0.01 0.00 0.05 -0.15 -0.26 0.09 0.13 0.01 -0.01 0.11 0.01 -0.02 -0.00 -0.01 -0.05 0.12 0.12 0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.04 -0.05 0.11 -0.09 0.08 -0.01 -0.00 0.00 -0.03 -0.09 0.06 0.77 -0.01 -0.07 0.02 0.02 -0.04 0.07 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.06 -0.02 -0.01 0.18 0.28 0.05 -0.01 0.22 0.05 -0.02 0.02 0.07 -0.01 -0.01 0.01 0.09 0.07 -0.06 -0.10 0.16 0.02 -0.16 -0.16 -0.05 0.04 0.14 -0.06 -0.21 -0.43 -0.06 -0.02 -0.01 0.01 -0.00 0.08 0.04 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 0.03 -0.01 -0.00 -0.01 0.01 0.06 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.14 -0.01 -0.04 0.00 0.51 -0.24 -0.26 -0.10 -0.05 0.02 -0.03 0.02 0.01 -0.09 0.04 0.11 -0.02 -0.03 -0.00 0.22 0.44 -0.03 0.11 0.37 0.05 0.07 -0.07 -0.07 0.00 -0.00 0.00 -0.04 0.01 0.00 0.04 -0.08 -0.01 0.26 -0.32 -0.03 0.00 0.02 -0.02 -0.03 -0.41 0.03 -0.01 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.03 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.04 -0.04 0.05 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 0.00 0.14 0.43 0.02 -0.09 -0.10 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 0.03 0.00 -0.09 -0.27 0.04 -0.01 -0.21 -0.05 -0.04 0.03 0.06 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.07 0.01 0.02 -0.11 0.00 0.01 0.02 -0.01 0.10 0.88 -0.07 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.06 -0.04 0.10 0.03 0.11 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.02 0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.12 0.06 -0.03 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.07 0.01 -0.08 0.38 -0.23 -0.02 0.45 0.16 0.01 -0.00 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.28 0.61 -0.08 -0.01 -0.01 0.00 0.07 0.30 0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.04 0.00 -0.01 -0.00 0.00 -0.01 0.05 0.01 0.06 0.01 -0.00 -0.01 -0.01 0.03 0.01 0.04 0.01 -0.01 0.06 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 -0.04 0.58 0.07 0.45 0.01 0.64 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.02 0.00 0.09 -0.09 0.06 -0.03 0.00 -0.01 0.30 -0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.14 0.09 0.28 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.07 -0.12 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.04 -0.05 -0.00 0.05 -0.04 -0.02 -0.03 0.05 -0.01 0.64 -0.25 0.05 -0.06 -0.52 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.03 0.03 -0.02 -0.05 -0.01 -0.02 0.51 -0.13 -0.07 0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.30 0.27 0.49 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.14 0.26 -0.01 -0.19 0.18 0.09 0.01 -0.02 0.00 -0.28 0.10 -0.04 0.03 0.22 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.03 0.00 -0.09 -0.03 0.03 -0.34 0.34 -0.27 -0.01 -0.00 -0.01 0.12 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.15 0.08 0.07 0.13 0.00 0.01 -0.00 0.01 -0.05 0.01 0.26 0.53 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.16 -0.34 0.02 0.23 -0.22 -0.12 -0.00 0.00 -0.00 0.02 -0.01 0.07 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.03 -0.01 0.03 -0.22 0.22 -0.17 0.01 0.01 0.01 -0.14 0.04 0.02 0.00 0.00 0.00 0.02 -0.04 -0.02 -0.10 -0.11 -0.14 -0.00 -0.01 0.00 0.01 -0.03 0.01 0.17 0.34 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.24 0.48 -0.02 -0.34 0.32 0.17 -0.02 0.01 -0.00 0.27 -0.11 0.01 -0.02 -0.16 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 0.28 0.27 0.06 -0.39 -0.24 0.11 0.09 -0.09 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.06 0.75 0.00 -0.00 -0.00 0.01 0.06 -0.01 -0.01 0.01 -0.00 -0.05 -0.07 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 0.06 0.02 -0.09 0.09 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.54 0.00 0.41 0.54 -0.07 -0.32 0.02 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.18 0.27 0.04 -0.00 -0.00 0.00 0.02 0.05 0.00 -0.01 -0.00 -0.01 -0.01 0.08 0.06 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.08 -0.06 0.00 -0.01 0.04 -0.00 0.00 -0.00 0.02 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.03 -0.00 0.07 -0.04 -0.10 0.05 -0.02 0.10 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 0.91 0.37 0.04 -0.00 0.01 0.01 0.04 0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.44 0.22 0.59 0.29 -0.13 0.53 0.02 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 -0.01 -0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.01 0.34 -0.17 -0.48 0.34 -0.16 0.66 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.18 -0.09 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 0.00 0.01 0.01 0.00 0.08 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.07 0.04 0.03 -0.01 -0.01 0.00 -0.02 -0.06 0.00 0.38 0.90 -0.02 -0.08 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.01 -0.03 -0.03 -0.00 0.03 -0.01 -0.01 0.95 -0.16 -0.22 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.02 0.10 0.01 0.04 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 -0.04 -0.03 0.02 -0.05 0.08 0.07 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.47 0.22 -0.33 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.02 0.64 -0.30 -0.31 -0.09 -0.07 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.03 -0.01 0.01 -0.02 -0.16 -0.16 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.03 0.03 -0.02 0.00 0.00 -0.03 0.03 -0.02 0.57 -0.27 0.40 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.49 -0.23 -0.24 -0.10 -0.09 0.02 -0.00 -0.01 -0.00 0.05 0.11 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.05 0.02 0.01 0.01 0.08 0.14 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.83 -0.37 -0.34 -0.04 0.01 0.01 0.00 0.00 -0.00 0.03 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.06 -0.02 -0.03 -0.08 -0.09 0.02 0.00 0.00 -0.00 -0.04 -0.08 