Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF18 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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:.5791,1.3502,1.7789;1.1789,.5252,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9027,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071869/Gau-37295.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071869/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF18 water 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 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0253 1.0557 1.022 1.5351 1.4354 0.9643 0.9862 0.9625 1.758 1.8408 1.7232 1.5358 0.9638 1.4531 0.9852 0.9667 0.963 1.7292 0.987 0.9787 0.963 0.9656 1.4102 1.4159 1.397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 15 17 17 17 18 18 16 20 21 21 23 24 25 24 25 25 104.3886 106.0789 106.4704 105.9713 98.704 119.1435 114.7361 120.9966 94.7382 106.3429 117.4269 112.2285 104.9076 98.7072 104.4381 104.0984 96.9052 104.2345 104.9333 100.9448 105.971 163.3467 105.1579 100.3164 103.85 107.8986 111.5275 111.8764 107.7835 109.2771 108.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 13 1 1 5 1 5 13 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 11 16 11 16 19 7 11 16 18 6 4 4 3 7 18 6 4 4 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3385 171.7818 178.3637 168.6199 172.8591 182.485 180.929 179.4645 182.1515 173.7865 181.3929 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 18 18 9 9 12 12 18 18 6 9 12 8 8 8 10 10 10 14 14 15 15 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 18 18 18 22 22 22 22 22 22 16 16 16 16 18 18 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 3 18 3 18 5 5 83.4875 -43.0082 -166.4619 67.0423 -120.5532 -14.0356 -10.3268 96.1908 128.6147 19.4345 18.1478 -91.0324 -105.5388 0.0729 141.0267 -113.3616 14.1049 119.7166 -104.3458 148.5946 137.9467 30.8871 40.5246 -66.535 95.2485 -130.1227 -7.465 -66.6302 51.5613 173.1363 169.6901 -72.1184 49.4566 -52.8142 52.0649 52.9304 157.8095 -9.654 -118.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 811.8511406347 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= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 60 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00160 0.00323 0.00426 0.00554 0.00583 0.00739 0.01128 0.01165 0.01428 0.01889 0.02030 0.02359 0.02502 0.02705 0.03055 0.03428 0.03792 0.03958 0.04350 0.04475 0.05027 0.05450 0.05918 0.06127 0.06207 0.06310 0.06982 0.07221 0.07586 0.08203 0.08869 0.09285 0.09909 0.10624 0.11324 0.11804 0.12339 0.13492 0.13976 0.15100 0.15772 0.17131 0.18633 0.24234 0.24946 0.28134 0.33617 0.36681 0.40397 0.41942 0.42966 0.43979 0.45833 0.47479 0.49287 0.50331 0.51059 0.53611 0.54659 0.54778 0.55024 0.55091 0.55727 0.56262 0.63449 0.69820 1.41590 2.02532 -1.83212884e-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 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 1.92636 1.95804 1.93473 2.98767 2.85837 1.83118 1.86645 1.82353 3.38488 3.52685 3.32375 2.91705 1.82374 2.73697 1.86009 1.83925 1.82401 3.36337 1.85742 1.85101 1.84466 1.83582 2.69438 2.71953 2.66013 1.82780 1.82882 1.89861 1.86093 1.71623 1.64613 2.16907 2.24200 1.69823 1.86406 2.02272 1.94823 1.73688 1.73349 1.82129 1.85612 1.92557 2.17786 1.84360 1.75866 1.82488 2.80111 1.76602 1.78218 1.80248 1.89575 1.94601 1.95413 1.87013 1.90928 1.88651 3.03559 3.03263 2.98769 3.04974 2.89516 3.03586 3.27582 3.21039 2.95585 3.10535 3.04040 3.01569 1.26609 -0.89006 -3.08510 1.04193 -1.73999 0.10147 0.21717 2.05864 1.80682 -0.07525 -0.11956 -2.00163 -1.64427 0.09815 2.58484 -1.95593 0.00722 1.74964 -1.99999 2.45109 2.00453 0.17242 0.30797 -1.52413 1.01881 3.03003 -0.70882 -1.50583 0.55100 2.66709 2.63837 -1.58799 0.52810 0.09520 1.90325 2.35799 -2.11715 0.68276 -1.22723 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00007 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00008 0.00004 0.00002 0.00043 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00100 -0.00019 0.00009 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00014 0.00004 -0.00005 0.00004 0.00003 0.00002 0.00017 -0.00009 0.00003 -0.00016 -0.00024 -0.00008 -0.00035 -0.00011 -0.00051 0.00049 0.00037 -0.00035 0.00025 -0.00003 0.00010 0.00015 0.00000 -0.00004 -0.00007 -0.00089 0.00015 -0.00007 -0.00006 -0.00040 0.00010 -0.00014 -0.00014 0.00002 -0.00003 0.00004 -0.00007 0.00006 -0.00003 0.00000 0.00015 0.00020 0.00001 -0.00038 0.00018 0.00017 -0.00029 0.00016 0.00010 0.00013 0.00004 0.00039 0.00051 0.00024 0.00036 0.00033 0.00037 -0.00000 0.00004 -0.00063 -0.00058 -0.00040 -0.00035 -0.00041 -0.00032 0.00021 0.00030 -0.00051 -0.00041 -0.00066 -0.00052 0.00020 0.00034 -0.00017 -0.00003 0.00021 0.00024 0.00054 -0.00059 -0.00069 -0.00071 -0.00029 -0.00038 -0.00041 0.00072 0.00070 -0.00035 -0.00038 0.00005 -0.00007 0.00004 -0.00001 0.00006 -0.00017 0.00006 0.00001 0.00001 0.00000 0.00041 -0.00028 -0.00012 -0.00016 0.00001 0.00019 -0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00007 0.00001 0.00009 0.00003 0.00004 -0.00025 0.00024 -0.00021 0.00019 -0.00001 -0.00017 -0.00026 -0.00003 -0.00019 0.00007 -0.00002 -0.00004 0.00011 -0.00013 -0.00016 0.00007 -0.00003 -0.00006 0.00020 0.00016 0.00001 -0.00009 -0.00002 -0.00003 0.00004 0.00009 0.00001 -0.00009 0.00004 -0.00001 0.00022 -0.00006 0.00009 -0.00011 -0.00004 -0.00018 -0.00016 -0.00006 0.00009 -0.00016 0.00015 -0.00001 0.00030 -0.00007 -0.00011 0.00001 -0.00004 -0.00002 0.00002 -0.00014 -0.00010 -0.00004 -0.00024 0.00026 0.00006 0.00019 -0.00001 -0.00001 -0.00008 0.00034 0.00027 0.00034 0.00027 -0.00039 -0.00003 -0.00017 -0.00014 -0.00017 -0.00018 0.00032 0.00029 0.00028 -0.00011 -0.00006 -0.00021 -0.00016 0.00005 0.00021 -0.00004 0.00002 0.00008 0.00026 0.00008 0.00001 0.00005 0.00001 0.00038 0.00072 -0.00032 -0.00007 0.00002 0.00015 -0.00002 0.00003 0.00002 -0.00009 0.00004 -0.00004 0.00003 0.00004 -0.00004 0.00018 -0.00016 0.00005 -0.00008 -0.00022 -0.00004 -0.00060 0.00014 -0.00072 0.00068 0.00035 -0.00053 -0.00000 -0.00006 -0.00009 0.00021 -0.00002 -0.00008 0.00004 -0.00102 -0.00001 -0.00000 -0.00009 -0.00046 0.00030 0.00002 -0.00013 -0.00007 -0.00005 0.00002 -0.00003 0.00016 -0.00001 -0.00009 0.00019 0.00019 0.00023 -0.00044 0.00027 0.00006 -0.00032 -0.00002 -0.00006 0.00007 0.00013 0.00022 0.00066 0.00023 0.00066 0.00027 0.00027 0.00000 0.00000 -0.00065 -0.00056 -0.00054 -0.00045 -0.00045 -0.00056 0.00047 0.00036 -0.00032 -0.00043 -0.00067 -0.00060 0.00054 0.00061 0.00017 0.00024 -0.00018 0.00021 0.00037 -0.00074 -0.00085 -0.00090 0.00003 -0.00009 -0.00013 0.00061 0.00064 -0.00057 -0.00054 0.00010 0.00014 1.92632 1.95807 1.93481 2.98792 2.85845 1.83119 1.86650 1.82354 3.38527 3.52757 3.32344 2.91698 1.82376 2.73712 1.86007 1.83928 1.82403 3.36328 1.85746 1.85097 1.84469 1.83587 2.69434 2.71971 2.65997 1.82784 1.82874 1.89839 1.86090 1.71563 1.64627 2.16835 2.24269 1.69858 1.86353 2.02272 1.94817 1.73679 1.73370 1.82128 1.85604 1.92561 2.17684 1.84359 1.75866 1.82479 2.80064 1.76632 1.78220 1.80235 1.89568 1.94596 1.95414 1.87009 1.90944 1.88650 3.03551 3.03282 2.98788 3.04997 2.89472 3.03613 3.27587 3.21006 2.95583 3.10529 3.04047 3.01582 1.26631 -0.88941 -3.08488 1.04259 -1.73972 0.10174 0.21718 2.05864 1.80617 -0.07581 -0.12010 -2.00209 -1.64472 0.09759 2.58531 -1.95557 0.00690 1.74921 -2.00065 2.45049 2.00507 0.17303 0.30814 -1.52390 1.01863 3.03024 -0.70845 -1.50657 0.55015 2.66619 2.63840 -1.58807 0.52797 0.09581 1.90389 2.35742 -2.11769 0.68286 -1.22709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.001268 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.140667e-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 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0194 1.0362 1.0238 1.581 1.5126 0.969 0.9877 0.965 1.7912 1.8663 1.7589 1.5436 0.9651 1.4483 0.9843 0.9733 0.9652 1.7798 0.9829 0.9795 0.9762 0.9715 1.4258 1.4391 1.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 15 17 17 17 18 18 16 20 21 21 23 24 25 24 25 25 104.7251 104.7835 108.7823 106.6236 98.3328 94.3163 124.2785 128.4574 97.3013 106.8026 115.8934 111.6254 99.5161 99.3216 104.3524 106.3479 110.327 124.782 105.6302 100.7637 104.5582 160.4915 101.1854 102.1116 103.2743 108.6182 111.498 111.9633 107.1504 109.3939 108.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 5 13 1 1 5 1 5 2 3 6 8 12 17 2 3 6 8 12 11 16 19 7 11 16 11 16 19 7 11 18 6 4 4 3 7 18 6 4 4 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.757 171.1821 174.7374 165.8802 173.9419 187.6905 183.9415 169.3578 177.9235 174.2018 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 18 18 9 9 12 12 18 18 6 9 12 8 8 8 10 10 10 14 14 15 15 3 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 18 18 18 22 22 22 22 22 22 16 16 16 16 18 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 3 18 3 18 5 72.5416 -50.9968 -176.7633 59.6983 -99.6939 5.814 12.4432 117.9512 103.5232 -4.3116 -6.8503 -114.6851 -94.2097 5.6235 148.1003 -112.0665 0.4138 100.247 -114.5908 140.4373 114.8511 9.8792 17.6455 -87.3264 58.3737 173.6079 -40.6123 -86.2777 31.5701 152.813 151.1673 -90.985 30.2579 5.4548 109.0482 135.1028 -121.3038 39.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259639105 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.5791,1.3502,1.7788;1.1789,.5251,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9028,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; 0.000000 1.025294 0.000000 1.055677 1.644268 0.000000 2.958139 2.011972 3.438135 0.000000 3.653449 3.155210 3.144419 3.095981 0.000000 4.042736 3.534590 3.641128 3.088999 0.986163 0.000000 2.557140 2.993459 3.017379 3.800569 4.842344 4.704271 0.000000 1.021999 1.635890 1.664547 3.091935 4.002184 4.161173 1.535791 0.000000 4.481441 3.934184 3.940486 3.729600 0.962541 1.556076 5.802776 4.917824 0.000000 2.986473 3.359486 3.669723 4.037541 5.583198 5.448516 0.963840 2.029947 6.531345 0.000000 2.552741 1.535121 2.917851 0.964264 2.727044 3.027142 4.047515 2.997112 3.305555 4.365748 0.000000 2.817335 1.945542 2.825329 1.540832 1.757972 2.141890 4.282279 3.265086 2.330891 4.782623 0.985203 0.000000 4.014088 4.653973 3.287078 5.871231 4.536101 4.592198 3.782640 3.729399 5.268080 4.686503 5.675102 5.256069 0.000000 3.818293 4.357669 3.257429 5.337657 4.288394 4.168488 3.135138 3.348168 5.099504 4.064751 5.287897 4.905593 0.966679 0.000000 3.977703 4.774616 3.376817 6.185891 5.215763 5.325665 3.631964 3.637943 5.990187 4.436160 5.981415 5.699865 0.962972 1.521608 0.000000 2.486860 2.863070 1.435365 4.311971 2.792532 3.388756 4.009184 2.941188 3.431832 4.814970 3.740956 3.274324 2.711193 2.958954 3.071994 0.000000 2.912536 3.434089 1.940260 4.811367 3.277885 3.650054 3.782735 3.054313 3.972078 4.665578 4.393632 3.925799 1.729245 2.080073 2.176357 0.987006 0.000000 2.798018 2.838123 1.884554 3.858609 1.840767 2.475689 4.228667 3.226173 2.477868 5.054694 3.318664 2.648301 3.137949 3.192487 3.699093 0.978694 1.569587 0.000000 4.986684 4.491077 4.789393 3.551677 2.702838 1.723151 4.793541 4.775618 3.151908 5.456452 3.933283 3.313486 5.181512 4.501666 5.912752 4.734237 4.742448 3.943090 0.000000 5.265363 4.939811 4.960882 4.291229 3.124400 2.182742 4.804350 4.956998 3.603354 5.545015 4.630893 3.986898 4.717389 4.019674 5.497186 4.751158 4.567782 4.032855 0.962982 0.000000 4.490331 3.997120 4.473381 2.983249 2.987277 2.120766 4.046932 4.159284 3.622041 4.624810 3.528168 3.121247 5.092706 4.323584 5.705084 4.693811 4.696738 4.021119 0.965629 1.518211 0.000000 3.457440 3.583020 3.722041 3.720820 4.542111 4.117346 1.453071 2.554585 5.475820 2.024856 4.187227 4.236289 3.931121 3.050936 4.074095 4.416244 4.106693 4.352692 3.743897 3.666084 2.965794 0.000000 3.704947 3.899860 3.558431 4.205398 3.970878 3.512242 2.315083 2.989323 4.863627 3.165476 4.489852 4.229514 2.887916 1.944681 3.290303 3.778207 3.276427 3.650432 3.242978 2.880022 2.778277 1.410202 0.000000 3.594050 3.307409 3.976835 2.696727 4.078833 3.560900 2.371926 2.922882 4.938626 2.696644 3.390904 3.502578 4.905500 4.059184 5.185705 4.736915 4.679303 4.433688 3.018217 3.276026 2.082111 1.415881 2.283210 0.000000 4.743541 4.907030 5.054864 4.881210 5.837416 5.302740 2.361332 3.773067 6.744574 2.537788 5.463419 5.559655 4.767531 3.854431 4.818478 5.721602 5.297197 5.689340 4.586716 4.382728 3.805049 1.397034 2.289362 2.281165 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:.8785,.9303,1.9275;1.2524,-.0243,1.9427;1.3564,1.386,1.1039;1.0954,-2.0035,1.617;2.5489,-.787,-.8309;1.852,-1.3072,-1.2958;-1.5731,.6771,1.2461;-.1088,.8436,1.6782;3.3898,-1.0987,-1.1806;-2.0694,.4668,2.0451;1.8548,-1.4201,1.7293;2.2044,-1.2937,.8169;-.0798,2.8555,-1.4619;-.6139,2.0519,-1.4033;-.4867,3.4544,-.8269;2.0243,1.8507,-.0786;1.3105,2.2418,-.6369;2.2633,1.0017,-.5028;.5491,-2.2705,-1.8822;.1181,-1.7298,-2.5524;-.0519,-2.2261,-1.1278;-1.8504,-.2541,.1656;-1.2756,.2655,-1.0126;-1.2669,-1.521,.4091;-3.2223,-.4313,-.0297; 