Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF39 gas EM64L-G16RevC.01 24-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:.3434,2.1866,1.1286;.9379,1.3918,1.3772;.4529,2.3533,.1049;1.9631,-.3944,.9067;2.5442,.9415,-2.1713;2.5236,.0921,-1.6899;-1.8855,1.0595,1.1847;-.6195,1.8255,1.2414;2.6294,.7319,-3.1024;-2.5425,1.112,1.8811;1.5678,.0194,1.6969;.78,-.5146,1.8706;.1487,-2.7974,-.8284;-.4283,-2.4214,-1.5003;-.3007,-2.5692,-.0032;.4771,2.4036,-1.361;1.2692,1.9241,-1.71;-.2804,1.8642,-1.6142;2.342,-1.33,-.6503;3.0862,-1.9296,-.5625;1.5342,-1.8969,-.7727;-1.8312,-.2527,.5415;-1.0168,-1.1506,1.3209;-3.0749,-.8149,.3923;-1.1866,-.0812,-.694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071811/Gau-24594.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071811/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF39/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/ CONF39 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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0233 1.043 1.0346 1.5435 1.467 0.9757 1.8556 0.9766 0.9582 1.6746 1.7708 1.4807 0.9589 1.4624 0.9675 0.9622 0.9669 1.6534 0.9895 0.9637 0.9598 0.9944 1.4412 1.373 1.4041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 107.5543 104.07 105.1001 106.9029 111.0078 117.6279 121.9866 116.6977 113.2008 112.0041 101.2836 103.9594 103.0001 108.2521 103.4282 110.428 103.3177 105.3827 96.2382 113.363 102.9955 118.4188 117.963 106.5524 110.0097 112.431 107.1226 108.397 107.0084 111.7341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 13 1 1 11 5 1 5 13 2 3 4 6 8 17 21 2 3 4 6 8 17 21 11 16 19 19 7 16 19 11 16 19 19 7 16 19 5 4 3 1 12 2 1 5 4 3 1 12 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.4706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3411 177.9923 171.9188 171.6384 174.1698 176.0574 191.9801 171.5302 193.1172 179.5322 190.7095 185.2425 175.9199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 20 102.1926 -43.2014 -147.7664 66.8397 -1.3407 -109.3913 107.0821 -0.9685 -18.3379 92.3143 -126.5914 -15.9391 47.2241 -61.3927 169.3811 60.7643 -172.2629 67.7481 -65.5612 -43.1191 -163.1081 63.5826 24.0772 150.8439 -95.8794 128.8252 -104.4081 8.8686 66.4551 -172.6347 -49.5168 -82.9351 37.9751 161.093 103.1436 0.3209 -138.4522 -5.066 -107.8887 113.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 817.6644609079 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= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00216 0.00229 0.00294 0.00363 0.00533 0.00624 0.00970 0.01071 0.01094 0.01633 0.01686 0.02090 0.02359 0.02829 0.02927 0.03308 0.03859 0.03888 0.04223 0.04603 0.05008 0.05266 0.05651 0.05984 0.06448 0.06775 0.06890 0.07064 0.07865 0.08193 0.08900 0.09563 0.09957 0.10218 0.10916 0.11142 0.11529 0.11900 0.12758 0.13388 0.14413 0.15849 0.16539 0.18018 0.24374 0.25495 0.27778 0.33490 0.36300 0.39091 0.39949 0.43665 0.43967 0.47696 0.48464 0.50340 0.51197 0.51955 0.53879 0.54116 0.54893 0.55057 0.55507 0.55822 0.55863 0.64130 0.93429 2.09135 -1.06612812e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.92862 1.97824 1.93746 2.96297 2.78139 1.84570 3.55330 1.84938 1.81547 3.27654 3.39901 2.87777 1.81446 2.75368 1.83846 1.82335 1.84047 3.15265 1.85913 1.83652 1.81904 1.88348 2.75939 2.60021 2.70444 1.85281 1.80319 1.80581 1.87998 2.01215 2.23133 2.20670 2.09231 1.96135 2.02024 1.78469 1.82715 1.79175 1.97490 1.84812 1.93905 1.79065 1.85799 1.70706 2.06184 1.74914 2.14186 1.89390 1.86786 1.90870 1.96174 1.89731 1.90755 1.83444 1.94953 3.16937 3.06317 3.03360 2.90256 2.95103 2.94484 2.97579 3.39550 2.94667 3.42586 3.04391 3.35954 3.18867 3.10672 2.00277 -0.88034 -2.40367 0.99641 0.25682 -1.66511 2.09784 0.17591 -0.52410 1.42020 -2.37293 -0.42863 0.98198 -0.89897 -2.80672 1.59551 2.88981 0.61132 -1.61678 -0.80153 -3.08002 0.97507 0.27746 2.66846 -1.63403 2.12550 -1.76668 0.21401 1.11356 -3.04772 -0.88036 -1.81446 0.30744 2.47479 1.74814 0.00874 -2.39133 -0.16670 -1.90609 1.97702 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00006 0.00006 -0.00010 0.00012 -0.00001 -0.00014 -0.00003 -0.00002 0.00027 0.00005 -0.00043 0.00003 -0.00015 -0.00003 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00002 -0.00023 -0.00015 0.00004 -0.00016 0.00011 0.00002 0.00016 -0.00021 -0.00042 0.00002 -0.00001 0.00005 -0.00024 -0.00005 -0.00005 0.00008 0.00002 -0.00005 -0.00021 -0.00010 -0.00004 0.00038 0.00004 0.00010 -0.00004 -0.00002 0.00000 0.00000 -0.00004 0.00025 0.00003 0.00026 0.00024 0.00005 -0.00038 0.00024 -0.00019 -0.00010 -0.00040 -0.00011 -0.00005 -0.00014 0.00001 -0.00023 0.00003 -0.00026 -0.00001 -0.00018 -0.00009 -0.00038 -0.00028 -0.00034 -0.00029 -0.00004 0.00001 0.00016 0.00014 0.00023 0.00022 -0.00024 0.00010 -0.00028 -0.00025 0.00009 -0.00029 0.00014 -0.00020 -0.00025 0.00019 -0.00016 -0.00020 0.00026 0.00031 0.00022 0.00042 0.00046 0.00037 0.00060 0.00058 0.00034 0.00061 0.00059 0.00035 0.00004 -0.00004 0.00003 -0.00008 0.00008 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00008 -0.00000 0.00011 0.00001 0.00001 0.00001 -0.00020 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00006 -0.00003 0.00009 0.00008 -0.00006 -0.00016 0.00018 -0.00005 -0.00000 0.00003 -0.00001 0.00012 0.00002 0.00003 -0.00001 0.00026 0.00011 0.00006 0.00009 -0.00013 0.00004 -0.00008 0.00012 0.00008 -0.00006 -0.00008 0.00000 -0.00000 0.00000 0.00002 0.00005 -0.00005 -0.00004 0.00012 0.00015 0.00002 -0.00005 -0.00018 0.00005 -0.00004 0.00013 0.00003 0.00003 -0.00019 0.00013 -0.00004 0.00005 -0.00004 0.00006 0.00007 -0.00001 0.00017 0.00009 0.00009 0.00025 -0.00001 0.00014 0.00005 -0.00012 -0.00000 -0.00017 -0.00010 -0.00012 -0.00020 -0.00009 -0.00011 -0.00019 -0.00004 0.00007 -0.00009 0.00009 0.00019 0.00004 -0.00014 -0.00019 -0.00012 -0.00002 -0.00007 -0.00000 0.00005 0.00023 0.00004 -0.00009 0.00010 -0.00009 0.00007 -0.00009 0.00009 -0.00018 0.00020 0.00002 -0.00015 -0.00001 -0.00001 0.00028 -0.00003 -0.00050 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00026 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00014 -0.00007 -0.00002 -0.00033 0.00029 -0.00003 0.00015 -0.00018 -0.00044 0.00014 0.00001 0.00008 -0.00025 0.00021 0.00006 0.00014 0.00011 -0.00018 -0.00017 -0.00018 0.00009 0.00046 -0.00003 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00020 -0.00001 0.00039 0.00040 0.00007 -0.00043 0.00006 -0.00015 -0.00014 -0.00027 -0.00008 -0.00002 -0.00033 0.00015 -0.00027 0.00008 -0.00030 0.00005 -0.00011 -0.00010 -0.00021 -0.00019 -0.00025 -0.00005 -0.00005 0.00015 0.00021 0.00002 0.00024 0.00005 -0.00034 -0.00002 -0.00048 -0.00034 -0.00003 -0.00048 0.00010 -0.00014 -0.00034 0.00028 0.00004 -0.00017 0.00013 0.00012 0.00010 0.00039 0.00039 0.00037 0.00064 0.00081 0.00038 0.00052 0.00068 0.00026 1.92869 1.97815 1.93754 2.96279 2.78159 1.84571 3.55315 1.84936 1.81546 3.27682 3.39898 2.87727 1.81449 2.75365 1.83844 1.82334 1.84046 3.15239 1.85910 1.83650 1.81903 1.88349 2.75936 2.60023 2.70443 1.85280 1.80305 1.80574 1.87996 2.01182 2.23162 2.20667 2.09246 1.96116 2.01981 1.78482 1.82716 1.79183 1.97465 1.84834 1.93911 1.79079 1.85810 1.70688 2.06167 1.74896 2.14195 1.89436 1.86783 1.90872 1.96170 1.89729 1.90755 1.83447 1.94955 3.16956 3.06317 3.03399 2.90296 2.95110 2.94441 2.97586 3.39536 2.94653 3.42558 3.04384 3.35952 3.18834 3.10687 2.00250 -0.88026 -2.40397 0.99646 0.25670 -1.66521 2.09763 0.17572 -0.52434 1.42016 -2.37298 -0.42848 0.98219 -0.89895 -2.80648 1.59556 2.88947 0.61130 -1.61726 -0.80187 -3.08004 0.97459 0.27756 2.66833 -1.63437 2.12578 -1.76664 0.21385 1.11369 -3.04760 -0.88026 -1.81407 0.30783 2.47516 1.74878 0.00955 -2.39095 -0.16618 -1.90541 1.97728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000011 0.001170 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.078829e-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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0206 1.0468 1.0253 1.5679 1.4719 0.9767 1.8803 0.9786 0.9607 1.7339 1.7987 1.5228 0.9602 1.4572 0.9729 0.9649 0.9739 1.6683 0.9838 0.9718 0.9626 0.9967 1.4602 1.376 1.4311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 106.158 103.3154 103.4651 107.7149 115.2876 127.8457 126.4343 119.8804 112.3769 115.7515 102.2551 104.6878 102.6597 113.1535 105.8896 111.0996 102.5967 106.4551 97.8074 118.1349 100.2184 122.7196 108.5126 107.0203 109.3602 112.3994 108.7077 109.2943 105.1059 111.7001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 13 1 1 11 5 1 5 2 3 4 6 8 17 21 2 3 4 6 8 17 11 16 19 19 7 16 19 11 16 19 19 7 16 5 4 3 1 12 2 1 5 4 3 1 12 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5069 173.8127 166.3046 169.0817 168.7269 170.5005 194.5481 168.8316 196.2871 174.4035 192.4877 182.6973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 114.7502 -50.4398 -137.7201 57.0899 14.7147 -95.4038 120.1974 10.0789 -30.0284 81.3717 -135.9591 -24.559 56.2636 -51.5074 -160.813 91.416 165.5737 35.026 -92.6345 -45.9243 -176.4719 55.8675 15.8971 152.8917 -93.6231 121.7822 -101.2232 12.262 63.8025 -174.6216 -50.4412 -103.9611 17.6148 141.7952 100.1608 0.5008 -137.0133 -9.551 -109.211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263226015 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:.3434,2.1866,1.1286;.9379,1.3918,1.3772;.4529,2.3533,.1049;1.9631,-.3944,.9067;2.5442,.9415,-2.1713;2.5236,.0921,-1.6899;-1.8855,1.0595,1.1847;-.6195,1.8255,1.2414;2.6294,.7319,-3.1024;-2.5425,1.112,1.8811;1.5678,.0194,1.6969;.78,-.5146,1.8707;.1487,-2.7974,-.8284;-.4283,-2.4214,-1.5003;-.3007,-2.5692,-.0032;.4771,2.4036,-1.361;1.2692,1.9241,-1.71;-.2804,1.8642,-1.6142;2.342,-1.33,-.6503;3.0862,-1.9296,-.5625;1.5343,-1.8969,-.7727;-1.8312,-.2527,.5415;-1.0168,-1.1506,1.3209;-3.0749,-.8149,.3923;-1.1866,-.0812,-.694; 0.000000 1.023296 0.000000 1.042957 1.666938 0.000000 3.055282 2.112552 3.236355 0.000000 4.157388 3.921106 3.398301 3.405378 0.000000 4.133344 3.689250 3.552824 2.700565 0.976570 0.000000 2.498269 2.849416 2.882328 4.123450 5.558695 5.351551 0.000000 1.034564 1.622404 1.649320 3.421963 4.736802 4.634230 1.480726 0.000000 5.024323 4.833585 4.201579 4.217310 0.958169 1.554316 6.234648 5.533526 0.000000 3.170113 3.527882 3.697075 4.849706 6.505890 6.281566 0.958903 2.148561 7.192298 0.000000 2.553283 1.543505 3.037273 0.975687 4.094760 3.519840 3.642727 2.872942 4.966737 4.257076 0.000000 2.835165 1.975560 3.383812 1.530831 4.644394 4.010694 3.170666 2.798314 5.450297 3.699342 0.967493 0.000000 5.358062 4.799688 5.243486 3.475183 4.639103 3.838160 4.802768 5.123015 4.876621 5.465165 4.040479 3.590879 0.000000 5.361059 4.968612 5.113865 3.952346 4.538191 3.881664 4.631362 5.058594 4.675469 5.328141 4.490451 4.056961 0.962173 0.000000 4.930943 4.373712 4.981090 3.268401 5.011887 4.231291 4.134067 4.578641 5.393322 4.704054 3.617007 2.983390 0.966907 1.509717 0.000000 2.502618 2.955337 1.466959 3.896141 2.658521 3.104803 3.724083 2.882558 3.234151 4.614938 4.028058 4.364808 5.238574 4.911249 5.213224 0.000000 2.997281 3.150225 2.035787 3.564313 1.674579 2.220457 4.367905 3.505351 2.282637 5.299511 3.914630 4.359800 4.932125 4.670042 5.056449 0.989526 0.000000 2.831229 3.264325 1.931867 4.060719 3.023292 3.317913 3.325274 2.875874 3.458878 4.230859 4.216932 4.350534 4.746846 4.289706 4.717073 0.963748 1.553678 0.000000 4.418792 3.672901 4.207847 1.855579 2.741104 1.770813 5.191192 4.722903 3.216622 6.019147 2.815991 3.075724 2.644914 3.096470 2.989689 4.233521 3.586486 4.243642 0.000000 5.227519 4.405617 5.071879 2.403514 3.335440 2.382167 6.058520 5.575598 3.707237 6.848792 3.348047 3.638872 3.074519 3.670567 3.491858 5.120784 4.412458 5.180077 0.959793 0.000000 4.659280 3.974093 4.472635 2.293886 3.321520 2.403338 4.926121 4.748844 3.679347 5.719864 3.126122 3.076877 1.653393 2.157775 2.100269 4.467490 3.943238 4.259928 0.994413 1.566486 0.000000 3.320267 3.327329 3.492766 3.814497 5.284901 4.905357 1.462409 2.505388 5.843375 2.040350 3.600346 2.941693 3.503189 3.292476 2.829384 4.000508 4.406871 3.396101 4.471765 5.311520 3.969518 0.000000 3.608937 3.207476 3.989536 3.102088 5.408613 4.810738 2.378667 3.003548 6.033594 2.785936 2.861874 1.983671 2.947823 3.149639 2.068442 4.696480 4.885281 4.271550 3.898602 4.581327 3.383472 1.441197 0.000000 4.608265 4.684284 4.750339 5.081657 6.421225 6.041679 2.357115 3.704236 6.866259 2.492542 4.894188 4.139552 3.976527 3.628749 3.306162 5.103897 5.549172 4.360401 5.540365 6.333598 4.875749 1.372980 2.282784 0.000000 3.287229 3.312588 3.041905 3.546965 4.140951 3.845447 2.306321 2.775361 4.585158 3.145391 3.648751 3.260770 3.029698 2.588783 2.729867 3.063849 3.329343 2.335084 3.743294 4.657362 3.272014 1.404069 2.287418 2.298735 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:-.176,-2.2441,1.017;-.477,-1.4273,1.5551;-.735,-2.2642,.1367;-1.3138,.5066,1.7058;-3.3487,-.3488,-.8873;-2.9936,.4239,-.4072;2.0101,-1.3858,.1651;.7865,-2.0086,.7197;-3.7881,-.0128,-1.6697;2.884,-1.5997,.4967;-.6895,-.0468,2.2118;.1698,.3704,2.0577;-.061,2.8989,-.4815;.1093,2.5516,-1.3625;.6552,2.5181,.0447;-1.3879,-2.1219,-1.1692;-2.1682,-1.5171,-1.1012;-.7365,-1.641,-1.6919;-2.1687,1.6712,.5413;-2.7017,2.3327,.9877;-1.4125,2.1568,.1155;1.8919,-.0036,-.2977;1.6367,.8704,.8195;3.0246,.4327,-.9393;.765,.0577,-1.133; 0.7926957 0.5643835 0.4565901 -24.64306 -24.64018 -24.62502 -19.18234 -19.16813 -19.16027 -19.15454 -19.15214 -19.15131 -19.13302 -6.84832 -1.19597 -1.15242 -1.14644 -1.09320 -1.06584 -1.05259 -1.04810 -1.03923 -1.03478 -1.01772 -0.59055 -0.58748 -0.58177 -0.57950 -0.57460 -0.56485 -0.56290 -0.56066 -0.52611 -0.49934 -0.49473 -0.46729 -0.46221 -0.44465 -0.42999 -0.42607 -0.41964 -0.41355 -0.40840 -0.40101 -0.38602 -0.38272 -0.36503 -0.36131 -0.35911 -0.35361 -0.35124 -0.34899 -0.34617 -0.32960 -0.02549 0.00351 0.01435 0.02066 0.04244 0.04320 0.06883 0.08169 0.09223 0.09833 0.10442 0.11163 0.11533 0.12738 0.13772 0.13889 0.14480 0.15103 0.15394 0.15784 0.16719 0.17944 0.18511 0.19144 0.19387 0.19718 0.21096 0.21569 0.22059 0.22456 0.23408 0.23513 0.24276 0.24958 0.25689 0.26377 0.26908 0.27221 0.27827 0.28600 0.29279 0.29916 0.30327 0.30782 0.30824 0.32679 0.33244 0.33985 0.34428 0.35896 0.37590 0.37958 0.40781 0.41173 0.42725 0.43509 0.44378 0.44791 0.46269 0.47785 0.48261 0.49698 0.50291 0.50911 0.51357 0.51677 0.52568 0.54211 0.56536 0.56597 0.57464 0.59293 0.59455 0.60843 0.61954 0.62951 0.64750 0.65085 0.66185 0.75176 0.90731 0.91187 0.92932 0.94217 0.95680 0.96457 0.96655 0.96921 0.98932 0.99046 1.01154 1.01324 1.01867 1.03286 1.04021 1.04930 1.06444 1.06828 1.07468 1.09215 1.09725 1.10573 1.19314 1.20377 1.22157 1.23668 1.25404 1.25981 1.27529 1.28798 1.30336 1.30772 1.32781 1.33181 1.35124 1.36055 1.37215 1.38282 1.39624 1.40954 1.41272 1.44015 1.44148 1.45620 1.45943 1.47467 1.48634 1.49337 1.49775 1.52331 1.53203 1.54250 1.54972 1.58305 1.59711 1.60215 1.63100 1.64133 1.64502 1.66751 1.69086 1.71475 1.71922 1.72923 1.75159 1.76424 1.79979 1.81014 1.87413 1.98541 1.99544 2.00313 2.01413 2.02980 2.04403 2.05375 2.09764 2.12730 2.16044 2.18033 2.22566 2.26237 2.27013 2.28445 2.30258 2.33175 2.37694 2.40006 2.41296 2.43764 2.49091 2.55334 2.59611 2.60165 2.62310 2.65090 2.65831 2.67642 2.72062 2.74101 2.77337 2.80192 2.84711 2.91800 3.05518 3.08128 3.08458 3.09468 3.10675 3.11618 3.12194 3.13177 3.14696 3.15011 3.15796 3.16596 3.22124 3.26732 3.28629 3.29227 3.30272 3.32015 3.32380 3.34136 3.49555 3.53082 3.62994 3.64848 3.69243 3.69627 3.72619 3.78577 3.80265 3.81155 3.82080 3.84673 3.85156 3.85490 3.87039 3.87340 3.87884 3.88840 3.89622 3.90252 3.90450 3.92903 3.96036 3.99257 4.10845 4.25302 4.27235 4.38326 4.65750 4.68014 4.93942 4.97167 4.97663 4.99012 5.01075 5.02987 5.16129 5.25734 5.33426 5.37110 5.38587 5.42073 5.44365 5.54503 5.57114 5.62877 5.65013 5.65678 5.67371 5.72966 5.77138 6.32616 6.35774 6.39720 6.43525 6.44816 6.47687 6.50547 6.59676 6.63197 14.57271 49.85591 49.87734 49.88272 49.89512 49.91025 49.92214 49.95354 66.84994 66.85679 66.86081 1-A. -3.8341 1.6577 -0.1878 4.1813 -65.2577 -69.7585 -66.8596 -14.4528 8.7653 -0.3126 2.0342 -2.4665 0.4323 -14.4528 8.7653 -0.3126 -34.1255 15.1664 -27.3645 3.1292 10.9649 3.5679 -13.0405 13.3827 7.9762 -6.4157 -1412.4980 -1127.0132 -532.5983 -158.3473 114.6486 -61.0277 11.7264 46.5185 -0.2998 -360.6804 -284.2187 -240.7751 -2.0494 -26.9760 -20.0730 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; 0.000000 1.020581 0.000000 1.046841 1.652905 0.000000 3.129733 2.177859 3.290008 0.000000 4.146474 3.904922 3.388790 3.438015 0.000000 4.223540 3.761530 3.636368 2.773039 0.978648 0.000000 2.522529 2.844874 2.855597 4.197255 5.619407 5.540629 0.000000 1.025259 1.604593 1.626919 3.507941 4.770247 4.786361 1.522849 0.000000 5.078600 4.863684 4.275599 4.281932 0.960706 1.566165 6.502275 5.696771 0.000000 3.253937 3.618257 3.693016 5.015881 6.575639 6.496741 0.960172 2.231098 7.457376 0.000000 2.568582 1.567938 3.015945 0.976701 4.081369 3.562848 3.574380 2.851158 4.990358 4.312638 0.000000 2.850517 2.013079 3.296888 1.543464 4.551290 4.001040 3.070039 2.781268 5.448608 3.753913 0.972873 0.000000 5.112839 4.588169 4.846622 3.373732 4.282532 3.626621 4.655673 4.946523 4.781858 5.401616 3.852948 3.362094 0.000000 5.075782 4.728035 4.656089 3.869927 4.124531 3.658774 4.509332 4.866577 4.571736 5.267442 4.298720 3.832009 0.964874 0.000000 4.667859 4.146435 4.566556 3.166545 4.692071 4.068080 3.922897 4.364670 5.328064 4.600081 3.411679 2.732522 0.973935 1.513747 0.000000 2.506063 2.928190 1.471851 3.904749 2.704912 3.198121 3.600689 2.833923 3.422928 4.471925 3.947796 4.142213 4.597955 4.167660 4.564836 0.000000 3.018506 3.167078 2.043715 3.631179 1.733871 2.326740 4.323522 3.506573 2.444024 5.244195 3.905772 4.216303 4.362892 3.991351 4.507909 0.983808 0.000000 2.808515 3.156254 1.932547 3.948477 3.107576 3.419641 3.153406 2.810076 3.797589 4.024223 3.985620 3.952196 3.979229 3.444836 3.911937 0.971846 1.566533 0.000000 4.517370 3.749467 4.275691 1.880325 2.756266 1.798679 5.384099 4.884427 3.298445 6.272874 2.830929 3.076700 2.656071 3.154263 3.024384 4.247227 3.633245 4.193917 0.000000 5.370771 4.537430 5.188775 2.483787 3.432064 2.456331 6.241689 5.756203 3.807449 7.101141 3.436908 3.696395 3.145352 3.770690 3.579184 5.185788 4.524489 5.149553 0.962592 0.000000 4.673175 3.977276 4.404519 2.279027 3.181081 2.316697 5.059556 4.840809 3.703398 5.920063 3.080109 3.012285 1.668311 2.231614 2.149771 4.264661 3.767149 3.984366 0.996696 1.575324 0.000000 3.374572 3.398517 3.439147 3.997135 5.367904 5.149095 1.457187 2.579440 6.176127 2.027470 3.627857 2.906167 3.446148 3.265450 2.698563 3.758496 4.289971 3.032761 4.776257 5.594929 4.219080 0.000000 3.623862 3.222453 3.856378 3.121443 5.276947 4.809171 2.380411 3.053665 6.101910 2.932183 2.802161 1.891086 2.764960 3.012047 1.842003 4.343504 4.619463 3.750046 3.961097 4.639902 3.406223 1.460209 0.000000 4.660308 4.741595 4.725048 5.257310 6.578408 6.354706 2.354736 3.770308 7.323538 2.400468 4.894473 4.075257 4.076785 3.825261 3.325096 4.914085 5.482746 4.089996 5.897321 6.654660 5.205928 1.375971 2.313714 0.000000 3.411397 3.501270 3.039084 3.922007 4.338809 4.245638 2.347187 2.907937 5.049520 3.118265 3.845025 3.350826 2.957782 2.455736 2.588355 2.799695 3.234671 1.908373 4.241541 5.129760 3.666431 1.431130 2.295547 2.323282 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:.0052,-2.2648,1.004;-.3959,-1.4939,1.5392;-.4556,-2.2378,.0644;-1.4842,.3778,1.7744;-3.2833,-.6758,-.9592;-3.1807,.1238,-.4044;2.1626,-1.1337,.3485;.9604,-1.9462,.8107;-4.0271,-.5287,-1.5492;3.0829,-1.305,.5623;-.7316,-.0999,2.1736;.05,.4286,1.9363;-.5038,2.5625,-.6022;-.3301,2.1594,-1.4614;.2588,2.2704,-.0714;-.9286,-1.962,-1.3018;-1.8175,-1.5406,-1.2906;-.3055,-1.2822,-1.6087;-2.5574,1.4388,.6527;-3.1318,2.0942,1.0614;-1.853,1.9381,.1547;1.9653,.1864,-.236;1.3856,1.0774,.7652;3.1376,.7323,-.7061;.9765,.0893,-1.266; 0.8457341 0.5389597 0.4614529 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= 336 336 336 336 336 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= 1.72D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.50844308e+00 6.52199453e-01 -7.39013134e-02 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 0.001015058 0.001481222 0.000939891 -0.000678166 0.001923600 -0.000698656 0.000147565 -0.000248114 0.002434165 0.001158734 -0.001251209 -0.001379622 0.000084092 0.002956767 0.001044246 0.000006120 -0.003262085 0.001011169 0.000816405 0.003121086 0.001904931 0.000008547 -0.000594225 -0.000496040 0.001284479 -0.000692888 -0.003368532 -0.001821862 -0.000549434 0.000809693 0.001834810 0.001467242 0.000907903 -0.003968670 -0.002843658 0.000530389 0.001938245 -0.000475370 -0.000445455 -0.002380002 0.001242343 -0.002079759 -0.002912943 0.001677725 0.004409704 0.000810191 0.002170592 -0.000428051 -0.000464229 0.000252066 -0.000575245 -0.002873607 -0.002844892 -0.000763224 0.000628853 0.003632644 0.001021797 0.002606715 -0.002181069 0.000011124 -0.000709735 -0.001643014 -0.000391272 -0.002894852 0.002377007 0.002442634 0.007408474 -0.004995609 0.002640965 -0.007412112 -0.002511759 -0.000318919 0.006367894 0.001791032 -0.009163835 0.009163835 0.002579215 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031260038273 -860.031261306117 -0.000001267843 -860.031261305368 0.000000000748 -860.031261322907 -0.000000017539 -860.031261323270 -0.000000000363 -860.031261323278 -0.000000000008 -860.031261323 6 8.574073113683e+02 -3.679010479881e+03 1.142115926542e+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) PT13106.800S Tue Apr 25 00:28:16 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 -0.676773 0.449374 0.478659 0.378744 -0.686901 0.404497 -0.807784 0.468478 0.281393 0.296096 -0.605513 0.284529 -0.509800 0.253990 0.279731 -0.631339 0.444611 0.272421 -0.789553 0.299311 0.449502 0.883124 -0.463864 -0.324088 -0.428846 -0.00000 -24.65186 -24.64879 -24.63390 -19.19137 -19.16603 -19.15197 -19.15102 -19.15022 -19.14787 -19.13787 -6.86070 -1.20034 -1.15794 -1.15490 -1.10065 -1.05973 -1.04581 -1.04033 -1.03484 -1.03133 -1.02216 -0.59328 -0.59081 -0.58709 -0.58157 -0.56968 -0.56351 -0.56030 -0.55530 -0.52780 -0.50396 -0.50074 -0.46573 -0.46215 -0.44565 -0.43204 -0.42894 -0.42506 -0.41403 -0.40813 -0.39684 -0.39300 -0.38997 -0.37059 -0.36375 -0.36245 -0.34783 -0.34742 -0.34629 -0.34554 -0.33515 -0.02323 0.00255 0.02065 0.02319 0.04232 0.04579 0.06881 0.08781 0.09268 0.09718 0.10512 0.11187 0.11651 0.12445 0.13598 0.14223 0.14744 0.15230 0.15714 0.16439 0.17038 0.18663 0.18984 0.19469 0.19704 0.20102 0.20876 0.21748 0.22440 0.22920 0.23238 0.23330 0.23821 0.24736 0.25502 0.25818 0.26340 0.26404 0.27420 0.28294 0.28693 0.29246 0.30015 0.30798 0.31877 0.32659 0.33214 0.33941 0.35186 0.37179 0.37715 0.38524 0.39349 0.40488 0.41109 0.43143 0.44042 0.44794 0.47139 0.47644 0.48454 0.49264 0.50538 0.51086 0.52332 0.52636 0.53104 0.53800 0.55892 0.56175 0.57195 0.59520 0.60633 0.60885 0.62219 0.63733 0.65382 0.65616 0.67084 0.76897 0.91178 0.93156 0.93445 0.94621 0.95132 0.96403 0.96897 0.97538 0.98475 0.99550 1.00225 1.01674 1.01794 1.03020 1.04091 1.05311 1.05975 1.06787 1.07324 1.08208 1.09011 1.11842 1.19040 1.20265 1.23977 1.24920 1.26319 1.26768 1.28546 1.29137 1.30041 1.31854 1.32672 1.33986 1.34741 1.35796 1.36258 1.38117 1.39030 1.40323 1.40981 1.43088 1.43871 1.45318 1.45942 1.46939 1.47579 1.48495 1.50314 1.51732 1.52164 1.53056 1.54336 1.56145 1.57134 1.58853 1.61353 1.62872 1.63842 1.64448 1.69840 1.70237 1.71386 1.74799 1.75547 1.78439 1.79214 1.80585 1.87701 1.99318 1.99691 2.00651 2.03184 2.03912 2.05555 2.07495 2.14406 2.15791 2.19716 2.20738 2.22175 2.26080 2.27039 2.30151 2.30698 2.34203 2.36302 2.38120 2.41498 2.43802 2.46218 2.52110 2.57298 2.57935 2.61103 2.64473 2.67090 2.68138 2.72806 2.73850 2.78006 2.81212 2.83072 2.90299 3.02452 3.04468 3.08426 3.10225 3.10733 3.11042 3.12268 3.13079 3.13793 3.14790 3.15238 3.15974 3.21996 3.26466 3.28297 3.28932 3.29819 3.32165 3.32384 3.33458 3.48435 3.51897 3.63185 3.66045 3.69491 3.70530 3.72762 3.78084 3.80316 3.80760 3.82417 3.83872 3.84071 3.85432 3.86892 3.87305 3.87561 3.87687 3.88875 3.90236 3.90583 3.92583 3.94037 3.98762 4.09145 4.22528 4.23108 4.35818 4.63786 4.67364 4.93647 4.95998 4.98690 4.99579 5.00304 5.01027 5.17033 5.25641 5.33759 5.36960 5.38749 5.41486 5.43549 5.54877 5.58681 5.62953 5.63517 5.65235 5.66626 5.69047 5.72305 6.31910 6.34851 6.38816 6.43371 6.44594 6.46206 6.53504 6.60872 6.65003 14.54519 49.84922 49.87598 49.88658 49.89417 49.90729 49.92597 49.94915 66.84325 66.84520 66.85280 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 -0.626839 0.440802 0.448377 0.371805 -0.689342 0.381504 -0.829339 0.466819 0.295803 0.326858 -0.615979 0.291314 -0.536540 0.263456 0.285583 -0.623839 0.424931 0.287082 -0.765296 0.311327 0.429595 0.939558 -0.479126 -0.322670 -0.475844 -0.00000 -1.80475534e+00 2.67917035e-01 1.04796985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5872 0.6810 0.2664 4.6451 -56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114 9.2610 -6.1812 -3.0797 -13.6843 7.4217 0.4114 -67.7391 12.1952 -21.6539 -1.5783 0.7317 2.1516 -11.3665 13.0185 11.1624 -9.9239 -1268.6393 -990.3999 -562.0281 -153.2902 123.4670 -37.7516 17.0163 31.2219 -3.5751 -359.5084 -293.3911 -237.3751 28.5507 -24.6256 -14.1703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0312613 9.121E-9 1.638E-5 0.9346698,-5.0375405,4.1028706,-8.8295684,-7.7488214,3.3744139 C01 [X(B1F3H14O7)] 1.6803212 -0.2278237 -0.6815576 -0.000023845 0.000021685 -0.000032982 0.000015799 -0.000025068 -0.000001688 0.000003555 0.000004242 0.000032523 0.000002773 0.000005488 -0.000015158 -0.000000201 0.000008344 -0.000034651 -0.000009626 0.000010913 0.000023528 0.000038746 0.000032768 0.000001669 -0.000015930 -0.000012212 0.000007594 0.000009338 -0.000006351 0.000011771 -0.000008761 -0.000006294 0.000001875 -0.000016229 0.000009447 0.000010503 0.000008396 -0.000001036 0.000003200 0.000021781 0.000013338 0.000024626 0.000009981 0.000000841 -0.000002759 -0.000011866 -0.000011057 -0.000008937 0.000001516 -0.000035224 0.000000203 -0.000003260 -0.000005925 -0.000002697 -0.000003016 0.000018638 0.000003194 0.000001931 0.000005544 -0.000025450 -0.000007342 0.000001043 0.000006686 -0.000005510 -0.000015278 -0.000003466 -0.000022234 -0.000022594 -0.000051738 0.000000228 0.000001911 0.000016512 0.000019299 0.000004301 0.000005427 -0.000005522 0.000002536 0.000030214 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF39 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; Optimization 7H2O-BF3/ CONF39 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/CONF39/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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0206 1.0468 1.0253 1.5679 1.4719 0.9767 1.8803 0.9786 0.9607 1.7339 1.7987 1.5228 0.9602 1.4572 0.9729 0.9649 0.9739 1.6683 0.9838 0.9718 0.9626 0.9967 1.4602 1.376 1.4311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 106.158 103.3154 103.4651 107.7149 115.2876 127.8457 126.4343 119.8804 112.3769 115.7515 102.2551 104.6878 102.6597 113.1535 105.8896 111.0996 102.5967 106.4551 97.8074 118.1349 100.2184 122.7196 108.5126 107.0203 109.3602 112.3994 108.7077 109.2943 105.1059 111.7001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 13 1 1 11 5 1 5 13 2 3 4 6 8 17 21 2 3 4 6 8 17 21 11 16 19 19 7 16 19 11 16 19 19 7 16 19 5 4 3 1 12 2 1 5 4 3 1 12 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.5913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5069 173.8127 166.3046 169.0817 168.7269 170.5005 194.5481 168.8316 196.2871 174.4035 192.4877 182.6973 178.0021 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 20 114.7502 -50.4398 -137.7201 57.0899 14.7147 -95.4038 120.1974 10.0789 -30.0284 81.3717 -135.9591 -24.559 56.2636 -51.5074 -160.813 91.416 165.5737 35.026 -92.6345 -45.9243 -176.4719 55.8675 15.8971 152.8917 -93.6231 121.7822 -101.2232 12.262 63.8025 -174.6216 -50.4412 -103.9611 17.6148 141.7952 100.1608 0.5008 -137.0133 -9.551 -109.211 113.2748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00041 0.00050 0.00174 0.00291 0.00336 0.00373 0.00474 0.00526 0.00744 0.00823 0.00935 0.01069 0.01150 0.01222 0.01429 0.01497 0.01589 0.01719 0.01844 0.02032 0.02151 0.02332 0.02370 0.02548 0.02765 0.03098 0.03315 0.03430 0.03757 0.03836 0.04279 0.04741 0.04809 0.05263 0.06007 0.06291 0.06607 0.07504 0.07799 0.08350 0.08863 0.10398 0.10914 0.16380 0.17172 0.18279 0.20192 0.24446 0.27084 0.29377 0.31775 0.35561 0.35799 0.39888 0.42672 0.44894 0.46948 0.47584 0.48247 0.49143 0.49590 0.53021 0.53814 0.54493 0.54612 0.57959 0.78910 1.93832 Angle between quadratic step and forces= 73.47 degrees. 