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.62 0.71 0.14 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.05 -0.04 -0.02 0.16 -0.10 0.12 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.03 -0.01 -0.01 -0.11 -0.12 0.02 -0.00 -0.00 0.00 0.02 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.09 0.10 0.02 -0.01 0.00 0.00 0.01 0.02 0.03 -0.00 -0.00 0.00 0.01 0.01 0.00 0.09 -0.04 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.03 0.04 0.00 0.01 0.00 0.05 -0.21 -0.02 -0.06 0.02 -0.04 -0.05 -0.04 0.01 0.13 -0.09 -0.07 0.62 0.69 -0.11 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.05 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.11 0.01 0.02 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.05 -0.02 -0.22 0.87 0.10 0.27 -0.09 0.19 -0.01 -0.01 0.00 0.03 -0.02 -0.02 0.14 0.16 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.06 0.20 0.44 0.86 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.14 0.05 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.07 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 -0.00 0.98 -0.08 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.03 0.06 -0.33 -0.06 0.75 -0.18 0.53 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 1847.94137 3602.00043 4179.93226 0.99973 -0.02303 1.1E-4 0.02303 0.99973 -0.00363 -3.0E-5 0.00363 0.99999 asymmetric 1 0.04687 0.02405 0.02072 0.97662 0.50104 0.43176 499775.0 25.07 72.95 77.43 98.07 102.41 111.15 152.75 184.96 195.35 232.02 245.81 248.34 269.68 309.03 318.76 366.87 402.72 408.55 422.86 432.42 479.27 488.98 497.83 581.31 613.94 631.92 694.56 707.26 724.95 739.92 801.60 822.22 885.57 955.07 980.77 1001.73 1020.24 1077.41 1166.40 1232.45 1326.37 1347.53 1401.70 1406.48 1475.51 1545.42 1917.72 2183.47 2334.86 2365.91 2404.45 2440.92 2476.26 2560.76 2630.76 2994.27 4033.80 4292.24 4719.45 5109.75 5157.42 5206.29 5248.77 5335.91 5384.70 5393.01 5564.56 5574.62 5604.75 0.190354 0.210260 0.211204 0.142133 -859.838344 -859.818438 -859.817494 -859.886565 131.940 68.723 145.372 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.698 130.162 62.761 71.979 1 0.593 1.986 6.908 2 0.595 1.977 4.790 3 0.596 1.976 4.672 4 0.598 1.969 4.206 5 0.598 1.968 4.121 6 0.599 1.964 3.959 7 0.605 1.944 3.338 8 0.611 1.925 2.968 9 0.614 1.918 2.863 10 0.622 1.890 2.535 11 0.626 1.878 2.426 12 0.626 1.876 2.407 13 0.632 1.857 2.253 14 0.645 1.818 2.003 15 0.648 1.808 1.946 16 0.665 1.754 1.696 17 0.680 1.711 1.534 18 0.682 1.703 1.510 19 0.689 1.685 1.451 20 0.693 1.673 1.414 21 0.715 1.609 1.245 22 0.720 1.596 1.213 23 0.724 1.583 1.184 24 0.769 1.461 0.948 25 0.788 1.412 0.869 26 0.799 1.385 0.829 27 0.839 1.288 0.703 28 0.847 1.269 0.680 29 0.859 1.241 0.649 30 0.869 1.218 0.623 31 0.913 1.124 0.530 32 0.928 1.093 0.501 33 0.975 0.999 0.424 0.420264e-65 -65.376478 -150.534904 0.151470e+23 22.180327 51.072090 0.209438e-79 -79.678944 -183.467549 1 0.118872e+02 1.075079 2.475460 2 0.407700e+01 0.610341 1.405361 3 0.383953e+01 0.584278 1.345350 4 0.302646e+01 0.480934 1.107393 5 0.289710e+01 0.461963 1.063709 6 0.266695e+01 0.426016 0.980937 7 0.193064e+01 0.285702 0.657852 8 0.158637e+01 0.200405 0.461449 9 0.149924e+01 0.175871 0.404959 10 0.125314e+01 0.097999 0.225651 11 0.117924e+01 0.071601 0.164868 12 0.116657e+01 0.066911 0.154069 13 0.106878e+01 0.028888 0.066517 14 0.922915e+00 -0.034838 -0.080218 15 0.892241e+00 -0.049518 -0.114019 16 0.763599e+00 -0.117134 -0.269712 17 0.686916e+00 -0.163096 -0.375543 18 0.675668e+00 -0.170267 -0.392054 19 0.649277e+00 -0.187570 -0.431897 20 0.632577e+00 -0.198887 -0.457954 21 0.559841e+00 -0.251936 -0.580103 22 0.546410e+00 -0.262482 -0.604386 23 0.534591e+00 -0.271978 -0.626253 24 0.439841e+00 -0.356704 -0.821342 25 0.409379e+00 -0.387875 -0.893115 26 0.393848e+00 -0.404671 -0.931790 27 0.345635e+00 -0.461383 -1.062373 28 0.336835e+00 -0.472583 -1.088162 29 0.325065e+00 -0.488030 -1.123730 30 0.315516e+00 -0.500979 -1.153547 31 0.279740e+00 -0.553246 -1.273895 32 0.268924e+00 -0.570370 -1.313327 33 0.238724e+00 -0.622104 -1.432446 0.754850e+08 7.877861 18.139445 1 0.123977e+02 1.093341 2.517510 2 0.460754e+01 0.663469 1.527695 3 0.437195e+01 0.640675 1.475209 4 0.356748e+01 0.552362 1.271860 5 0.343993e+01 0.536549 1.235450 6 0.321342e+01 0.506967 1.167336 7 0.249434e+01 0.396955 0.914023 8 0.216330e+01 0.335117 0.771636 9 0.208042e+01 0.318151 0.732569 10 0.184921e+01 0.266985 0.614756 11 0.178086e+01 0.250630 0.577096 12 0.176921e+01 0.247779 0.570532 13 0.167995e+01 0.225297 0.518766 14 0.154965e+01 0.190235 0.438031 15 0.152279e+01 0.182639 0.420543 16 0.141273e+01 0.150061 0.345527 17 0.134962e+01 0.130211 0.299823 18 0.134055e+01 0.127284 0.293081 19 0.131949e+01 0.120405 0.277244 20 0.130632e+01 0.116050 0.267215 21 0.125061e+01 0.097123 0.223635 22 0.124065e+01 0.093650 0.215636 23 0.123198e+01 0.090602 0.208619 24 0.116593e+01 0.066672 0.153517 25 0.114621e+01 0.059265 0.136463 26 0.113649e+01 0.055565 0.127942 27 0.110783e+01 0.044475 0.102408 28 0.110287e+01 0.042526 0.097920 29 0.109638e+01 0.039960 0.092012 30 0.109123e+01 0.037915 0.087303 31 0.107293e+01 0.030573 0.070398 32 0.106773e+01 0.028462 0.065537 33 0.105407e+01 0.022868 0.052655 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.188819e+07 6.276046 14.451130 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3685 0.2909 1.0161 1.7291 -43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666 20.1494 -8.3605 -11.7889 -5.1303 3.8377 1.8666 14.5000 17.9332 0.7359 2.7103 1.9675 21.4832 6.2508 13.7308 11.5137 -12.1326 -1066.1384 -816.9287 -477.9800 -32.3854 147.9392 -3.4881 37.1452 6.6782 -2.2426 -455.1578 -432.1079 -221.3845 -4.7794 -23.5281 -23.6168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0286979 