0.7134451 0.5617798 0.4883992 -24.64245 -24.63854 -24.63656 -19.16265 -19.13751 -19.13629 -19.13583 -19.13190 -19.12963 -19.12139 -6.84776 -1.19826 -1.15385 -1.15013 -1.07123 -1.03428 -1.03118 -1.02540 -1.01719 -1.00997 -1.00435 -0.57637 -0.56702 -0.55765 -0.54585 -0.54284 -0.54245 -0.54000 -0.53669 -0.52491 -0.50011 -0.49499 -0.44423 -0.43491 -0.42253 -0.41959 -0.41832 -0.41120 -0.41011 -0.40253 -0.38843 -0.38530 -0.38299 -0.36679 -0.35776 -0.33584 -0.33518 -0.33311 -0.33170 -0.32875 -0.32205 -0.00696 0.01912 0.02395 0.02897 0.06137 0.07313 0.07814 0.09088 0.10121 0.11388 0.12580 0.12670 0.13478 0.13860 0.14451 0.15261 0.15771 0.16433 0.16987 0.17896 0.18784 0.19067 0.19772 0.20458 0.20839 0.21124 0.21344 0.22571 0.22622 0.23569 0.24531 0.24643 0.25581 0.25731 0.26711 0.27332 0.27572 0.27855 0.29018 0.29166 0.29861 0.30088 0.30774 0.31267 0.32376 0.32939 0.33309 0.34329 0.34967 0.37996 0.38915 0.39405 0.40564 0.41395 0.43537 0.43658 0.45342 0.47023 0.47779 0.48555 0.50832 0.51595 0.52121 0.53134 0.54391 0.55000 0.56324 0.56565 0.57722 0.59253 0.60159 0.60682 0.61389 0.62244 0.63917 0.65423 0.66671 0.68356 0.70476 0.76603 0.94053 0.94335 0.95262 0.95350 0.96686 0.97288 0.98656 0.99137 1.00509 1.02128 1.03177 1.03525 1.05090 1.05414 1.06932 1.07473 1.08010 1.09908 1.10784 1.11710 1.13080 1.15235 1.18803 1.19329 1.21041 1.24454 1.26635 1.27864 1.29539 1.30495 1.31413 1.32172 1.33429 1.34638 1.35884 1.36680 1.37020 1.39800 1.40484 1.41473 1.41756 1.42357 1.44900 1.45622 1.45782 1.47376 1.50009 1.50928 1.51724 1.53582 1.54515 1.56228 1.59757 1.60114 1.60436 1.61822 1.62586 1.64112 1.66018 1.69010 1.70000 1.70490 1.73818 1.74260 1.77081 1.78140 1.82879 1.83548 1.87642 1.99083 2.01222 2.01831 2.02588 2.04312 2.05116 2.10274 2.13748 2.14763 2.18111 2.20536 2.23762 2.29101 2.29508 2.31047 2.32989 2.37892 2.38752 2.43426 2.46242 2.49461 2.61362 2.64433 2.64961 2.66535 2.68132 2.69527 2.71742 2.73617 2.75725 2.77957 2.82111 2.84141 2.88994 2.94064 3.07472 3.08272 3.09219 3.10921 3.11644 3.12951 3.13607 3.14911 3.15923 3.17312 3.18381 3.19369 3.22123 3.29169 3.29949 3.30947 3.32037 3.33117 3.33576 3.35378 3.48782 3.50844 3.65709 3.68425 3.69776 3.71515 3.75468 3.78269 3.80689 3.81390 3.81749 3.84408 3.84986 3.87188 3.88487 3.89259 3.89605 3.89909 3.92317 3.93140 3.94059 3.95355 3.96388 3.97913 4.11118 4.24350 4.26314 4.38059 4.66217 4.67144 4.97246 4.98069 5.01007 5.01770 5.02827 5.05685 5.20801 5.31298 5.36916 5.39895 5.40662 5.43555 5.48220 5.56279 5.61177 5.62824 5.65644 5.67508 5.70474 5.75083 5.79905 6.31396 6.34307 6.39010 6.40898 6.42074 6.46398 6.48680 6.61270 6.64712 14.57918 49.88316 49.89448 49.90140 49.91465 49.93604 49.94723 49.98142 66.83733 66.85121 66.86150 1-A. 4.4717 -0.2587 0.6152 4.5212 -79.1877 -71.4913 -66.8102 -11.2721 -11.3398 3.9889 -6.6913 1.0051 5.6862 -11.2721 -11.3398 3.9889 70.6232 21.2187 -7.9461 -19.9056 -12.1149 -15.5811 -22.1005 -15.8331 18.0139 5.5192 -1373.2864 -967.4079 -669.6915 -105.5282 -116.7741 -52.4680 -9.9014 -67.4531 41.2039 -421.3671 -316.5019 -356.1092 36.5356 6.4206 10.1010 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0227,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6219,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; 0.000000 1.019385 0.000000 1.036153 1.627793 0.000000 2.876907 1.986235 3.277137 0.000000 3.719204 3.188104 3.207347 3.096776 0.000000 3.936254 3.458773 3.416784 3.056924 0.987683 0.000000 2.564468 2.941842 3.085744 3.503301 5.317218 5.066463 0.000000 1.023817 1.618631 1.674793 2.935283 4.265163 4.260567 1.543636 0.000000 4.628031 4.061951 4.104494 3.831697 0.964971 1.565890 6.274653 5.217647 0.000000 2.974711 3.236644 3.712679 3.687371 5.915684 5.729636 0.965083 2.043402 6.857180 0.000000 2.591449 1.581004 2.966853 0.969017 2.753038 3.024419 3.918518 2.980359 3.449851 4.104510 0.000000 2.884073 1.993136 2.911150 1.542968 1.791204 2.167189 4.410345 3.384361 2.467098 4.767828 0.984317 0.000000 4.135442 4.488854 3.400604 4.950108 4.119323 3.554980 4.149761 3.923397 4.831390 5.109454 5.174617 4.789459 0.000000 3.942592 4.324999 3.416143 4.703970 4.520876 3.919418 3.408360 3.499821 5.322001 4.363383 5.059671 4.847239 0.973288 0.000000 4.977399 5.406084 4.211452 5.912019 4.939636 4.372716 4.871195 4.744182 5.575667 5.835219 6.136097 5.730948 0.965223 1.551706 0.000000 2.543914 2.907916 1.512584 4.153766 2.808723 2.990202 4.246336 3.061243 3.558050 5.017922 3.837621 3.388958 2.754245 3.197866 3.434940 0.000000 2.978987 3.377143 2.013737 4.353986 3.131907 2.996723 4.066184 3.192270 3.893274 4.943088 4.248870 3.807462 1.779820 2.306200 2.461587 0.982902 0.000000 2.848108 2.864659 1.949555 3.766511 1.866328 2.176273 4.649543 3.447377 2.579630 5.377374 3.393251 2.746142 3.095896 3.594497 3.844589 0.979515 1.552274 0.000000 4.477709 4.164907 4.026402 3.476654 2.728207 1.758855 4.672037 4.397324 3.261482 5.413630 3.889683 3.342970 2.831341 2.981548 3.576725 3.700625 3.231820 3.249895 0.000000 4.342890 4.252647 3.746946 3.989574 3.035821 2.170842 4.501592 4.228485 3.637921 5.348973 4.328763 3.798347 1.891053 2.183566 2.605341 3.227558 2.563211 2.980979 0.976153 0.000000 4.019527 3.672813 3.772580 2.817323 3.028647 2.180448 3.896292 3.791594 3.711737 4.572012 3.405396 3.089796 3.021552 2.869658 3.854880 3.819986 3.395720 3.479224 0.971475 1.527131 0.000000 3.434943 3.531453 3.728666 3.356594 5.144250 4.648905 1.448341 2.536369 6.051606 2.014779 4.044311 4.399430 3.775182 2.943138 4.494417 4.576420 4.179532 4.801450 3.822359 3.754389 2.966928 0.000000 3.995950 4.273615 3.937954 4.297596 5.284211 4.660970 2.334349 3.186649 6.159412 3.139828 4.904803 5.013494 2.775347 1.829845 3.311817 4.364193 3.700944 4.695987 3.544657 3.168821 2.937708 1.425803 0.000000 3.332348 3.033100 3.570446 2.197938 4.096580 3.569790 2.386718 2.752177 4.937626 2.841570 3.019024 3.285260 3.835888 3.255061 4.696374 4.311638 4.029794 4.236904 2.869247 3.134237 1.915227 1.439113 2.305231 0.000000 4.661899 4.681756 5.081957 4.190436 6.355161 5.811730 2.367346 3.724901 7.222290 2.432512 4.995825 5.468123 4.990175 4.096228 5.610297 5.983426 5.570699 6.180349 4.823675 4.866935 3.920982 1.407680 2.312449 2.304478 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:.5361,-1.4844,1.642;.8128,-1.9385,.7723;1.1442,-.6481,1.7074;.4607,-2.0393,-1.1799;3.0313,-.3409,-.8678;2.4258,.2984,-1.3152;-1.8802,-.8052,1.1159;-.428,-1.1792,1.4821;3.8719,-.3016,-1.34;-2.3895,-1.6249,1.1225;1.2126,-2.3997,-.6862;1.9447,-1.7649,-.859;.5375,2.5412,.6953;-.3785,2.217,.6385;.4842,3.4523,1.0094;2.1237,.5032,1.6527;1.5949,1.2885,1.3884;2.6356,.27,.8508;1.0826,1.3242,-1.8023;1.0009,1.9105,-1.0262;.324,.7244,-1.7096;-2.0525,-.0798,-.1258;-1.8867,1.3124,.1335;-1.0574,-.452,-1.0965;-3.3214,-.3017,-.6935; 0.8550715 0.5303663 0.4741228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.77D-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 1.75929545e+00 -1.01773414e-01 2.42054883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000198528 0.000711144 0.000994614 -0.001421517 0.002389163 -0.000253436 -0.000540511 -0.001300254 0.002503336 -0.001603098 -0.002719776 0.000555557 -0.000395573 0.002511857 0.001363561 -0.000109184 -0.000865886 -0.000620062 -0.000831374 0.002628302 0.001081438 -0.000010710 -0.000367867 -0.000367621 0.002681582 -0.000118669 -0.001172627 -0.001227841 -0.000876890 0.000464064 0.001998371 -0.000524357 0.001547116 0.000521290 0.000650074 -0.001582610 0.001621722 0.001289889 -0.002155648 -0.001415075 -0.005693085 0.001061970 -0.002045469 0.002792923 0.001383489 0.001792905 0.002115098 -0.001506126 0.000101644 0.000639604 -0.000560215 0.001155379 -0.002101809 -0.000560762 0.002728606 -0.001172693 -0.000680887 -0.001879815 0.000864279 -0.003022793 -0.003838538 0.000432035 0.004676887 0.001760007 0.004975874 0.004260043 0.002959318 0.004992747 -0.008511334 0.007299454 -0.007556649 0.001375679 -0.009500101 -0.003695054 -0.000273635 0.009500101 0.002757584 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076765561353 -860.076766824288 -0.000001262934 -860.076766825091 -0.000000000803 -860.076766838617 -0.000000013526 -860.076766838862 -0.000000000244 -860.076766838897 -0.000000000035 -860.076766839 6 8.572821081944e+02 -3.678060903485e+03 1.141097376499e+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) PT29198.200S Tue Apr 25 09:31:42 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 -0.735673 0.469562 0.497911 0.314739 -0.785121 0.446366 -0.830177 0.541562 0.342929 0.331102 -0.662380 0.404120 -0.612472 0.313894 0.298513 -0.777652 0.446537 0.390277 -0.607462 0.300419 0.318610 0.988872 -0.489428 -0.471577 -0.433471 -0.00000 -24.64698 -24.64509 -24.64075 -19.17434 -19.13942 -19.13497 -19.13161 -19.12990 -19.12631 -19.12420 -6.85726 -1.19851 -1.15623 -1.15319 -1.07971 -1.03267 -1.02694 -1.01865 -1.01521 -1.01121 -1.00380 -0.58164 -0.57342 -0.56386 -0.55229 -0.54793 -0.53857 -0.53366 -0.53298 -0.52136 -0.50169 -0.49761 -0.44406 -0.43599 -0.42738 -0.42374 -0.42080 -0.41330 -0.40256 -0.40120 -0.39066 -0.38887 -0.38060 -0.37118 -0.36199 -0.33705 -0.33484 -0.33339 -0.33030 -0.32706 -0.32391 -0.00458 0.02070 0.02761 0.03323 0.05684 0.07488 0.08104 0.09038 0.10737 0.11026 0.12338 0.12713 0.13436 0.14381 0.14792 0.15750 0.16254 0.16682 0.17382 0.17977 0.18639 0.19888 0.20810 0.20964 0.21126 0.21586 0.22447 0.22703 0.23635 0.23829 0.24828 0.24984 0.25059 0.25945 0.26570 0.27237 0.27675 0.27785 0.28353 0.28689 0.29290 0.30045 0.30630 0.30840 0.31248 0.31760 0.32420 0.34603 0.35257 0.36874 0.38644 0.40320 0.41411 0.42541 0.43697 0.44680 0.45471 0.46182 0.50141 0.50374 0.50736 0.52258 0.52771 0.53143 0.53671 0.54530 0.56208 0.56684 0.57583 0.57670 0.59000 0.59949 0.60706 0.64326 0.65270 0.66548 0.66803 0.67585 0.70473 0.76285 0.93311 0.94867 0.95311 0.95737 0.97094 0.97820 0.98869 1.00105 1.00679 1.01853 1.02078 1.03962 1.04312 1.05037 1.06085 1.07582 1.08631 1.08912 1.10193 1.11425 1.13036 1.16502 1.18243 1.20509 1.21773 1.26694 1.28302 1.29740 1.30155 1.31243 1.32505 1.33534 1.34124 1.35321 1.35930 1.37457 1.38137 1.39116 1.39900 1.40524 1.42084 1.42133 1.43731 1.44175 1.44872 1.47106 1.48810 1.50342 1.51938 1.53771 1.54715 1.56195 1.57890 1.58598 1.60113 1.61608 1.62917 1.64371 1.65836 1.68519 1.70003 1.73583 1.74105 1.76529 1.78240 1.80166 1.81750 1.84201 1.86615 1.99941 2.02284 2.03209 2.04149 2.04877 2.06441 2.09052 2.16352 2.19021 2.19243 2.21306 2.25276 2.26734 2.28756 2.33360 2.35385 2.38755 2.40769 2.43375 2.44456 2.48658 2.53335 2.54749 2.65623 2.66296 2.68255 2.70956 2.72286 2.76086 2.76379 2.80142 2.82724 2.85660 2.87418 2.92980 3.06625 3.09770 3.10490 3.10967 3.11644 3.13074 3.14255 3.15348 3.15974 3.16352 3.17719 3.19700 3.20949 3.28812 3.30110 3.31379 3.32241 3.33904 3.35037 3.37762 3.49324 3.50476 3.65719 3.67744 3.71095 3.71900 3.74112 3.78943 3.80242 3.81304 3.81931 3.83948 3.84973 3.85645 3.87172 3.88810 3.89966 3.90886 3.92314 3.92745 3.94289 3.95046 3.95509 3.96695 4.09374 4.21980 4.22549 4.35487 4.65484 4.65847 4.97751 4.98952 5.00307 5.02017 5.04442 5.05577 5.21593 5.29582 5.39735 5.39965 5.44227 5.45730 5.48197 5.55928 5.63673 5.64416 5.66060 5.66747 5.68152 5.72808 5.74876 6.31113 6.32523 6.35820 6.40585 6.42120 6.45974 6.50151 6.62708 6.66422 14.55122 49.88322 49.90346 49.91616 49.92336 49.93696 49.94663 49.97503 66.82813 66.84239 66.85735 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 -0.684984 0.437386 0.490118 0.313048 -0.772503 0.402697 -0.846522 0.543300 0.362990 0.345954 -0.645936 0.394762 -0.710491 0.326836 0.370127 -0.706949 0.406492 0.360300 -0.665719 0.350265 0.318208 1.046835 -0.481688 -0.485577 -0.468952 -0.00000 2.48260566e+00 3.54378926e-01 5.89516795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3102 0.9007 1.4984 6.5479 -75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845 -4.5030 10.4838 -5.9808 6.8525 -12.2046 4.6845 101.0403 67.4611 -7.9546 -18.3466 -14.5078 -17.8424 -5.3028 -5.9370 28.1175 8.6954 -1478.2110 -705.2706 -652.5734 6.7076 -184.6295 82.4908 56.6768 -26.2423 41.7321 -390.1694 -365.0320 -242.6973 -21.0748 7.6021 -13.