1 2 3 0.00100214 0.00000293 0.00000000 0.00000205 0.00000090 0.00000090 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.92862 1.97824 1.93746 2.96297 2.78139 1.84570 3.55330 1.84938 1.81547 3.27654 3.39901 2.87777 1.81446 2.75368 1.83846 1.82335 1.84047 3.15265 1.85913 1.83652 1.81904 1.88348 2.75939 2.60021 2.70444 1.85281 1.80319 1.80581 1.87998 2.01215 2.23133 2.20670 2.09231 1.96135 2.02024 1.78469 1.82715 1.79175 1.97490 1.84812 1.93905 1.79065 1.85799 1.70706 2.06184 1.74914 2.14186 1.89390 1.86786 1.90870 1.96174 1.89731 1.90755 1.83444 1.94953 3.16937 3.06317 3.03360 2.90256 2.95103 2.94484 2.97579 3.39550 2.94667 3.42586 3.04391 3.35954 3.18867 3.10672 2.00277 -0.88034 -2.40367 0.99641 0.25682 -1.66511 2.09784 0.17591 -0.52410 1.42020 -2.37293 -0.42863 0.98198 -0.89897 -2.80672 1.59551 2.88981 0.61132 -1.61678 -0.80153 -3.08002 0.97507 0.27746 2.66846 -1.63403 2.12550 -1.76668 0.21401 1.11356 -3.04772 -0.88036 -1.81446 0.30744 2.47479 1.74814 0.00874 -2.39133 -0.16670 -1.90609 1.97702 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00050 0.00029 -0.00061 0.00125 0.00005 -0.00043 -0.00001 -0.00003 0.00032 -0.00031 -0.00139 0.00002 0.00023 -0.00002 -0.00003 0.00001 -0.00089 -0.00009 -0.00008 -0.00001 0.00006 0.00010 -0.00007 -0.00035 -0.00017 -0.00007 0.00010 0.00002 -0.00064 0.00285 -0.00014 0.00005 -0.00010 -0.00045 0.00020 0.00004 0.00027 -0.00024 0.00119 0.00076 0.00023 0.00027 -0.00033 -0.00082 -0.00053 0.00067 0.00090 -0.00002 -0.00011 -0.00009 -0.00004 -0.00005 0.00009 0.00020 0.00004 -0.00019 0.00082 0.00101 0.00029 -0.00090 -0.00015 -0.00023 -0.00037 -0.00038 -0.00063 -0.00030 -0.00049 0.00018 -0.00081 0.00021 -0.00092 0.00011 -0.00046 -0.00052 -0.00036 -0.00042 -0.00023 0.00036 -0.00006 0.00053 -0.00046 -0.00101 0.00390 0.00336 -0.00431 -0.00352 -0.00477 -0.00015 0.00064 -0.00061 0.00020 0.00006 -0.00063 0.00055 0.00041 -0.00028 -0.00010 -0.00029 -0.00013 0.00075 0.00055 0.00072 0.00243 0.00286 0.00121 0.00159 0.00203 0.00037 0.00016 -0.00050 0.00029 -0.00061 0.00125 0.00005 -0.00043 -0.00001 -0.00003 0.00032 -0.00031 -0.00139 0.00002 0.00023 -0.00002 -0.00003 0.00001 -0.00089 -0.00009 -0.00008 -0.00001 0.00006 0.00010 -0.00007 -0.00035 -0.00017 -0.00007 0.00010 0.00002 -0.00064 0.00285 -0.00014 0.00005 -0.00010 -0.00045 0.00020 0.00004 0.00027 -0.00024 0.00119 0.00076 0.00023 0.00027 -0.00033 -0.00082 -0.00054 0.00066 0.00090 -0.00002 -0.00011 -0.00009 -0.00004 -0.00005 0.00009 0.00020 0.00004 -0.00019 0.00082 0.00101 0.00029 -0.00090 -0.00015 -0.00023 -0.00037 -0.00037 -0.00063 -0.00030 -0.00049 0.00018 -0.00081 0.00021 -0.00092 0.00011 -0.00046 -0.00052 -0.00036 -0.00042 -0.00023 0.00036 -0.00006 0.00053 -0.00046 -0.00101 0.00391 0.00336 -0.00431 -0.00352 -0.00477 -0.00015 0.00064 -0.00061 0.00020 0.00006 -0.00063 0.00055 0.00041 -0.00028 -0.00010 -0.00029 -0.00013 0.00075 0.00055 0.00072 0.00243 0.00286 0.00121 0.00159 0.00203 0.00037 1.92878 1.97774 1.93775 2.96236 2.78264 1.84575 3.55287 1.84937 1.81544 3.27686 3.39871 2.87637 1.81448 2.75391 1.83845 1.82332 1.84048 3.15176 1.85904 1.83644 1.81902 1.88354 2.75949 2.60014 2.70409 1.85264 1.80312 1.80591 1.88000 2.01151 2.23417 2.20656 2.09236 1.96125 2.01979 1.78489 1.82719 1.79202 1.97466 1.84932 1.93981 1.79088 1.85826 1.70673 2.06102 1.74861 2.14252 1.89480 1.86784 1.90858 1.96165 1.89727 1.90750 1.83454 1.94974 3.16940 3.06298 3.03442 2.90358 2.95133 2.94394 2.97564 3.39527 2.94630 3.42548 3.04329 3.35925 3.18818 3.10690 2.00196 -0.88013 -2.40459 0.99651 0.25636 -1.66563 2.09748 0.17549 -0.52433 1.42057 -2.37300 -0.42810 0.98152 -0.89998 -2.80281 1.59887 2.88549 0.60780 -1.62154 -0.80168 -3.07937 0.97447 0.27766 2.66853 -1.63466 2.12605 -1.76627 0.21373 1.11347 -3.04802 -0.88049 -1.81371 0.30799 2.47552 1.75056 0.01160 -2.39012 -0.16511 -1.90407 1.97739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000011 0.006616 0.001002 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.899211e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.4826011704 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) -0.0266205230 0.000000 1.020581 0.000000 1.046841 1.652905 0.000000 3.129733 2.177859 3.290008 0.000000 4.146474 3.904922 3.388790 3.438015 0.000000 4.223540 3.761530 3.636368 2.773039 0.978648 0.000000 2.522529 2.844874 2.855597 4.197255 5.619407 5.540629 0.000000 1.025259 1.604593 1.626919 3.507941 4.770247 4.786361 1.522849 0.000000 5.078600 4.863684 4.275599 4.281932 0.960706 1.566165 6.502275 5.696771 0.000000 3.253937 3.618257 3.693016 5.015881 6.575639 6.496741 0.960172 2.231098 7.457376 0.000000 2.568582 1.567938 3.015945 0.976701 4.081369 3.562848 3.574380 2.851158 4.990358 4.312638 0.000000 2.850517 2.013079 3.296888 1.543464 4.551290 4.001040 3.070039 2.781268 5.448608 3.753913 0.972873 0.000000 5.112839 4.588169 4.846622 3.373732 4.282532 3.626621 4.655673 4.946523 4.781858 5.401616 3.852948 3.362094 0.000000 5.075782 4.728035 4.656089 3.869927 4.124531 3.658774 4.509332 4.866577 4.571736 5.267442 4.298720 3.832009 0.964874 0.000000 4.667859 4.146435 4.566556 3.166545 4.692071 4.068080 3.922897 4.364670 5.328064 4.600081 3.411679 2.732522 0.973935 1.513747 0.000000 2.506063 2.928190 1.471851 3.904749 2.704912 3.198121 3.600689 2.833923 3.422928 4.471925 3.947796 4.142213 4.597955 4.167660 4.564836 0.000000 3.018506 3.167078 2.043715 3.631179 1.733871 2.326740 4.323522 3.506573 2.444024 5.244195 3.905772 4.216303 4.362892 3.991351 4.507909 0.983808 0.000000 2.808515 3.156254 1.932547 3.948477 3.107576 3.419641 3.153406 2.810076 3.797589 4.024223 3.985620 3.952196 3.979229 3.444836 3.911937 0.971846 1.566533 0.000000 4.517370 3.749467 4.275691 1.880325 2.756266 1.798679 5.384099 4.884427 3.298445 6.272874 2.830929 3.076700 2.656071 3.154263 3.024384 4.247227 3.633245 4.193917 0.000000 5.370771 4.537430 5.188775 2.483787 3.432064 2.456331 6.241689 5.756203 3.807449 7.101141 3.436908 3.696395 3.145352 3.770690 3.579184 5.185788 4.524489 5.149553 0.962592 0.000000 4.673175 3.977276 4.404519 2.279027 3.181081 2.316697 5.059556 4.840809 3.703398 5.920063 3.080109 3.012285 1.668311 2.231614 2.149771 4.264661 3.767149 3.984366 0.996696 1.575324 0.000000 3.374572 3.398517 3.439147 3.997135 5.367904 5.149095 1.457187 2.579440 6.176127 2.027470 3.627857 2.906167 3.446148 3.265450 2.698563 3.758496 4.289971 3.032761 4.776257 5.594929 4.219080 0.000000 3.623862 3.222453 3.856378 3.121443 5.276947 4.809171 2.380411 3.053665 6.101910 2.932183 2.802161 1.891086 2.764960 3.012047 1.842003 4.343504 4.619463 3.750046 3.961097 4.639902 3.406223 1.460209 0.000000 4.660308 4.741595 4.725048 5.257310 6.578408 6.354706 2.354736 3.770308 7.323538 2.400468 4.894473 4.075257 4.076785 3.825261 3.325096 4.914085 5.482746 4.089996 5.897321 6.654660 5.205928 1.375971 2.313714 0.000000 3.411397 3.501270 3.039084 3.922007 4.338809 4.245638 2.347187 2.907937 5.049520 3.118265 3.845025 3.350826 2.957782 2.455736 2.588355 2.799695 3.234671 1.908373 4.241541 5.129760 3.666431 1.431130 2.295547 2.323282 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:.0052,-2.2648,1.004;-.3959,-1.4939,1.5392;-.4556,-2.2378,.0644;-1.4842,.3778,1.7744;-3.2833,-.6758,-.9592;-3.1807,.1238,-.4044;2.1626,-1.1337,.3485;.9604,-1.9462,.8107;-4.0271,-.5287,-1.5492;3.0829,-1.305,.5623;-.7316,-.0999,2.1736;.05,.4286,1.9363;-.5038,2.5625,-.6022;-.3301,2.1594,-1.4614;.2588,2.2704,-.0714;-.9286,-1.962,-1.3018;-1.8175,-1.5406,-1.2906;-.3055,-1.2822,-1.6087;-2.5574,1.4388,.6527;-3.1318,2.0942,1.0614;-1.853,1.9381,.1547;1.9653,.1864,-.236;1.3856,1.0774,.7652;3.1376,.7323,-.7061;.9765,.0893,-1.266; 0.8457341 0.5389597 0.4614529 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= 1.72D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031261323269 -860.031261323 1 8.574073063248e+02 -3.679010445855e+03 1.142115897560e+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= 3.64D+01 1.15D+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= 2.29D+00 1.84D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.37D-02 1.86D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-04 9.43D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.40D-07 4.37D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.56D-10 1.15D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-13 3.80D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.22D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.055 -1.159 72.529 0.336 0.215 69.818 94.415 -0.822 85.516 0.605 0.597 86.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3911.600S Tue Apr 25 00:36:30 2023 -24.65186 -24.64879 -24.63390 -19.19137 -19.16603 -19.15196 -19.15102 -19.15022 -19.14787 -19.13787 -6.86070 -1.20034 -1.15794 -1.15490 -1.10065 -1.05973 -1.04581 -1.04033 -1.03484 -1.03133 -1.02216 -0.59328 -0.59081 -0.58709 -0.58157 -0.56968 -0.56351 -0.56030 -0.55530 -0.52780 -0.50396 -0.50074 -0.46573 -0.46215 -0.44565 -0.43204 -0.42894 -0.42506 -0.41403 -0.40813 -0.39684 -0.39300 -0.38997 -0.37059 -0.36375 -0.36245 -0.34783 -0.34742 -0.34629 -0.34554 -0.33515 -0.02323 0.00255 0.02065 0.02319 0.04232 0.04579 0.06881 0.08781 0.09268 0.09718 0.10512 0.11187 0.11651 0.12445 0.13598 0.14223 0.14744 0.15230 0.15714 0.16439 0.17038 0.18663 0.18984 0.19469 0.19704 0.20102 0.20876 0.21748 0.22440 0.22920 0.23238 0.23330 0.23821 0.24736 0.25502 0.25818 0.26340 0.26404 0.27420 0.28294 0.28693 0.29246 0.30015 0.30798 0.31877 0.32659 0.33214 0.33941 0.35186 0.37179 0.37715 0.38524 0.39349 0.40488 0.41109 0.43143 0.44042 0.44794 0.47139 0.47644 0.48454 0.49264 0.50538 0.51086 0.52332 0.52636 0.53104 0.53800 0.55892 0.56175 0.57195 0.59520 0.60633 0.60885 0.62219 0.63733 0.65382 0.65616 0.67084 0.76897 0.91178 0.93156 0.93445 0.94621 0.95132 0.96403 0.96897 0.97538 0.98475 0.99550 1.00225 1.01674 1.01794 1.03020 1.04091 1.05311 1.05975 1.06787 1.07324 1.08208 1.09011 1.11842 1.19040 1.20265 1.23977 1.24920 1.26319 1.26768 1.28546 1.29137 1.30041 1.31854 1.32672 1.33986 1.34741 1.35796 1.36258 1.38117 1.39030 1.40323 1.40981 1.43088 1.43871 1.45318 1.45942 1.46939 1.47579 1.48495 1.50314 1.51732 1.52164 1.53056 1.54336 1.56145 1.57134 1.58853 1.61353 1.62872 1.63842 1.64448 1.69840 1.70237 1.71386 1.74799 1.75547 1.78439 1.79214 1.80585 1.87701 1.99318 1.99691 2.00651 2.03184 2.03912 2.05555 2.07495 2.14406 2.15791 2.19716 2.20738 2.22175 2.26080 2.27039 2.30151 2.30698 2.34203 2.36302 2.38120 2.41498 2.43802 2.46218 2.52110 2.57298 2.57935 2.61103 2.64473 2.67090 2.68138 2.72806 2.73850 2.78006 2.81212 2.83072 2.90299 3.02452 3.04468 3.08426 3.10225 3.10733 3.11042 3.12268 3.13079 3.13793 3.14790 3.15238 3.15974 3.21996 3.26466 3.28297 3.28932 3.29819 3.32165 3.32384 3.33458 3.48435 3.51897 3.63185 3.66045 3.69491 3.70530 3.72762 3.78084 3.80316 3.80760 3.82417 3.83872 3.84071 3.85432 3.86892 3.87305 3.87561 3.87687 3.88875 3.90236 3.90583 3.92583 3.94037 3.98762 4.09145 4.22528 4.23108 4.35818 4.63786 4.67364 4.93648 4.95998 4.98690 4.99579 5.00304 5.01027 5.17033 5.25641 5.33759 5.36960 5.38749 5.41486 5.43549 5.54877 5.58681 5.62953 5.63516 5.65235 5.66626 5.69047 5.72305 6.31910 6.34851 6.38816 6.43371 6.44594 6.46206 6.53504 6.60872 6.65003 14.54519 49.84922 49.87598 49.88658 49.89417 49.90729 49.92597 49.94915 66.84325 66.84520 66.85280 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 -0.626838 0.440802 0.448377 0.371805 -0.689342 0.381504 -0.829339 0.466819 0.295803 0.326858 -0.615979 0.291314 -0.536540 0.263456 0.285583 -0.623839 0.424932 0.287082 -0.765296 0.311327 0.429595 0.939557 -0.479126 -0.322670 -0.475844 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 0.729160 -0.012035 -0.502481 0.047140 0.012499 0.088174 -0.024374 0.939557 -0.479126 -0.322670 -0.475844 0.00000 -1.80475464e+00 2.67916688e-01 1.04797261e-01 8.20553751e+01 -1.15891973e+00 7.25293269e+01 3.36144731e-01 2.15348085e-01 