1.823E-9 1.025E-5 0.1903543 0.2102595 -859.8184384 -859.8174942 -859.8865651 3.8239612,-3.9135638,0.0896026,5.090623,-11.8446773,-3.6563536 C01 [X(B1F3H14O7)] 0.6607859 -0.1269701 -0.1002411 -1.0885106 -0.1307045 0.0226137 -0.1430066 -0.9746588 0.1026685 0.0228546 0.0978663 -0.8267385 0.8844745 -0.3577233 -0.1340604 -0.3948901 0.5090064 0.137266 -0.1215415 0.1248771 0.347572 0.2569972 -0.0443801 0.0811208 -0.019821 0.4368666 -0.2536612 0.0371005 -0.2639349 1.0391504 0.4881732 0.0775795 0.0463453 0.094188 0.3741243 -0.0102879 0.0445635 -0.0269308 0.2712165 -0.7233591 -0.0901753 0.0133575 -0.0852851 -0.6557787 -0.217301 0.0218292 -0.2059679 -0.6730603 0.2896519 -0.0396896 0.0012546 -0.008282 0.2478471 0.0661364 -0.0238347 0.0943503 0.3294593 -1.1129338 -0.3046115 0.1855893 -0.3048311 -1.0681704 -0.2039954 0.2085622 -0.2137805 -1.0014762 0.8897415 0.670756 0.0180651 0.7062215 0.9820871 0.0373175 0.0418142 0.0657831 0.2887057 0.478148 -0.0530208 -0.1792727 -0.0885907 0.2648655 0.1156369 -0.1388255 0.0797657 0.475308 0.7820945 0.1663028 -0.2024675 0.1448138 0.3206844 -0.0785565 -0.2095341 -0.091432 0.3636924 -0.9048505 0.1189921 0.0872382 0.1526813 -0.699793 0.0511654 0.1232205 0.020017 -0.6753968 0.335801 0.0153455 -0.0457924 0.0240509 0.3005117 -0.1560745 -0.0403633 -0.1140514 0.5933766 -0.9426815 -0.0664228 0.1018108 -0.0451979 -0.4423152 -0.0399289 0.0905515 -0.0187522 -0.5902743 0.491407 0.0128128 -0.0840598 -0.0186801 0.2223129 0.0125868 -0.0970615 0.0060539 0.3714931 0.3423153 -0.0203008 0.0179306 -0.0476056 0.2272803 0.0726974 0.0038122 0.0270022 0.2865169 -0.7054943 0.0454938 0.0316987 0.0289646 -0.6267365 0.1295258 0.0322235 0.1857829 -0.9124914 0.5631637 -0.1315437 -0.1410241 -0.1051039 0.3544258 0.0085993 -0.1095073 0.0115211 0.3216926 0.3439201 0.0616636 0.0174746 0.0398476 0.4404036 -0.0706548 0.0067332 -0.0657432 0.290626 -0.7787413 -0.0704726 -0.0524799 -0.0986192 -0.8680353 -0.0253361 -0.0875259 -0.0647442 -0.6819426 0.464261 0.3029796 0.1348062 0.2987153 0.7190307 0.1689502 0.1186184 0.1621212 0.3082047 0.2920019 -0.008557 0.0244572 0.0171636 0.3080938 -0.038375 0.0655812 0.0021083 0.2291729 1.9070115 0.0881 -0.1750992 0.1481867 1.7448628 -0.0406268 -0.2087282 0.0471817 1.8932989 -0.8812137 -0.3353764 0.085039 -0.3771448 -0.8030866 -0.0162529 0.0367021 -0.0781936 -0.5137574 -0.5899009 -0.0116677 0.1289832 -0.0631415 -0.7359996 0.2423165 0.1881754 0.2405087 -1.0212766 -1.0814765 0.1046204 0.016471 0.1453664 -0.577829 0.0061846 -0.0054204 -0.0214089 -0.5130719 79.4714546|5.4313541|72.1585301|-6.75878|-0.3437877|72.7294931 0.000008230 -0.000009361 -0.000014027 -0.000012974 0.000003912 -0.000000318 0.000004468 -0.000000358 0.000009603 0.000005414 0.000004576 0.000001199 0.000006150 0.000008643 0.000009775 -0.000000718 -0.000001584 -0.000001108 -0.000003403 -0.000021442 -0.000005617 0.000001960 0.000002730 0.000001338 -0.000008413 -0.000005507 -0.000006095 -0.000001558 0.000011023 0.000003269 0.000001306 -0.000002603 0.000003436 -0.000005775 -0.000002784 -0.000005600 -0.000002027 0.000003219 0.000000809 0.000003887 0.000000633 -0.000001048 -0.000001733 0.000000205 0.000000036 -0.000000400 -0.000003135 -0.000000977 -0.000000834 -0.000003583 -0.000006469 0.000001002 0.000004191 -0.000000809 0.000008011 0.000003333 0.000003808 -0.000005963 -0.000003541 -0.000000906 -0.000000783 -0.000001731 0.000000463 -0.000057557 0.000023648 0.000003851 0.000014337 0.000009359 0.000002036 0.000011666 -0.000006871 0.000002851 0.000035708 -0.000012974 0.000000499 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-BF3/ CONF63 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.8986795342 25 25 25 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) -0.0271877387 0.000000 1.018843 0.000000 1.016488 1.597494 0.000000 2.871995 2.024685 3.213420 0.000000 5.078342 4.683767 4.656568 3.596392 0.000000 5.422968 4.923617 5.163947 3.477819 0.963171 0.000000 2.452373 2.799577 2.811466 3.167197 4.696104 4.833912 0.000000 1.068861 1.639978 1.637600 2.843158 4.886501 5.151985 1.396549 0.000000 4.553899 4.314613 4.138873 3.445961 0.974695 1.530652 3.892908 4.220892 0.000000 3.162439 3.652185 3.534893 4.096500 5.482890 5.605869 0.977464 2.108099 4.619344 0.000000 2.580483 1.586920 2.897466 0.972378 4.039927 4.071650 3.625524 2.914753 3.962336 4.565539 0.000000 2.972552 2.091498 2.957666 1.542537 3.486075 3.648409 4.102198 3.393393 3.563190 5.074929 0.976426 0.000000 4.931742 5.460666 5.241260 5.745933 6.683484 6.745301 2.735108 3.898890 5.762663 1.809956 6.312453 6.813736 0.000000 5.175952 5.578606 5.418832 5.546606 6.127394 6.121639 2.783091 4.114558 5.219851 2.064968 6.221475 6.662512 0.968861 0.000000 5.555426 6.045615 5.981563 6.279995 7.464110 7.444366 3.416639 4.535105 6.570944 2.493211 6.864046 7.451722 0.961839 1.546074 0.000000 2.585617 2.901247 1.595370 3.906437 3.954499 4.696103 3.648228 2.916715 3.492568 4.350382 3.677355 3.316444 5.870679 5.887238 6.736189 0.000000 2.970695 2.953131 2.093503 3.603421 3.415853 4.170945 4.115762 3.391232 3.180891 4.931638 3.311019 2.726667 6.513983 6.433823 7.364315 0.976950 0.000000 2.874476 3.210134 2.031334 3.882810 3.484237 4.219375 3.193701 2.843781 2.848956 3.842122 3.896714 3.596418 5.230127 5.148065 6.134713 0.970680 1.537956 0.000000 3.947621 3.415454 3.419491 3.108428 2.670424 3.230632 4.937975 4.348453 2.975224 5.877554 2.824273 1.888817 7.502529 7.259826 8.284661 2.826261 1.889751 3.098972 0.000000 4.341969 3.837619 3.839519 3.129894 1.696023 2.295580 4.821720 4.514141 2.144076 5.734597 3.152269 2.321894 7.236594 6.875564 8.027435 3.146143 2.316959 3.111577 0.992513 0.000000 4.773652 4.224275 4.214546 3.919005 