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0767668 5.662E-9 2.462E-5 -2.4005467,-5.0062906,7.4068373,-8.605683,-3.844507,-5.8826107 C01 [X(B1F3H14O7)] 2.1334819 1.2414439 -0.7372364 0.000009592 0.000021200 0.000009529 0.000004403 -0.000022858 0.000001376 0.000011559 0.000005313 -0.000014104 -0.000009462 0.000010701 -0.000000983 0.000014893 0.000043912 -0.000061532 -0.000026838 -0.000042664 0.000004341 -0.000006831 0.000083206 0.000032199 -0.000014223 -0.000013013 -0.000001961 0.000004275 -0.000020675 0.000006404 0.000015408 0.000013610 0.000014063 0.000015727 0.000026200 -0.000010356 -0.000019389 -0.000028960 0.000034484 -0.000011495 -0.000040429 -0.000000787 -0.000012079 -0.000004793 -0.000003529 0.000003834 0.000013321 -0.000005070 -0.000001849 -0.000009005 -0.000011029 0.000016558 0.000001843 -0.000001203 0.000018642 0.000007648 0.000009869 0.000029310 -0.000001545 0.000007496 -0.000009100 -0.000006637 -0.000009094 -0.000019417 -0.000010005 0.000015709 -0.000072852 -0.000056865 -0.000071991 0.000015087 0.000008332 0.000029971 0.000012773 -0.000006286 0.000011914 0.000031473 0.000028449 0.000014283 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0226,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6218,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF18 water 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0227,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6219,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; Optimization 7H2O-BF3/ CONF18 water 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/water/CONF18/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 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 17 18 20 21 23 24 25 1.0194 1.0362 1.0238 1.581 1.5126 0.969 0.9877 0.965 1.7912 1.8663 1.7589 1.5436 0.9651 1.4483 0.9843 0.9733 0.9652 1.7798 0.9829 0.9795 0.9762 0.9715 1.4258 1.4391 1.4077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 5 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 22 22 22 22 22 22 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 15 17 17 17 18 18 16 20 21 21 23 24 25 24 25 25 104.7251 104.7835 108.7823 106.6236 98.3328 94.3163 124.2785 128.4574 97.3013 106.8026 115.8934 111.6254 99.5161 99.3216 104.3524 106.3479 110.327 124.782 105.6302 100.7637 104.5582 160.4915 101.1854 102.1116 103.2743 108.6182 111.498 111.9633 107.1504 109.3939 108.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 13 1 1 5 1 5 13 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 11 16 11 16 19 7 11 16 18 6 4 4 3 7 18 6 4 4 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.9266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.757 171.1821 174.7374 165.8802 173.9419 187.6905 183.9415 169.3578 177.9235 174.2018 172.7862 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 18 18 9 9 12 12 18 18 6 9 12 8 8 8 10 10 10 14 14 15 15 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 18 18 18 22 22 22 22 22 22 16 16 16 16 18 18 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 3 18 3 18 5 5 72.5416 -50.9968 -176.7633 59.6983 -99.6939 5.814 12.4432 117.9512 103.5232 -4.3116 -6.8503 -114.6851 -94.2097 5.6235 148.1003 -112.0665 0.4138 100.247 -114.5908 140.4373 114.8511 9.8792 17.6455 -87.3264 58.3737 173.6079 -40.6123 -86.2777 31.5701 152.813 151.1673 -90.985 30.2579 5.4548 109.0482 135.1028 -121.3038 39.1191 -70.315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00115 0.00130 0.00236 0.00273 0.00295 0.00475 0.00539 0.00619 0.00719 0.00822 0.00914 0.01006 0.01086 0.01178 0.01212 0.01275 0.01501 0.01552 0.01718 0.01755 0.01852 0.02006 0.02083 0.02352 0.02676 0.02780 0.02931 0.03268 0.03371 0.03996 0.04201 0.04520 0.04999 0.05641 0.06091 0.06437 0.06803 0.06970 0.08024 0.08980 0.09380 0.10034 0.12169 0.16170 0.17300 0.19030 0.23074 0.27259 0.28701 0.31350 0.34788 0.35409 0.38034 0.39524 0.42354 0.44933 0.45509 0.45573 0.46997 0.48549 0.49408 0.51066 0.52583 0.52719 0.52752 0.55506 0.80290 1.84797 Angle between quadratic step and forces= 71.11 degrees. 1 2 3 0.00168675 0.00000700 0.00000000 0.00000610 0.00000159 0.00000159 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 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 1.92636 1.95804 1.93473 2.98767 2.85837 1.83118 1.86645 1.82353 3.38488 3.52685 3.32375 2.91705 1.82374 2.73697 1.86009 1.83925 1.82401 3.36337 1.85742 1.85101 1.84466 1.83582 2.69438 2.71953 2.66013 1.82780 1.82882 1.89861 1.86093 1.71623 1.64613 2.16907 2.24200 1.69823 1.86406 2.02272 1.94823 1.73688 1.73349 1.82129 1.85612 1.92557 2.17786 1.84360 1.75866 1.82488 2.80111 1.76602 1.78218 1.80248 1.89575 1.94601 1.95413 1.87013 1.90928 1.88651 3.03559 3.03263 2.98769 3.04974 2.89516 3.03586 3.27582 3.21039 2.95585 3.10535 3.04040 3.01569 1.26609 -0.89006 -3.08510 1.04193 -1.73999 0.10147 0.21717 2.05864 1.80682 -0.07525 -0.11956 -2.00163 -1.64427 0.09815 2.58484 -1.95593 0.00722 1.74964 -1.99999 2.45109 2.00453 0.17242 0.30797 -1.52413 1.01881 3.03003 -0.70882 -1.50583 0.55100 2.66709 2.63837 -1.58799 0.52810 0.09520 1.90325 2.35799 -2.11715 0.68276 -1.22723 0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00007 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00018 -0.00018 -0.00002 0.00002 0.00008 -0.00000 0.00283 0.00027 -0.00094 -0.00048 0.00003 0.00044 -0.00016 -0.00000 0.00002 0.00067 0.00003 -0.00004 -0.00001 0.00004 -0.00021 0.00011 -0.00024 -0.00015 0.00030 -0.00005 0.00005 -0.00287 0.00187 -0.00240 0.00347 -0.00060 -0.00129 -0.00050 -0.00011 -0.00058 0.00057 0.00003 0.00005 0.00096 -0.00442 -0.00066 0.00053 -0.00006 -0.00143 -0.00013 0.00130 -0.00006 -0.00017 -0.00012 -0.00002 0.00008 0.00026 -0.00001 -0.00053 0.00026 0.00095 0.00089 -0.00020 0.00055 -0.00045 -0.00061 -0.00010 -0.00029 -0.00015 0.00078 0.00084 0.00212 0.00105 0.00234 0.00005 0.00008 0.00005 0.00009 -0.00209 -0.00205 -0.00236 -0.00233 -0.00093 -0.00145 0.00311 0.00260 0.00074 0.00022 -0.00277 -0.00297 0.00175 0.00154 0.00220 0.00200 -0.00760 -0.00424 -0.00490 -0.00180 -0.00189 -0.00199 0.00043 0.00035 0.00024 0.00227 0.00286 -0.00128 -0.00069 0.00549 0.00603 0.00002 0.00003 0.00018 -0.00018 -0.00002 0.00002 0.00008 -0.00000 0.00283 0.00027 -0.00094 -0.00048 0.00003 0.00044 -0.00016 -0.00000 0.00002 0.00067 0.00003 -0.00004 -0.00001 0.00004 -0.00021 0.00011 -0.00024 -0.00015 0.00030 -0.00005 0.00004 -0.00287 0.00187 -0.00240 0.00347 -0.00060 -0.00129 -0.00050 -0.00011 -0.00058 0.00057 0.00003 0.00005 0.00096 -0.00442 -0.00066 0.00053 -0.00006 -0.00144 -0.00013 0.00130 -0.00006 -0.00017 -0.00012 -0.00002 0.00008 0.00026 -0.00001 -0.00053 0.00026 0.00095 0.00089 -0.00020 0.00055 -0.00044 -0.00061 -0.00010 -0.00029 -0.00015 0.00078 0.00084 0.00212 0.00105 0.00234 0.00005 0.00008 0.00005 0.00009 -0.00209 -0.00205 -0.00236 -0.00233 -0.00093 -0.00144 0.00311 0.00260 0.00074 0.00022 -0.00277 -0.00297 0.00175 0.00154 0.00221 0.00200 -0.00760 -0.00424 -0.00490 -0.00180 -0.00189 -0.00199 0.00043 0.00035 0.00024 0.00227 0.00285 -0.00127 -0.00069 0.00549 0.00603 1.92638 1.95807 1.93492 2.98749 2.85835 1.83120 1.86653 1.82353 3.38771 3.52712 3.32281 2.91657 1.82378 2.73740 1.85993 1.83925 1.82403 3.36404 1.85744 1.85098 1.84465 1.83586 2.69417 2.71964 2.65989 1.82765 1.82911 1.89855 1.86097 1.71336 1.64800 2.16667 2.24548 1.69763 1.86277 2.02222 1.94812 1.73631 1.73406 1.82133 1.85617 1.92653 2.17343 1.84294 1.75919 1.82483 2.79967 1.76589 1.78349 1.80241 1.89557 1.94589 1.95411 1.87020 1.90954 1.88650 3.03507 3.03289 2.98864 3.05063 2.89495 3.03640 3.27537 3.20978 2.95575 3.10506 3.04025 3.01647 1.26693 -0.88794 -3.08405 1.04427 -1.73994 0.10156 0.21723 2.05872 1.80473 -0.07731 -0.12192 -2.00396 -1.64520 0.09670 2.58795 -1.95333 0.00796 1.74986 -2.00276 2.44812 2.00628 0.17396 0.31018 -1.52213 1.01121 3.02579 -0.71372 -1.50763 0.54912 2.66510 2.63880 -1.58764 0.52834 0.09747 1.90610 2.35672 -2.11784 0.68824 -1.22120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.004866 0.001687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.634427e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.6222173090 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) -0.0274218555 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.019385 0.000000 1.036153 1.627793 0.000000 2.876907 1.986235 3.277137 0.000000 3.719204 3.188104 3.207347 3.096776 0.000000 3.936254 3.458773 3.416784 3.056924 0.987683 0.000000 2.564468 2.941842 3.085744 3.503301 5.317218 5.066463 0.000000 1.023817 1.618631 1.674793 2.935283 4.265163 4.260567 1.543636 0.000000 4.628031 4.061951 4.104494 3.831697 0.964971 1.565890 6.274653 5.217647 0.000000 2.974711 3.236644 3.712679 3.687371 5.915684 5.729636 0.965083 2.043402 6.857180 0.000000 2.591449 1.581004 2.966853 0.969017 2.753038 3.024419 3.918518 2.980359 3.449851 4.104510 0.000000 2.884073 1.993136 2.911150 1.542968 1.791204 2.167189 4.410345 3.384361 2.467098 4.767828 0.984317 0.000000 4.135442 4.488854 3.400604 4.950108 4.119323 3.554980 4.149761 3.923397 4.831390 5.109454 5.174617 4.789459 0.000000 3.942592 4.324999 3.416143 4.703970 4.520876 3.919418 3.408360 3.499821 5.322001 4.363383 5.059671 4.847239 0.973288 0.000000 4.977399 5.406084 4.211452 5.912019 4.939636 4.372716 4.871195 4.744182 5.575667 5.835219 6.136097 5.730948 0.965223 1.551706 0.000000 2.543914 2.907916 1.512584 4.153766 2.808723 2.990202 4.246336 3.061243 3.558050 5.017922 3.837621 3.388958 2.754245 3.197866 3.434940 0.000000 2.978987 3.377143 2.013737 4.353986 3.131907 2.996723 4.066184 3.192270 3.893274 4.943088 4.248870 3.807462 1.779820 2.306200 2.461587 0.982902 0.000000 2.848108 2.864659 1.949555 3.766511 1.866328 2.176273 4.649543 3.447377 2.579630 5.377374 3.393251 2.746142 3.095896 3.594497 3.844589 0.979515 1.552274 0.000000 4.477709 4.164907 4.026402 3.476654 2.728207 1.758855 4.672037 4.397324 3.261482 5.413630 3.889683 3.342970 2.831341 2.981548 3.576725 3.700625 3.231820 3.249895 0.000000 4.342890 4.252647 3.746946 3.989574 3.035821 2.170842 4.501592 4.228485 3.637921 5.348973 4.328763 3.798347 1.891053 2.183566 2.605341 3.227558 2.563211 2.980979 0.976153 0.000000 4.019527 3.672813 3.772580 2.817323 3.028647 2.180448 3.896292 3.791594 3.711737 4.572012 3.405396 3.089796 3.021552 2.869658 3.854880 3.819986 3.395720 3.479224 0.971475 1.527131 0.000000 3.434943 3.531453 3.728666 3.356594 5.144250 4.648905 1.448341 2.536369 6.051606 2.014779 4.044311 4.399430 3.775182 2.943138 4.494417 4.576420 4.179532 4.801450 3.822359 3.754389 2.966928 0.000000 3.995950 4.273615 3.937954 4.297596 5.284211 4.660970 2.334349 3.186649 6.159412 3.139828 4.904803 5.013494 2.775347 1.829845 3.311817 4.364193 3.700944 4.695987 3.544657 3.168821 2.937708 1.425803 0.000000 3.332348 3.033100 3.570446 2.197938 4.096580 3.569790 2.386718 2.752177 4.937626 2.841570 3.019024 3.285260 3.835888 3.255061 4.696374 4.311638 4.029794 4.236904 2.869247 3.134237 1.915227 1.439113 2.305231 0.000000 4.661899 4.681756 5.081957 4.190436 6.355161 5.811730 2.367346 3.724901 7.222290 2.432512 4.995825 5.468123 4.990175 4.096228 5.610297 5.983426 5.570699 6.180349 4.823675 4.866935 3.920982 1.407680 2.312449 2.304478 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:.5361,-1.4844,1.642;.8128,-1.9385,.7723;1.1442,-.6481,1.7074;.4607,-2.0393,-1.1799;3.0313,-.3409,-.8678;2.4258,.2984,-1.3152;-1.8802,-.8052,1.1159;-.428,-1.1792,1.4821;3.8719,-.3016,-1.34;-2.3895,-1.6249,1.1225;1.2126,-2.3997,-.6862;1.9447,-1.7649,-.859;.5375,2.5412,.6953;-.3785,2.217,.6385;.4842,3.4523,1.0094;2.1237,.5032,1.6527;1.5949,1.2885,1.3884;2.6356,.27,.8508;1.0826,1.3242,-1.8023;1.0009,1.9105,-1.0262;.324,.7244,-1.7096;-2.0525,-.0798,-.1258;-1.8867,1.3124,.1335;-1.0574,-.452,-1.0965;-3.3214,-.3017,-.6935; 0.8550715 0.5303663 0.4741228 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= 1.77D-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 -860.076766838907 -860.076766839 1 8.572821007042e+02 -3.678060874590e+03 1.141097355094e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.58D+01 9.58D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D+00 1.57D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D-02 1.78D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.41D-05 8.83D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-07 2.74D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-10 9.79D-07. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.78D-13 3.63D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.957 1.166 93.873 -0.592 2.084 90.458 92.685 1.337 88.864 -0.500 2.265 84.538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4506.500S Tue Apr 25 09:41:13 2023 -24.64698 -24.64509 -24.64075 -19.17434 -19.13942 -19.13497 -19.13161 -19.12990 -19.12631 -19.12420 -6.85726 -1.19851 -1.15623 -1.15319 -1.07971 -1.03267 -1.02694 -1.01865 -1.01521 -1.01121 -1.00380 -0.58164 -0.57342 -0.56386 -0.55229 -0.54793 -0.53857 -0.53366 -0.53298 -0.52136 -0.50169 -0.49761 -0.44406 -0.43599 -0.42738 -0.42374 -0.42080 -0.41330 -0.40256 -0.40120 -0.39066 -0.38887 -0.38060 -0.37118 -0.36199 -0.33705 -0.33484 -0.33339 -0.33030 -0.32706 -0.32391 -0.00458 0.02070 0.02761 0.03323 0.05684 0.07488 0.08104 0.09038 0.10737 0.11026 0.12338 0.12713 0.13436 0.14381 0.14792 0.15750 0.16254 0.16682 0.17382 0.17977 0.18639 0.19888 0.20810 0.20964 0.21126 0.21586 0.22447 0.22703 0.23635 0.23829 0.24828 0.24984 0.25059 0.25945 0.26570 0.27237 0.27675 0.27785 0.28353 0.28689 0.29290 0.30045 0.30630 0.30840 0.31248 0.31760 0.32420 0.34603 0.35257 0.36874 0.38644 0.40320 0.41411 0.42541 0.43697 0.44680 0.45471 0.46182 0.50141 0.50374 0.50736 0.52258 0.52771 0.53143 0.53671 0.54530 0.56208 0.56684 0.57583 0.57670 0.59000 0.59949 0.60706 0.64326 0.65270 0.66548 0.66803 0.67585 0.70473 0.76285 0.93311 0.94867 0.95311 0.95737 0.97094 0.97820 0.98869 1.00105 1.00679 1.01853 1.02078 1.03962 1.04312 1.05037 1.06085 1.07582 1.08631 1.08912 1.10193 1.11425 1.13036 1.16502 1.18243 1.20509 1.21773 1.26694 1.28302 1.29740 1.30155 1.31243 1.32505 1.33534 1.34124 1.35321 1.35930 1.37457 1.38137 1.39116 1.39900 1.40524 1.42084 1.42133 1.43731 1.44175 1.44872 1.47106 1.48810 1.50342 1.51938 1.53771 1.54715 1.56195 1.57890 1.58598 1.60113 1.61608 1.62917 1.64371 1.65836 1.68519 1.70003 1.73583 1.74105 1.76529 1.78240 1.80166 1.81750 1.84201 1.86615 1.99941 2.02284 2.03209 2.04149 2.04877 2.06441 2.09052 2.16352 2.19021 2.19243 2.21306 2.25276 2.26734 2.28756 2.33360 2.35385 2.38755 2.40769 2.43375 2.44456 2.48658 2.53335 2.54749 2.65623 2.66296 2.68255 2.70956 2.72286 2.76086 2.76379 2.80142 2.82724 2.85660 2.87418 2.92980 3.06625 3.09770 3.10490 3.10967 3.11644 3.13074 3.14255 3.15348 3.15974 3.16352 3.17719 3.19700 3.20949 3.28812 3.30110 3.31379 3.32241 3.33904 3.35037 3.37762 3.49324 3.50476 3.65719 3.67744 3.71095 3.71900 3.74112 3.78943 3.80242 3.81304 3.81931 3.83948 3.84973 3.85645 3.87172 3.88810 3.89966 3.90886 3.92314 3.92745 3.94289 3.95046 3.95509 3.96695 4.09375 4.21980 4.22549 4.35487 4.65484 4.65847 4.97751 4.98952 5.00307 5.02017 5.04442 5.05577 5.21593 5.29582 5.39735 5.39965 5.44227 5.45730 5.48197 5.55928 5.63673 5.64416 5.66060 5.66747 5.68152 5.72808 5.74876 6.31113 6.32523 6.35820 6.40585 6.42120 6.45974 6.50151 6.62708 6.66422 14.55122 49.88322 49.90346 49.91616 49.92336 49.93696 49.94663 49.97503 66.82813 66.84239 66.85735 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 -0.684983 0.437386 0.490118 0.313048 -0.772503 0.402697 -0.846522 0.543300 0.362990 0.345954 -0.645936 0.394762 -0.710490 0.326836 0.370127 -0.706949 0.406492 0.360300 -0.665719 0.350265 0.318208 1.046835 -0.481688 -0.485577 -0.468952 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 0.785820 -0.006816 -0.500568 0.061874 -0.013528 0.059843 0.002755 1.046835 -0.481688 -0.485577 -0.468952 -0.00000 2.48260569e+00 3.54378803e-01 5.89517039e-01 9.79570602e+01 1.16615055e+00 9.38734591e+01 -5.92495102e-01 2.08425820e+00 9.04580794e+01 -14.9841 -0.0015 -0.0014 -0.0011 7.6726 19.0033 47.1253 51.7592 62.8409 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 46.1751 51.3331 62.8108 68.9024 80.4791 89.0199 100.4949 118.5750 140.2884 154.3403 165.5081 174.2950 209.8738 212.3668 231.2821 242.7764 252.8170 275.5835 280.5543 315.5644 324.9218 340.1946 359.1612 376.3895 405.4037 442.3545 466.2570 485.9233 488.7367 500.5496 512.3442 538.0040 563.1570 575.4716 633.0543 662.0594 737.1548 741.6758 793.3332 858.1722 887.0667 894.2080 908.9627 975.5458 981.4664 1024.3047 1144.7263 1372.6348 1587.9190 1605.0208 1649.9784 1659.4704 1669.1461 1703.8269 1773.1670 2413.5678 2646.3856 2837.3716 3331.7376 3430.5982 3450.6701 3532.5165 3585.5969 3661.4496 3709.0838 3769.0760 3822.5983 3832.3289 3837.2434 8.3042 7.2186 10.9302 6.4778 6.4680 6.6325 7.6706 6.5980 6.3278 4.8673 2.8445 2.9492 3.8700 5.2335 5.2576 5.5000 1.5527 4.9222 1.4402 4.6454 1.2054 10.1064 1.4187 3.5521 1.0374 1.0836 1.1038 5.6857 1.1093 7.3592 8.1590 1.1295 1.0601 1.0625 1.0828 1.0302 2.1035 1.7751 1.0640 1.0366 1.2320 2.1797 3.4420 1.1366 1.2554 8.4424 1.5989 1.1048 1.0798 1.0729 1.0706 1.0691 1.0721 1.0365 1.0482 1.1132 1.1092 1.0385 1.0659 1.0643 1.0617 1.0705 1.0595 1.0561 1.0702 1.0663 1.0657 1.0672 1.0724 0.0104 0.0112 0.0254 0.0181 0.0247 0.0310 0.0456 0.0547 0.0734 0.0683 0.0459 0.0528 0.1004 0.1391 0.1657 0.1910 0.0585 0.2202 0.0668 0.2726 0.0750 0.6891 0.1078 0.2965 0.1005 0.1249 0.1414 0.7910 0.1561 1.0864 1.2619 0.1926 0.1981 0.2073 0.2557 0.2661 0.6735 0.5753 0.3945 0.4498 0.5712 1.0269 1.6755 0.6373 0.7125 5.2189 1.2345 1.2265 1.6042 1.6285 1.7172 1.7346 1.7599 1.7728 1.9418 3.8207 4.5768 4.9258 6.9713 7.3803 7.4480 7.8706 8.0252 8.3416 8.6749 8.9246 9.1752 9.2346 9.3035 5.1044 4.9481 0.3403 2.9786 3.5882 9.5529 4.7118 3.8198 13.3056 15.4180 34.8146 9.6969 84.4011 27.3744 155.5507 28.9932 151.6139 252.1039 79.1594 171.8375 60.3983 11.7979 96.8971 86.4569 85.8166 113.2929 175.8817 13.0808 99.4982 61.2680 27.6080 58.0336 237.8706 200.6396 238.6693 292.3818 32.1484 199.0882 122.3214 275.8507 55.8065 510.4537 249.8420 159.2572 531.1723 720.3309 307.1812 560.9007 152.7793 206.1133 34.8843 103.7177 168.8908 47.7513 157.6652 3383.4940 2873.8283 1398.1532 1059.2514 953.2480 935.3871 948.4940 568.5181 398.1669 513.9576 251.7259 137.1180 127.6119 201.7359 -0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.12 0.05 -0.03 0.05 0.05 -0.02 0.07 -0.01 0.09 0.08 -0.03 0.03 -0.09 -0.29 -0.08 -0.07 -0.14 -0.02 0.09 -0.01 0.14 0.02 -0.36 -0.35 0.03 0.02 -0.01 0.05 0.01 0.03 0.05 0.12 -0.27 0.07 0.05 -0.14 0.02 0.12 -0.27 -0.15 0.08 -0.02 -0.09 0.10 -0.10 -0.07 0.04 0.05 0.09 -0.09 -0.12 0.08 -0.00 -0.19 0.08 -0.07 -0.06 -0.01 -0.03 0.06 0.04 -0.09 0.37 -0.01 0.12 0.01 -0.01 0.15 -0.02 0.04 -0.00 -0.17 0.03 0.06 -0.19 0.04 -0.01 -0.08 0.15 0.17 -0.24 0.25 0.02 0.17 0.20 -0.05 0.15 0.03 0.09 0.04 0.03 0.02 -0.11 0.25 0.06 0.17 -0.03 0.13 0.16 0.10 0.11 -0.20 0.15 0.07 -0.10 -0.03 -0.07 -0.07 -0.05 -0.03 -0.08 0.00 -0.03 -0.17 0.01 0.03 0.09 0.00 -0.00 0.02 0.12 0.05 0.15 0.10 -0.24 0.08 0.04 -0.20 0.04 0.10 -0.23 0.04 -0.09 0.03 0.02 -0.09 0.05 -0.07 -0.18 -0.01 -0.05 -0.15 -0.01 0.16 0.03 0.08 0.05 0.07 0.06 0.07 0.02 0.08 0.07 0.07 -0.08 0.05 -0.07 0.12 0.04 -0.15 0.05 0.03 0.01 -0.12 -0.14 0.03 0.04 -0.00 -0.10 0.16 -0.01 0.10 -0.18 -0.21 0.08 0.02 0.11 0.04 0.05 0.07 0.15 0.08 0.13 0.17 0.01 0.15 0.08 0.09 0.09 0.08 0.05 0.11 0.11 0.09 0.15 0.04 0.06 0.08 -0.22 -0.06 0.03 -0.15 -0.03 0.01 -0.23 -0.05 0.08 -0.01 -0.06 -0.10 0.32 -0.11 -0.07 -0.23 -0.25 -0.25 -0.14 0.23 0.08 0.11 0.18 0.07 0.07 0.13 0.07 0.13 0.16 0.03 -0.21 0.10 0.13 0.03 -0.19 -0.04 0.06 -0.12 0.02 0.07 -0.11 -0.13 0.11 0.16 0.04 -0.01 -0.28 -0.12 0.25 -0.23 -0.24 -0.20 0.03 0.07 -0.14 -0.06 -0.03 -0.08 -0.03 0.09 -0.06 -0.08 0.08 -0.13 -0.00 -0.00 0.21 0.13 -0.03 0.17 0.10 -0.04 0.15 0.07 -0.05 0.13 -0.00 0.15 0.07 -0.05 0.18 0.08 0.03 0.02 -0.04 -0.03 -0.06 -0.10 -0.04 0.06 -0.07 0.12 -0.15 -0.05 -0.06 -0.02 0.02 0.00 -0.15 0.02 -0.03 -0.13 -0.05 0.05 -0.18 0.02 -0.19 -0.13 0.01 -0.16 -0.02 -0.00 -0.12 0.06 -0.01 0.01 0.04 -0.01 -0.06 -0.10 0.00 -0.11 -0.04 -0.07 0.05 0.07 0.01 -0.17 -0.11 0.02 -0.17 -0.12 -0.09 0.32 0.09 -0.08 0.27 0.08 -0.13 0.30 0.13 -0.15 0.14 -0.14 -0.12 0.16 -0.13 -0.09 0.14 -0.10 0.02 -0.05 0.26 0.02 0.03 0.19 0.00 -0.03 0.30 0.04 -0.01 0.02 0.09 -0.01 -0.02 0.04 -0.09 0.05 0.04 0.03 0.01 -0.09 0.07 0.00 -0.02 -0.00 0.06 -0.05 0.04 -0.05 0.37 -0.30 -0.01 0.15 0.01 -0.20 0.07 -0.02 -0.14 -0.14 0.01 -0.02 -0.08 0.06 -0.04 0.11 0.04 -0.29 -0.08 -0.03 -0.10 0.33 -0.07 0.20 0.28 -0.02 0.17 -0.04 -0.07 0.10 -0.05 -0.04 0.09 -0.01 -0.08 0.13 0.07 -0.07 -0.16 0.08 -0.05 -0.12 0.06 -0.07 -0.17 -0.04 -0.09 0.08 -0.01 -0.09 0.08 -0.02 -0.10 0.12 -0.08 0.05 -0.01 -0.10 0.04 0.06 -0.04 0.06 0.04 -0.06 0.08 -0.08 -0.11 0.16 -0.02 -0.16 0.20 -0.06 -0.07 0.14 -0.03 -0.16 0.45 -0.02 0.16 0.04 -0.09 0.14 0.04 -0.06 -0.24 -0.03 0.10 -0.13 0.13 0.07 0.12 0.01 -0.15 -0.11 -0.11 -0.01 -0.19 0.29 -0.09 -0.09 0.18 -0.08 0.07 -0.02 0.04 0.09 -0.06 0.07 0.04 -0.01 0.01 0.10 -0.01 -0.05 0.15 0.03 -0.04 0.10 -0.04 -0.04 0.01 -0.06 0.05 0.03 -0.05 0.04 0.04 -0.09 0.09 -0.03 -0.08 0.04 0.07 -0.10 0.00 0.07 -0.22 0.18 0.04 -0.00 -0.14 -0.06 -0.18 0.21 -0.04 -0.13 0.18 -0.08 -0.15 0.12 -0.04 0.27 0.18 0.16 0.01 -0.12 0.21 0.07 -0.10 0.07 -0.01 -0.00 -0.04 -0.14 0.14 0.18 -0.04 -0.10 -0.07 0.07 0.10 -0.04 0.17 0.10 -0.00 0.13 0.12 -0.04 0.09 -0.04 -0.05 0.11 -0.06 -0.01 0.06 0.04 -0.17 -0.11 -0.17 -0.16 -0.10 -0.17 -0.14 -0.11 -0.15 0.21 0.15 0.05 0.13 0.09 0.09 0.19 0.16 -0.09 0.00 -0.03 -0.01 0.05 -0.02 -0.07 -0.09 -0.06 -0.09 -0.07 -0.01 0.13 -0.07 0.12 -0.14 -0.04 0.06 -0.10 -0.05 0.08 -0.09 0.10 -0.29 -0.11 -0.06 -0.05 0.03 0.05 0.06 0.04 -0.11 -0.01 0.06 -0.09 0.08 -0.10 -0.03 -0.12 0.07 -0.07 -0.04 0.06 0.10 -0.15 -0.00 0.04 -0.08 -0.01 0.02 -0.05 -0.08 0.04 -0.13 -0.07 -0.06 0.01 -0.27 0.10 0.03 0.06 0.13 0.05 0.05 0.08 0.00 0.06 0.23 0.36 -0.03 0.12 0.18 0.10 0.21 0.35 -0.29 -0.06 -0.06 0.02 0.01 -0.06 -0.01 -0.08 -0.13 0.05 -0.10 0.01 0.06 -0.07 -0.03 -0.01 -0.05 -0.02 -0.01 -0.05 -0.08 0.03 0.03 -0.02 -0.02 -0.04 0.03 -0.01 -0.07 0.03 0.03 -0.01 -0.02 -0.02 -0.07 -0.00 -0.03 -0.07 0.03 -0.07 -0.01 -0.03 -0.01 0.03 0.02 0.02 0.01 0.04 0.03 0.28 0.24 -0.08 0.23 0.37 0.05 0.43 0.33 -0.31 0.09 -0.10 0.06 0.20 -0.03 0.09 0.06 -0.12 0.05 -0.04 0.01 0.12 0.06 0.05 0.10 -0.07 0.05 0.20 -0.05 -0.02 -0.02 -0.14 -0.02 -0.02 -0.03 0.05 -0.02 -0.04 -0.17 -0.02 -0.00 -0.07 -0.03 0.04 0.01 -0.08 -0.06 -0.08 0.07 0.05 0.03 -0.02 -0.04 -0.09 -0.16 -0.08 -0.04 -0.03 0.01 0.00 0.00 -0.01 -0.07 -0.02 -0.26 -0.45 -0.58 -0.05 0.04 0.03 0.07 0.11 0.02 0.03 0.17 0.01 -0.04 -0.04 -0.08 -0.05 -0.03 -0.07 -0.05 0.02 -0.25 -0.04 0.07 0.20 -0.05 0.03 0.11 0.07 0.09 0.28 -0.01 -0.01 0.07 -0.03 -0.04 0.09 -0.02 -0.00 0.03 0.02 0.01 0.00 0.03 0.01 -0.00 0.02 -0.00 0.01 0.02 0.03 -0.00 0.03 -0.03 0.03 0.00 -0.04 0.02 0.05 -0.05 0.01 -0.04 -0.01 0.03 -0.05 0.09 0.04 -0.10 0.09 0.07 0.00 0.01 -0.00 0.04 -0.01 0.03 0.01 0.29 0.16 0.01 0.00 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.10 -0.07 -0.17 -0.11 -0.05 -0.12 -0.10 0.13 -0.73 0.09 -0.08 -0.07 0.10 -0.07 -0.01 0.01 -0.08 -0.13 -0.03 0.01 0.20 -0.11 -0.08 0.28 -0.02 -0.02 0.07 0.02 0.01 -0.00 0.04 0.01 0.01 0.02 -0.01 0.01 0.02 0.07 -0.03 -0.03 -0.11 -0.02 -0.02 -0.07 -0.06 -0.02 -0.18 0.06 0.01 0.01 -0.01 0.08 -0.04 0.01 0.12 -0.05 -0.04 -0.01 -0.00 0.00 -0.02 -0.05 -0.01 0.11 -0.05 0.07 -0.05 0.02 0.02 -0.02 0.01 0.03 0.01 -0.03 0.03 -0.18 0.21 0.07 -0.09 -0.02 -0.05 -0.52 0.34 -0.37 0.20 -0.08 0.08 0.24 -0.04 0.19 0.10 -0.06 0.01 -0.02 -0.00 -0.17 -0.08 -0.01 -0.17 0.01 -0.05 -0.17 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 0.03 -0.01 -0.07 0.04 0.04 -0.07 -0.03 0.11 -0.06 0.02 0.04 -0.18 -0.18 0.04 0.30 0.12 -0.17 0.16 0.06 -0.04 0.03 -0.01 -0.01 -0.08 0.05 -0.02 0.27 0.42 -0.19 0.03 -0.00 -0.01 -0.17 -0.25 -0.03 -0.13 -0.36 -0.14 0.02 -0.03 -0.04 0.00 0.01 -0.01 0.05 0.03 -0.19 -0.07 0.05 0.17 -0.06 0.04 0.12 0.05 0.11 0.24 -0.09 0.06 0.02 -0.07 0.00 0.06 -0.03 -0.01 0.05 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.02 -0.02 0.01 -0.01 0.02 0.34 -0.17 0.04 0.27 -0.11 -0.05 0.26 -0.08 0.02 -0.08 0.03 0.14 0.10 -0.03 0.03 0.10 -0.03 0.05 -0.13 0.02 0.01 0.39 -0.20 0.14 0.07 -0.04 -0.01 -0.07 -0.01 -0.03 -0.04 -0.03 0.04 -0.01 -0.08 -0.05 0.05 0.02 -0.07 0.02 0.11 -0.00 0.19 -0.13 0.38 0.01 0.05 0.02 -0.08 -0.03 -0.06 0.10 0.08 0.07 -0.07 0.10 0.01 0.01 0.13 -0.02 -0.05 0.09 0.11 -0.10 0.00 0.01 -0.10 0.02 -0.03 -0.05 -0.07 0.07 -0.07 0.10 -0.15 0.08 -0.05 0.01 0.07 -0.04 -0.01 0.06 -0.03 0.04 -0.13 -0.19 0.05 -0.17 0.23 -0.16 -0.26 0.21 -0.11 -0.05 0.00 0.01 0.09 -0.06 0.04 -0.14 0.45 -0.08 -0.05 0.00 0.01 -0.05 -0.07 0.01 -0.13 -0.01 -0.11 0.00 0.06 0.08 0.03 -0.01 -0.02 -0.11 0.06 0.07 0.01 0.03 0.08 -0.03 0.04 0.20 -0.10 0.11 -0.02 0.32 -0.21 -0.01 0.19 -0.11 -0.10 0.24 -0.13 -0.12 -0.04 -0.01 0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.03 -0.03 0.02 -0.03 -0.06 -0.01 -0.03 -0.06 -0.01 -0.03 -0.02 -0.07 0.00 -0.02 -0.07 -0.03 0.00 0.04 0.02 -0.03 0.05 0.06 0.01 -0.00 -0.00 -0.06 0.03 -0.03 -0.08 -0.06 -0.13 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.02 0.02 -0.05 0.04 -0.12 -0.01 -0.09 -0.04 -0.11 -0.29 0.83 0.08 -0.02 0.01 0.04 -0.08 -0.08 0.11 -0.05 0.05 0.01 -0.01 0.04 0.05 0.17 -0.10 -0.01 0.03 0.19 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.04 -0.16 -0.26 -0.02 -0.08 -0.39 -0.15 -0.19 -0.18 -0.10 -0.24 0.02 0.05 0.10 0.07 0.04 0.04 0.01 0.01 -0.02 -0.01 -0.06 -0.17 -0.18 -0.05 -0.17 -0.14 -0.23 0.13 0.11 -0.13 0.04 0.27 -0.15 0.03 0.13 0.06 -0.08 0.06 0.03 0.02 0.05 0.16 0.04 -0.27 0.02 0.15 -0.10 -0.02 0.12 -0.11 0.06 0.17 -0.07 -0.01 0.00 -0.00 -0.02 -0.07 0.06 0.02 -0.04 -0.04 0.02 -0.00 0.00 0.02 0.00 -0.00 0.02 0.03 -0.01 0.01 -0.03 0.03 -0.01 -0.02 -0.04 0.03 0.04 -0.08 -0.05 -0.02 0.04 0.06 0.09 -0.01 -0.03 -0.10 -0.08 0.00 -0.03 -0.03 0.00 -0.01 -0.00 -0.02 -0.04 -0.03 0.30 0.66 0.58 -0.07 0.04 0.03 0.00 0.05 0.05 0.10 -0.09 -0.04 0.01 -0.01 -0.02 0.02 -0.04 -0.02 -0.02 -0.07 0.14 0.01 0.04 0.04 -0.02 0.03 0.07 -0.13 -0.02 -0.04 -0.01 0.01 0.01 0.02 0.03 -0.00 -0.02 0.02 0.05 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.15 -0.15 0.18 -0.08 -0.15 0.23 -0.22 -0.20 0.16 0.04 0.16 -0.00 -0.02 0.00 0.03 -0.02 -0.02 -0.00 0.01 -0.08 -0.05 -0.19 -0.18 0.06 -0.02 -0.02 0.03 -0.47 0.22 0.21 0.05 -0.05 -0.17 0.06 -0.01 0.00 0.04 -0.05 0.03 -0.02 0.09 0.08 0.22 -0.04 0.03 0.17 0.27 -0.06 0.06 0.17 -0.12 0.03 0.14 -0.10 -0.00 -0.00 0.00 -0.01 -0.05 0.04 -0.01 0.01 -0.05 -0.02 -0.00 -0.01 -0.04 0.01 -0.05 0.03 -0.00 0.05 -0.03 0.05 0.01 -0.03 -0.00 -0.02 -0.03 0.00 -0.02 0.02 -0.05 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.03 0.01 0.00 -0.01 0.07 -0.03 0.01 0.04 0.03 0.25 -0.13 -0.13 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.06 0.00 -0.01 -0.24 0.51 0.20 0.59 -0.00 0.11 0.02 -0.00 0.02 -0.08 -0.09 -0.06 0.02 -0.03 0.02 0.01 0.00 -0.02 -0.15 -0.16 0.09 0.05 -0.07 -0.25 0.02 0.01 -0.00 -0.03 0.01 0.02 -0.00 -0.05 -0.00 0.02 0.02 -0.01 -0.06 -0.13 0.07 -0.14 -0.08 0.02 -0.01 -0.21 0.08 0.08 -0.07 -0.17 0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.04 0.33 0.21 -0.00 0.09 0.12 0.02 0.04 0.05 0.25 0.15 0.30 0.03 -0.02 -0.05 0.03 -0.00 0.03 0.02 -0.02 0.00 0.09 -0.21 0.08 -0.16 -0.03 0.01 0.04 0.13 -0.03 -0.02 0.09 -0.01 -0.01 0.13 -0.06 0.01 0.01 0.01 -0.04 -0.02 0.03 -0.03 0.05 -0.12 -0.00 0.00 -0.00 0.11 -0.06 0.30 -0.25 -0.02 -0.24 0.14 -0.16 -0.25 -0.05 -0.05 -0.00 -0.06 -0.04 -0.01 -0.01 -0.11 0.02 0.01 -0.02 -0.04 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.05 0.02 0.00 -0.01 0.10 -0.04 0.02 -0.02 0.04 0.67 -0.37 -0.39 -0.00 0.01 -0.00 -0.01 0.02 0.02 0.04 -0.01 0.01 0.13 -0.23 -0.09 -0.26 -0.00 -0.05 -0.01 0.04 -0.02 -0.01 0.05 0.03 -0.04 0.06 -0.04 -0.00 0.00 0.01 0.08 0.08 -0.04 0.00 0.02 0.14 0.01 0.02 -0.00 -0.07 0.02 -0.01 0.00 -0.07 0.03 0.00 0.04 0.01 -0.02 0.06 -0.04 0.04 0.03 0.02 -0.06 0.09 -0.04 -0.05 0.01 0.08 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.24 0.00 -0.04 -0.07 -0.02 -0.12 0.00 -0.03 0.00 -0.43 0.43 0.60 -0.01 0.02 0.03 -0.03 0.02 -0.01 0.03 0.02 -0.00 0.09 -0.16 0.04 -0.15 -0.01 0.04 -0.03 -0.04 0.00 0.06 0.02 0.02 -0.02 -0.06 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 0.03 -0.02 0.01 0.01 -0.02 -0.03 -0.17 -0.02 0.10 -0.01 -0.15 -0.00 0.03 0.12 -0.08 -0.00 -0.00 -0.02 0.02 -0.06 0.02 -0.00 -0.00 -0.05 0.13 0.48 0.16 0.01 -0.01 0.02 -0.29 -0.16 0.18 0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.16 0.26 -0.28 0.04 -0.02 -0.02 -0.01 -0.02 0.01 0.22 -0.24 0.16 0.01 0.01 0.00 0.04 -0.09 0.05 -0.08 -0.01 0.03 -0.01 -0.00 -0.01 0.03 0.01 -0.05 0.09 0.01 0.05 0.01 -0.01 0.00 -0.05 -0.06 0.04 -0.23 0.25 -0.33 -0.00 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 -0.03 0.01 0.02 -0.02 -0.01 0.07 0.25 0.08 -0.01 0.01 0.00 -0.04 -0.06 -0.04 0.01 0.00 0.01 -0.00 0.03 -0.03 -0.03 -0.00 -0.03 0.01 0.01 0.05 -0.01 -0.01 0.00 0.11 -0.11 0.10 -0.03 -0.03 0.03 -0.12 0.30 -0.40 0.18 0.04 -0.13 0.01 -0.00 0.00 -0.08 -0.07 -0.00 0.01 0.03 -0.01 0.01 -0.00 -0.02 0.41 0.25 -0.17 -0.05 0.14 0.52 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.03 0.06 -0.10 0.05 0.01 -0.00 -0.03 0.01 0.44 0.32 -0.02 0.04 -0.02 0.23 0.03 -0.34 -0.00 0.01 -0.01 0.01 -0.00 -0.09 0.12 -0.38 0.20 0.01 0.00 -0.01 0.00 -0.03 -0.00 0.11 -0.10 0.18 0.00 0.01 -0.02 0.02 -0.06 0.09 -0.02 -0.04 0.10 0.01 -0.00 0.01 -0.03 0.05 0.25 -0.19 0.12 -0.15 -0.01 0.00 0.01 -0.00 -0.18 0.15 0.09 -0.13 -0.03 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.11 -0.02 0.05 -0.10 0.11 -0.03 -0.07 0.14 0.22 -0.01 -0.00 -0.00 0.02 0.08 0.07 -0.11 -0.14 -0.09 -0.04 -0.22 -0.01 -0.02 0.02 -0.01 -0.43 0.06 -0.44 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.01 -0.01 0.01 0.00 -0.03 -0.09 -0.08 -0.01 -0.02 0.01 -0.00 0.00 0.11 0.03 -0.12 0.09 -0.11 0.09 0.01 0.01 -0.00 -0.04 0.13 -0.10 0.13 -0.12 0.16 0.09 0.16 0.08 -0.03 0.29 0.03 -0.16 -0.16 -0.04 0.23 -0.11 0.06 0.00 0.01 0.01 -0.05 0.06 -0.04 0.02 -0.01 0.03 0.03 -0.22 -0.22 0.02 0.01 0.01 -0.01 -0.17 -0.21 -0.00 -0.04 0.02 -0.00 0.01 0.07 0.04 -0.10 0.04 -0.05 -0.00 0.01 -0.01 0.01 0.00 -0.05 0.05 -0.03 0.00 0.01 -0.00 -0.01 0.07 -0.29 -0.02 -0.03 0.11 0.01 -0.01 0.00 -0.09 0.00 0.24 -0.19 0.12 -0.17 -0.01 -0.02 0.01 0.27 -0.23 0.20 -0.37 0.40 -0.28 0.02 -0.01 0.02 -0.01 0.02 -0.01 -0.02 -0.00 0.00 0.04 0.01 -0.00 -0.02 0.00 0.00 0.12 -0.04 0.08 0.01 -0.04 0.05 -0.24 -0.24 0.22 0.02 -0.01 0.01 -0.04 -0.04 0.05 0.20 0.02 -0.22 0.02 0.08 -0.25 0.00 0.10 -0.01 0.15 0.06 -0.05 0.02 0.02 -0.00 -0.19 0.21 -0.21 -0.02 -0.01 0.01 -0.04 0.06 -0.18 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 -0.06 0.01 -0.04 0.01 0.01 -0.01 -0.00 0.09 -0.04 0.03 -0.21 0.24 -0.16 -0.17 0.11 -0.05 0.23 0.12 0.09 -0.10 -0.02 0.29 -0.18 -0.18 -0.14 0.04 -0.02 0.03 -0.02 0.02 -0.03 0.10 -0.04 0.04 0.04 -0.11 -0.17 0.01 -0.00 0.01 -0.08 -0.12 -0.04 -0.18 0.24 -0.23 0.10 0.05 0.06 -0.02 0.03 -0.06 -0.27 0.30 -0.26 -0.01 0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 0.06 -0.22 -0.02 -0.01 0.03 0.01 0.01 -0.00 -0.09 -0.01 0.15 -0.08 0.13 -0.10 -0.01 -0.01 0.00 0.18 -0.06 0.06 -0.17 0.19 -0.03 0.05 0.07 -0.22 -0.05 0.02 0.24 0.28 -0.19 -0.10 -0.14 -0.08 0.19 -0.02 -0.00 -0.02 0.17 -0.10 0.11 -0.07 0.03 -0.01 -0.39 -0.04 0.62 0.00 -0.01 -0.00 0.05 0.04 0.01 -0.02 0.02 0.03 -0.02 -0.06 -0.15 0.05 0.02 0.09 0.05 -0.03 -0.02 0.04 -0.00 -0.01 -0.23 0.25 -0.23 0.00 0.00 0.01 -0.00 0.04 -0.17 -0.02 0.00 0.01 0.00 0.01 0.00 0.05 -0.02 -0.18 0.09 -0.13 0.10 -0.01 -0.02 0.01 0.07 -0.03 0.03 -0.17 0.18 -0.12 0.01 -0.01 0.00 -0.02 -0.02 -0.00 0.02 0.01 -0.03 0.01 0.02 0.01 -0.01 0.00 -0.00 0.05 -0.01 0.03 -0.02 0.01 0.00 -0.12 -0.07 0.14 0.02 -0.01 0.01 -0.08 -0.08 0.04 -0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.04 0.05 -0.09 -0.01 0.00 -0.02 0.01 0.01 -0.00 -0.07 0.07 -0.11 -0.02 -0.01 -0.03 -0.03 -0.08 0.64 0.13 0.02 -0.09 0.01 -0.01 -0.01 0.00 0.11 0.35 -0.21 0.18 -0.20 0.01 -0.01 -0.01 0.12 0.24 -0.19 -0.15 0.22 0.18 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.02 0.04 -0.04 -0.04 0.03 0.02 0.10 0.02 -0.15 -0.02 0.03 -0.02 0.10 -0.02 -0.23 0.00 0.01 -0.01 0.00 -0.03 0.04 0.10 -0.16 0.19 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.05 -0.06 0.08 -0.02 0.00 -0.00 0.00 -0.12 0.42 0.02 0.03 -0.09 -0.01 0.01 0.01 0.14 -0.02 -0.41 0.18 -0.32 0.24 0.00 -0.02 -0.01 0.30 -0.05 0.05 -0.21 0.26 0.07 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.04 -0.02 -0.00 0.06 0.05 -0.06 -0.00 0.01 -0.02 0.18 0.17 -0.02 -0.00 -0.00 -0.00 0.01 0.03 0.03 0.10 -0.20 0.16 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.13 0.01 -0.01 0.01 -0.01 0.06 -0.11 0.03 0.01 -0.06 0.00 0.00 0.01 -0.07 -0.05 -0.02 -0.04 -0.02 -0.02 0.02 -0.04 0.05 -0.46 0.49 -0.41 -0.24 0.24 -0.25 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.23 -0.27 0.10 0.21 -0.09 -0.32 -0.02 -0.03 0.01 -0.01 -0.02 -0.01 0.03 0.03 0.01 -0.00 -0.01 -0.01 0.03 0.14 0.06 0.06 0.10 0.12 -0.05 0.02 0.04 0.00 -0.00 -0.01 -0.14 0.26 0.33 0.00 0.00 -0.00 0.01 -0.03 0.08 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.12 -0.07 0.05 0.44 0.44 0.15 -0.00 -0.00 -0.00 0.07 -0.04 0.04 -0.03 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.07 0.04 -0.26 0.22 -0.25 0.03 -0.02 -0.08 -0.00 -0.00 -0.01 0.02 0.04 0.02 0.03 -0.06 0.12 -0.09 -0.27 0.05 0.02 0.01 0.03 0.11 -0.12 0.07 -0.01 0.00 -0.00 -0.03 0.07 0.13 -0.02 -0.02 -0.00 -0.05 0.10 -0.12 0.08 -0.04 0.07 -0.02 -0.02 -0.01 0.56 0.44 0.21 0.09 0.01 0.06 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.03 0.03 -0.02 -0.02 -0.01 0.02 0.02 0.12 0.02 0.09 -0.03 -0.08 -0.11 -0.02 -0.05 0.02 -0.01 0.02 0.06 -0.09 0.07 -0.24 0.21 -0.23 0.05 -0.02 -0.11 -0.00 -0.00 -0.01 0.03 0.05 0.02 -0.01 0.08 -0.07 -0.05 -0.25 -0.04 0.02 -0.00 0.03 0.00 0.07 -0.21 -0.01 0.00 -0.00 -0.01 0.03 0.11 -0.01 -0.01 -0.00 -0.05 0.12 -0.14 0.09 -0.04 0.08 -0.02 -0.01 -0.01 0.57 0.44 0.21 0.11 0.02 0.07 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.04 0.02 -0.04 -0.01 -0.11 -0.01 -0.07 0.03 0.07 0.06 0.01 0.03 0.02 0.01 -0.02 -0.08 -0.13 0.04 0.03 -0.00 0.02 -0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.07 -0.02 0.09 -0.00 0.00 -0.01 0.02 0.03 0.01 -0.03 0.13 -0.09 -0.01 0.00 0.01 -0.00 -0.02 -0.02 -0.20 0.40 0.60 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.08 -0.42 -0.41 -0.13 -0.00 0.01 -0.01 0.03 -0.03 0.03 0.03 -0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.10 -0.08 0.03 -0.04 0.08 0.04 0.09 0.01 -0.01 -0.02 -0.02 0.29 0.66 0.55 -0.00 -0.00 -0.01 0.01 0.06 0.09 -0.01 -0.05 -0.02 0.00 -0.00 0.02 0.00 -0.01 0.00 0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.04 0.09 -0.06 0.00 -0.04 -0.01 -0.02 -0.02 0.22 -0.15 0.11 -0.11 0.12 -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 -0.02 -0.01 -0.38 0.24 -0.29 0.15 -0.13 0.07 -0.11 0.08 0.26 0.00 0.00 0.00 -0.05 -0.13 -0.11 -0.01 0.00 -0.05 0.04 0.28 0.48 0.00 0.01 0.01 0.09 -0.05 0.22 0.02 -0.02 -0.00 -0.02 0.02 -0.08 -0.00 -0.00 0.00 -0.02 0.03 -0.02 0.04 -0.01 0.02 -0.02 0.00 -0.01 0.30 0.23 0.04 0.01 -0.08 0.04 0.00 0.00 0.00 -0.04 0.03 -0.02 0.02 -0.02 0.01 -0.01 -0.10 -0.02 0.00 0.04 0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.00 -0.01 -0.31 0.28 -0.28 -0.03 0.02 0.01 -0.08 0.05 0.18 0.00 0.00 0.00 -0.03 -0.06 -0.04 0.05 -0.00 0.01 -0.09 -0.07 0.54 0.00 0.02 0.00 -0.23 0.16 -0.45 0.02 -0.02 -0.00 -0.04 0.06 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.03 -0.01 0.03 0.03 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.24 0.16 -0.00 -0.10 -0.02 0.03 -0.02 -0.03 -0.05 -0.02 -0.04 0.01 0.01 -0.01 -0.11 0.15 -0.12 -0.19 0.15 -0.09 -0.06 0.11 0.19 0.00 -0.00 -0.00 0.01 0.02 0.03 0.02 -0.01 0.10 -0.18 -0.35 0.40 -0.01 0.02 -0.01 -0.11 0.06 -0.33 0.01 -0.01 -0.01 -0.03 0.05 0.06 0.01 0.01 0.00 0.01 -0.04 0.05 -0.03 0.01 -0.02 0.02 -0.00 0.01 -0.29 -0.23 -0.05 -0.01 0.07 -0.04 -0.01 -0.00 -0.00 0.05 -0.00 0.00 0.03 -0.02 0.06 0.34 -0.08 -0.23 -0.02 0.03 0.02 -0.07 0.03 0.07 -0.11 -0.01 -0.03 0.00 -0.00 -0.00 0.24 0.46 -0.19 -0.29 0.14 0.39 0.00 0.04 0.02 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.00 0.02 -0.01 -0.09 -0.29 0.02 0.02 0.04 0.03 0.11 -0.05 0.06 -0.00 -0.03 -0.01 -0.11 0.20 0.33 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.13 -0.10 0.03 0.23 0.26 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.03 -0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.03 0.01 0.01 -0.01 -0.01 -0.00 0.20 0.14 -0.02 0.25 -0.27 0.53 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.03 -0.03 -0.01 -0.03 0.04 0.14 0.38 -0.35 0.01 0.01 0.02 -0.15 0.05 -0.06 -0.01 -0.01 -0.01 -0.04 0.08 0.15 -0.00 -0.01 -0.00 -0.01 0.03 -0.03 0.01 -0.01 0.02 -0.03 -0.01 -0.03 0.26 0.22 0.08 0.15 0.06 0.08 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.10 0.06 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 -0.01 -0.04 0.01 -0.00 0.23 -0.01 0.07 -0.10 0.06 0.15 0.03 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.15 -0.22 0.12 -0.07 -0.22 0.00 0.01 0.01 -0.04 0.16 -0.32 -0.01 -0.00 -0.01 -0.02 0.04 0.08 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.04 -0.02 0.01 0.06 0.07 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.31 -0.37 0.59 -0.01 0.06 -0.02 -0.01 0.01 -0.03 -0.13 0.00 -0.08 0.01 -0.01 0.00 0.02 0.04 -0.02 -0.12 0.09 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.03 -0.06 -0.02 -0.06 0.02 -0.00 0.00 -0.00 0.38 -0.27 0.83 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.14 0.15 0.04 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.00 0.04 -0.06 0.11 -0.46 0.30 0.15 -0.18 0.50 0.01 -0.04 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.16 -0.32 0.47 0.00 -0.01 0.01 0.06 -0.03 0.05 -0.00 0.01 0.00 0.02 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.04 0.06 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -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 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.07 -0.02 0.06 0.00 0.00 -0.00 0.00 0.01 -0.00 0.03 -0.05 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.05 -0.04 -0.02 -0.23 0.65 0.23 -0.64 -0.05 0.02 -0.00 0.01 -0.01 -0.04 -0.01 0.10 0.05 -0.10 0.06 0.01 0.00 -0.01 -0.06 -0.05 0.03 -0.02 0.04 0.07 -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 0.01 -0.01 0.01 0.00 -0.01 0.01 0.11 0.13 -0.07 -0.02 -0.03 0.05 0.55 0.16 -0.46 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.23 0.40 -0.35 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.12 0.10 -0.11 0.01 -0.01 -0.00 -0.04 0.10 0.04 -0.10 -0.01 0.00 -0.00 -0.01 0.01 0.06 0.00 -0.11 -0.04 0.08 -0.04 -0.00 -0.00 0.01 0.02 0.02 -0.02 -0.01 0.01 -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 0.00 0.00 0.04 -0.02 -0.02 0.35 0.44 -0.20 0.01 0.01 -0.01 -0.13 -0.07 0.07 -0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.05 -0.07 0.08 0.00 -0.00 0.00 0.00 -0.05 0.04 -0.42 0.37 -0.41 -0.00 0.00 0.00 0.02 -0.04 -0.02 0.04 0.00 0.00 0.00 0.01 -0.02 -0.10 0.00 0.20 0.08 -0.18 0.10 0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.00 0.01 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 -0.05 -0.01 -0.01 -0.02 0.03 -0.00 -0.09 -0.11 0.06 -0.01 -0.00 0.01 0.13 0.03 -0.13 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.05 0.09 -0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.10 0.11 -0.01 0.00 -0.00 0.02 -0.07 -0.01 0.07 0.01 -0.00 0.00 0.03 -0.05 -0.29 0.00 0.57 0.25 -0.49 0.30 -0.01 -0.00 0.01 0.15 0.09 -0.06 0.04 -0.08 -0.14 -0.00 -0.00 0.00 -0.00 -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 -0.01 -0.00 0.04 0.05 -0.03 0.00 0.00 -0.01 -0.08 -0.02 0.07 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.05 0.05 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.05 0.04 -0.05 0.00 -0.01 -0.00 -0.03 0.09 0.06 -0.08 -0.00 -0.01 -0.00 -0.01 0.01 0.06 0.00 -0.12 -0.05 0.10 -0.06 -0.05 0.00 0.04 0.59 0.33 -0.19 0.19 -0.32 -0.54 -0.00 -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 -0.03 0.20 -0.22 0.13 -0.55 0.29 0.10 0.03 0.02 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.19 0.60 0.31 0.00 -0.00 0.01 -0.05 0.02 -0.03 -0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.05 -0.05 0.02 0.03 0.04 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.00 0.70 0.27 0.09 0.28 -0.17 -0.40 0.01 -0.02 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.08 0.36 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.08 -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 0.02 0.03 -0.02 -0.08 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 -0.05 -0.06 -0.02 -0.06 0.06 0.14 0.52 0.79 0.14 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.21 -0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 0.05 -0.02 0.03 -0.00 -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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 0.03 0.14 -0.26 -0.46 -0.05 -0.09 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.77 -0.27 0.09 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.03 0.03 -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 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.23 0.41 0.65 -0.16 -0.23 -0.05 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.50 -0.15 0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -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 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.04 0.03 -0.58 0.62 -0.44 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.01 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.18 0.15 -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 0.01 -0.02 0.01 0.05 -0.02 -0.07 0.00 -0.00 -0.01 -0.00 0.06 0.07 -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 -0.00 -0.02 0.03 0.06 0.01 0.01 -0.00 -0.07 0.01 -0.03 -0.01 0.01 -0.01 0.14 -0.15 0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.04 0.01 0.73 0.59 -0.17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.09 0.04 0.13 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.05 -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 -0.00 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 -0.00 0.00 0.00 -0.00 -0.07 -0.02 -0.00 -0.01 0.03 0.00 0.03 -0.05 0.02 -0.53 0.79 -0.23 0.09 -0.05 -0.10 -0.00 0.00 0.00 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.08 0.08 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.10 -0.09 0.02 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.04 -0.02 -0.05 -0.06 0.09 -0.05 -0.53 0.24 0.78 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.07 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.18 -0.07 -0.01 -0.00 0.06 0.03 0.00 -0.00 0.00 -0.03 0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.05 -0.05 0.60 0.74 -0.12 -0.11 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 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 -0.05 -0.01 0.00 0.88 0.33 0.05 -0.01 -0.21 -0.07 0.00 -0.00 0.00 -0.05 0.07 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.11 0.14 -0.10 -0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.03 0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.09 0.03 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.05 -0.04 -0.00 -0.03 0.09 0.14 0.76 0.61 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.78 -0.35 0.51 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.05 0.02 -0.03 0.03 0.05 -0.02 -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 0.01 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 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.52 0.85 -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 0.01 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 -0.01 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 -0.01 0.00 -0.01 -0.06 0.00 0.03 0.02 -0.05 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.87 0.03 -0.47 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 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 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.02 0.21 0.05 0.00 -0.03 0.92 0.32 -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 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 2110.63187 3402.82011 3806.48450 0.99966 0.01072 -0.02366 -0.01062 0.99993 0.00429 0.02371 -0.00403 0.99971 asymmetric 1 0.04104 0.02545 0.02275 0.85507 0.53037 0.47412 489123.3 66.44 73.86 90.37 99.14 115.79 128.08 144.59 170.60 201.84 222.06 238.13 250.77 301.96 305.55 332.76 349.30 363.75 396.50 403.66 454.03 467.49 489.46 516.75 541.54 583.29 636.45 670.84 699.14 703.18 720.18 737.15 774.07 810.26 827.98 910.82 952.56 1060.60 1067.11 1141.43 1234.72 1276.29 1286.57 1307.79 1403.59 1412.11 1473.75 1647.01 1974.92 2284.66 2309.27 2373.95 2387.61 2401.53 2451.43 2551.19 3472.59 3807.56 4082.34 4793.63 4935.87 4964.74 5082.50 5158.87 5268.01 5336.54 5422.86 5499.87 5513.87 5520.94 0.186297 0.206429 0.207373 0.139022 -859.890470 -859.870338 -859.869394 -859.937745 129.536 70.053 143.857 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.681 127.759 64.091 70.482 1 0.595 1.979 4.975 2 0.596 1.977 4.765 3 0.597 1.972 4.367 4 0.598 1.969 4.184 5 0.600 1.962 3.879 6 0.602 1.957 3.681 7 0.604 1.949 3.445 8 0.609 1.934 3.123 9 0.615 1.913 2.800 10 0.620 1.898 2.618 11 0.624 1.885 2.486 12 0.627 1.874 2.389 13 0.642 1.826 2.045 14 0.643 1.822 2.023 15 0.653 1.793 1.869 16 0.659 1.775 1.782 17 0.664 1.758 1.711 18 0.677 1.719 1.561 19 0.680 1.710 1.530 20 0.703 1.644 1.333 21 0.709 1.626 1.285 22 0.720 1.595 1.211 23 0.734 1.556 1.126 24 0.747 1.520 1.054 25 0.770 1.458 0.943 26 0.802 1.378 0.819 27 0.824 1.325 0.748 28 0.842 1.281 0.694 29 0.845 1.275 0.687 30 0.856 1.249 0.657 31 0.867 1.223 0.628 32 0.893 1.166 0.570 33 0.919 1.111 0.518 34 0.932 1.084 0.494 0.113343e-63 -63.945603 -147.240193 0.556024e+22 21.745093 50.069928 0.569827e-78 -78.244257 -180.164059 1 0.447852e+01 0.651135 1.499294 2 0.402656e+01 0.604934 1.392912 3 0.328659e+01 0.516746 1.189851 4 0.299370e+01 0.476208 1.096509 5 0.255878e+01 0.408032 0.939529 6 0.231004e+01 0.363620 0.837266 7 0.204197e+01 0.310050 0.713917 8 0.172401e+01 0.236539 0.544652 9 0.144930e+01 0.161158 0.371079 10 0.131211e+01 0.117970 0.271636 11 0.121938e+01 0.086139 0.198343 12 0.115459e+01 0.062429 0.143749 13 0.946407e+00 -0.023922 -0.055082 14 0.934358e+00 -0.029487 -0.067895 15 0.851114e+00 -0.070012 -0.161209 16 0.806632e+00 -0.093324 -0.214887 17 0.770952e+00 -0.112973 -0.260129 18 0.699268e+00 -0.155356 -0.357722 19 0.685091e+00 -0.164252 -0.378203 20 0.597273e+00 -0.223827 -0.515382 21 0.576835e+00 -0.238949 -0.550200 22 0.545752e+00 -0.263005 -0.605590 23 0.510614e+00 -0.291907 -0.672142 24 0.481577e+00 -0.317335 -0.730690 25 0.437905e+00 -0.358620 -0.825753 26 0.390064e+00 -0.408864 -0.941445 27 0.362900e+00 -0.440213 -1.013627 28 0.342430e+00 -0.465429 -1.071689 29 0.339627e+00 -0.468997 -1.079906 30 0.328185e+00 -0.483882 -1.114179 31 0.317255e+00 -0.498592 -1.148050 32 0.295042e+00 -0.530117 -1.220639 33 0.275135e+00 -0.560455 -1.290495 34 0.265995e+00 -0.575127 -1.324279 0.279537e+08 7.446440 17.146062 1 0.500635e+01 0.699521 1.610707 2 0.455748e+01 0.658725 1.516771 3 0.382441e+01 0.582564 1.341403 4 0.353517e+01 0.548410 1.262760 5 0.310717e+01 0.492365 1.133712 6 0.286354e+01 0.456903 1.052057 7 0.260230e+01 0.415357 0.956395 8 0.229505e+01 0.360792 0.830755 9 0.203312e+01 0.308164 0.709573 10 0.190415e+01 0.279701 0.644035 11 0.181791e+01 0.259573 0.597688 12 0.175821e+01 0.245070 0.564295 13 0.157037e+01 0.196001 0.451310 14 0.155973e+01 0.193049 0.444512 15 0.148711e+01 0.172344 0.396838 16 0.144903e+01 0.161077 0.370894 17 0.141889e+01 0.151950 0.349878 18 0.135964e+01 0.133423 0.307218 19 0.134814e+01 0.129737 0.298730 20 0.127893e+01 0.106847 0.246025 21 0.126337e+01 0.101532 0.233785 22 0.124017e+01 0.093480 0.215245 23 0.121465e+01 0.084452 0.194457 24 0.119420e+01 0.077078 0.177478 25 0.116465e+01 0.066196 0.152421 26 0.113415e+01 0.054672 0.125886 27 0.111782e+01 0.048370 0.111377 28 0.110602e+01 0.043762 0.100766 29 0.110444e+01 0.043142 0.099338 30 0.109808e+01 0.040636 0.093567 31 0.109216e+01 0.038285 0.088155 32 0.108056e+01 0.033649 0.077479 33 0.107070e+01 0.029668 0.068313 34 0.106635e+01 0.027900 0.064242 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.187169e+07 6.272233 14.442351 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3102 0.9007 1.4984 6.5479 -75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845 -4.5030 10.4838 -5.9808 6.8525 -12.2046 4.6845 101.0403 67.4611 -7.9546 -18.3466 -14.5078 -17.8424 -5.3028 -5.9371 28.1174 8.6954 -1478.2111 -705.2707 -652.5734 6.7076 -184.6295 82.4908 56.6768 -26.2424 41.7321 -390.1695 -365.0320 -242.6973 -21.0748 7.6021 -13.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0767668 1.965E-9 2.461E-5 0.1862972 0.2064289 -859.8703379 -859.8693937 -859.9377449 -2.4005479,-5.006289,7.4068369,-8.6056799,-3.844507,-5.8826097 C01 [X(B1F3H14O7)] 2.1334819 1.2414441 -0.7372362 -1.3932733 -0.0246585 0.1870042 -0.014305 -1.1946659 0.2451918 0.1799285 0.2656135 -1.0695445 0.6670921 -0.5156379 0.0136447 -0.5232997 1.224343 0.0325324 0.0241429 0.0128761 0.40215 0.5132507 0.1922645 -0.4003227 0.1991096 0.6151545 -0.4462139 -0.4159309 -0.4507945 1.3560786 0.4876303 -0.0368865 0.0324072 -0.0207341 0.4239939 -0.0268617 0.0000743 -0.059255 0.3572124 -1.1193917 -0.0480214 -0.0846011 -0.0852318 -0.9920623 0.0946049 -0.1315039 0.0932331 -0.9642819 0.8976662 0.1881671 0.3170437 0.1812241 0.4577047 0.0500286 0.2881857 0.0418724 0.4961455 -1.2902044 -0.1907094 -0.0836516 -0.1919284 -1.0965331 -0.4087747 -0.1020494 -0.358309 -1.1447537 1.5069928 0.4160621 0.0286622 0.389452 0.5154505 0.0398968 0.0325237 0.0370311 0.364492 0.3767215 0.0049546 0.0068301 0.0451686 0.3880912 -0.0499604 0.0684478 -0.0470547 0.3324422 0.4217119 -0.0277084 0.0001606 -0.0447953 0.3582213 0.0621411 -0.0094144 0.021314 0.379327 -0.9636806 0.1883302 0.1701589 0.2183855 -1.1552803 0.1008342 0.1756013 0.0820621 -0.8699984 0.5344456 0.0641535 -0.264916 0.0659652 0.444289 -0.1744871 -0.2234639 -0.1556172 0.7912214 -0.8488719 -0.0415632 -0.0116806 -0.0334608 -1.0094934 -0.0187658 -0.0338896 -0.023303 -0.9268678 0.4272942 0.1268317 -0.1675387 0.1315321 0.5377636 -0.1264573 -0.1577956 -0.1043951 0.5430909 0.3153614 0.0421787 -0.0628604 0.0066431 0.4074965 0.021603 -0.0139629 0.0171865 0.4051755 -1.1015516 0.0016563 0.0688273 -0.008011 -0.935565 0.1823283 0.0564958 0.2114379 -1.2509499 0.7298783 0.0963658 0.3112064 0.0679326 0.3988559 0.0254261 0.2787327 0.0408951 0.6258333 0.5773002 -0.2391251 -0.0521933 -0.1960509 0.6922337 0.0246134 -0.0238242 0.0021993 0.3669296 -1.0267875 -0.0841913 -0.1715195 -0.0701185 -0.9590812 0.0137147 -0.1499515 0.024345 -0.9085603 0.4478071 -0.1205069 0.0349607 -0.1505141 0.7185122 -0.0335363 0.0671464 -0.0676281 0.4042678 0.4533217 0.0223698 -0.0754366 0.0698353 0.3990109 -0.0475141 -0.1188965 0.0045639 0.566353 2.3011756 -0.0075812 -0.0365572 0.02598 2.3245927 0.1180734 -0.0046983 0.0757044 2.4057116 -0.6731241 0.0199037 -0.0583784 0.0059557 -0.8064087 0.3536723 -0.0739114 0.3483681 -1.2276285 -1.2200653 0.3312975 0.1832362 0.3345682 -0.8339354 -0.0968942 0.1771872 -0.0918602 -0.7758776 -1.0206992 -0.3579458 0.1155137 -0.4033024 -0.9226885 0.0648044 0.1108263 0.0795143 -0.6579684 97.0787775|0.4269825|92.1194917|-1.8232582|-3.120406|93.0903295 0.000009567 0.000021100 0.000009426 0.000004345 -0.000022744 0.000001384 0.000011533 0.000005280 -0.000014006 -0.000009485 0.000010690 -0.000000992 0.000014883 0.000043901 -0.000061541 -0.000026821 -0.000042654 0.000004352 -0.000006849 0.000083190 0.000032173 -0.000014119 -0.000012969 -0.000001937 0.000004269 -0.000020677 0.000006407 0.000015404 0.000013610 0.000014076 0.000015749 0.000026180 -0.000010326 -0.000019373 -0.000028953 0.000034459 -0.000011531 -0.000040431 -0.000000787 -0.000012052 -0.000004774 -0.000003557 0.000003843 0.000013301 -0.000005044 -0.000001843 -0.000008999 -0.000011050 0.000016566 0.000001843 -0.000001199 0.000018640 0.000007655 0.000009867 0.000029342 -0.000001581 0.000007461 -0.000009114 -0.000006589 -0.000009104 -0.000019442 -0.000010016 0.000015755 -0.000072831 -0.000056934 -0.000072002 0.000015086 0.000008321 0.000029999 0.000012717 -0.000006241 0.000011922 0.000031515 0.000028491 0.000014268 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0226,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6218,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; 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 scrf=(smd,Solvent=Water) 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0227,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6219,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF18 water 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 51 819.6222173090 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) -0.0274218555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019385 0.000000 1.036153 1.627793 0.000000 2.876907 1.986235 3.277137 0.000000 3.719204 3.188104 3.207347 3.096776 0.000000 3.936254 3.458773 3.416784 3.056924 0.987683 0.000000 2.564468 2.941842 3.085744 3.503301 5.317218 5.066463 0.000000 1.023817 1.618631 1.674793 2.935283 4.265163 4.260567 1.543636 0.000000 4.628031 4.061951 4.104494 3.831697 0.964971 1.565890 6.274653 5.217647 0.000000 2.974711 3.236644 3.712679 3.687371 5.915684 5.729636 0.965083 2.043402 6.857180 0.000000 2.591449 1.581004 2.966853 0.969017 2.753038 3.024419 3.918518 2.980359 3.449851 4.104510 0.000000 2.884073 1.993136 2.911150 1.542968 1.791204 2.167189 4.410345 3.384361 2.467098 4.767828 0.984317 0.000000 4.135442 4.488854 3.400604 4.950108 4.119323 3.554980 4.149761 3.923397 4.831390 5.109454 5.174617 4.789459 0.000000 3.942592 4.324999 3.416143 4.703970 4.520876 3.919418 3.408360 3.499821 5.322001 4.363383 5.059671 4.847239 0.973288 0.000000 4.977399 5.406084 4.211452 5.912019 4.939636 4.372716 4.871195 4.744182 5.575667 5.835219 6.136097 5.730948 0.965223 1.551706 0.000000 2.543914 2.907916 1.512584 4.153766 2.808723 2.990202 4.246336 3.061243 3.558050 5.017922 3.837621 3.388958 2.754245 3.197866 3.434940 0.000000 2.978987 3.377143 2.013737 4.353986 3.131907 2.996723 4.066184 3.192270 3.893274 4.943088 4.248870 3.807462 1.779820 2.306200 2.461587 0.982902 0.000000 2.848108 2.864659 1.949555 3.766511 1.866328 2.176273 4.649543 3.447377 2.579630 5.377374 3.393251 2.746142 3.095896 3.594497 3.844589 0.979515 1.552274 0.000000 4.477709 4.164907 4.026402 3.476654 2.728207 1.758855 4.672037 4.397324 3.261482 5.413630 3.889683 3.342970 2.831341 2.981548 3.576725 3.700625 3.231820 3.249895 0.000000 4.342890 4.252647 3.746946 3.989574 3.035821 2.170842 4.501592 4.228485 3.637921 5.348973 4.328763 3.798347 1.891053 2.183566 2.605341 3.227558 2.563211 2.980979 0.976153 0.000000 4.019527 3.672813 3.772580 2.817323 3.028647 2.180448 3.896292 3.791594 3.711737 4.572012 3.405396 3.089796 3.021552 2.869658 3.854880 3.819986 3.395720 3.479224 0.971475 1.527131 0.000000 3.434943 3.531453 3.728666 3.356594 5.144250 4.648905 1.448341 2.536369 6.051606 2.014779 4.044311 4.399430 3.775182 2.943138 4.494417 4.576420 4.179532 4.801450 3.822359 3.754389 2.966928 0.000000 3.995950 4.273615 3.937954 4.297596 5.284211 4.660970 2.334349 3.186649 6.159412 3.139828 4.904803 5.013494 2.775347 1.829845 3.311817 4.364193 3.700944 4.695987 3.544657 3.168821 2.937708 1.425803 0.000000 3.332348 3.033100 3.570446 2.197938 4.096580 3.569790 2.386718 2.752177 4.937626 2.841570 3.019024 3.285260 3.835888 3.255061 4.696374 4.311638 4.029794 4.236904 2.869247 3.134237 1.915227 1.439113 2.305231 0.000000 4.661899 4.681756 5.081957 4.190436 6.355161 5.811730 2.367346 3.724901 7.222290 2.432512 4.995825 5.468123 4.990175 4.096228 5.610297 5.983426 5.570699 6.180349 4.823675 4.866935 3.920982 1.407680 2.312449 2.304478 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:.5361,-1.4844,1.642;.8128,-1.9385,.7723;1.1442,-.6481,1.7074;.4607,-2.0393,-1.1799;3.0313,-.3409,-.8678;2.4258,.2984,-1.3152;-1.8802,-.8052,1.1159;-.428,-1.1792,1.4821;3.8719,-.3016,-1.34;-2.3895,-1.6249,1.1225;1.2126,-2.3997,-.6862;1.9447,-1.7649,-.859;.5375,2.5412,.6953;-.3785,2.217,.6385;.4842,3.4523,1.0094;2.1237,.5032,1.6527;1.5949,1.2885,1.3884;2.6356,.27,.8508;1.0826,1.3242,-1.8023;1.0009,1.9105,-1.0262;.324,.7244,-1.7096;-2.0525,-.0798,-.1258;-1.8867,1.3124,.1335;-1.0574,-.452,-1.0965;-3.3214,-.3017,-.6935; 0.8550715 0.5303663 0.4741228 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= 1.77D-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 -860.076766838909 -860.076766839 1 8.572821102242e+02 -3.678060875844e+03 1.141097346827e+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. PT106.500S Tue Apr 25 09:41:29 2023 -24.64698 -24.64509 -24.64075 -19.17434 -19.13942 -19.13497 -19.13161 -19.12990 -19.12631 -19.12420 -6.85726 -1.19851 -1.15623 -1.15319 -1.07971 -1.03267 -1.02694 -1.01865 -1.01521 -1.01121 -1.00380 -0.58164 -0.57342 -0.56386 -0.55229 -0.54793 -0.53857 -0.53366 -0.53298 -0.52136 -0.50169 -0.49761 -0.44406 -0.43599 -0.42738 -0.42374 -0.42080 -0.41330 -0.40256 -0.40120 -0.39066 -0.38887 -0.38060 -0.37118 -0.36199 -0.33705 -0.33484 -0.33339 -0.33030 -0.32706 -0.32391 -0.00458 0.02070 0.02761 0.03323 0.05684 0.07488 0.08104 0.09038 0.10737 0.11026 0.12338 0.12713 0.13436 0.14381 0.14792 0.15750 0.16254 0.16682 0.17382 0.17977 0.18639 0.19888 0.20810 0.20964 0.21126 0.21586 0.22447 0.22703 0.23635 0.23829 0.24828 0.24984 0.25059 0.25945 0.26570 0.27237 0.27675 0.27785 0.28353 0.28689 0.29290 0.30045 0.30630 0.30840 0.31248 0.31760 0.32420 0.34603 0.35257 0.36874 0.38644 0.40320 0.41411 0.42541 0.43697 0.44680 0.45471 0.46182 0.50141 0.50374 0.50736 0.52258 0.52771 0.53143 0.53671 0.54530 0.56208 0.56684 0.57583 0.57670 0.59000 0.59949 0.60706 0.64326 0.65270 0.66548 0.66803 0.67585 0.70473 0.76285 0.93311 0.94867 0.95311 0.95737 0.97094 0.97820 0.98869 1.00105 1.00679 1.01853 1.02078 1.03962 1.04312 1.05037 1.06085 1.07582 1.08631 1.08912 1.10193 1.11425 1.13036 1.16502 1.18243 1.20509 1.21773 1.26694 1.28302 1.29740 1.30155 1.31243 1.32505 1.33534 1.34124 1.35321 1.35930 1.37457 1.38137 1.39116 1.39900 1.40524 1.42084 1.42133 1.43731 1.44175 1.44872 1.47106 1.48810 1.50342 1.51938 1.53770 1.54715 1.56195 1.57890 1.58598 1.60113 1.61608 1.62917 1.64371 1.65836 1.68519 1.70003 1.73583 1.74105 1.76529 1.78240 1.80166 1.81750 1.84201 1.86614 1.99941 2.02284 2.03209 2.04149 2.04877 2.06441 2.09052 2.16352 2.19021 2.19243 2.21306 2.25276 2.26734 2.28756 2.33360 2.35385 2.38755 2.40769 2.43375 2.44456 2.48658 2.53335 2.54749 2.65623 2.66296 2.68255 2.70956 2.72286 2.76086 2.76379 2.80142 2.82724 2.85660 2.87418 2.92980 3.06625 3.09770 3.10490 3.10967 3.11644 3.13074 3.14255 3.15348 3.15974 3.16352 3.17719 3.19700 3.20949 3.28812 3.30110 3.31379 3.32241 3.33904 3.35037 3.37762 3.49324 3.50476 3.65719 3.67744 3.71095 3.71900 3.74112 3.78943 3.80242 3.81304 3.81931 3.83948 3.84973 3.85645 3.87172 3.88810 3.89966 3.90886 3.92314 3.92745 3.94289 3.95046 3.95509 3.96695 4.09374 4.21980 4.22549 4.35487 4.65484 4.65847 4.97751 4.98952 5.00307 5.02017 5.04442 5.05577 5.21593 5.29582 5.39735 5.39965 5.44227 5.45730 5.48197 5.55928 5.63673 5.64416 5.66060 5.66747 5.68152 5.72808 5.74876 6.31113 6.32523 6.35820 6.40585 6.42120 6.45974 6.50151 6.62708 6.66422 14.55122 49.88322 49.90346 49.91616 49.92336 49.93696 49.94663 49.97503 66.82813 66.84239 66.85735 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 -0.684984 0.437386 0.490118 0.313048 -0.772503 0.402697 -0.846521 0.543300 0.362990 0.345954 -0.645936 0.394762 -0.710491 0.326836 0.370127 -0.706949 0.406492 0.360300 -0.665718 0.350265 0.318208 1.046835 -0.481688 -0.485577 -0.468952 -0.00000 6.3102 0.9007 1.4984 6.5479 -75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845 -4.5030 10.4838 -5.9808 6.8525 -12.2046 4.6845 101.0403 67.4611 -7.9546 -18.3466 -14.5078 -17.8424 -5.3028 -5.9370 28.1175 8.6954 -1478.2110 -705.2705 -652.5734 6.7076 -184.6295 82.4908 56.6768 -26.2423 41.7321 -390.1694 -365.0320 -242.6973 -21.0748 7.6021 -13.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0767668 RMSD=2.768e-09 Dipole=2.1334818,1.2414439,-0.7372368 Quadrupole=-2.4005463,-5.0062913,7.4068375,-8.6056839,-3.8445071,-5.8826107 PG=C01 [X(B1F3H14O7)] 0 0.6042012122 1.2527431747 1.8498026691 0 1.1344977883 0.3837916896 1.9032298203 0 0.9064801505 1.691543156 0.9611551408 0 1.1265370934 -1.5447125682 1.427899512 0 2.9678144024 -0.1670695348 -0.6461832994 0 2.26801343 -0.5508024197 -1.2280295587 0 -1.7965756397 0.373181952 1.65197256 0 -0.3717879149 0.9578632915 1.7565651352 0 3.8155382728 -0.3940880324 -1.0474256157 0 -2.0220220327 0.0297930629 2.5252672073 0 1.8704985889 -1.005360015 1.7354934925 0 2.3872395878 -0.8145356793 0.9197451125 0 -0.4999257542 1.490192919 -2.1284380002 0 -1.2511605969 1.1279793246 -1.6267041935 0 -0.8790193909 2.0226495733 -2.8386724449 0 1.4778369191 2.194850545 -0.3458049666 0 0.7774780317 2.0404349097 -1.0179282764 0 2.1504561815 1.5066266506 -0.5285069162 0 0.7617694552 -1.0408502983 -1.9926549886 0 0.3876206874 -0.1755115813 -2.2457896913 0 0.2213357497 -1.3027738717 -1.229051283 0 -1.9976626187 -0.6218499567 0.6189345939 0 -2.3119179462 0.0457214798 -0.601108683 0 -0.803029149 -1.3899897294 0.3868582467 0 -3.0357176928 -1.5154892843 0.9436102921 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 scrf=(smd,Solvent=Water) 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0227,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6219,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF18 water 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 51 819.6222173090 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) -0.0274218555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019385 0.000000 1.036153 1.627793 0.000000 2.876907 1.986235 3.277137 0.000000 3.719204 3.188104 3.207347 3.096776 0.000000 3.936254 3.458773 3.416784 3.056924 0.987683 0.000000 2.564468 2.941842 3.085744 3.503301 5.317218 5.066463 0.000000 1.023817 1.618631 1.674793 2.935283 4.265163 4.260567 1.543636 0.000000 4.628031 4.061951 4.104494 3.831697 0.964971 1.565890 6.274653 5.217647 0.000000 2.974711 3.236644 3.712679 3.687371 5.915684 5.729636 0.965083 2.043402 6.857180 0.000000 2.591449 1.581004 2.966853 0.969017 2.753038 3.024419 3.918518 2.980359 3.449851 4.104510 0.000000 2.884073 1.993136 2.911150 1.542968 1.791204 2.167189 4.410345 3.384361 2.467098 4.767828 0.984317 0.000000 4.135442 4.488854 3.400604 4.950108 4.119323 3.554980 4.149761 3.923397 4.831390 5.109454 5.174617 4.789459 0.000000 3.942592 4.324999 3.416143 4.703970 4.520876 3.919418 3.408360 3.499821 5.322001 4.363383 5.059671 4.847239 0.973288 0.000000 4.977399 5.406084 4.211452 5.912019 4.939636 4.372716 4.871195 4.744182 5.575667 5.835219 6.136097 5.730948 0.965223 1.551706 0.000000 2.543914 2.907916 1.512584 4.153766 2.808723 2.990202 4.246336 3.061243 3.558050 5.017922 3.837621 3.388958 2.754245 3.197866 3.434940 0.000000 2.978987 3.377143 2.013737 4.353986 3.131907 2.996723 4.066184 3.192270 3.893274 4.943088 4.248870 3.807462 1.779820 2.306200 2.461587 0.982902 0.000000 2.848108 2.864659 1.949555 3.766511 1.866328 2.176273 4.649543 3.447377 2.579630 5.377374 3.393251 2.746142 3.095896 3.594497 3.844589 0.979515 1.552274 0.000000 4.477709 4.164907 4.026402 3.476654 2.728207 1.758855 4.672037 4.397324 3.261482 5.413630 3.889683 3.342970 2.831341 2.981548 3.576725 3.700625 3.231820 3.249895 0.000000 4.342890 4.252647 3.746946 3.989574 3.035821 2.170842 4.501592 4.228485 3.637921 5.348973 4.328763 3.798347 1.891053 2.183566 2.605341 3.227558 2.563211 2.980979 0.976153 0.000000 4.019527 3.672813 3.772580 2.817323 3.028647 