6.98184916e+01 -5.6934 0.0010 0.0010 0.0012 3.6841 5.2850 39.2479 48.5523 54.4436 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 39.2420 48.5520 54.4393 64.9155 68.9333 74.8322 87.2950 103.3684 137.9788 156.3873 171.7114 177.6287 187.4435 190.8704 207.4433 233.2156 253.3349 272.2986 303.7981 332.2667 347.2011 363.6424 377.0664 407.4320 432.2247 450.4487 486.4718 489.5772 494.1426 520.3961 540.8711 548.0765 639.4749 671.5399 678.6185 733.2809 749.5096 763.8401 867.9392 882.1252 916.4177 942.6248 968.7188 1015.5176 1053.2918 1083.4330 1233.6760 1476.4253 1633.8644 1655.8876 1686.6374 1689.0638 1717.0709 1807.9431 1815.1135 2366.3942 2701.9545 2922.1006 3200.7281 3452.2048 3544.8768 3604.5624 3662.4886 3699.1385 3714.4265 3844.8302 3870.1963 3896.3313 3897.6988 6.5446 4.9603 3.7385 7.0147 9.0305 5.9345 6.4944 5.2237 5.6359 5.8545 1.6721 2.1823 4.4681 1.4810 2.8241 1.8386 5.5026 5.6117 4.9064 5.3115 7.8580 1.1070 5.8396 6.4469 1.0699 1.0775 1.5720 8.4275 2.2226 6.2155 1.0754 1.1189 1.0464 1.1156 1.1304 6.9845 1.0662 1.0731 1.1784 1.2851 2.9550 1.2096 1.3052 2.2597 1.0524 2.0845 2.4755 1.1027 1.0778 1.0745 1.0765 1.0707 1.0697 1.0470 1.0459 1.1053 1.1021 1.0364 1.0676 1.0635 1.0608 1.0559 1.0602 1.0703 1.0681 1.0681 1.0661 1.0661 1.0692 0.0059 0.0069 0.0065 0.0174 0.0253 0.0196 0.0292 0.0329 0.0632 0.0844 0.0290 0.0406 0.0925 0.0318 0.0716 0.0589 0.2081 0.2452 0.2668 0.3455 0.5581 0.0863 0.4892 0.6305 0.1178 0.1288 0.2192 1.1901 0.3198 0.9917 0.1854 0.1980 0.2521 0.2964 0.3067 2.2127 0.3529 0.3689 0.5230 0.5892 1.4621 0.6332 0.7216 1.3730 0.6879 1.4416 2.2198 1.4163 1.6952 1.7358 1.8042 1.7997 1.8582 2.0163 2.0302 3.6469 4.7407 5.2140 6.4439 7.4673 7.8536 8.0828 8.3787 8.6288 8.6825 9.3025 9.4084 9.5360 9.5707 4.5982 1.3172 7.5930 2.9516 0.9444 7.5761 1.8754 3.5984 3.0064 2.8158 56.3784 60.0198 16.4831 53.2024 47.3604 42.2238 96.9389 9.9844 10.5367 41.6368 3.5984 44.3723 20.5060 38.4851 61.8775 97.7240 26.3838 2.6462 11.6194 13.4389 36.8381 41.1657 110.3856 283.2750 54.9613 81.8657 99.7536 252.4609 103.0804 147.2329 150.9826 80.4073 173.5390 214.0908 108.5253 181.8743 376.7287 515.1266 123.4448 29.5750 43.7104 9.2295 78.4058 80.9334 86.7410 2218.3726 1669.5490 1020.9772 1068.3121 805.0329 615.4463 379.9258 246.2315 326.8959 567.1029 78.2765 73.7857 94.2943 85.2960 -0.04 0.04 -0.03 -0.02 0.03 -0.00 -0.02 0.10 -0.04 -0.03 0.02 0.09 -0.05 0.04 0.08 -0.12 0.01 0.13 0.01 -0.01 0.07 -0.02 0.02 0.00 -0.15 -0.05 0.18 -0.00 -0.03 0.10 -0.00 0.02 0.04 -0.02 0.03 -0.00 -0.19 -0.09 -0.03 -0.34 0.27 -0.23 -0.13 -0.32 -0.24 0.01 0.17 -0.03 0.01 0.17 -0.02 0.03 0.15 -0.03 -0.12 -0.01 0.15 -0.07 0.01 0.18 -0.15 -0.04 0.07 0.09 -0.04 -0.03 -0.10 -0.01 -0.16 0.16 -0.05 0.15 0.26 -0.08 -0.18 -0.02 -0.05 -0.10 -0.05 -0.06 -0.11 0.01 -0.03 -0.11 -0.04 -0.01 -0.13 -0.06 -0.20 0.31 0.01 -0.08 0.12 -0.00 0.01 0.05 -0.01 -0.03 -0.05 -0.19 -0.36 0.43 -0.01 0.04 0.11 -0.07 -0.05 -0.12 -0.05 -0.05 -0.07 0.11 0.18 0.02 0.09 0.44 -0.10 0.08 -0.01 -0.04 -0.01 0.01 -0.09 -0.02 -0.02 0.01 -0.04 0.05 -0.07 0.05 0.10 -0.14 0.06 0.10 -0.13 0.07 0.09 -0.11 -0.00 -0.00 0.02 -0.04 0.01 -0.00 0.01 0.01 0.06 0.03 -0.02 0.00 0.02 -0.02 0.07 0.02 -0.01 0.05 0.02 -0.04 0.07 0.00 -0.02 -0.01 0.07 0.02 -0.12 0.06 0.01 -0.09 0.00 0.00 0.03 0.01 -0.01 0.06 0.12 0.07 -0.17 0.00 0.04 0.06 0.00 0.01 0.02 -0.00 0.01 -0.00 -0.02 0.25 0.20 -0.17 0.80 -0.08 0.01 -0.14 -0.04 0.03 -0.08 0.07 0.04 -0.07 0.02 0.04 -0.09 0.05 0.00 -0.03 -0.01 -0.03 -0.09 0.05 -0.01 0.05 0.06 -0.02 -0.04 -0.05 -0.07 0.01 -0.10 -0.02 -0.03 -0.05 0.00 -0.10 -0.05 -0.00 -0.12 -0.09 -0.04 -0.13 -0.11 0.03 -0.14 -0.11 0.02 -0.05 0.02 0.26 0.20 0.06 0.19 0.15 0.14 -0.02 0.08 0.18 -0.01 -0.07 -0.03 0.08 0.08 0.26 -0.03 0.14 0.23 0.03 -0.13 -0.08 0.03 -0.12 -0.08 -0.08 -0.01 -0.17 -0.17 -0.18 -0.11 -0.05 0.05 -0.17 0.04 -0.17 -0.13 0.10 -0.05 -0.05 0.08 -0.20 -0.12 0.07 0.15 0.19 0.09 0.16 0.20 0.02 0.12 0.09 -0.06 0.02 0.05 -0.09 0.10 -0.05 -0.08 0.01 -0.01 -0.06 -0.12 0.06 -0.04 -0.01 -0.13 0.02 0.02 -0.12 -0.06 0.02 -0.11 0.16 0.03 -0.09 -0.22 -0.06 -0.09 -0.16 -0.09 -0.06 0.01 0.11 0.29 -0.02 -0.03 -0.08 -0.16 0.06 -0.14 0.00 0.09 0.32 0.19 0.04 -0.12 0.18 0.04 -0.13 -0.07 -0.00 0.09 -0.09 0.15 0.02 -0.01 -0.01 0.01 -0.15 0.05 -0.11 -0.17 -0.00 -0.10 -0.17 0.08 -0.07 -0.04 -0.16 -0.00 -0.03 -0.20 0.08 -0.06 -0.11 0.02 0.07 0.03 0.08 0.21 0.24 -0.03 0.07 -0.15 -0.11 -0.03 -0.08 0.18 0.07 -0.09 -0.00 0.10 -0.12 0.07 -0.01 -0.02 0.04 0.12 -0.17 0.03 -0.19 0.05 -0.06 -0.04 0.03 -0.06 0.03 0.05 0.06 0.05 -0.06 -0.03 0.02 0.31 -0.26 0.04 0.08 0.02 0.09 -0.16 0.12 0.09 -0.15 0.14 0.07 0.07 -0.19 0.09 0.15 -0.23 0.05 0.01 -0.19 -0.14 0.09 0.10 -0.16 0.05 0.09 -0.15 0.11 0.09 0.25 -0.12 -0.05 0.30 -0.11 0.01 0.20 -0.11 -0.12 -0.03 0.03 0.02 -0.14 0.00 -0.02 -0.05 0.11 0.08 0.03 -0.05 -0.03 0.20 0.03 -0.04 0.14 0.01 -0.07 0.12 -0.02 -0.00 -0.15 -0.05 -0.12 -0.11 0.13 -0.01 -0.15 0.15 -0.03 0.26 -0.02 -0.02 0.20 0.04 -0.05 -0.06 0.12 -0.08 0.21 0.25 0.39 -0.10 -0.01 -0.16 -0.14 0.04 -0.16 0.02 -0.08 0.07 -0.01 -0.00 0.03 0.01 -0.15 0.04 -0.15 -0.04 0.08 -0.14 -0.01 0.15 -0.17 -0.08 -0.02 -0.16 0.14 -0.03 -0.10 0.17 -0.00 -0.10 0.08 0.01 0.08 -0.04 0.01 -0.00 -0.10 0.04 -0.03 0.16 -0.03 0.04 -0.19 0.07 -0.09 0.26 -0.11 -0.06 0.25 -0.07 -0.07 0.18 -0.12 0.04 0.13 0.19 0.02 -0.04 -0.02 0.07 -0.07 0.01 0.08 -0.02 -0.01 -0.05 0.16 -0.07 -0.16 -0.11 0.20 0.03 0.16 0.35 0.01 0.12 0.23 0.03 0.10 0.25 0.05 -0.02 0.02 0.02 0.09 -0.04 0.05 -0.12 -0.02 -0.05 -0.11 -0.21 -0.04 -0.09 -0.21 -0.05 -0.15 -0.27 0.10 -0.07 0.03 0.07 -0.05 -0.04 0.09 -0.08 0.00 0.00 -0.03 0.00 -0.05 -0.06 0.02 -0.05 0.08 -0.00 -0.00 -0.12 0.03 0.01 0.01 -0.05 -0.02 -0.08 0.02 0.07 0.16 -0.11 -0.14 -0.06 0.06 0.05 -0.01 0.02 -0.00 0.01 -0.00 0.09 0.03 0.12 0.03 -0.03 0.07 0.06 -0.07 -0.01 0.17 -0.11 -0.34 -0.19 -0.08 0.14 -0.17 -0.05 0.29 0.02 -0.05 -0.01 -0.01 0.11 -0.09 0.02 -0.17 -0.07 0.18 0.30 0.01 0.14 0.22 -0.00 0.18 0.39 0.17 -0.01 0.01 -0.04 0.01 0.05 -0.07 0.02 -0.03 -0.04 -0.00 -0.04 0.01 0.02 -0.01 -0.03 -0.08 -0.05 -0.20 -0.08 -0.12 0.07 -0.07 -0.02 0.01 0.06 0.08 -0.01 -0.03 0.07 -0.03 0.24 0.10 -0.01 0.04 -0.03 -0.03 -0.04 -0.04 -0.00 0.05 -0.12 -0.05 -0.04 -0.17 0.04 -0.09 -0.16 0.10 0.04 0.01 0.09 0.31 0.13 -0.12 0.29 0.06 -0.36 -0.09 0.09 -0.11 -0.15 0.26 -0.19 -0.08 -0.01 -0.18 0.12 0.17 0.00 0.09 0.12 -0.05 0.13 0.22 0.13 -0.06 0.00 -0.00 -0.05 -0.03 0.05 -0.12 0.03 -0.04 -0.03 -0.10 0.06 -0.06 -0.14 0.10 -0.11 0.04 0.05 -0.08 -0.07 0.10 -0.07 -0.01 -0.00 -0.05 0.02 -0.02 -0.03 0.01 -0.03 0.02 0.05 0.00 0.01 -0.05 0.07 0.10 -0.05 0.06 -0.02 0.02 0.02 -0.07 -0.03 0.03 0.56 0.42 -0.52 -0.04 0.10 0.19 0.03 0.03 -0.05 0.03 0.01 -0.11 0.06 -0.07 0.07 0.12 -0.18 0.13 0.04 0.01 0.14 0.02 0.04 -0.00 0.03 0.08 0.05 0.05 0.02 0.02 0.01 -0.01 0.01 -0.04 -0.02 -0.05 0.03 0.00 0.04 -0.02 -0.00 -0.02 -0.05 0.01 -0.03 -0.03 0.04 -0.00 0.01 -0.04 -0.04 -0.07 -0.02 0.05 -0.04 0.03 0.02 -0.05 0.01 0.03 0.01 -0.00 -0.11 0.04 0.05 -0.05 -0.05 0.05 -0.04 -0.02 0.03 0.01 -0.08 -0.05 0.05 -0.51 -0.43 0.54 -0.04 0.11 0.16 0.01 0.01 -0.09 0.01 -0.00 -0.11 0.08 -0.11 0.10 0.09 -0.10 0.10 0.08 -0.10 0.11 0.01 0.05 0.05 -0.01 0.02 -0.03 0.01 0.05 0.05 0.07 -0.06 -0.01 0.13 -0.03 0.03 0.10 -0.09 -0.01 -0.02 0.01 -0.02 -0.04 0.03 -0.03 -0.03 0.05 -0.01 0.01 -0.02 -0.04 -0.03 0.09 0.10 -0.09 0.17 -0.02 0.04 -0.01 0.09 -0.15 0.05 -0.29 -0.11 -0.04 -0.02 -0.05 -0.10 0.04 0.02 -0.04 -0.06 -0.02 0.06 0.10 0.06 0.18 -0.17 -0.02 0.08 0.23 -0.20 0.02 -0.20 -0.17 0.04 -0.06 -0.04 0.04 -0.07 -0.15 0.20 -0.17 0.02 -0.06 -0.20 0.10 -0.00 -0.03 0.09 -0.04 -0.07 0.09 0.04 0.05 0.19 -0.08 0.21 0.28 -0.11 0.39 0.09 -0.04 0.10 0.02 -0.01 0.01 0.05 -0.02 0.03 0.01 0.00 -0.02 -0.01 0.01 0.04 -0.01 -0.04 -0.01 -0.03 -0.09 0.02 -0.03 -0.01 -0.01 -0.02 -0.03 0.06 0.04 0.01 0.01 0.02 0.02 0.01 -0.03 -0.04 -0.09 -0.03 0.03 -0.03 0.04 -0.02 0.01 -0.18 0.35 0.86 -0.02 -0.03 0.06 -0.03 -0.03 0.04 -0.02 0.00 -0.02 -0.05 0.13 -0.09 -0.01 -0.06 -0.08 -0.00 0.04 0.03 0.00 0.05 0.04 0.01 0.02 0.03 -0.01 -0.01 -0.03 -0.02 -0.00 -0.06 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.06 0.04 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.04 0.03 -0.03 -0.01 0.06 -0.03 -0.06 0.04 -0.04 0.00 0.02 -0.13 0.15 0.09 0.10 0.18 0.10 0.09 0.03 -0.00 -0.01 -0.03 -0.03 -0.02 0.25 0.16 -0.01 0.08 -0.15 -0.36 -0.03 0.02 -0.06 -0.01 0.02 0.02 -0.09 -0.07 0.02 -0.20 0.42 -0.23 -0.06 -0.36 -0.18 -0.12 -0.00 0.04 -0.09 0.07 0.12 -0.10 -0.04 -0.01 0.06 -0.13 -0.12 0.05 -0.16 -0.09 0.06 -0.10 -0.12 0.02 -0.00 0.02 0.02 -0.01 0.03 0.01 0.01 0.01 -0.01 0.05 0.04 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.05 -0.02 -0.05 0.07 0.02 0.03 0.07 0.03 0.02 0.03 -0.02 0.01 0.01 0.02 -0.01 0.01 -0.05 0.09 0.02 0.02 0.07 -0.05 0.01 -0.02 -0.05 0.01 -0.05 -0.06 0.13 -0.02 0.12 -0.54 0.32 -0.07 0.61 0.25 -0.05 0.05 0.03 -0.05 0.07 0.05 -0.04 0.01 -0.01 0.01 -0.10 -0.01 -0.09 -0.19 -0.01 -0.03 0.00 0.04 0.01 -0.02 0.00 -0.00 -0.02 -0.01 0.02 -0.02 -0.00 0.02 -0.05 -0.02 0.27 0.06 0.04 0.18 0.02 0.01 0.26 -0.05 0.11 0.01 -0.02 -0.09 -0.12 0.18 0.11 0.02 0.18 0.10 -0.08 -0.03 0.00 0.28 0.21 -0.03 -0.11 0.30 0.14 -0.12 0.12 0.31 0.03 0.07 -0.02 -0.01 0.13 -0.01 -0.05 -0.06 0.08 -0.01 -0.11 0.10 -0.05 -0.00 0.11 0.16 0.00 -0.14 0.15 -0.03 -0.10 0.11 0.05 -0.11 0.05 -0.09 -0.14 0.03 -0.11 -0.14 0.07 -0.07 -0.10 -0.10 -0.02 -0.00 -0.09 -0.00 -0.02 -0.03 -0.15 0.07 -0.08 0.01 -0.00 0.23 0.06 -0.13 0.18 -0.05 -0.08 0.10 0.08 -0.07 -0.04 0.08 -0.05 0.17 -0.18 -0.11 0.03 -0.18 -0.08 -0.06 -0.01 -0.00 0.23 0.16 -0.18 0.16 -0.31 -0.12 -0.07 0.06 0.09 -0.03 0.11 -0.05 -0.05 0.15 -0.02 0.10 -0.04 -0.00 0.02 0.11 -0.09 0.09 -0.21 -0.08 -0.17 0.12 0.08 -0.20 0.08 0.16 -0.25 0.12 -0.04 0.03 0.04 0.13 0.10 0.06 0.20 0.02 0.01 0.09 -0.09 -0.01 0.01 -0.09 0.02 -0.03 -0.01 -0.14 0.09 -0.09 0.03 0.01 0.01 0.02 0.03 -0.01 0.03 0.02 0.02 -0.01 0.04 -0.12 -0.10 0.08 0.02 0.11 0.07 -0.09 0.06 0.15 -0.04 0.02 0.03 0.01 0.05 0.02 0.04 0.07 0.05 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.09 0.06 -0.16 0.29 0.07 -0.14 0.33 0.32 -0.24 0.24 -0.11 -0.16 0.01 -0.02 -0.03 0.04 0.04 0.02 0.03 -0.04 -0.04 -0.25 -0.23 0.10 -0.22 -0.21 0.11 -0.28 -0.25 0.09 -0.02 0.01 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.02 0.01 -0.24 -0.16 0.03 -0.35 -0.10 -0.04 -0.10 -0.22 -0.02 0.29 -0.06 -0.06 0.04 0.01 -0.03 -0.00 0.07 -0.03 -0.05 -0.10 -0.01 -0.16 -0.15 -0.10 0.10 0.07 0.01 -0.24 -0.40 -0.10 0.28 0.07 -0.05 0.21 0.14 0.02 0.01 -0.00 0.03 -0.02 0.01 0.03 0.04 0.00 0.08 -0.05 0.05 0.06 -0.09 0.04 0.08 0.02 0.16 0.02 -0.06 0.03 0.06 -0.08 0.11 -0.01 -0.04 0.02 0.01 0.02 0.03 0.07 0.10 -0.07 0.01 0.10 0.11 -0.03 -0.12 0.04 -0.07 0.19 0.05 -0.01 0.29 0.02 -0.06 0.12 0.05 -0.07 -0.28 0.13 -0.00 0.01 0.01 0.02 0.04 -0.04 0.09 -0.06 -0.24 -0.06 -0.01 0.02 0.01 -0.01 -0.00 0.14 -0.07 -0.44 0.05 -0.23 -0.04 -0.06 -0.06 -0.06 0.07 -0.00 0.01 -0.06 -0.13 0.05 0.11 0.00 -0.04 0.04 0.01 0.03 0.04 0.01 -0.03 0.07 0.01 0.09 -0.05 0.01 -0.01 -0.18 0.03 -0.23 0.03 -0.01 0.07 0.01 -0.01 -0.01 -0.03 0.22 -0.21 0.12 -0.02 0.22 -0.19 -0.12 0.17 -0.01 0.02 0.00 0.01 0.03 0.01 -0.00 0.01 -0.00 0.14 -0.05 -0.29 0.01 0.01 0.02 -0.24 0.10 -0.07 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.11 -0.21 -0.17 -0.01 -0.00 -0.00 0.01 -0.01 0.02 0.09 -0.06 0.17 0.00 -0.00 0.00 0.02 -0.06 0.03 -0.03 -0.00 0.04 0.00 -0.01 -0.01 0.05 0.10 0.07 0.06 -0.07 -0.04 -0.04 0.01 -0.05 0.42 -0.06 0.69 -0.07 0.06 -0.04 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.12 -0.02 0.22 0.07 0.02 0.17 0.07 -0.12 0.36 -0.02 -0.07 -0.02 0.07 -0.05 -0.01 0.09 -0.04 -0.02 -0.19 -0.06 -0.03 0.09 0.15 0.02 0.07 -0.04 -0.00 -0.19 -0.40 -0.31 -0.00 -0.03 -0.01 -0.03 0.04 0.06 -0.02 0.00 0.01 -0.09 0.06 -0.03 0.05 0.04 -0.07 -0.13 0.11 -0.21 -0.08 0.19 -0.18 -0.07 0.06 -0.16 0.01 0.02 -0.00 -0.10 0.00 -0.12 0.01 0.03 0.02 -0.03 0.01 -0.00 0.18 0.07 0.04 -0.09 0.14 0.04 0.07 -0.19 -0.04 0.02 0.23 -0.23 -0.01 0.14 -0.18 -0.02 0.18 -0.25 0.08 0.01 0.02 -0.04 0.02 -0.00 0.01 -0.02 0.06 -0.20 0.00 0.02 0.02 0.25 -0.20 -0.06 0.10 0.05 -0.22 -0.21 -0.10 0.04 -0.13 -0.07 0.09 -0.10 0.16 -0.04 -0.01 -0.01 0.16 0.19 -0.06 -0.06 0.06 0.06 0.13 -0.06 0.25 0.08 -0.17 0.15 0.08 -0.03 0.19 0.01 0.01 0.01 -0.08 0.06 -0.20 -0.02 -0.05 -0.08 -0.08 0.01 0.03 0.15 0.02 0.12 -0.11 0.01 0.04 0.06 -0.12 -0.13 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.13 -0.05 0.18 0.00 0.01 0.01 -0.28 0.06 -0.01 0.01 -0.00 -0.01 0.00 -0.01 0.02 0.09 -0.23 -0.16 0.01 -0.01 -0.04 0.00 0.01 0.00 -0.09 0.05 -0.20 -0.04 -0.01 0.00 0.40 0.23 -0.02 -0.10 0.16 0.18 -0.01 -0.01 -0.01 0.06 0.13 0.08 0.06 -0.08 -0.05 0.01 -0.01 0.03 0.27 0.36 -0.19 0.09 -0.35 -0.20 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 -0.01 -0.02 0.03 0.17 0.14 -0.17 0.02 -0.01 -0.02 0.17 -0.22 0.24 0.02 0.00 -0.02 -0.00 -0.01 0.01 -0.08 0.32 0.19 0.02 0.04 0.01 -0.01 -0.01 -0.01 0.13 -0.10 0.27 -0.02 -0.01 -0.01 0.48 0.20 -0.02 -0.21 0.00 0.28 -0.01 0.01 -0.01 -0.08 -0.14 -0.11 -0.09 0.12 0.06 -0.02 0.01 0.01 0.03 0.01 0.08 -0.16 -0.01 -0.21 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.02 0.02 0.06 -0.06 0.04 -0.01 -0.01 0.18 0.18 -0.16 -0.01 0.02 0.02 -0.12 0.20 -0.23 0.10 -0.02 -0.01 0.01 -0.14 0.07 0.05 -0.30 -0.15 0.14 0.20 -0.02 -0.01 0.00 -0.02 0.14 -0.01 0.46 0.00 -0.00 -0.01 0.09 0.05 -0.02 -0.07 -0.08 0.06 -0.01 -0.00 -0.02 0.06 0.16 0.09 0.07 -0.12 -0.11 0.02 -0.00 0.04 -0.35 -0.13 -0.27 -0.09 0.12 0.01 -0.06 -0.02 0.02 0.03 0.05 0.02 -0.06 -0.04 0.04 -0.00 0.02 -0.07 0.01 -0.00 -0.02 