3.207318 3.755251 5.897029 5.260168 3.691155 6.834889 3.549729 2.575087 8.456531 8.205736 9.244931 3.514082 2.537691 3.874284 0.962296 1.574000 0.000000 3.332312 3.378211 3.423835 2.953133 3.529846 3.578556 1.449786 2.465166 2.699397 2.045161 3.653722 3.920650 3.274658 2.865398 4.004789 3.746595 3.985631 3.069917 4.460952 4.069656 5.405935 0.000000 4.626023 4.726944 4.741860 4.139365 4.224716 4.124080 2.358199 3.659921 3.385556 2.404977 4.940161 5.228060 2.780415 2.026157 3.417861 4.968920 5.249641 4.173542 5.685270 5.151540 6.599425 1.397130 0.000000 3.512072 3.639707 3.167495 3.441617 2.763482 3.176172 2.378580 2.915016 1.818393 2.973710 3.943652 3.864121 4.124208 3.732557 4.997103 2.847889 3.069246 1.987877 3.763602 3.309332 4.651586 1.454742 2.315210 0.000000 3.534326 3.155362 3.747307 1.910743 3.084674 2.852246 2.351816 2.922251 2.579946 3.121755 2.808663 3.114411 4.440108 4.003830 5.016593 4.153963 4.080534 3.675322 3.947322 3.529512 4.846471 1.421744 2.319856 2.290987 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3195,-2.4312,.1199;-.8978,-2.0509,.8675;-.7917,-2.1205,-.7249;-1.0834,-.34,1.9341;-1.8903,2.382,-.2736;-1.6677,2.8027,.5638;1.5206,-.8118,.1942;.5599,-1.8244,.151;-1.0467,2.0082,-.5877;2.4652,-.9391,-.0229;-1.7123,-1.0719,1.8144;-2.4341,-.6922,1.2776;4.1643,-.4454,-.4038;3.9369,.4874,-.2742;4.9315,-.6175,.1503;-1.472,-1.2195,-1.8521;-2.2564,-.8072,-1.4409;-.8356,-.4916,-1.9378;-3.3133,.1242,-.1813;-2.9165,1.0338,-.1987;-4.2647,.2259,-.2836;1.1096,.5785,.1825;2.2058,1.4445,.1646;.2911,.8443,-.9904;.2733,.8469,1.3005; 0.9766225 0.5010386 0.4317633 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028697907812 -860.028697908 1 8.574049491657e+02 -3.683877933449e+03 1.144572794580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT57.800S Tue Apr 25 02:43:49 2023 -24.65342 -24.64801 -24.64494 -19.18885 -19.16245 -19.15128 -19.14987 -19.14967 -19.14805 -19.13134 -6.86372 -1.20363 -1.16122 -1.15903 -1.09819 -1.05587 -1.04130 -1.04029 -1.03865 -1.03209 -1.01592 -0.59219 -0.58897 -0.58530 -0.57945 -0.56171 -0.56019 -0.55769 -0.55560 -0.53348 -0.50627 -0.50244 -0.46577 -0.45867 -0.43745 -0.42986 -0.42887 -0.42128 -0.41728 -0.41580 -0.39816 -0.39496 -0.39129 -0.37533 -0.36679 -0.35954 -0.34690 -0.34518 -0.34386 -0.34221 -0.33263 -0.01906 -0.00344 0.02024 0.03295 0.03381 0.06523 0.07669 0.08098 0.09124 0.10569 0.11025 0.12221 0.12740 0.13098 0.13435 0.14820 0.15331 0.15734 0.15947 0.16474 0.16686 0.17304 0.17939 0.19168 0.19542 0.20553 0.20630 0.21596 0.21690 0.22457 0.22618 0.23392 0.23880 0.24324 0.24695 0.25243 0.26061 0.26297 0.26430 0.28379 0.29052 0.29614 0.30479 0.31022 0.31715 0.32821 0.34365 0.34505 0.35195 0.36754 0.37792 0.38636 0.38979 0.42045 0.42976 0.43467 0.44560 0.46291 0.48056 0.48227 0.49239 0.49785 0.50503 0.51120 0.52209 0.52347 0.52935 0.53991 0.55473 0.57431 0.58575 0.59015 0.60538 0.61996 0.62320 0.63421 0.65856 0.67210 0.69605 0.77642 0.91958 0.92371 0.92974 0.93795 0.94906 0.95509 0.95857 0.96877 0.97529 0.98252 0.99132 1.00004 1.01690 1.03574 1.04000 1.04313 1.05756 1.05913 1.07554 1.08865 1.09426 1.14583 1.18176 1.21192 1.22421 1.23791 1.26076 1.26862 1.27712 1.29011 1.30110 1.31304 1.31931 1.33044 1.35120 1.36886 1.38178 1.38657 1.39117 1.40482 1.40874 1.43348 1.43829 1.44931 1.46187 1.47382 1.48083 1.49134 1.49608 1.50718 1.52124 1.53064 1.55401 1.57048 1.58715 1.59440 1.60527 1.63334 1.65760 1.66757 1.67464 1.70405 1.72731 1.75045 1.75548 1.79449 1.80054 1.81144 1.89212 1.97465 1.99661 2.01577 2.03517 2.04847 2.06471 2.11284 2.12478 2.15502 2.17216 2.19861 2.22398 2.23685 2.26129 2.27940 2.30680 2.32756 2.36350 2.39153 2.39892 2.45475 2.47178 2.50268 2.53769 2.61318 2.62695 2.66222 2.67975 2.69003 2.71956 2.76301 2.80687 2.82371 2.85402 2.90964 3.03364 3.05479 3.08071 3.08657 3.10218 3.11262 3.11679 3.11983 3.13330 3.13634 3.15525 3.16965 3.22835 3.26942 3.29442 3.30358 3.30596 3.31050 3.32028 3.34154 3.49734 3.53728 3.64554 3.65013 3.67560 3.69354 3.72242 3.77928 3.80442 3.81032 3.82220 3.84046 3.85423 3.85679 3.86560 3.87216 3.87888 3.88130 3.88865 3.89334 3.91083 3.93742 3.94278 3.98299 4.09500 4.21554 4.22839 4.36130 4.63473 4.67256 4.96003 4.96140 4.97881 4.98944 5.00531 5.02093 5.15371 5.30017 5.35274 5.37047 5.38012 5.40447 5.44784 5.56226 5.59359 5.60289 5.61056 5.62065 5.63693 5.66849 5.80515 6.31511 6.34354 6.42416 6.43221 6.43691 6.45823 6.54978 6.59873 6.66546 14.54634 49.85234 49.86646 49.87449 49.89946 49.91359 49.93425 49.96026 66.83650 66.84539 66.85508 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.661153 0.424493 0.425533 0.281150 -0.568049 0.269351 -0.978794 0.549457 0.292150 0.473128 -0.573012 0.351293 -0.554135 0.279983 0.272917 -0.552340 0.340494 0.280750 -0.773756 0.416885 0.323228 1.003602 -0.398107 -0.473416 -0.451651 -0.00000 -1.3685 0.2909 1.0161 1.7291 -43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666 20.1494 -8.3605 -11.7889 -5.1303 3.8377 1.8666 14.5000 17.9332 0.7359 2.7103 1.9675 21.4832 6.2508 13.7308 11.5137 -12.1326 -1066.1385 -816.9288 -477.9800 -32.3853 147.9392 -3.4880 37.1452 6.6782 -2.2426 -455.1578 -432.1079 -221.3844 -4.7794 -23.5281 -23.6168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0286979 RMSD=2.415e-09 Dipole=0.6607856,-0.1269698,-0.1002417 Quadrupole=3.8239618,-3.9135639,0.0896021,5.0906228,-11.8446778,-3.6563566 PG=C01 [X(B1F3H14O7)] 0 0.5037254501 1.8284242579 1.5978263586 0 1.3783481709 1.3174440555 1.4883933601 0 0.3818633894 2.2831450778 0.6969230885 0 2.0231997761 -0.4772349063 0.808213095 0 1.2233312096 -0.8080203741 -2.6824635967 0 1.49358364 -1.6907281532 -2.4077110441 0 -1.0672129847 -0.037562596 1.344097354 0 -0.2378719842 1.0587206425 1.590481502 0 0.3809493123 -0.6572156758 -2.2159014033 0 -1.9533696003 -0.1574847031 1.7387871895 0 2.5183027672 0.3445347906 0.9666017429 0 2.7721792787 0.6554878703 0.0765099641 0 -3.5923651367 -0.8954121397 1.9511509271 0 -3.397450702 -1.5575209394 1.2712160901 0 -3.887781939 -1.3813592591 2.7268558363 0 0.2264278005 2.5604175401 -0.8664596503 0 1.0736868225 2.3025400816 -1.2788704764 0 -0.3925632353 1.8618813835 -1.1331365405 0 2.5942808342 1.263691744 -1.7028358279 0 2.1973161132 0.4809472845 -2.1663135917 0 3.3043780876 1.5958184067 -2.2609284091 0 -0.8355764505 -0.8755432464 0.183919706 0 -1.8002319031 -1.8793836752 0.0668037714 0 -0.8603482758 -0.0671595599 -1.0252851903 0 0.4699786289 -1.4354335939 0.2422634549 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-BF3/ CONF63 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.8986795342 25 25 25 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) -0.0271877387 0.000000 1.018843 0.000000 1.016488 1.597494 0.000000 2.871995 2.024685 3.213420 0.000000 5.078342 4.683767 4.656568 3.596392 0.000000 5.422968 4.923617 5.163947 3.477819 0.963171 0.000000 2.452373 2.799577 2.811466 3.167197 4.696104 4.833912 0.000000 1.068861 1.639978 1.637600 2.843158 4.886501 5.151985 1.396549 0.000000 4.553899 4.314613 4.138873 3.445961 0.974695 1.530652 3.892908 4.220892 0.000000 3.162439 3.652185 3.534893 4.096500 5.482890 5.605869 0.977464 2.108099 4.619344 0.000000 2.580483 1.586920 2.897466 0.972378 4.039927 4.071650 3.625524 2.914753 3.962336 4.565539 0.000000 2.972552 2.091498 2.957666 1.542537 3.486075 3.648409 4.102198 3.393393 3.563190 5.074929 0.976426 0.000000 4.931742 5.460666 5.241260 5.745933 6.683484 6.745301 2.735108 3.898890 5.762663 1.809956 6.312453 6.813736 0.000000 5.175952 5.578606 5.418832 5.546606 6.127394 6.121639 2.783091 4.114558 5.219851 2.064968 6.221475 6.662512 0.968861 0.000000 5.555426 6.045615 5.981563 6.279995 7.464110 7.444366 3.416639 4.535105 6.570944 2.493211 6.864046 7.451722 0.961839 1.546074 0.000000 2.585617 2.901247 1.595370 3.906437 3.954499 4.696103 3.648228 2.916715 3.492568 4.350382 3.677355 3.316444 5.870679 5.887238 6.736189 0.000000 2.970695 2.953131 2.093503 3.603421 3.415853 4.170945 4.115762 3.391232 3.180891 4.931638 3.311019 2.726667 6.513983 6.433823 7.364315 0.976950 0.000000 2.874476 3.210134 2.031334 3.882810 3.484237 4.219375 3.193701 2.843781 2.848956 3.842122 3.896714 3.596418 5.230127 5.148065 6.134713 0.970680 1.537956 0.000000 3.947621 3.415454 3.419491 3.108428 2.670424 3.230632 4.937975 4.348453 2.975224 5.877554 2.824273 1.888817 7.502529 7.259826 8.284661 2.826261 1.889751 3.098972 0.000000 4.341969 3.837619 3.839519 3.129894 1.696023 2.295580 4.821720 4.514141 2.144076 5.734597 3.152269 2.321894 7.236594 6.875564 8.027435 3.146143 2.316959 3.111577 0.992513 0.000000 4.773652 4.224275 4.214546 3.919005 3.207318 3.755251 5.897029 5.260168 3.691155 6.834889 3.549729 2.575087 8.456531 8.205736 9.244931 3.514082 2.537691 3.874284 0.962296 1.574000 0.000000 3.332312 3.378211 3.423835 2.953133 3.529846 3.578556 1.449786 2.465166 2.699397 2.045161 3.653722 3.920650 3.274658 2.865398 4.004789 3.746595 3.985631 3.069917 4.460952 4.069656 5.405935 0.000000 4.626023 4.726944 4.741860 4.139365 4.224716 4.124080 2.358199 3.659921 3.385556 2.404977 4.940161 5.228060 2.780415 2.026157 3.417861 4.968920 5.249641 4.173542 5.685270 5.151540 6.599425 1.397130 0.000000 3.512072 3.639707 3.167495 3.441617 2.763482 3.176172 2.378580 2.915016 1.818393 2.973710 3.943652 3.864121 4.124208 3.732557 4.997103 2.847889 3.069246 1.987877 3.763602 3.309332 4.651586 1.454742 2.315210 0.000000 3.534326 3.155362 3.747307 1.910743 3.084674 2.852246 2.351816 2.922251 2.579946 3.121755 2.808663 3.114411 4.440108 4.003830 5.016593 4.153963 4.080534 3.675322 3.947322 3.529512 4.846471 1.421744 2.319856 2.290987 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3195,-2.4312,.1199;-.8978,-2.0509,.8675;-.7917,-2.1205,-.7249;-1.0834,-.34,1.9341;-1.8903,2.382,-.2736;-1.6677,2.8027,.5638;1.5206,-.8118,.1942;.5599,-1.8244,.151;-1.0467,2.0082,-.5877;2.4652,-.9391,-.0229;-1.7123,-1.0719,1.8144;-2.4341,-.6922,1.2776;4.1643,-.4454,-.4038;3.9369,.4874,-.2742;4.9315,-.6175,.1503;-1.472,-1.2195,-1.8521;-2.2564,-.8072,-1.4409;-.8356,-.4916,-1.9378;-3.3133,.1242,-.1813;-2.9165,1.0338,-.1987;-4.2647,.2259,-.2836;1.1096,.5785,.1825;2.2058,1.4445,.1646;.2911,.8443,-.9904;.2733,.8469,1.3005; 0.9766225 0.5010386 0.4317633 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= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028697907812 -860.028697908 1 8.574049491657e+02 -3.683877933449e+03 1.144572794580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7765 159.43 0.0171 0.000 50 53 -0.14326 51 52 0.62962 51 53 0.25468 -859.742916787 2 Singlet-A 7.8852 157.24 0.0348 0.000 47 52 0.42588 47 54 -0.10394 48 52 0.25501 49 52 -0.32680 49 53 0.10138 50 52 0.21990 50 53 0.17407 51 53 -0.15114 3 Singlet-A 7.9286 156.38 0.0556 0.000 47 52 -0.14020 48 52 -0.18260 49 52 0.21097 49 53 0.10218 50 52 0.25025 50 53 0.46241 51 52 0.21400 51 53 -0.20781 4 Singlet-A 8.0013 154.95 0.0385 0.000 47 52 0.12938 48 52 0.45691 49 52 0.46507 50 52 -0.16798 5 Singlet-A 8.0474 154.07 0.0334 0.000 47 52 0.47717 48 52 -0.38628 49 52 0.28105 50 53 -0.11465 6 Singlet-A 8.1935 151.32 0.0030 0.000 50 52 0.19478 50 53 0.21306 51 52 -0.20534 51 53 0.59032 7 Singlet-A 8.2007 151.19 0.0777 0.000 46 52 0.65527 46 53 -0.13641 46 54 0.10627 46 55 -0.10361 8 Singlet-A 8.3729 148.08 0.0013 0.000 48 52 0.12209 49 52 0.17187 50 52 0.55918 50 53 -0.31097 9 Singlet-A 8.7433 141.81 0.0073 0.000 45 52 0.22637 49 53 0.61730 50 53 -0.18362 10 Singlet-A 8.7465 141.75 0.0100 0.000 45 52 