0.05 0.01 -0.00 -0.07 -0.02 0.03 0.04 -0.01 -0.08 -0.02 -0.00 0.01 0.05 0.09 -0.14 -0.06 -0.10 -0.22 -0.02 0.04 -0.15 -0.02 -0.08 -0.01 -0.12 -0.30 -0.14 0.01 0.01 -0.01 0.01 0.06 0.09 0.02 -0.01 -0.00 -0.02 -0.08 0.03 -0.06 -0.14 0.06 -0.00 -0.00 0.02 0.09 0.19 -0.04 0.18 -0.20 -0.04 0.02 0.01 0.01 -0.27 -0.24 -0.01 -0.08 0.23 0.08 0.05 0.09 0.16 -0.28 0.22 0.16 -0.02 -0.10 -0.22 0.30 -0.06 0.17 0.02 0.01 -0.00 -0.07 -0.03 -0.03 -0.00 -0.07 0.02 0.19 0.21 -0.14 -0.01 0.02 0.02 -0.14 0.20 -0.23 -0.12 0.06 0.01 -0.02 0.17 -0.07 0.06 -0.32 -0.16 -0.17 -0.16 0.06 0.00 0.00 -0.02 0.17 -0.14 0.25 -0.00 0.00 -0.01 0.16 0.05 -0.00 -0.15 -0.13 0.14 0.00 0.00 0.00 0.08 0.16 0.10 0.10 -0.07 0.05 0.03 -0.01 0.04 -0.32 -0.13 -0.25 -0.11 0.12 -0.03 0.07 0.05 -0.05 -0.03 -0.11 -0.04 0.12 0.06 -0.03 -0.05 -0.04 0.08 -0.03 -0.05 0.03 -0.03 -0.07 0.08 -0.06 0.02 0.02 -0.11 -0.09 0.10 -0.00 -0.01 -0.00 0.09 -0.05 0.03 0.04 0.30 -0.14 -0.08 -0.01 0.02 -0.04 0.10 0.06 0.10 0.50 -0.25 -0.00 0.03 0.02 -0.08 0.00 -0.32 0.00 -0.00 -0.00 -0.14 0.04 -0.05 0.02 -0.07 -0.06 -0.01 0.02 -0.02 0.06 0.17 -0.12 0.15 -0.17 -0.11 0.01 0.01 -0.02 0.02 -0.07 0.11 0.01 0.07 0.05 -0.06 0.14 -0.08 -0.01 -0.02 0.26 0.15 -0.13 0.04 -0.10 -0.20 -0.12 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.03 -0.06 -0.02 -0.09 -0.11 0.05 0.01 0.02 0.02 0.03 0.21 -0.27 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.07 -0.19 -0.11 0.00 0.01 -0.01 0.00 0.00 0.02 -0.07 0.04 -0.19 -0.01 -0.02 -0.01 0.16 0.09 -0.02 -0.06 0.01 0.07 0.01 -0.02 -0.03 -0.17 -0.41 0.13 -0.32 0.47 0.33 0.02 0.00 0.00 -0.09 -0.15 0.10 -0.06 0.14 0.04 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 0.06 -0.08 0.02 -0.10 0.01 0.14 0.21 -0.04 0.02 0.01 0.00 -0.18 -0.06 0.13 -0.00 0.02 -0.02 -0.01 0.00 -0.01 0.05 -0.04 -0.05 -0.01 0.03 0.01 0.00 -0.00 -0.03 0.13 -0.01 0.41 0.01 0.02 0.01 -0.30 -0.15 0.03 0.17 0.09 -0.18 0.00 -0.01 -0.02 -0.08 -0.19 0.09 -0.15 0.26 0.24 -0.03 -0.02 0.00 0.19 0.30 -0.20 0.17 -0.29 0.00 0.00 0.02 0.01 -0.02 -0.00 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.27 0.19 -0.04 -0.22 -0.11 0.12 -0.13 -0.30 -0.08 0.00 -0.01 0.00 0.08 0.03 -0.06 -0.00 0.01 0.01 -0.00 -0.16 -0.25 -0.01 0.03 0.03 -0.01 0.01 0.05 0.02 -0.00 -0.01 -0.19 0.44 0.29 -0.01 -0.01 -0.00 0.07 0.05 -0.01 0.03 0.08 0.00 -0.02 -0.01 -0.01 0.05 0.13 -0.20 0.21 -0.02 0.40 -0.00 0.01 0.00 -0.00 0.00 0.01 0.02 -0.00 0.03 0.00 0.01 0.02 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.05 0.04 -0.00 0.04 -0.00 0.11 0.04 -0.19 -0.01 -0.01 0.01 0.23 0.12 -0.22 0.00 0.01 -0.01 -0.01 0.04 0.01 -0.02 0.03 0.03 0.01 0.03 -0.02 -0.01 0.00 0.01 0.10 -0.15 0.01 -0.02 -0.06 0.01 0.12 0.30 -0.12 0.39 0.63 -0.22 0.00 0.00 0.01 -0.00 -0.00 -0.06 0.01 -0.05 -0.08 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.13 -0.02 0.19 -0.02 0.02 0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 0.00 0.02 0.02 0.02 -0.01 -0.17 -0.10 0.01 -0.14 -0.24 0.08 0.08 0.21 0.08 0.00 -0.00 -0.00 -0.11 -0.07 0.11 0.03 0.01 -0.01 -0.04 0.19 -0.10 -0.01 -0.02 0.01 0.03 -0.02 -0.00 -0.02 0.00 0.01 0.12 -0.33 -0.28 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 -0.03 -0.02 -0.02 0.09 0.24 -0.08 0.27 0.01 0.61 0.01 -0.00 -0.01 -0.04 -0.07 0.02 -0.05 0.06 -0.02 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.04 -0.02 0.02 0.01 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.03 -0.00 0.02 0.06 -0.02 -0.10 -0.11 0.08 0.00 0.01 -0.00 -0.10 -0.05 0.09 -0.04 0.27 -0.14 -0.04 -0.02 0.01 0.02 -0.02 -0.03 0.03 0.56 -0.24 0.01 -0.00 -0.01 -0.11 0.21 0.09 0.00 0.02 -0.00 -0.01 -0.10 0.05 -0.13 -0.19 0.07 0.01 0.00 0.00 -0.05 -0.13 0.05 -0.13 0.04 -0.17 0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.06 0.03 -0.08 -0.13 0.07 0.07 0.12 -0.18 -0.20 -0.20 -0.11 0.07 0.22 0.00 0.21 -0.01 0.00 -0.00 0.12 0.02 0.09 -0.01 0.09 -0.01 0.04 -0.27 -0.39 0.01 0.02 -0.01 -0.46 -0.26 0.46 -0.01 -0.00 0.00 0.01 -0.10 -0.01 0.03 -0.07 -0.05 -0.00 0.02 -0.00 -0.00 0.01 0.03 -0.04 -0.00 -0.14 0.00 -0.02 0.01 -0.02 0.07 -0.04 0.13 0.17 -0.08 0.01 -0.01 -0.01 0.01 -0.02 0.14 -0.07 0.06 -0.02 0.03 0.02 0.00 -0.24 -0.14 -0.13 -0.08 0.12 -0.05 -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 -0.01 0.01 -0.10 0.17 -0.30 0.21 -0.19 -0.10 -0.11 0.21 0.49 -0.00 0.00 -0.02 -0.11 -0.12 0.18 -0.01 -0.01 0.00 0.03 -0.04 0.15 -0.04 0.01 0.04 0.00 0.04 -0.02 0.01 -0.02 -0.02 -0.08 0.20 0.18 -0.01 -0.02 0.00 0.07 0.11 -0.04 0.12 0.21 -0.05 -0.01 0.00 -0.01 0.06 0.14 0.31 0.01 -0.01 -0.00 0.02 0.01 -0.03 -0.06 -0.21 0.20 -0.05 0.16 0.04 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.31 0.34 -0.22 0.28 0.11 -0.07 0.17 0.35 0.01 0.01 0.01 -0.22 -0.03 0.12 0.03 -0.01 -0.00 -0.08 0.26 -0.15 0.07 -0.12 -0.09 -0.02 -0.16 0.08 0.01 -0.01 -0.04 -0.04 0.14 0.19 -0.00 -0.01 0.00 0.02 0.05 -0.02 0.05 0.08 -0.03 0.01 0.00 0.01 -0.07 -0.17 -0.33 -0.06 0.01 -0.12 0.01 0.00 -0.02 -0.05 -0.12 0.09 -0.05 0.09 -0.01 0.00 0.05 0.07 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.33 -0.26 0.07 0.18 -0.05 -0.13 -0.03 -0.31 -0.25 -0.00 -0.01 -0.01 0.13 -0.01 -0.03 0.03 -0.00 -0.02 -0.07 0.43 0.26 -0.06 0.10 0.08 -0.03 -0.18 0.07 0.03 0.01 -0.00 -0.09 0.23 0.12 0.00 0.00 0.00 0.01 -0.00 0.00 -0.04 -0.06 0.01 -0.01 -0.01 -0.02 0.06 0.15 0.36 0.03 0.01 0.08 -0.00 0.00 0.01 0.01 0.05 -0.05 0.03 -0.04 0.01 0.03 0.07 0.11 0.00 -0.02 -0.02 -0.01 -0.01 -0.00 -0.02 -0.00 -0.04 0.01 0.02 0.01 0.26 0.28 -0.15 0.07 0.10 -0.04 0.05 0.14 0.03 0.00 -0.00 0.00 0.06 0.04 -0.07 -0.03 -0.07 -0.01 0.16 -0.56 0.06 0.00 0.01 0.00 0.03 0.20 0.01 -0.02 -0.00 0.02 0.08 -0.29 -0.28 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.04 -0.10 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.05 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.04 0.04 -0.01 -0.10 -0.02 -0.14 -0.05 0.23 0.31 0.02 -0.05 -0.06 0.05 0.01 -0.05 -0.04 -0.02 -0.07 0.01 0.02 -0.02 0.09 -0.28 0.40 0.03 0.50 -0.09 -0.01 0.05 0.09 -0.01 -0.01 -0.01 0.07 0.00 -0.03 -0.04 -0.04 0.01 0.09 -0.15 0.30 -0.03 0.04 0.04 0.08 0.34 -0.13 0.00 -0.00 -0.02 0.01 0.03 0.09 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 0.06 0.16 0.18 0.09 0.05 0.33 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.03 -0.01 0.05 -0.06 -0.02 -0.04 -0.00 0.00 0.01 0.03 0.02 -0.01 0.02 0.00 0.02 -0.00 -0.00 0.02 0.33 0.05 0.20 -0.18 0.20 0.07 0.02 0.15 0.10 -0.01 -0.01 -0.02 0.12 -0.02 -0.03 0.01 0.06 -0.02 -0.03 -0.19 -0.33 -0.06 0.07 0.07 -0.10 -0.28 0.14 -0.02 -0.00 -0.01 0.05 -0.11 -0.02 -0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.01 -0.00 0.02 -0.02 -0.03 0.09 0.15 0.61 -0.07 0.06 -0.07 -0.01 -0.00 -0.00 0.02 0.00 0.03 0.04 -0.01 0.05 0.10 -0.04 0.04 -0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.02 0.00 -0.02 0.03 -0.01 -0.00 -0.05 0.06 -0.12 0.29 0.27 -0.22 0.02 0.04 0.01 0.00 0.01 0.01 -0.09 0.01 0.03 -0.05 0.11 -0.06 0.09 -0.21 0.52 0.04 -0.06 -0.05 -0.10 -0.05 0.04 -0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 -0.00 0.00 0.04 0.02 -0.00 0.05 0.05 -0.04 -0.04 -0.01 0.01 -0.05 -0.04 -0.50 0.11 -0.05 0.16 0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.01 0.02 -0.01 0.19 -0.19 0.13 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.13 -0.07 0.13 0.00 -0.01 0.00 0.02 -0.04 0.02 0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.00 0.05 -0.07 0.01 -0.01 0.01 -0.03 0.19 0.06 -0.01 -0.19 -0.16 0.14 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 -0.00 0.00 0.01 -0.02 0.00 -0.03 -0.03 -0.03 0.00 0.53 0.01 0.73 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.10 0.10 -0.07 0.23 0.32 -0.15 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 -0.02 0.01 0.16 -0.28 0.36 0.01 -0.01 -0.01 -0.12 -0.56 0.24 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.01 0.03 0.05 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.17 0.07 -0.01 0.19 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.06 -0.00 -0.08 0.06 0.22 -0.18 -0.00 -0.01 0.01 -0.07 -0.05 0.04 0.01 -0.01 0.02 0.00 0.01 -0.00 -0.04 -0.07 0.04 -0.10 -0.13 0.07 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.08 0.03 -0.05 0.10 -0.11 0.00 -0.01 -0.00 0.21 0.79 -0.34 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.04 0.04 -0.03 0.01 0.01 0.00 -0.00 -0.03 0.04 -0.03 -0.01 -0.10 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 0.30 0.12 -0.05 -0.02 -0.00 0.01 -0.09 -0.03 0.03 -0.03 -0.01 -0.01 0.00 -0.07 0.03 0.08 0.34 -0.40 0.06 0.60 -0.07 0.03 0.02 -0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.16 0.48 -0.20 -0.00 0.02 0.01 0.04 0.10 -0.05 -0.00 -0.00 0.01 -0.01 -0.02 -0.07 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.02 -0.00 0.03 0.08 -0.01 -0.01 0.05 0.11 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.02 -0.01 0.01 0.03 -0.03 -0.01 -0.01 -0.01 -0.04 0.04 -0.00 0.51 -0.24 0.28 0.00 -0.00 0.00 -0.02 0.04 -0.01 0.07 -0.46 -0.22 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.03 -0.03 0.02 0.01 -0.04 -0.04 -0.00 0.02 -0.01 -0.11 -0.18 0.08 0.18 -0.14 0.04 -0.00 0.03 0.00 -0.14 -0.19 0.12 0.17 -0.33 -0.12 -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 -0.00 0.02 -0.00 -0.01 -0.02 0.06 0.07 -0.03 -0.02 0.02 -0.00 0.25 -0.14 0.16 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.23 -0.11 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.06 0.07 -0.03 0.02 -0.02 -0.01 -0.15 0.09 -0.07 -0.09 0.12 0.19 -0.00 0.01 -0.01 -0.07 -0.12 0.05 0.11 -0.09 0.02 -0.00 -0.05 -0.00 0.28 0.36 -0.19 -0.26 0.55 0.23 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 -0.00 0.04 0.01 -0.03 -0.21 -0.25 0.11 0.00 -0.00 0.00 -0.05 0.03 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 0.04 0.02 0.00 0.01 -0.00 -0.00 0.03 -0.01 0.20 -0.22 0.15 0.05 -0.03 -0.02 -0.49 0.19 -0.18 -0.25 0.29 0.50 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.03 -0.02 0.00 0.00 0.01 0.00 -0.07 -0.09 0.05 0.07 -0.14 -0.07 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.10 -0.03 -0.03 0.00 -0.02 0.05 -0.04 -0.07 0.01 -0.02 0.02 -0.00 0.26 -0.11 0.13 -0.00 0.00 -0.00 0.03 -0.08 -0.02 0.03 -0.21 -0.10 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.04 -0.04 0.04 0.00 -0.00 -0.00 -0.03 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.05 0.02 0.26 0.56 -0.26 -0.47 0.37 -0.09 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.02 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 -0.01 0.04 -0.02 0.01 -0.07 -0.03 0.05 0.37 0.44 -0.19 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 0.00 -0.00 0.02 0.01 0.09 -0.00 0.03 0.01 -0.00 -0.01 -0.00 0.00 -0.05 0.02 -0.35 0.40 -0.25 0.02 -0.01 -0.01 -0.24 0.09 -0.09 -0.15 0.12 0.27 0.00 -0.01 0.00 0.03 0.06 -0.02 -0.06 0.05 -0.02 -0.01 0.01 0.00 -0.08 -0.10 0.05 0.13 -0.19 -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 -0.02 -0.03 0.67 0.21 0.26 0.08 -0.30 -0.07 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.41 0.36 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.06 -0.10 -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 0.03 0.07 -0.06 -0.07 0.04 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.03 0.07 -0.10 0.25 0.67 -0.10 -0.38 0.05 0.07 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.11 -0.05 -0.51 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.01 -0.00 -0.05 0.05 -0.03 -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 0.04 -0.12 0.02 -0.00 0.06 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.04 -0.02 -0.06 -0.06 0.10 0.10 0.49 0.09 0.81 -0.02 0.02 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.21 0.05 -0.05 0.00 -0.01 0.00 0.01 0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.05 0.03 0.01 -0.04 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.02 0.04 0.27 -0.42 -0.34 -0.04 -0.01 -0.08 0.03 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.75 0.18 -0.11 -0.00 0.00 -0.00 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.02 -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 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.34 0.53 0.44 -0.14 -0.02 -0.25 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.56 0.12 -0.09 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 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 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 -0.06 0.03 -0.03 -0.00 -0.01 -0.00 0.01 0.09 0.06 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.02 0.03 0.00 -0.00 -0.00 -0.04 0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.03 0.03 -0.05 0.04 0.03 0.69 0.50 -0.50 -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 -0.03 0.01 -0.06 -0.07 0.04 -0.04 -0.00 0.02 0.01 -0.02 -0.24 -0.16 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.01 0.03 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 -0.00 -0.05 0.03 -0.00 0.86 -0.37 -0.01 -0.07 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.03 -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 0.02 0.02 -0.00 0.00 -0.01 0.25 -0.14 0.12 -0.00 -0.05 -0.03 0.10 0.71 0.51 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.00 -0.08 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.28 -0.12 -0.00 -0.05 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 -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 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.03 0.00 0.00 0.01 0.73 -0.42 0.35 -0.00 0.02 0.01 -0.04 -0.25 -0.18 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.00 0.04 0.00 -0.00 0.00 -0.03 0.03 -0.03 -0.21 -0.11 0.04 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.08 0.05 -0.05 -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 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 