0.61367 45 53 0.18583 49 53 -0.25381 11 Singlet-A 8.7788 141.23 0.0032 0.000 47 53 -0.18335 48 53 0.64949 50 53 -0.10738 12 Singlet-A 8.8439 140.19 0.0031 0.000 47 52 0.11910 47 53 0.64147 48 53 0.17154 13 Singlet-A 8.8884 139.49 0.0035 0.000 44 52 0.65248 51 54 0.19693 14 Singlet-A 8.9223 138.96 0.0068 0.000 44 52 -0.19615 47 54 0.20952 48 54 0.13917 49 54 -0.11342 50 54 0.10697 51 54 0.56890 51 55 0.13576 15 Singlet-A 8.9645 138.31 0.0008 0.000 47 53 -0.10115 47 54 0.44319 48 54 0.23677 49 54 -0.28222 51 54 -0.28759 51 55 -0.13031 16 Singlet-A 9.0971 136.29 0.0120 0.000 45 52 -0.19624 45 53 0.65198 17 Singlet-A 9.1832 135.01 0.0004 0.000 46 52 0.19606 46 53 0.60090 46 54 -0.16878 46 55 0.21313 18 Singlet-A 9.2008 134.75 0.0109 0.000 43 52 0.14664 48 54 0.20153 49 54 0.10040 50 54 -0.12932 51 55 0.45989 51 56 0.39384 19 Singlet-A 9.2186 134.49 0.0027 0.000 47 54 0.19549 48 54 0.26451 49 54 0.50450 50 54 -0.22225 51 55 -0.11739 51 56 -0.22328 20 Singlet-A 9.2582 133.92 0.0185 0.000 47 54 -0.35546 48 54 0.45776 48 56 -0.10550 49 54 -0.21665 50 54 -0.18914 PT3525S Tue Apr 25 02:51:14 2023 -24.65342 -24.64801 -24.64494 -19.18885 -19.16245 -19.15128 -19.14987 -19.14967 -19.14805 -19.13134 -6.86372 -1.20363 -1.16122 -1.15903 -1.09819 -1.05587 -1.04130 -1.04029 -1.03865 -1.03209 -1.01592 -0.59219 -0.58897 -0.58530 -0.57945 -0.56171 -0.56019 -0.55769 -0.55560 -0.53348 -0.50627 -0.50244 -0.46577 -0.45867 -0.43745 -0.42986 -0.42887 -0.42128 -0.41728 -0.41580 -0.39816 -0.39496 -0.39129 -0.37533 -0.36679 -0.35954 -0.34690 -0.34518 -0.34386 -0.34221 -0.33263 -0.01906 -0.00344 0.02024 0.03295 0.03381 0.06523 0.07669 0.08098 0.09124 0.10569 0.11025 0.12221 0.12740 0.13098 0.13435 0.14820 0.15331 0.15734 0.15947 0.16474 0.16686 0.17304 0.17939 0.19168 0.19542 0.20553 0.20630 0.21596 0.21690 0.22457 0.22618 0.23392 0.23880 0.24324 0.24695 0.25243 0.26061 0.26297 0.26430 0.28379 0.29052 0.29614 0.30479 0.31022 0.31715 0.32821 0.34365 0.34505 0.35195 0.36754 0.37792 0.38636 0.38979 0.42045 0.42976 0.43467 0.44560 0.46291 0.48056 0.48227 0.49239 0.49785 0.50503 0.51120 0.52209 0.52347 0.52935 0.53991 0.55473 0.57431 0.58575 0.59015 0.60538 0.61996 0.62320 0.63421 0.65856 0.67210 0.69605 0.77642 0.91958 0.92371 0.92974 0.93795 0.94906 0.95509 0.95857 0.96877 0.97529 0.98252 0.99132 1.00004 1.01690 1.03574 1.04000 1.04313 1.05756 1.05913 1.07554 1.08865 1.09426 1.14583 1.18176 1.21192 1.22421 1.23791 1.26076 1.26862 1.27712 1.29011 1.30110 1.31304 1.31931 1.33044 1.35120 1.36886 1.38178 1.38657 1.39117 1.40482 1.40874 1.43348 1.43829 1.44931 1.46187 1.47382 1.48083 1.49134 1.49608 1.50718 1.52124 1.53064 1.55401 1.57048 1.58715 1.59440 1.60527 1.63334 1.65760 1.66757 1.67464 1.70405 1.72731 1.75045 1.75548 1.79449 1.80054 1.81144 1.89212 1.97465 1.99661 2.01577 2.03517 2.04847 2.06471 2.11284 2.12478 2.15502 2.17216 2.19861 2.22398 2.23685 2.26129 2.27940 2.30680 2.32756 2.36350 2.39153 2.39892 2.45475 2.47178 2.50268 2.53769 2.61318 2.62695 2.66222 2.67975 2.69003 2.71956 2.76301 2.80687 2.82371 2.85402 2.90964 3.03364 3.05479 3.08071 3.08657 3.10218 3.11262 3.11679 3.11983 3.13330 3.13634 3.15525 3.16965 3.22835 3.26942 3.29442 3.30358 3.30596 3.31050 3.32028 3.34154 3.49734 3.53728 3.64554 3.65013 3.67560 3.69354 3.72242 3.77928 3.80442 3.81032 3.82220 3.84046 3.85423 3.85679 3.86560 3.87216 3.87888 3.88130 3.88865 3.89334 3.91083 3.93742 3.94278 3.98299 4.09500 4.21554 4.22839 4.36130 4.63473 4.67256 4.96003 4.96140 4.97881 4.98944 5.00531 5.02093 5.15371 5.30017 5.35274 5.37047 5.38012 5.40447 5.44784 5.56226 5.59359 5.60289 5.61056 5.62065 5.63693 5.66849 5.80515 6.31511 6.34354 6.42416 6.43221 6.43691 6.45823 6.54978 6.59873 6.66546 14.54634 49.85234 49.86646 49.87449 49.89946 49.91359 49.93425 49.96026 66.83650 66.84539 66.85508 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.661153 0.424493 0.425533 0.281150 -0.568049 0.269351 -0.978794 0.549457 0.292150 0.473128 -0.573012 0.351293 -0.554135 0.279983 0.272917 -0.552340 0.340494 0.280750 -0.773756 0.416885 0.323228 1.003602 -0.398107 -0.473416 -0.451651 -0.00000 -1.3685 0.2909 1.0161 1.7291 -43.8312 -72.3411 -75.7695 -5.1303 3.8377 1.8666 20.1494 -8.3605 -11.7889 -5.1303 3.8377 1.8666 14.5000 17.9332 0.7359 2.7103 1.9675 21.4832 6.2508 13.7308 11.5137 -12.1326 -1066.1385 -816.9288 -477.9800 -32.3853 147.9392 -3.4880 37.1452 6.6782 -2.2426 -455.1578 -432.1079 -221.3844 -4.7794 -23.5281 -23.6168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0286979 RMSD=2.415e-09 PG=C01 [X(B1F3H14O7)] 0 0.5037254501 1.8284242579 1.5978263586 0 1.3783481709 1.3174440555 1.4883933601 0 0.3818633894 2.2831450778 0.6969230885 0 2.0231997761 -0.4772349063 0.808213095 0 1.2233312096 -0.8080203741 -2.6824635967 0 1.49358364 -1.6907281532 -2.4077110441 0 -1.0672129847 -0.037562596 1.344097354 0 -0.2378719842 1.0587206425 1.590481502 0 0.3809493123 -0.6572156758 -2.2159014033 0 -1.9533696003 -0.1574847031 1.7387871895 0 2.5183027672 0.3445347906 0.9666017429 0 2.7721792787 0.6554878703 0.0765099641 0 -3.5923651367 -0.8954121397 1.9511509271 0 -3.397450702 -1.5575209394 1.2712160901 0 -3.887781939 -1.3813592591 2.7268558363 0 0.2264278005 2.5604175401 -0.8664596503 0 1.0736868225 2.3025400816 -1.2788704764 0 -0.3925632353 1.8618813835 -1.1331365405 0 2.5942808342 1.263691744 -1.7028358279 0 2.1973161132 0.4809472845 -2.1663135917 0 3.3043780876 1.5958184067 -2.2609284091 0 -0.8355764505 -0.8755432464 0.183919706 0 -1.8002319031 -1.8793836752 0.0668037714 0 -0.8603482758 -0.0671595599 -1.0252851903 0 0.4699786289 -1.4354335939 0.2422634549 