0.00 -0.00 -0.00 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 0.02 0.01 -0.00 -0.30 -0.20 0.08 -0.04 0.02 -0.02 -0.00 -0.05 -0.13 0.70 -0.25 0.52 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.06 -0.04 0.04 -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 -0.02 -0.01 -0.00 0.00 -0.01 0.15 -0.11 0.09 -0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.05 -0.02 0.01 0.70 0.46 -0.19 -0.02 0.01 -0.01 0.00 -0.03 -0.07 0.28 -0.10 0.21 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.18 -0.19 0.09 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 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 0.01 -0.00 0.03 0.04 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.00 0.20 0.13 -0.06 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.08 -0.03 0.06 -0.04 -0.04 0.02 0.07 -0.05 0.01 0.62 0.65 -0.32 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.06 -0.15 0.40 0.89 0.12 -0.05 0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 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 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.01 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 -0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.03 -0.61 0.66 0.43 -0.02 -0.05 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.06 0.01 -0.01 -0.01 -0.00 0.00 0.05 -0.01 0.04 0.95 -0.19 0.23 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 0.00 -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 -0.05 0.00 -0.04 -0.01 0.11 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.76 -0.13 0.61 -0.07 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 0.01 -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 0.03 -0.03 -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 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 2133.93444 3348.56405 3910.99766 0.99898 -0.04135 0.01818 0.04132 0.99914 0.00197 -0.01824 -0.00122 0.99983 asymmetric 1 0.04059 0.02587 0.02215 0.84573 0.53896 0.46145 500538.2 56.46 69.86 78.33 93.40 99.18 107.67 125.60 148.72 198.52 225.01 247.05 255.57 269.69 274.62 298.46 335.55 364.49 391.78 437.10 478.06 499.54 523.20 542.51 586.20 621.88 648.10 699.92 704.39 710.96 748.73 778.19 788.56 920.06 966.20 976.38 1055.03 1078.38 1099.00 1248.77 1269.18 1318.52 1356.23 1393.77 1461.10 1515.45 1558.82 1774.98 2124.25 2350.77 2382.45 2426.70 2430.19 2470.48 2601.23 2611.54 3404.71 3887.51 4204.25 4605.13 4966.95 5100.29 5186.16 5269.50 5322.24 5344.23 5531.85 5568.35 5605.95 5607.92 0.190645 0.210551 0.211495 0.142675 -859.840616 -859.820711 -859.819766 -859.888586 132.123 68.361 144.843 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.703 130.345 62.400 71.446 1 0.594 1.981 5.297 2 0.595 1.978 4.876 3 0.596 1.976 4.649 4 0.597 1.971 4.302 5 0.598 1.969 4.184 6 0.599 1.966 4.022 7 0.601 1.958 3.720 8 0.605 1.947 3.390 9 0.614 1.915 2.832 10 0.620 1.896 2.593 11 0.626 1.877 2.417 12 0.628 1.870 2.353 13 0.632 1.857 2.253 14 0.634 1.852 2.219 15 0.641 1.829 2.066 16 0.654 1.790 1.854 17 0.665 1.757 1.707 18 0.675 1.724 1.582 19 0.695 1.667 1.396 20 0.714 1.611 1.249 21 0.725 1.581 1.179 22 0.737 1.547 1.106 23 0.748 1.519 1.051 24 0.772 1.454 0.936 25 0.793 1.400 0.851 26 0.809 1.360 0.794 27 0.842 1.280 0.693 28 0.845 1.273 0.685 29 0.850 1.263 0.673 30 0.875 1.205 0.609 31 0.896 1.160 0.563 32 0.903 1.144 0.548 0.236623e-65 -65.625944 -151.109320 0.116027e+23 22.064559 50.805525 0.117659e-79 -79.929373 -184.044183 1 0.527280e+01 0.722042 1.662562 2 0.425835e+01 0.629241 1.448881 3 0.379560e+01 0.579281 1.333843 4 0.317920e+01 0.502318 1.156631 5 0.299235e+01 0.476012 1.096058 6 0.275420e+01 0.439996 1.013127 7 0.235638e+01 0.372245 0.857127 8 0.198408e+01 0.297560 0.685158 9 0.147447e+01 0.168636 0.388299 10 0.129414e+01 0.111982 0.257849 11 0.117297e+01 0.069288 0.159541 12 0.113165e+01 0.053713 0.123679 13 0.106872e+01 0.028865 0.066464 14 0.104823e+01 0.020458 0.047106 15 0.958423e+00 -0.018443 -0.042466 16 0.843337e+00 -0.073999 -0.170388 17 0.769185e+00 -0.113969 -0.262424 18 0.708906e+00 -0.149411 -0.344032 19 0.624652e+00 -0.204362 -0.470561 20 0.561552e+00 -0.250610 -0.577051 21 0.532353e+00 -0.273800 -0.630449 22 0.502814e+00 -0.298593 -0.687536 23 0.480486e+00 -0.318319 -0.732956 24 0.435069e+00 -0.361441 -0.832250 25 0.402420e+00 -0.395321 -0.910260 26 0.380564e+00 -0.419572 -0.966101 27 0.341881e+00 -0.466125 -1.073293 28 0.338796e+00 -0.470062 -1.082357 29 0.334327e+00 -0.475828 -1.095635 30 0.310062e+00 -0.508552 -1.170984 31 0.292684e+00 -0.533602 -1.228663 32 0.286861e+00 -0.542328 -1.248757 0.576939e+08 7.761130 17.870662 1 0.579646e+01 0.763163 1.757247 2 0.478760e+01 0.680118 1.566029 3 0.432839e+01 0.636327 1.465196 4 0.371828e+01 0.570342 1.313262 5 0.353383e+01 0.548246 1.262383 6 0.329922e+01 0.518411 1.193685 7 0.290884e+01 0.463720 1.067756 8 0.254612e+01 0.405878 0.934569 9 0.205694e+01 0.313222 0.721219 10 0.188737e+01 0.275858 0.635186 11 0.177509e+01 0.249221 0.573853 12 0.173719e+01 0.239847 0.552268 13 0.167990e+01 0.225284 0.518735 14 0.166137e+01 0.220468 0.507646 15 0.158101e+01 0.198934 0.458062 16 0.148042e+01 0.170384 0.392324 17 0.141741e+01 0.151496 0.348833 18 0.136750e+01 0.135926 0.312981 19 0.130012e+01 0.113983 0.262456 20 0.125189e+01 0.097567 0.224655 21 0.123034e+01 0.090026 0.207292 22 0.120910e+01 0.082462 0.189876 23 0.119345e+01 0.076803 0.176845 24 0.116279e+01 0.065500 0.150819 25 0.114183e+01 0.057600 0.132629 26 0.112835e+01 0.052445 0.120760 27 0.110571e+01 0.043641 0.100486 28 0.110397e+01 0.042958 0.098915 29 0.110148e+01 0.041975 0.096652 30 0.108834e+01 0.036763 0.084649 31 0.107936e+01 0.033168 0.076373 32 0.107645e+01 0.031992 0.073664 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.189238e+07 6.277009 14.453348 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5872 0.6810 0.2664 4.6451 -56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114 9.2610 -6.1812 -3.0797 -13.6843 7.4217 0.4114 -67.7391 12.1952 -21.6539 -1.5783 0.7318 2.1516 -11.3665 13.0185 11.1625 -9.9239 -1268.6394 -990.3998 -562.0281 -153.2902 123.4670 -37.7516 17.0163 31.2219 -3.5751 -359.5084 -293.3911 -237.3751 28.5508 -24.6256 -14.1704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0312613 2.76E-9 1.638E-5 0.1906449 0.2105507 -859.8207107 -859.8197665 -859.8885862 0.9346661,-5.0375392,4.1028731,-8.8295677,-7.7488217,3.374415 C01 [X(B1F3H14O7)] 1.6803207 -0.2278234 -0.681557 -0.9757787 0.0242965 0.0242148 0.031107 -0.8162613 0.1333302 0.0580235 0.1485816 -1.0467683 0.5195513 -0.3694784 0.1335334 -0.3760383 0.9411613 -0.1570078 0.1454166 -0.1632129 0.3213473 0.2448648 0.0208563 0.0023472 0.0232943 0.3134681 0.0079793 -0.0624008 -0.0299282 1.3952513 0.3928168 -0.1183336 -0.1311835 -0.0896048 0.3488605 0.1432561 -0.1288951 0.1676886 0.5233122 -0.7849188 0.0258638 0.0369986 -0.0297154 -0.7493196 0.1603762 0.0166529 0.1332043 -0.6336681 0.2783959 0.0400295 0.0057811 0.0729919 0.5910212 -0.2795034 0.0018483 -0.2757503 0.4572437 -0.9220263 -0.1252557 0.0298522 -0.1148764 -1.108203 -0.2339638 -0.0138182 -0.2244798 -0.7166371 1.1073935 0.3725544 -0.1525933 0.3527167 0.4561249 -0.0318751 -0.1455023 -0.0358596 0.2875707 0.2972477 0.0529862 0.0486323 0.0874256 0.2777572 -0.0643293 0.0378372 -0.0198739 0.262828 0.2753361 -0.0339095 0.0268467 -0.0753821 0.3084228 0.020384 0.0186622 -0.0056614 0.3085842 -0.7887708 0.1947427 0.0149868 0.2174215 -0.8468219 0.0533792 0.015867 0.0310593 -0.6881984 0.5312579 0.052839 0.0534643 0.0533094 0.2747625 -0.0171276 0.0357389 -0.0346562 0.3258036 -0.8005627 -0.1551875 0.0394976 -0.149353 -0.6465625 -0.1062863 0.034392 -0.128979 -0.6151315 0.2572881 0.0284464 -0.0284429 0.0248588 0.3314123 0.0803122 0.0074433 0.050874 0.3151397 0.3179847 -0.0498364 -0.0957188 -0.0461124 0.4223242 0.102463 -0.1453031 0.152646 0.4424518 -0.7995932 0.0635442 0.0979284 0.0662713 -0.567296 -0.0055592 0.131469 0.0528707 -1.0933318 0.7232467 -0.2178193 -0.2308653 -0.2069049 0.3720083 0.0572326 -0.1802636 0.0449478 0.3614252 0.4222306 0.1107084 -0.0449453 0.0999612 0.3688862 -0.1149215 -0.0393786 -0.1034413 0.3462648 -0.9355942 -0.1143029 0.0433527 -0.1582811 -0.6625367 0.0113104 0.0388351 0.0052187 -0.8068208 0.3046387 -0.0222876 -0.0048424 0.038184 0.2076202 0.0010593 0.001283 -0.0051381 0.3135516 0.9535432 0.2630902 0.0585942 0.2474764 0.3094561 0.0392953 0.0833686 0.0541169 0.2925735 1.9874911 -0.0242936 -0.1170048 -0.0229716 1.8866102 0.1226897 -0.0489535 0.0549969 1.6897431 -0.9135946 0.2684233 -0.0715268 0.2906642 -0.8267864 0.0239243 -0.1177717 0.0498382 -0.6190766 -1.0628272 -0.237471 0.0396648 -0.2650821 -0.5924415 -0.0214708 0.0033248 -0.0206613 -0.4434091 -0.6296206 -0.0502054 0.2214279 -0.0713604 -0.5936672 0.0750529 0.2521243 0.1015991 -0.9800491 79.6298563|-0.8117973|72.493835|-4.952782|0.3462865|72.2795022 -0.000023910 0.000021545 -0.000033045 0.000015756 -0.000024970 -0.000001711 0.000003567 0.000004246 0.000032652 0.000002787 0.000005468 -0.000015189 -0.000000173 0.000008325 -0.000034686 -0.000009629 0.000010934 0.000023501 0.000038729 0.000032760 0.000001666 -0.000015820 -0.000012150 0.000007581 0.000009315 -0.000006350 0.000011824 -0.000008754 -0.000006300 0.000001873 -0.000016267 0.000009433 0.000010541 0.000008422 -0.000001021 0.000003199 0.000021809 0.000013293 0.000024625 0.000009965 0.000000866 -0.000002785 -0.000011872 -0.000011037 -0.000008907 0.000001487 -0.000035159 0.000000171 -0.000003215 -0.000005952 -0.000002710 -0.000003041 0.000018605 0.000003202 0.000001954 0.000005556 -0.000025443 -0.000007326 0.000001033 0.000006691 -0.000005554 -0.000015283 -0.000003473 -0.000022257 -0.000022597 -0.000051700 0.000000230 0.000001913 0.000016508 0.000019313 0.000004302 0.000005421 -0.000005515 0.000002540 0.000030192 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF39 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 51 819.4826011704 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) -0.0266205230 0.000000 1.020581 0.000000 1.046841 1.652905 0.000000 3.129733 2.177859 3.290008 0.000000 4.146474 3.904922 3.388790 3.438015 0.000000 4.223540 3.761530 3.636368 2.773039 0.978648 0.000000 2.522529 2.844874 2.855597 4.197255 5.619407 5.540629 0.000000 1.025259 1.604593 1.626919 3.507941 4.770247 4.786361 1.522849 0.000000 5.078600 4.863684 4.275599 4.281932 0.960706 1.566165 6.502275 5.696771 0.000000 3.253937 3.618257 3.693016 5.015881 6.575639 6.496741 0.960172 2.231098 7.457376 0.000000 2.568582 1.567938 3.015945 0.976701 4.081369 3.562848 3.574380 2.851158 4.990358 4.312638 0.000000 2.850517 2.013079 3.296888 1.543464 4.551290 4.001040 3.070039 2.781268 5.448608 3.753913 0.972873 0.000000 5.112839 4.588169 4.846622 3.373732 4.282532 3.626621 4.655673 4.946523 4.781858 5.401616 3.852948 3.362094 0.000000 5.075782 4.728035 4.656089 3.869927 4.124531 3.658774 4.509332 4.866577 4.571736 5.267442 4.298720 3.832009 0.964874 0.000000 4.667859 4.146435 4.566556 3.166545 4.692071 4.068080 3.922897 4.364670 5.328064 4.600081 3.411679 2.732522 0.973935 1.513747 0.000000 2.506063 2.928190 1.471851 3.904749 2.704912 3.198121 3.600689 2.833923 3.422928 4.471925 3.947796 4.142213 4.597955 4.167660 4.564836 0.000000 3.018506 3.167078 2.043715 3.631179 1.733871 2.326740 4.323522 3.506573 2.444024 5.244195 3.905772 4.216303 4.362892 3.991351 4.507909 0.983808 0.000000 2.808515 3.156254 1.932547 3.948477 3.107576 3.419641 3.153406 2.810076 3.797589 4.024223 3.985620 3.952196 3.979229 3.444836 3.911937 0.971846 1.566533 0.000000 4.517370 3.749467 4.275691 1.880325 2.756266 1.798679 5.384099 4.884427 3.298445 6.272874 2.830929 3.076700 2.656071 3.154263 3.024384 4.247227 3.633245 4.193917 0.000000 5.370771 4.537430 5.188775 2.483787 3.432064 2.456331 6.241689 5.756203 3.807449 7.101141 3.436908 3.696395 3.145352 3.770690 3.579184 5.185788 4.524489 5.149553 0.962592 0.000000 4.673175 3.977276 4.404519 2.279027 3.181081 2.316697 5.059556 4.840809 3.703398 5.920063 3.080109 3.012285 1.668311 2.231614 2.149771 4.264661 3.767149 3.984366 0.996696 1.575324 0.000000 3.374572 3.398517 3.439147 3.997135 5.367904 5.149095 1.457187 2.579440 6.176127 2.027470 3.627857 2.906167 3.446148 3.265450 2.698563 3.758496 4.289971 3.032761 4.776257 5.594929 4.219080 0.000000 3.623862 3.222453 3.856378 3.121443 5.276947 4.809171 2.380411 3.053665 6.101910 2.932183 2.802161 1.891086 2.764960 3.012047 1.842003 4.343504 4.619463 3.750046 3.961097 4.639902 3.406223 1.460209 0.000000 4.660308 4.741595 4.725048 5.257310 6.578408 6.354706 2.354736 3.770308 7.323538 2.400468 4.894473 4.075257 4.076785 3.825261 3.325096 4.914085 5.482746 4.089996 5.897321 6.654660 5.205928 1.375971 2.313714 0.000000 3.411397 3.501270 3.039084 3.922007 4.338809 4.245638 2.347187 2.907937 5.049520 3.118265 3.845025 3.350826 2.957782 2.455736 2.588355 2.799695 3.234671 1.908373 4.241541 5.129760 3.666431 1.431130 2.295547 2.323282 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:.0052,-2.2648,1.004;-.3959,-1.4939,1.5392;-.4556,-2.2378,.0644;-1.4842,.3778,1.7744;-3.2833,-.6758,-.9592;-3.1807,.1238,-.4044;2.1626,-1.1337,.3485;.9604,-1.9462,.8107;-4.0271,-.5287,-1.5492;3.0829,-1.305,.5623;-.7316,-.0999,2.1736;.05,.4286,1.9363;-.5038,2.5625,-.6022;-.3301,2.1594,-1.4614;.2588,2.2704,-.0714;-.9286,-1.962,-1.3018;-1.8175,-1.5406,-1.2906;-.3055,-1.2822,-1.6087;-2.5574,1.4388,.6527;-3.1318,2.0942,1.0614;-1.853,1.9381,.1547;1.9653,.1864,-.236;1.3856,1.0774,.7652;3.1376,.7323,-.7061;.9765,.0893,-1.266; 0.8457341 0.5389597 0.4614529 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= 1.72D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031261323313 -860.031261323 1 8.574073131884e+02 -3.679010448789e+03 1.142115893630e+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. PT44.300S Tue Apr 25 00:36:36 2023 -24.65186 -24.64879 -24.63390 -19.19137 -19.16603 -19.15197 -19.15102 -19.15022 -19.14787 -19.13787 -6.86070 -1.20034 -1.15794 -1.15490 -1.10065 -1.05973 -1.04581 -1.04033 -1.03484 -1.03133 -1.02216 -0.59328 -0.59081 -0.58709 -0.58157 -0.56968 -0.56351 -0.56030 -0.55530 -0.52780 -0.50396 -0.50074 -0.46573 -0.46215 -0.44565 -0.43204 -0.42894 -0.42506 -0.41403 -0.40813 -0.39684 -0.39300 -0.38997 -0.37059 -0.36375 -0.36245 -0.34783 -0.34742 -0.34629 -0.34554 -0.33515 -0.02323 0.00255 0.02065 0.02319 0.04232 0.04579 0.06881 0.08781 0.09268 0.09718 0.10512 0.11187 0.11651 0.12445 0.13598 0.14223 0.14744 0.15230 0.15714 0.16439 0.17038 0.18663 0.18984 0.19469 0.19704 0.20102 0.20876 0.21748 0.22440 0.22920 0.23238 0.23330 0.23821 0.24736 0.25502 0.25818 0.26340 0.26404 0.27420 0.28294 0.28693 0.29246 0.30015 0.30798 0.31877 0.32659 0.33214 0.33941 0.35186 0.37179 0.37715 0.38524 0.39349 0.40488 0.41109 0.43143 0.44042 0.44794 0.47139 0.47644 0.48454 0.49264 0.50538 0.51086 0.52332 0.52636 0.53104 0.53800 0.55892 0.56175 0.57195 0.59520 0.60633 0.60885 0.62219 0.63733 0.65382 0.65616 0.67084 0.76897 0.91178 0.93156 0.93445 0.94621 0.95132 0.96403 0.96897 0.97538 0.98475 0.99550 1.00225 1.01674 1.01794 1.03020 1.04091 1.05311 1.05975 1.06787 1.07324 1.08208 1.09011 1.11842 1.19040 1.20265 1.23977 1.24920 1.26319 1.26768 1.28546 1.29137 1.30041 1.31854 1.32672 1.33986 1.34741 1.35796 1.36258 1.38117 1.39030 1.40323 1.40981 1.43088 1.43871 1.45318 1.45942 1.46939 1.47579 1.48495 1.50314 1.51732 1.52164 1.53056 1.54336 1.56145 1.57134 1.58853 1.61353 1.62872 1.63842 1.64448 1.69840 1.70237 1.71386 1.74799 1.75547 1.78439 1.79214 1.80585 1.87701 1.99318 1.99691 2.00651 2.03184 2.03912 2.05555 2.07495 2.14406 2.15791 2.19716 2.20738 2.22175 2.26080 2.27039 2.30151 2.30698 2.34203 2.36302 2.38120 2.41498 2.43802 2.46218 2.52111 2.57298 2.57935 2.61103 2.64473 2.67090 2.68138 2.72806 2.73850 2.78006 2.81212 2.83072 2.90299 3.02452 3.04468 3.08426 3.10225 3.10733 3.11042 3.12268 3.13079 3.13793 3.14790 3.15238 3.15974 3.21996 3.26466 3.28297 3.28932 3.29819 3.32165 3.32384 3.33458 3.48435 3.51897 3.63185 3.66045 3.69491 3.70530 3.72762 3.78084 3.80316 3.80760 3.82417 3.83872 3.84071 3.85432 3.86892 3.87305 3.87561 3.87687 3.88875 3.90236 3.90583 3.92583 3.94037 3.98762 4.09145 4.22528 4.23108 4.35818 4.63785 4.67364 4.93647 4.95998 4.98690 4.99579 5.00304 5.01027 5.17033 5.25641 5.33759 5.36960 5.38749 5.41486 5.43549 5.54877 5.58681 5.62953 5.63517 5.65235 5.66626 5.69047 5.72305 6.31910 6.34851 6.38816 6.43371 6.44594 6.46206 6.53504 6.60872 6.65003 14.54519 49.84922 49.87598 49.88658 49.89417 49.90729 49.92597 49.94915 66.84325 66.84520 66.85280 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 -0.626839 0.440802 0.448377 0.371805 -0.689342 0.381504 -0.829339 0.466819 0.295803 0.326858 -0.615979 0.291314 -0.536540 0.263456 0.285583 -0.623839 0.424931 0.287082 -0.765296 0.311327 0.429595 0.939558 -0.479126 -0.322670 -0.475844 -0.00000 -4.5872 0.6810 0.2664 4.6451 -56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114 9.2610 -6.1812 -3.0797 -13.6843 7.4217 0.4114 -67.7391 12.1951 -21.6539 -1.5783 0.7317 2.1516 -11.3665 13.0185 11.1624 -9.9239 -1268.6392 -990.3999 -562.0281 -153.2902 123.4671 -37.7516 17.0163 31.2220 -3.5751 -359.5084 -293.3910 -237.3751 28.5507 -24.6256 -14.1703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312613 RMSD=3.562e-09 Dipole=1.6803211,-0.2278238,-0.6815578 Quadrupole=0.934668,-5.0375407,4.1028727,-8.8295709,-7.7488224,3.3744132 PG=C01 [X(B1F3H14O7)] 0 0.3868583438 2.2072756442 1.0964529598 0 0.9699260362 1.4099162393 1.3530370027 0 0.41083276 2.2613574396 0.0512852365 0 2.0430547903 -0.4450832207 0.9651670083 0 2.5372596613 0.8527669988 -2.1798751566 0 2.6710738725 0.0122263992 -1.6968260741 0 -1.8545574909 1.0716250704 1.3189508239 0 -0.563539362 1.8789966687 1.2967829764 0 2.9639015868 0.7687301039 -3.036537831 0 -2.59905221 1.2027655572 1.9109475305 0 1.5307614961 -0.0176620535 1.6784779676 0 0.7179568516 -0.5474913084 1.7499658307 0 0.1406130949 -2.4742462764 -0.94409526 0 -0.3744959268 -2.0138192819 -1.6176325344 0 -0.3269162629 -2.2418817215 -0.1219202725 0 0.265224233 2.0989219933 -1.4043101001 0 1.0738461529 1.7010596352 -1.7989175673 0 -0.4339535614 1.4274967572 -1.4737552339 0 2.5391889805 -1.3926020271 -0.5813391042 0 3.2273393539 -2.0610912793 -0.5028886515 0 1.6873690916 -1.8721936416 -0.7757548548 0 -1.9300666755 -0.1965178077 0.6051536271 0 -0.9903139718 -1.1431265245 1.1992966556 0 -3.1953426043 -0.7367346855 0.6283634929 0 -1.4637696475 0.0016363177 -0.7332909981 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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF39 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 51 819.4826011704 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) -0.0266205230 0.000000 1.020581 0.000000 1.046841 1.652905 0.000000 3.129733 2.177859 3.290008 0.000000 4.146474 3.904922 3.388790 3.438015 0.000000 4.223540 3.761530 3.636368 2.773039 0.978648 0.000000 2.522529 2.844874 2.855597 4.197255 5.619407 5.540629 0.000000 1.025259 1.604593 1.626919 3.507941 4.770247 4.786361 1.522849 0.000000 5.078600 4.863684 4.275599 4.281932 0.960706 1.566165 6.502275 5.696771 0.000000 3.253937 3.618257 3.693016 5.015881 6.575639 6.496741 0.960172 2.231098 7.457376 0.000000 2.568582 1.567938 3.015945 0.976701 4.081369 3.562848 3.574380 2.851158 4.990358 4.312638 0.000000 2.850517 2.013079 3.296888 1.543464 4.551290 4.001040 3.070039 2.781268 5.448608 3.753913 0.972873 0.000000 5.112839 4.588169 4.846622 3.373732 4.282532 3.626621 4.655673 4.946523 4.781858 5.401616 3.852948 3.362094 0.000000 5.075782 4.728035 4.656089 3.869927 4.124531 3.658774 4.509332 4.866577 4.571736 5.267442 4.298720 3.832009 0.964874 0.000000 4.667859 4.146435 4.566556 3.166545 4.692071 4.068080 3.922897 4.364670 5.328064 4.600081 3.411679 2.732522 0.973935 1.513747 0.000000 2.506063 2.928190 1.471851 3.904749 2.704912 3.198121 3.600689 2.833923 3.422928 4.471925 3.947796 4.142213 4.597955 4.167660 4.564836 0.000000 3.018506 3.167078 2.043715 3.631179 1.733871 2.326740 4.323522 3.506573 2.444024 5.244195 3.905772 4.216303 4.362892 3.991351 4.507909 0.983808 0.000000 2.808515 3.156254 1.932547 3.948477 3.107576 3.419641 3.153406 2.810076 3.797589 4.024223 3.985620 3.952196 3.979229 3.444836 3.911937 0.971846 1.566533 0.000000 4.517370 3.749467 4.275691 1.880325 2.756266 1.798679 5.384099 4.884427 3.298445 6.272874 2.830929 3.076700 2.656071 3.154263 3.024384 4.247227 3.633245 4.193917 0.000000 5.370771 4.537430 5.188775 2.483787 3.432064 2.456331 6.241689 5.756203 3.807449 7.101141 3.436908 3.696395 3.145352 3.770690 3.579184 5.185788 4.524489 5.149553 0.962592 0.000000 4.673175 3.977276 4.404519 2.279027 3.181081 2.316697 5.059556 4.840809 3.703398 5.920063 3.080109 3.012285 1.668311 2.231614 2.149771 4.264661 3.767149 3.984366 0.996696 1.575324 0.000000 3.374572 3.398517 3.439147 3.997135 5.367904 5.149095 1.457187 2.579440 6.176127 2.027470 3.627857 2.906167 3.446148 3.265450 2.698563 3.758496 4.289971 3.032761 4.776257 5.594929 4.219080 0.000000 3.623862 3.222453 3.856378 3.121443 5.276947 4.809171 2.380411 3.053665 6.101910 2.932183 2.802161 1.891086 2.764960 3.012047 1.842003 4.343504 4.619463 3.750046 3.961097 4.639902 3.406223 1.460209 0.000000 4.660308 4.741595 4.725048 5.257310 6.578408 6.354706 2.354736 3.770308 7.323538 2.400468 4.894473 4.075257 4.076785 3.825261 3.325096 4.914085 5.482746 4.089996 5.897321 6.654660 5.205928 1.375971 2.313714 0.000000 3.411397 3.501270 3.039084 3.922007 4.338809 4.245638 2.347187 2.907937 5.049520 3.118265 3.845025 3.350826 2.957782 2.455736 2.588355 2.799695 3.234671 1.908373 4.241541 5.129760 3.666431 1.431130 2.295547 2.323282 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:.0052,-2.2648,1.004;-.3959,-1.4939,1.5392;-.4556,-2.2378,.0644;-1.4842,.3778,1.7744;-3.2833,-.6758,-.9592;-3.1807,.1238,-.4044;2.1626,-1.1337,.3485;.9604,-1.9462,.8107;-4.0271,-.5287,-1.5492;3.0829,-1.305,.5623;-.7316,-.0999,2.1736;.05,.4286,1.9363;-.5038,2.5625,-.6022;-.3301,2.1594,-1.4614;.2588,2.2704,-.0714;-.9286,-1.962,-1.3018;-1.8175,-1.5406,-1.2906;-.3055,-1.2822,-1.6087;-2.5574,1.4388,.6527;-3.1318,2.0942,1.0614;-1.853,1.9381,.1547;1.9653,.1864,-.236;1.3856,1.0774,.7652;3.1376,.7323,-.7061;.9765,.0893,-1.266; 0.8457341 0.5389597 0.4614529 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= 1.72D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031261323313 -860.031261323 1 8.574073131884e+02 -3.679010448789e+03 1.142115893630e+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 7.7331 160.33 0.0062 0.000 51 52 0.63952 51 53 -0.29184 -859.747073475 2 Singlet-A 7.8488 157.97 0.0428 0.000 47 52 0.22812 48 52 0.57746 48 53 0.11388 48 54 0.14315 49 52 -0.24379 3 Singlet-A 7.8692 157.56 0.0498 0.000 47 52 0.19538 49 52 0.41411 50 52 0.50151 4 Singlet-A 7.9941 155.09 0.0167 0.000 47 52 0.56802 48 52 -0.16239 49 52 0.15762 50 52 -0.32780 5 Singlet-A 8.0153 154.68 0.0388 0.000 47 52 -0.23372 48 52 0.28769 49 52 0.46304 50 52 -0.34557 6 Singlet-A 8.1872 151.44 0.0544 0.000 45 52 -0.11784 46 52 0.64357 46 53 0.12528 46 55 0.10493 51 53 0.11753 7 Singlet-A 8.2131 150.96 0.0146 0.000 46 52 -0.13767 51 52 0.28702 51 53 0.60419 8 Singlet-A 8.5666 144.73 0.0117 0.000 45 52 0.65367 45 53 -0.21521 46 52 0.12165 9 Singlet-A 8.7091 142.36 0.0024 0.000 44 52 0.67854 44 53 -0.11541 10 Singlet-A 8.8155 140.64 0.0039 0.000 47 53 -0.26127 49 53 -0.22256 50 53 0.59800 11 Singlet-A 8.8327 140.37 0.0110 0.000 47 53 0.21404 47 54 0.16811 48 52 -0.19642 48 53 0.32853 48 54 0.37617 48 55 -0.12894 48 57 0.16813 49 53 -0.15313 49 54 -0.13939 12 Singlet-A 8.8553 140.01 0.0138 0.000 47 53 -0.38930 48 53 0.37190 49 53 0.42863 13 Singlet-A 8.9119 139.12 0.0068 0.000 47 53 0.38014 49 53 0.42110 49 55 0.12980 50 53 0.30466 50 54 0.10962 50 55 0.12190 14 Singlet-A 9.0108 137.60 0.0026 0.000 47 54 0.15186 47 55 0.14177 49 53 -0.16722 49 54 0.30278 49 55 0.24992 50 53 -0.15128 50 54 0.30068 50 55 0.25849 51 55 -0.11139 15 Singlet-A 9.0549 136.92 0.0009 0.000 45 53 -0.12208 48 53 0.11296 51 54 0.60052 51 55 0.21100 16 Singlet-A 9.0606 136.84 0.0042 0.000 47 53 0.21938 47 54 -0.14087 48 53 0.41781 48 54 -0.26812 48 55 0.24819 49 55 -0.14033 51 54 -0.17897 17 Singlet-A 9.0924 136.36 0.0132 0.000 45 52 0.18030 45 53 0.57162 46 53 0.12377 51 55 0.24310 18 Singlet-A 9.1181 135.98 0.0154 0.000 43 52 0.18897 45 53 -0.23924 51 54 -0.23566 51 55 0.54343 51 57 0.12918 19 Singlet-A 9.1863 134.97 0.0029 0.000 41 52 -0.30552 43 52 0.53343 49 54 0.14244 51 55 -0.20490 20 Singlet-A 9.2362 134.24 0.0173 0.000 42 52 -0.24328 43 52 -0.13695 46 52 -0.11263 46 53 0.33039 46 55 0.19288 46 56 0.10622 50 54 -0.29511 50 55 0.31355 PT3266.900S Tue Apr 25 00:43:27 2023 -24.65186 -24.64879 -24.63390 -19.19137 -19.16603 -19.15197 -19.15102 -19.15022 -19.14787 -19.13787 -6.86070 -1.20034 -1.15794 -1.15490 -1.10065 -1.05973 -1.04581 -1.04033 -1.03484 -1.03133 -1.02216 -0.59328 -0.59081 -0.58709 -0.58157 -0.56968 -0.56351 -0.56030 -0.55530 -0.52780 -0.50396 -0.50074 -0.46573 -0.46215 -0.44565 -0.43204 -0.42894 -0.42506 -0.41403 -0.40813 -0.39684 -0.39300 -0.38997 -0.37059 -0.36375 -0.36245 -0.34783 -0.34742 -0.34629 -0.34554 -0.33515 -0.02323 0.00255 0.02065 0.02319 0.04232 0.04579 0.06881 0.08781 0.09268 0.09718 0.10512 0.11187 0.11651 0.12445 0.13598 0.14223 0.14744 0.15230 0.15714 0.16439 0.17038 0.18663 0.18984 0.19469 0.19704 0.20102 0.20876 0.21748 0.22440 0.22920 0.23238 0.23330 0.23821 0.24736 0.25502 0.25818 0.26340 0.26404 0.27420 0.28294 0.28693 0.29246 0.30015 0.30798 0.31877 0.32659 0.33214 0.33941 0.35186 0.37179 0.37715 0.38524 0.39349 0.40488 0.41109 0.43143 0.44042 0.44794 0.47139 0.47644 0.48454 0.49264 0.50538 0.51086 0.52332 0.52636 0.53104 0.53800 0.55892 0.56175 0.57195 0.59520 0.60633 0.60885 0.62219 0.63733 0.65382 0.65616 0.67084 0.76897 0.91178 0.93156 0.93445 0.94621 0.95132 0.96403 0.96897 0.97538 0.98475 0.99550 1.00225 1.01674 1.01794 1.03020 1.04091 1.05311 1.05975 1.06787 1.07324 1.08208 1.09011 1.11842 1.19040 1.20265 1.23977 1.24920 1.26319 1.26768 1.28546 1.29137 1.30041 1.31854 1.32672 1.33986 1.34741 1.35796 1.36258 1.38117 1.39030 1.40323 1.40981 1.43088 1.43871 1.45318 1.45942 1.46939 1.47579 1.48495 1.50314 1.51732 1.52164 1.53056 1.54336 1.56145 1.57134 1.58853 1.61353 1.62872 1.63842 1.64448 1.69840 1.70237 1.71386 1.74799 1.75547 1.78439 1.79214 1.80585 1.87701 1.99318 1.99691 2.00651 2.03184 2.03912 2.05555 2.07495 2.14406 2.15791 2.19716 2.20738 2.22175 2.26080 2.27039 2.30151 2.30698 2.34203 2.36302 2.38120 2.41498 2.43802 2.46218 2.52111 2.57298 2.57935 2.61103 2.64473 2.67090 2.68138 2.72806 2.73850 2.78006 2.81212 2.83072 2.90299 3.02452 3.04468 3.08426 3.10225 3.10733 3.11042 3.12268 3.13079 3.13793 3.14790 3.15238 3.15974 3.21996 3.26466 3.28297 3.28932 3.29819 3.32165 3.32384 3.33458 3.48435 3.51897 3.63185 3.66045 3.69491 3.70530 3.72762 3.78084 3.80316 3.80760 3.82417 3.83872 3.84071 3.85432 3.86892 3.87305 3.87561 3.87687 3.88875 3.90236 3.90583 3.92583 3.94037 3.98762 4.09145 4.22528 4.23108 4.35818 4.63785 4.67364 4.93647 4.95998 4.98690 4.99579 