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5037,1.8284,1.5978;1.3783,1.3174,1.4884;.3819,2.2831,.6969;2.0232,-.4772,.8082;1.2233,-.808,-2.6825;1.4936,-1.6907,-2.4077;-1.0672,-.0376,1.3441;-.2379,1.0587,1.5905;.3809,-.6572,-2.2159;-1.9534,-.1575,1.7388;2.5183,.3445,.9666;2.7722,.6555,.0765;-3.5924,-.8954,1.9512;-3.3975,-1.5575,1.2712;-3.8878,-1.3814,2.7269;.2264,2.5604,-.8665;1.0737,2.3025,-1.2789;-.3926,1.8619,-1.1331;2.5943,1.2637,-1.7028;2.1973,.4809,-2.1663;3.3044,1.5958,-2.2609;-.8356,-.8755,.1839;-1.8002,-1.8794,.0668;-.8603,-.0672,-1.0253;.47,-1.4354,.2423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #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 7H2O-BF3/ CONF63 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 821.8986795342 25 25 25 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) -0.0271877387 0.000000 1.018843 0.000000 1.016488 1.597494 0.000000 2.871995 2.024685 3.213420 0.000000 5.078342 4.683767 4.656568 3.596392 0.000000 5.422968 4.923617 5.163947 3.477819 0.963171 0.000000 2.452373 2.799577 2.811466 3.167197 4.696104 4.833912 0.000000 1.068861 1.639978 1.637600 2.843158 4.886501 5.151985 1.396549 0.000000 4.553899 4.314613 4.138873 3.445961 0.974695 1.530652 3.892908 4.220892 0.000000 3.162439 3.652185 3.534893 4.096500 5.482890 5.605869 0.977464 2.108099 4.619344 0.000000 2.580483 1.586920 2.897466 0.972378 4.039927 4.071650 3.625524 2.914753 3.962336 4.565539 0.000000 2.972552 2.091498 2.957666 1.542537 3.486075 3.648409 4.102198 3.393393 3.563190 5.074929 0.976426 0.000000 4.931742 5.460666 5.241260 5.745933 6.683484 6.745301 2.735108 3.898890 5.762663 1.809956 6.312453 6.813736 0.000000 5.175952 5.578606 5.418832 5.546606 6.127394 6.121639 2.783091 4.114558 5.219851 2.064968 6.221475 6.662512 0.968861 0.000000 5.555426 6.045615 5.981563 6.279995 7.464110 7.444366 3.416639 4.535105 6.570944 2.493211 6.864046 7.451722 0.961839 1.546074 0.000000 2.585617 2.901247 1.595370 3.906437 3.954499 4.696103 3.648228 2.916715 3.492568 4.350382 3.677355 3.316444 5.870679 5.887238 6.736189 0.000000 2.970695 2.953131 2.093503 3.603421 3.415853 4.170945 4.115762 3.391232 3.180891 4.931638 3.311019 2.726667 6.513983 6.433823 7.364315 0.976950 0.000000 2.874476 3.210134 2.031334 3.882810 3.484237 4.219375 3.193701 2.843781 2.848956 3.842122 3.896714 3.596418 5.230127 5.148065 6.134713 0.970680 1.537956 0.000000 3.947621 3.415454 3.419491 3.108428 2.670424 3.230632 4.937975 4.348453 2.975224 5.877554 2.824273 1.888817 7.502529 7.259826 8.284661 2.826261 1.889751 3.098972 0.000000 4.341969 3.837619 3.839519 3.129894 1.696023 2.295580 4.821720 4.514141 2.144076 5.734597 3.152269 2.321894 7.236594 6.875564 8.027435 3.146143 2.316959 3.111577 0.992513 0.000000 4.773652 4.224275 4.214546 3.919005 3.207318 3.755251 5.897029 5.260168 3.691155 6.834889 3.549729 2.575087 8.456531 8.205736 9.244931 3.514082 2.537691 3.874284 0.962296 1.574000 0.000000 3.332312 3.378211 3.423835 2.953133 3.529846 3.578556 1.449786 2.465166 2.699397 2.045161 3.653722 3.920650 3.274658 2.865398 4.004789 3.746595 3.985631 3.069917 4.460952 4.069656 5.405935 0.000000 4.626023 4.726944 4.741860 4.139365 4.224716 4.124080 2.358199 3.659921 3.385556 2.404977 4.940161 5.228060 2.780415 2.026157 3.417861 4.968920 5.249641 4.173542 5.685270 5.151540 6.599425 1.397130 0.000000 3.512072 3.639707 3.167495 3.441617 2.763482 3.176172 2.378580 2.915016 1.818393 2.973710 3.943652 3.864121 4.124208 3.732557 4.997103 2.847889 3.069246 1.987877 3.763602 3.309332 4.651586 1.454742 2.315210 0.000000 3.534326 3.155362 3.747307 1.910743 3.084674 2.852246 2.351816 2.922251 2.579946 3.121755 2.808663 3.114411 4.440108 4.003830 5.016593 4.153963 4.080534 3.675322 3.947322 3.529512 4.846471 1.421744 2.319856 2.290987 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3195,-2.4312,.1199;-.8978,-2.0509,.8675;-.7917,-2.1205,-.7249;-1.0834,-.34,1.9341;-1.8903,2.382,-.2736;-1.6677,2.8027,.5638;1.5206,-.8118,.1942;.5599,-1.8244,.151;-1.0467,2.0082,-.5877;2.4652,-.9391,-.0229;-1.7123,-1.0719,1.8144;-2.4341,-.6922,1.2776;4.1643,-.4454,-.4038;3.9369,.4874,-.2742;4.9315,-.6175,.1503;-1.472,-1.2195,-1.8521;-2.2564,-.8072,-1.4409;-.8356,-.4916,-1.9378;-3.3133,.1242,-.1813;-2.9165,1.0338,-.1987;-4.2647,.2259,-.2836;1.1096,.5785,.1825;2.2058,1.4445,.1646;.2911,.8443,-.9904;.2733,.8469,1.3005; 0.9766225 0.5010386 0.4317633 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= 555 RedAO= T EigKep= 3.96D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 614 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034084112615 -860.072973635444 -0.038889522828 -860.073181284795 -0.000207649352 -860.073501381712 -0.000320096917 -860.073520188724 -0.000018807012 -860.073521594597 -0.000001405873 -860.073521702149 -0.000000107553 -860.073521715914 -0.000000013765 -860.073521715963 -0.000000000049 -860.073521716038 -0.000000000075 -860.073521716 10 8.572689695177e+02 -3.684132582708e+03 1.144918599678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1470.300S Tue Apr 25 02:54:19 2023 -24.64968 -24.64413 -24.64174 -19.18706 -19.15990 -19.14917 -19.14873 -19.14806 -19.14651 -19.12774 -6.85185 -1.19815 -1.15647 -1.15429 -1.09507 -1.05254 -1.03799 -1.03743 -1.03538 -1.02891 -1.01152 -0.58881 -0.58406 -0.58247 -0.57589 -0.55830 -0.55718 -0.55424 -0.55265 -0.52893 -0.50172 -0.49792 -0.46367 -0.45664 -0.43587 -0.42804 -0.42676 -0.41961 -0.41601 -0.41355 -0.39653 -0.39262 -0.38867 -0.37293 -0.36418 -0.35761 -0.34576 -0.34426 -0.34295 -0.34099 -0.33051 -0.01847 -0.00285 0.02031 0.03252 0.03350 0.06378 0.07597 0.08036 0.09001 0.10390 0.10889 0.12117 0.12698 0.13051 0.13332 0.14611 0.15133 0.15524 0.15787 0.15980 0.16443 0.17088 0.17850 0.18881 0.19048 0.20090 0.20229 0.21081 0.21552 0.21659 0.22166 0.23120 0.23500 0.23732 0.24258 0.24789 0.25486 