5.00304 5.01027 5.17033 5.25641 5.33759 5.36960 5.38749 5.41486 5.43549 5.54877 5.58681 5.62953 5.63517 5.65235 5.66626 5.69047 5.72305 6.31910 6.34851 6.38816 6.43371 6.44594 6.46206 6.53504 6.60872 6.65003 14.54519 49.84922 49.87598 49.88658 49.89417 49.90729 49.92597 49.94915 66.84325 66.84520 66.85280 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 -0.626839 0.440802 0.448377 0.371805 -0.689342 0.381504 -0.829339 0.466819 0.295803 0.326858 -0.615979 0.291314 -0.536540 0.263456 0.285583 -0.623839 0.424931 0.287082 -0.765296 0.311327 0.429595 0.939558 -0.479126 -0.322670 -0.475844 -0.00000 -4.5872 0.6810 0.2664 4.6451 -56.8463 -72.2885 -69.1870 -13.6843 7.4217 0.4114 9.2610 -6.1812 -3.0797 -13.6843 7.4217 0.4114 -67.7391 12.1951 -21.6539 -1.5783 0.7317 2.1516 -11.3665 13.0185 11.1624 -9.9239 -1268.6392 -990.3999 -562.0281 -153.2902 123.4671 -37.7516 17.0163 31.2220 -3.5751 -359.5084 -293.3910 -237.3751 28.5507 -24.6256 -14.1703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312613 RMSD=3.561e-09 PG=C01 [X(B1F3H14O7)] 0 0.3868583438 2.2072756442 1.0964529598 0 0.9699260362 1.4099162393 1.3530370027 0 0.41083276 2.2613574396 0.0512852365 0 2.0430547903 -0.4450832207 0.9651670083 0 2.5372596613 0.8527669988 -2.1798751566 0 2.6710738725 0.0122263992 -1.6968260741 0 -1.8545574909 1.0716250704 1.3189508239 0 -0.563539362 1.8789966687 1.2967829764 0 2.9639015868 0.7687301039 -3.036537831 0 -2.59905221 1.2027655572 1.9109475305 0 1.5307614961 -0.0176620535 1.6784779676 0 0.7179568516 -0.5474913084 1.7499658307 0 0.1406130949 -2.4742462764 -0.94409526 0 -0.3744959268 -2.0138192819 -1.6176325344 0 -0.3269162629 -2.2418817215 -0.1219202725 0 0.265224233 2.0989219933 -1.4043101001 0 1.0738461529 1.7010596352 -1.7989175673 0 -0.4339535614 1.4274967572 -1.4737552339 0 2.5391889805 -1.3926020271 -0.5813391042 0 3.2273393539 -2.0610912793 -0.5028886515 0 1.6873690916 -1.8721936416 -0.7757548548 0 -1.9300666755 -0.1965178077 0.6051536271 0 -0.9903139718 -1.1431265245 1.1992966556 0 -3.1953426043 -0.7367346855 0.6283634929 0 -1.4637696475 0.0016363177 -0.7332909981 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.3869,2.2073,1.0965;.9699,1.4099,1.353;.4108,2.2614,.0513;2.0431,-.4451,.9652;2.5373,.8528,-2.1799;2.6711,.0122,-1.6968;-1.8546,1.0716,1.319;-.5635,1.879,1.2968;2.9639,.7687,-3.0365;-2.5991,1.2028,1.9109;1.5308,-.0177,1.6785;.718,-.5475,1.75;.1406,-2.4742,-.9441;-.3745,-2.0138,-1.6176;-.3269,-2.2419,-.1219;.2652,2.0989,-1.4043;1.0738,1.7011,-1.7989;-.434,1.4275,-1.4738;2.5392,-1.3926,-.5813;3.2273,-2.0611,-.5029;1.6874,-1.8722,-.7758;-1.9301,-.1965,.6052;-.9903,-1.1431,1.1993;-3.1953,-.7367,.6284;-1.4638,.0016,-.7333; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF39 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 51 819.4826011704 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) -0.0266205230 0.000000 1.020581 0.000000 1.046841 1.652905 0.000000 3.129733 2.177859 3.290008 0.000000 4.146474 3.904922 3.388790 3.438015 0.000000 4.223540 3.761530 3.636368 2.773039 0.978648 0.000000 2.522529 2.844874 2.855597 4.197255 5.619407 5.540629 0.000000 1.025259 1.604593 1.626919 3.507941 4.770247 4.786361 1.522849 0.000000 5.078600 4.863684 4.275599 4.281932 0.960706 1.566165 6.502275 5.696771 0.000000 3.253937 3.618257 3.693016 5.015881 6.575639 6.496741 0.960172 2.231098 7.457376 0.000000 2.568582 1.567938 3.015945 0.976701 4.081369 3.562848 3.574380 2.851158 4.990358 4.312638 0.000000 2.850517 2.013079 3.296888 1.543464 4.551290 4.001040 3.070039 2.781268 5.448608 3.753913 0.972873 0.000000 5.112839 4.588169 4.846622 3.373732 4.282532 3.626621 4.655673 4.946523 4.781858 5.401616 3.852948 3.362094 0.000000 5.075782 4.728035 4.656089 3.869927 4.124531 3.658774 4.509332 4.866577 4.571736 5.267442 4.298720 3.832009 0.964874 0.000000 4.667859 4.146435 4.566556 3.166545 4.692071 4.068080 3.922897 4.364670 5.328064 4.600081 3.411679 2.732522 0.973935 1.513747 0.000000 2.506063 2.928190 1.471851 3.904749 2.704912 3.198121 3.600689 2.833923 3.422928 4.471925 3.947796 4.142213 4.597955 4.167660 4.564836 0.000000 3.018506 3.167078 2.043715 3.631179 1.733871 2.326740 4.323522 3.506573 2.444024 5.244195 3.905772 4.216303 4.362892 3.991351 4.507909 0.983808 0.000000 2.808515 3.156254 1.932547 3.948477 3.107576 3.419641 3.153406 2.810076 3.797589 4.024223 3.985620 3.952196 3.979229 3.444836 3.911937 0.971846 1.566533 0.000000 4.517370 3.749467 4.275691 1.880325 2.756266 1.798679 5.384099 4.884427 3.298445 6.272874 2.830929 3.076700 2.656071 3.154263 3.024384 4.247227 3.633245 4.193917 0.000000 5.370771 4.537430 5.188775 2.483787 3.432064 2.456331 6.241689 5.756203 3.807449 7.101141 3.436908 3.696395 3.145352 3.770690 3.579184 5.185788 4.524489 5.149553 0.962592 0.000000 4.673175 3.977276 4.404519 2.279027 3.181081 2.316697 5.059556 4.840809 3.703398 5.920063 3.080109 3.012285 1.668311 2.231614 2.149771 4.264661 3.767149 3.984366 0.996696 1.575324 0.000000 3.374572 3.398517 3.439147 3.997135 5.367904 5.149095 1.457187 2.579440 6.176127 2.027470 3.627857 2.906167 3.446148 3.265450 2.698563 3.758496 4.289971 3.032761 4.776257 5.594929 4.219080 0.000000 3.623862 3.222453 3.856378 3.121443 5.276947 4.809171 2.380411 3.053665 6.101910 2.932183 2.802161 1.891086 2.764960 3.012047 1.842003 4.343504 4.619463 3.750046 3.961097 4.639902 3.406223 1.460209 0.000000 4.660308 4.741595 4.725048 5.257310 6.578408 6.354706 2.354736 3.770308 7.323538 2.400468 4.894473 4.075257 4.076785 3.825261 3.325096 4.914085 5.482746 4.089996 5.897321 6.654660 5.205928 1.375971 2.313714 0.000000 3.411397 3.501270 3.039084 3.922007 4.338809 4.245638 2.347187 2.907937 5.049520 3.118265 3.845025 3.350826 2.957782 2.455736 2.588355 2.799695 3.234671 1.908373 4.241541 5.129760 3.666431 1.431130 2.295547 2.323282 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:.0052,-2.2648,1.004;-.3959,-1.4939,1.5392;-.4556,-2.2378,.0644;-1.4842,.3778,1.7744;-3.2833,-.6758,-.9592;-3.1807,.1238,-.4044;2.1626,-1.1337,.3485;.9604,-1.9462,.8107;-4.0271,-.5287,-1.5492;3.0829,-1.305,.5623;-.7316,-.0999,2.1736;.05,.4286,1.9363;-.5038,2.5625,-.6022;-.3301,2.1594,-1.4614;.2588,2.2704,-.0714;-.9286,-1.962,-1.3018;-1.8175,-1.5406,-1.2906;-.3055,-1.2822,-1.6087;-2.5574,1.4388,.6527;-3.1318,2.0942,1.0614;-1.853,1.9381,.1547;1.9653,.1864,-.236;1.3856,1.0774,.7652;3.1376,.7323,-.7061;.9765,.0893,-1.266; 0.8457341 0.5389597 0.4614529 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= 3.83D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036776757498 -860.074714726127 -0.037937968629 -860.074911625191 -0.000196899064 -860.075206757670 -0.000295132480 -860.075222009563 -0.000015251893 -860.075223220800 -0.000001211237 -860.075223307941 -0.000000087141 -860.075223321081 -0.000000013140 -860.075223321114 -0.000000000033 -860.075223321173 -0.000000000059 -860.075223321 10 8.572737215418e+02 -3.679239210868e+03 1.142434285357e+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. PT1397.500S Tue Apr 25 00:46:22 2023 -24.64844 -24.64505 -24.63113 -19.19000 -19.16347 -19.15067 -19.14902 -19.14887 -19.14700 -19.13449 -6.84905 -1.19510 -1.15349 -1.15039 -1.09802 -1.05650 -1.04340 -1.03736 -1.03183 -1.02874 -1.01803 -0.59084 -0.58798 -0.58233 -0.57817 -0.56695 -0.56097 -0.55749 -0.55216 -0.52351 -0.49959 -0.49662 -0.46395 -0.46019 -0.44432 -0.43086 -0.42647 -0.42310 -0.41170 -0.40686 -0.39551 -0.39081 -0.38761 -0.36860 -0.36146 -0.36045 -0.34707 -0.34682 -0.34577 -0.34454 -0.33325 -0.02267 0.00270 0.02047 0.02290 0.04173 0.04528 0.06731 0.08683 0.09098 0.09582 0.10324 0.11119 0.11563 0.12374 0.13376 0.14117 0.14580 0.15010 0.15246 0.16260 0.16626 0.18101 0.18283 0.19298 0.19322 0.19589 0.20378 0.21282 0.21860 0.22145 0.23013 0.23119 0.23555 0.24179 0.24688 0.25152 0.26000 0.26093 0.26641 0.27503 0.28016 0.28911 0.29367 0.29736 0.30937 0.31451 0.31995 0.33097 0.34245 0.34907 0.35529 0.36963 0.38180 0.38748 0.39129 0.40908 0.41449 0.41780 0.42480 0.44698 0.45387 0.45829 0.46484 0.47344 0.48229 0.49586 0.50408 0.50655 0.51364 0.51721 0.52817 0.53740 0.53754 0.55301 0.55997 0.56862 0.57728 0.58562 0.59267 0.60451 0.61002 0.61856 0.63493 0.64371 0.65769 0.66191 0.67242 0.67604 0.69581 0.70158 0.72964 0.74875 0.75288 0.76525 0.78930 0.79880 0.80997 0.82117 0.82891 0.84072 0.85107 0.85449 0.86276 0.87106 0.89322 0.89538 0.90482 0.91622 0.91955 0.92447 0.93304 0.93615 0.94245 0.95745 0.96769 0.96779 0.98298 0.99004 1.00768 1.01452 1.01743 1.02221 1.03286 1.04960 1.05921 1.06611 1.06718 1.07908 1.08967 1.09438 1.10585 1.10785 1.11653 1.12522 1.13361 1.14756 1.15731 1.17074 1.17459 1.18989 1.19725 1.20567 1.21442 1.23431 1.23801 1.24831 1.25860 1.26319 1.27717 1.28436 1.29493 1.31176 1.31384 1.31759 1.33499 1.33983 1.35111 1.35584 1.36223 1.37429 1.38388 1.39471 1.40144 1.40800 1.41879 1.42147 1.43838 1.44031 1.45146 1.46607 1.47944 1.49124 1.50327 1.52112 1.52212 1.53122 1.53979 1.55793 1.56416 1.58042 1.59624 1.61079 1.62033 1.62358 1.63265 1.64872 1.65529 1.66279 1.68300 1.69335 1.71346 1.71936 1.73530 1.73820 1.77740 1.80877 1.82169 1.83048 1.84878 1.87811 1.89364 1.90599 1.91213 1.94344 1.96433 1.99738 2.03056 2.05054 2.10439 2.13287 2.13519 2.16861 2.18039 2.19957 2.22204 2.23566 2.24461 2.25296 2.28608 2.31169 2.32921 2.40193 2.50802 2.55885 2.60365 2.64143 2.65721 2.67732 2.69571 2.70498 2.73010 2.76190 2.77483 2.78605 2.80497 2.82481 2.84632 2.86751 2.89516 2.96024 2.96176 2.98534 3.00919 3.06746 3.11178 3.11891 3.13576 3.17136 3.19549 3.20666 3.23332 3.24016 3.27122 3.28577 3.29177 3.31752 3.33413 3.34388 3.35088 3.36589 3.39073 3.39352 3.40263 3.40628 3.42167 3.43187 3.44180 3.45907 3.46436 3.48509 3.48851 3.50840 3.51447 3.52246 3.54667 3.56583 3.57914 3.58628 3.65171 3.70654 3.76293 3.79960 3.82333 3.84122 3.85923 3.87085 3.90239 3.96183 4.00275 4.02328 4.03966 4.05743 4.09041 4.11593 4.14502 4.14987 4.17300 4.18390 4.20121 4.22372 4.23157 4.24799 4.28780 4.31246 4.31472 4.33287 4.34030 4.34714 4.36669 4.60983 4.61312 4.61785 4.63457 4.65677 4.66444 4.68474 4.69076 4.69245 4.70999 4.71951 4.74069 4.74761 4.76819 4.79227 4.79733 4.82425 4.83380 4.84689 4.86369 4.87306 4.87845 4.89358 4.90169 4.93565 4.96776 4.97626 4.98803 5.01481 5.03614 5.04739 5.05302 5.06624 5.08324 5.11640 5.12966 5.14597 5.16539 5.16774 5.17857 5.18645 5.19934 5.20903 5.21714 5.23062 5.23656 5.26205 5.26216 5.27774 5.29216 5.30378 5.31456 5.32432 5.36716 5.37103 5.38545 5.39417 5.40016 5.40603 5.42465 5.43571 5.44734 5.44883 5.47971 5.49557 5.51102 5.53355 5.54055 5.54876 5.56853 5.57388 5.57912 5.58001 5.59533 5.61241 5.65184 5.67059 5.68802 5.70232 5.71273 5.74616 5.77661 5.78412 5.81814 5.84246 5.85621 5.86502 5.89336 5.95434 6.09340 6.41501 6.48264 6.49436 6.54376 6.59911 6.61510 6.65316 6.65771 6.66712 6.67381 6.69050 6.71200 6.71983 6.73478 6.75409 6.76354 6.79187 6.86306 6.87508 6.90020 6.91519 6.93423 6.96081 6.96719 6.98199 6.99739 7.00575 7.00708 7.04350 7.05769 7.07914 7.09978 7.11979 7.12947 7.17880 7.21930 7.32495 7.37429 7.41139 7.43870 7.46983 7.67527 8.00796 8.07420 14.33067 14.34442 14.36112 14.36423 14.36970 14.37892 14.38372 14.38820 14.40348 14.40961 14.42059 14.42360 14.43387 14.43985 14.44561 14.45420 14.46141 14.46561 14.47471 14.47532 14.56398 14.63502 14.64639 14.65544 14.65929 14.67856 14.68339 14.83045 14.87817 14.97936 15.00826 15.03487 15.05443 15.05669 15.07943 16.02107 19.35415 19.36392 19.38073 19.38768 19.38963 19.39562 19.41146 19.44880 19.46788 19.48374 19.53134 19.56927 19.58116 19.64077 19.65039 49.97830 49.99863 50.01358 50.02380 50.04960 50.05679 50.16560 66.98198 67.06194 67.10269 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 -0.754525 0.503114 0.551876 0.367588 -0.658563 0.400388 -0.843224 0.531792 0.240289 0.244754 -0.666725 0.305503 -0.580248 0.251698 0.295815 -0.707555 0.434485 0.313934 -0.764790 0.267906 0.507165 1.167346 -0.529659 -0.437296 -0.441070 -0.00000 -4.5804 0.4932 0.3484 4.6200 -57.0524 -70.9967 -68.4500 -13.0059 7.0885 0.3797 8.4473 -5.4970 -2.9503 -13.0059 7.0885 0.3797 -66.5633 10.9803 -20.2361 -2.3383 0.1525 2.5261 -11.2793 12.0606 10.5977 -9.7316 -1274.9559 -973.7367 -556.1210 -146.8159 119.4590 -35.7313 16.0873 29.0331 -4.3889 -358.1566 -293.1376 -234.9886 29.2531 -23.2415 -12.9663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0752233 RMSD=2.748e-09 Dipole=1.6919482,-0.1566077,-0.6455169 Quadrupole=0.6484849,-4.5100126,3.8615277,-8.390625,-7.2872135,3.2389707 PG=C01 [X(B1F3H14O7)] 0 0.3868583438 2.2072756442 1.0964529598 0 0.9699260362 1.4099162393 1.3530370027 0 0.41083276 2.2613574396 0.0512852365 0 2.0430547903 -0.4450832207 0.9651670083 0 2.5372596613 0.8527669988 -2.1798751566 0 2.6710738725 0.0122263992 -1.6968260741 0 -1.8545574909 1.0716250704 1.3189508239 0 -0.563539362 1.8789966687 1.2967829764 0 2.9639015868 0.7687301039 -3.036537831 0 -2.59905221 1.2027655572 1.9109475305 0 1.5307614961 -0.0176620535 1.6784779676 0 0.7179568516 -0.5474913084 1.7499658307 0 0.1406130949 -2.4742462764 -0.94409526 0 -0.3744959268 -2.0138192819 -1.6176325344 0 -0.3269162629 -2.2418817215 -0.1219202725 0 0.265224233 2.0989219933 -1.4043101001 0 1.0738461529 1.7010596352 -1.7989175673 0 -0.4339535614 1.4274967572 -1.4737552339 0 2.5391889805 -1.3926020271 -0.5813391042 0 3.2273393539 -2.0610912793 -0.5028886515 0 1.6873690916 -1.8721936416 -0.7757548548 0 -1.9300666755 -0.1965178077 0.6051536271 0 -0.9903139718 -1.1431265245 1.1992966556 0 -3.1953426043 -0.7367346855 0.6283634929 0 -1.4637696475 0.0016363177 -0.7332909981