0.25881 0.26174 0.27252 0.27892 0.28661 0.29427 0.29998 0.30363 0.31632 0.32795 0.33718 0.34449 0.35112 0.36462 0.37084 0.37664 0.39625 0.40596 0.41826 0.41934 0.42806 0.43548 0.44059 0.46101 0.46783 0.46879 0.48125 0.48370 0.49244 0.49511 0.50317 0.50824 0.52483 0.52803 0.54186 0.55336 0.56136 0.56563 0.57006 0.57917 0.59947 0.60314 0.61531 0.62274 0.63448 0.64185 0.64665 0.65622 0.67173 0.68554 0.70308 0.70647 0.70956 0.71910 0.72718 0.75723 0.78217 0.79066 0.79498 0.81446 0.81824 0.83106 0.83159 0.84113 0.85977 0.86597 0.87511 0.88848 0.90390 0.90853 0.91574 0.92714 0.93192 0.93626 0.94192 0.94770 0.95815 0.95937 0.98035 0.98616 0.99664 1.00220 1.01329 1.02074 1.02418 1.02636 1.03963 1.05650 1.05966 1.07105 1.07942 1.08248 1.08776 1.10315 1.11177 1.11665 1.12483 1.13710 1.13932 1.15169 1.15846 1.17112 1.18538 1.19059 1.20045 1.21611 1.23111 1.23978 1.24743 1.26227 1.26877 1.27858 1.28362 1.30100 1.30563 1.30679 1.32899 1.33623 1.33875 1.34879 1.35170 1.36445 1.36819 1.37876 1.39367 1.39601 1.40501 1.42551 1.43126 1.43771 1.45539 1.46687 1.48517 1.49153 1.49657 1.50739 1.51716 1.52706 1.53819 1.55180 1.55455 1.56809 1.57898 1.58985 1.59996 1.61384 1.62207 1.63294 1.63946 1.65744 1.66345 1.66848 1.69267 1.70800 1.74825 1.76339 1.79076 1.81125 1.82645 1.84784 1.85399 1.85498 1.87105 1.89309 1.92081 1.92919 1.96663 1.97093 1.99807 2.03055 2.06063 2.08653 2.10440 2.14125 2.14888 2.16869 2.20808 2.21934 2.22465 2.25407 2.27037 2.29998 2.33001 2.37251 2.41991 2.51768 2.56410 2.59513 2.64848 2.67703 2.69072 2.70274 2.71933 2.72646 2.73358 2.76431 2.77491 2.78145 2.80176 2.84920 2.86232 2.89518 2.97205 3.01658 3.03681 3.05638 3.09034 3.11094 3.13253 3.14208 3.17112 3.20781 3.22375 3.23757 3.25572 3.28224 3.29570 3.29851 3.31435 3.34416 3.35756 3.36645 3.37318 3.38380 3.40399 3.41356 3.41679 3.42495 3.43759 3.44181 3.45379 3.47322 3.48017 3.50027 3.50966 3.52016 3.52903 3.54811 3.55236 3.55985 3.64230 3.66622 3.70365 3.75860 3.77536 3.80823 3.84194 3.87931 3.89171 3.92938 3.99575 4.01164 4.03528 4.04586 4.07616 4.09532 4.12327 4.12456 4.14810 4.16630 4.17924 4.20008 4.23516 4.25675 4.26693 4.27968 4.30081 4.31394 4.32514 4.33405 4.36977 4.40813 4.57245 4.60478 4.60948 4.62592 4.65085 4.68170 4.69226 4.69471 4.69983 4.71548 4.72300 4.74524 4.75430 4.76473 4.78476 4.82033 4.82664 4.83102 4.83954 4.85051 4.87225 4.89420 4.90315 4.92475 4.93736 4.95212 4.96841 4.99260 5.01959 5.02672 5.03564 5.04059 5.06913 5.07683 5.10087 5.11857 5.12726 5.13391 5.15909 5.16245 5.17876 5.19003 5.20774 5.22707 5.23627 5.24153 5.25817 5.28985 5.29545 5.29778 5.30851 5.33403 5.33506 5.34073 5.34842 5.37479 5.38982 5.40167 5.40677 5.41833 5.42328 5.43899 5.44639 5.46697 5.49352 5.50835 5.51632 5.53419 5.53789 5.56116 5.57302 5.57588 5.58334 5.58545 5.60291 5.62441 5.67641 5.70070 5.71449 5.72916 5.74364 5.75488 5.76521 5.78362 5.80264 5.86731 5.88207 5.89945 5.96018 6.10604 6.42969 6.48703 6.54282 6.56538 6.57437 6.63908 6.65031 6.65506 6.67665 6.68111 6.69457 6.70706 6.72318 6.73044 6.74462 6.77028 6.79939 6.85991 6.87367 6.91922 6.92994 6.93518 6.96147 6.97358 6.99292 7.01061 7.01219 7.01914 7.04178 7.05895 7.06872 7.09743 7.12303 7.14258 7.18236 7.22136 7.32053 7.36586 7.41264 7.45807 7.46339 7.68458 8.02573 8.07493 14.33495 14.33703 14.36441 14.36723 14.36965 14.37833 14.38051 14.38850 14.39057 14.39938 14.40694 14.42846 14.43241 14.43575 14.43654 14.44789 14.45311 14.46391 14.47970 14.49113 14.58088 14.64043 14.65710 14.65951 14.66306 14.68189 14.72100 14.82643 14.90016 14.96196 15.02083 15.05619 15.06324 15.06351 15.06923 16.02638 19.35308 19.36402 19.37806 19.39515 19.39606 19.40251 19.40799 19.45724 19.47361 19.48573 19.53260 19.56744 19.57944 19.64438 19.65050 49.98015 50.00107 50.00879 50.02157 50.03240 50.06327 50.19829 66.97897 67.06996 67.09287 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.769768 0.464389 0.456688 0.291941 -0.588646 0.242882 -1.009353 0.688928 0.308257 0.420147 -0.614946 0.336642 -0.555290 0.313503 0.226880 -0.587245 0.331548 0.278196 -0.723993 0.461373 0.275321 1.237565 -0.529284 -0.509481 -0.446252 -0.00000 -1.4412 0.0661 0.8977 1.6992 -44.2002 -71.1286 -74.7323 -5.0686 3.5341 1.8167 19.1535 -7.7749 -11.3786 -5.0686 3.5341 1.8167 12.2406 16.3365 0.6495 1.8916 0.3421 19.7685 5.9088 12.4926 11.0039 -11.2629 -1085.0399 -806.4600 -471.9155 -37.0891 140.9360 -4.0478 35.8587 5.6854 -1.7887 -450.0931 -427.8264 -217.5560 -4.2943 -22.4773 -21.5469 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0735217 RMSD=3.173e-09 Dipole=0.6635225,-0.0255271,-0.0775811 Quadrupole=3.6538688,-3.7839723,0.1301034,4.7673155,-11.3679063,-3.31824 PG=C01 [X(B1F3H14O7)] 0 0.5037254501 1.8284242579 1.5978263586 0 1.3783481709 1.3174440555 1.4883933601 0 0.3818633894 2.2831450778 0.6969230885 0 2.0231997761 -0.4772349063 0.808213095 0 1.2233312096 -0.8080203741 -2.6824635967 0 1.49358364 -1.6907281532 -2.4077110441 0 -1.0672129847 -0.037562596 1.344097354 0 -0.2378719842 1.0587206425 1.590481502 0 0.3809493123 -0.6572156758 -2.2159014033 0 -1.9533696003 -0.1574847031 1.7387871895 0 2.5183027672 0.3445347906 0.9666017429 0 2.7721792787 0.6554878703 0.0765099641 0 -3.5923651367 -0.8954121397 1.9511509271 0 -3.397450702 -1.5575209394 1.2712160901 0 -3.887781939 -1.3813592591 2.7268558363 0 0.2264278005 2.5604175401 -0.8664596503 0 1.0736868225 2.3025400816 -1.2788704764 0 -0.3925632353 1.8618813835 -1.1331365405 0 2.5942808342 1.263691744 -1.7028358279 0 2.1973161132 0.4809472845 -2.1663135917 0 3.3043780876 1.5958184067 -2.2609284091 0 -0.8355764505 -0.8755432464 0.183919706 0 -1.8002319031 -1.8793836752 0.0668037714 0 -0.8603482758 -0.0671595599 -1.0252851903 0 0.4699786289 -1.4354335939 0.2422634549