2.180448 3.896292 3.791594 3.711737 4.572012 3.405396 3.089796 3.021552 2.869658 3.854880 3.819986 3.395720 3.479224 0.971475 1.527131 0.000000 3.434943 3.531453 3.728666 3.356594 5.144250 4.648905 1.448341 2.536369 6.051606 2.014779 4.044311 4.399430 3.775182 2.943138 4.494417 4.576420 4.179532 4.801450 3.822359 3.754389 2.966928 0.000000 3.995950 4.273615 3.937954 4.297596 5.284211 4.660970 2.334349 3.186649 6.159412 3.139828 4.904803 5.013494 2.775347 1.829845 3.311817 4.364193 3.700944 4.695987 3.544657 3.168821 2.937708 1.425803 0.000000 3.332348 3.033100 3.570446 2.197938 4.096580 3.569790 2.386718 2.752177 4.937626 2.841570 3.019024 3.285260 3.835888 3.255061 4.696374 4.311638 4.029794 4.236904 2.869247 3.134237 1.915227 1.439113 2.305231 0.000000 4.661899 4.681756 5.081957 4.190436 6.355161 5.811730 2.367346 3.724901 7.222290 2.432512 4.995825 5.468123 4.990175 4.096228 5.610297 5.983426 5.570699 6.180349 4.823675 4.866935 3.920982 1.407680 2.312449 2.304478 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:.5361,-1.4844,1.642;.8128,-1.9385,.7723;1.1442,-.6481,1.7074;.4607,-2.0393,-1.1799;3.0313,-.3409,-.8678;2.4258,.2984,-1.3152;-1.8802,-.8052,1.1159;-.428,-1.1792,1.4821;3.8719,-.3016,-1.34;-2.3895,-1.6249,1.1225;1.2126,-2.3997,-.6862;1.9447,-1.7649,-.859;.5375,2.5412,.6953;-.3785,2.217,.6385;.4842,3.4523,1.0094;2.1237,.5032,1.6527;1.5949,1.2885,1.3884;2.6356,.27,.8508;1.0826,1.3242,-1.8023;1.0009,1.9105,-1.0262;.324,.7244,-1.7096;-2.0525,-.0798,-.1258;-1.8867,1.3124,.1335;-1.0574,-.452,-1.0965;-3.3214,-.3017,-.6935; 0.8550715 0.5303663 0.4741228 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= 1.77D-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 -860.076766838909 -860.076766839 1 8.572821102242e+02 -3.678060875844e+03 1.141097346827e+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 7.8480 157.98 0.0549 0.000 50 52 -0.25053 50 53 0.10262 51 52 0.62761 51 53 0.12136 -859.788356699 2 Singlet-A 7.8781 157.38 0.0158 0.000 50 52 0.62717 51 52 0.24695 51 53 0.12939 3 Singlet-A 8.0557 153.91 0.0159 0.000 48 52 -0.12878 49 52 0.63467 49 53 0.17546 49 54 -0.11815 4 Singlet-A 8.1398 152.32 0.0359 0.000 46 52 -0.36512 46 53 -0.11999 46 54 -0.10100 47 52 0.39659 48 52 -0.37558 48 53 -0.10415 5 Singlet-A 8.1757 151.65 0.1174 0.000 47 52 0.50680 47 54 -0.13919 48 52 0.40510 49 52 0.14531 6 Singlet-A 8.2056 151.10 0.0355 0.000 46 52 0.53055 46 53 0.11645 47 52 0.18961 48 52 -0.36334 7 Singlet-A 8.6579 143.20 0.0026 0.000 50 52 0.15102 50 53 0.58988 50 55 -0.10130 51 53 -0.27163 8 Singlet-A 8.7367 141.91 0.0231 0.000 50 53 0.27353 51 52 -0.18122 51 53 0.61107 9 Singlet-A 8.8407 140.24 0.0285 0.000 45 52 0.65626 45 53 -0.13991 51 54 -0.14199 10 Singlet-A 8.8543 140.03 0.0225 0.000 49 52 -0.24340 49 53 0.52839 49 54 -0.22415 49 56 0.22773 51 54 -0.18533 11 Singlet-A 8.8751 139.70 0.0203 0.000 45 52 0.15460 49 53 0.13820 51 54 0.63359 51 55 0.13589 12 Singlet-A 8.9430 138.64 0.0088 0.000 50 54 0.65860 50 55 0.16020 13 Singlet-A 8.9645 138.31 0.0299 0.000 46 52 -0.15971 46 53 0.24008 46 54 0.19676 48 52 -0.14941 48 53 0.49699 48 54 0.13751 49 54 -0.14305 50 54 0.10309 14 Singlet-A 9.0058 137.67 0.0058 0.000 46 52 0.12148 46 53 -0.28137 46 54 -0.13420 47 53 0.19952 48 53 0.21099 50 53 0.16501 50 54 -0.12307 50 55 0.39964 51 55 -0.23765 15 Singlet-A 9.0331 137.26 0.0041 0.000 47 53 0.50119 48 53 0.19839 50 55 -0.31312 51 55 0.20042 16 Singlet-A 9.0369 137.20 0.0030 0.000 44 52 -0.15958 46 53 0.29195 46 54 0.10756 47 53 0.39278 48 53 -0.31492 49 54 -0.12411 50 55 0.22105 17 Singlet-A 9.0781 136.57 0.0017 0.000 44 52 0.14807 50 55 0.34005 51 54 -0.10148 51 55 0.56161 18 Singlet-A 9.1000 136.25 0.0031 0.000 44 52 0.51726 47 54 0.15565 49 53 -0.17403 49 54 -0.36443 51 55 -0.12145 19 Singlet-A 9.1173 135.99 0.0099 0.000 44 52 0.38207 46 53 0.21417 47 54 -0.23832 49 53 0.21011 49 54 0.38394 51 55 -0.13916 20 Singlet-A 9.1530 135.46 0.0110 0.000 46 53 0.18735 47 52 0.14681 47 53 0.13700 47 54 0.58190 49 53 0.12082 49 54 0.20550 PT3748S Tue Apr 25 09:49:19 2023 -24.64698 -24.64509 -24.64075 -19.17434 -19.13942 -19.13497 -19.13161 -19.12990 -19.12631 -19.12420 -6.85726 -1.19851 -1.15623 -1.15319 -1.07971 -1.03267 -1.02694 -1.01865 -1.01521 -1.01121 -1.00380 -0.58164 -0.57342 -0.56386 -0.55229 -0.54793 -0.53857 -0.53366 -0.53298 -0.52136 -0.50169 -0.49761 -0.44406 -0.43599 -0.42738 -0.42374 -0.42080 -0.41330 -0.40256 -0.40120 -0.39066 -0.38887 -0.38060 -0.37118 -0.36199 -0.33705 -0.33484 -0.33339 -0.33030 -0.32706 -0.32391 -0.00458 0.02070 0.02761 0.03323 0.05684 0.07488 0.08104 0.09038 0.10737 0.11026 0.12338 0.12713 0.13436 0.14381 0.14792 0.15750 0.16254 0.16682 0.17382 0.17977 0.18639 0.19888 0.20810 0.20964 0.21126 0.21586 0.22447 0.22703 0.23635 0.23829 0.24828 0.24984 0.25059 0.25945 0.26570 0.27237 0.27675 0.27785 0.28353 0.28689 0.29290 0.30045 0.30630 0.30840 0.31248 0.31760 0.32420 0.34603 0.35257 0.36874 0.38644 0.40320 0.41411 0.42541 0.43697 0.44680 0.45471 0.46182 0.50141 0.50374 0.50736 0.52258 0.52771 0.53143 0.53671 0.54530 0.56208 0.56684 0.57583 0.57670 0.59000 0.59949 0.60706 0.64326 0.65270 0.66548 0.66803 0.67585 0.70473 0.76285 0.93311 0.94867 0.95311 0.95737 0.97094 0.97820 0.98869 1.00105 1.00679 1.01853 1.02078 1.03962 1.04312 1.05037 1.06085 1.07582 1.08631 1.08912 1.10193 1.11425 1.13036 1.16502 1.18243 1.20509 1.21773 1.26694 1.28302 1.29740 1.30155 1.31243 1.32505 1.33534 1.34124 1.35321 1.35930 1.37457 1.38137 1.39116 1.39900 1.40524 1.42084 1.42133 1.43731 1.44175 1.44872 1.47106 1.48810 1.50342 1.51938 1.53770 1.54715 1.56195 1.57890 1.58598 1.60113 1.61608 1.62917 1.64371 1.65836 1.68519 1.70003 1.73583 1.74105 1.76529 1.78240 1.80166 1.81750 1.84201 1.86614 1.99941 2.02284 2.03209 2.04149 2.04877 2.06441 2.09052 2.16352 2.19021 2.19243 2.21306 2.25276 2.26734 2.28756 2.33360 2.35385 2.38755 2.40769 2.43375 2.44456 2.48658 2.53335 2.54749 2.65623 2.66296 2.68255 2.70956 2.72286 2.76086 2.76379 2.80142 2.82724 2.85660 2.87418 2.92980 3.06625 3.09770 3.10490 3.10967 3.11644 3.13074 3.14255 3.15348 3.15974 3.16352 3.17719 3.19700 3.20949 3.28812 3.30110 3.31379 3.32241 3.33904 3.35037 3.37762 3.49324 3.50476 3.65719 3.67744 3.71095 3.71900 3.74112 3.78943 3.80242 3.81304 3.81931 3.83948 3.84973 3.85645 3.87172 3.88810 3.89966 3.90886 3.92314 3.92745 3.94289 3.95046 3.95509 3.96695 4.09374 4.21980 4.22549 4.35487 4.65484 4.65847 4.97751 4.98952 5.00307 5.02017 5.04442 5.05577 5.21593 5.29582 5.39735 5.39965 5.44227 5.45730 5.48197 5.55928 5.63673 5.64416 5.66060 5.66747 5.68152 5.72808 5.74876 6.31113 6.32523 6.35820 6.40585 6.42120 6.45974 6.50151 6.62708 6.66422 14.55122 49.88322 49.90346 49.91616 49.92336 49.93696 49.94663 49.97503 66.82813 66.84239 66.85735 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 -0.684984 0.437386 0.490118 0.313048 -0.772503 0.402697 -0.846521 0.543300 0.362990 0.345954 -0.645936 0.394762 -0.710491 0.326836 0.370127 -0.706949 0.406492 0.360300 -0.665718 0.350265 0.318208 1.046835 -0.481688 -0.485577 -0.468952 -0.00000 6.3102 0.9007 1.4984 6.5479 -75.5034 -60.5166 -76.9811 6.8525 -12.2046 4.6845 -4.5030 10.4838 -5.9808 6.8525 -12.2046 4.6845 101.0403 67.4611 -7.9546 -18.3466 -14.5078 -17.8424 -5.3028 -5.9370 28.1175 8.6954 -1478.2110 -705.2705 -652.5734 6.7076 -184.6295 82.4908 56.6768 -26.2423 41.7321 -390.1694 -365.0320 -242.6973 -21.0748 7.6021 -13.1722 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0767668 RMSD=2.768e-09 PG=C01 [X(B1F3H14O7)] 0 0.6042012122 1.2527431747 1.8498026691 0 1.1344977883 0.3837916896 1.9032298203 0 0.9064801505 1.691543156 0.9611551408 0 1.1265370934 -1.5447125682 1.427899512 0 2.9678144024 -0.1670695348 -0.6461832994 0 2.26801343 -0.5508024197 -1.2280295587 0 -1.7965756397 0.373181952 1.65197256 0 -0.3717879149 0.9578632915 1.7565651352 0 3.8155382728 -0.3940880324 -1.0474256157 0 -2.0220220327 0.0297930629 2.5252672073 0 1.8704985889 -1.005360015 1.7354934925 0 2.3872395878 -0.8145356793 0.9197451125 0 -0.4999257542 1.490192919 -2.1284380002 0 -1.2511605969 1.1279793246 -1.6267041935 0 -0.8790193909 2.0226495733 -2.8386724449 0 1.4778369191 2.194850545 -0.3458049666 0 0.7774780317 2.0404349097 -1.0179282764 0 2.1504561815 1.5066266506 -0.5285069162 0 0.7617694552 -1.0408502983 -1.9926549886 0 0.3876206874 -0.1755115813 -2.2457896913 0 0.2213357497 -1.3027738717 -1.229051283 0 -1.9976626187 -0.6218499567 0.6189345939 0 -2.3119179462 0.0457214798 -0.601108683 0 -0.803029149 -1.3899897294 0.3868582467 0 -3.0357176928 -1.5154892843 0.9436102921 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 scrf=(smd,Solvent=Water) 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:.6042,1.2527,1.8498;1.1345,.3838,1.9032;.9065,1.6915,.9612;1.1265,-1.5447,1.4279;2.9678,-.1671,-.6462;2.268,-.5508,-1.228;-1.7966,.3732,1.652;-.3718,.9579,1.7566;3.8155,-.3941,-1.0474;-2.022,.0298,2.5253;1.8705,-1.0054,1.7355;2.3872,-.8145,.9197;-.4999,1.4902,-2.1284;-1.2512,1.128,-1.6267;-.879,2.0227,-2.8387;1.4778,2.1949,-.3458;.7775,2.0404,-1.0179;2.1505,1.5066,-.5285;.7618,-1.0409,-1.9927;.3876,-.1755,-2.2458;.2213,-1.3028,-1.2291;-1.9977,-.6219,.6189;-2.3119,.0457,-.6011;-.803,-1.39,.3869;-3.0357,-1.5155,.9436; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF18 water 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 51 819.6222173090 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) -0.0274218555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019385 0.000000 1.036153 1.627793 0.000000 2.876907 1.986235 3.277137 0.000000 3.719204 3.188104 3.207347 3.096776 0.000000 3.936254 3.458773 3.416784 3.056924 0.987683 0.000000 2.564468 2.941842 3.085744 3.503301 5.317218 5.066463 0.000000 1.023817 1.618631 1.674793 2.935283 4.265163 4.260567 1.543636 0.000000 4.628031 4.061951 4.104494 3.831697 0.964971 1.565890 6.274653 5.217647 0.000000 2.974711 3.236644 3.712679 3.687371 5.915684 5.729636 0.965083 2.043402 6.857180 0.000000 2.591449 1.581004 2.966853 0.969017 2.753038 3.024419 3.918518 2.980359 3.449851 4.104510 0.000000 2.884073 1.993136 2.911150 1.542968 1.791204 2.167189 4.410345 3.384361 2.467098 4.767828 0.984317 0.000000 4.135442 4.488854 3.400604 4.950108 4.119323 3.554980 4.149761 3.923397 4.831390 5.109454 5.174617 4.789459 0.000000 3.942592 4.324999 3.416143 4.703970 4.520876 3.919418 3.408360 3.499821 5.322001 4.363383 5.059671 4.847239 0.973288 0.000000 4.977399 5.406084 4.211452 5.912019 4.939636 4.372716 4.871195 4.744182 5.575667 5.835219 6.136097 5.730948 0.965223 1.551706 0.000000 2.543914 2.907916 1.512584 4.153766 2.808723 2.990202 4.246336 3.061243 3.558050 5.017922 3.837621 3.388958 2.754245 3.197866 3.434940 0.000000 2.978987 3.377143 2.013737 4.353986 3.131907 2.996723 4.066184 3.192270 3.893274 4.943088 4.248870 3.807462 1.779820 2.306200 2.461587 0.982902 0.000000 2.848108 2.864659 1.949555 3.766511 1.866328 2.176273 4.649543 3.447377 2.579630 5.377374 3.393251 2.746142 3.095896 3.594497 3.844589 0.979515 1.552274 0.000000 4.477709 4.164907 4.026402 3.476654 2.728207 1.758855 4.672037 4.397324 3.261482 5.413630 3.889683 3.342970 2.831341 2.981548 3.576725 3.700625 3.231820 3.249895 0.000000 4.342890 4.252647 3.746946 3.989574 3.035821 2.170842 4.501592 4.228485 3.637921 5.348973 4.328763 3.798347 1.891053 2.183566 2.605341 3.227558 2.563211 2.980979 0.976153 0.000000 4.019527 3.672813 3.772580 2.817323 3.028647 2.180448 3.896292 3.791594 3.711737 4.572012 3.405396 3.089796 3.021552 2.869658 3.854880 3.819986 3.395720 3.479224 0.971475 1.527131 0.000000 3.434943 3.531453 3.728666 3.356594 5.144250 4.648905 1.448341 2.536369 6.051606 2.014779 4.044311 4.399430 3.775182 2.943138 4.494417 4.576420 4.179532 4.801450 3.822359 3.754389 2.966928 0.000000 3.995950 4.273615 3.937954 4.297596 5.284211 4.660970 2.334349 3.186649 6.159412 3.139828 4.904803 5.013494 2.775347 1.829845 3.311817 4.364193 3.700944 4.695987 3.544657 3.168821 2.937708 1.425803 0.000000 3.332348 3.033100 3.570446 2.197938 4.096580 3.569790 2.386718 2.752177 4.937626 2.841570 3.019024 3.285260 3.835888 3.255061 4.696374 4.311638 4.029794 4.236904 2.869247 3.134237 1.915227 1.439113 2.305231 0.000000 4.661899 4.681756 5.081957 4.190436 6.355161 5.811730 2.367346 3.724901 7.222290 2.432512 4.995825 5.468123 4.990175 4.096228 5.610297 5.983426 5.570699 6.180349 4.823675 4.866935 3.920982 1.407680 2.312449 2.304478 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:.5361,-1.4844,1.642;.8128,-1.9385,.7723;1.1442,-.6481,1.7074;.4607,-2.0393,-1.1799;3.0313,-.3409,-.8678;2.4258,.2984,-1.3152;-1.8802,-.8052,1.1159;-.428,-1.1792,1.4821;3.8719,-.3016,-1.34;-2.3895,-1.6249,1.1225;1.2126,-2.3997,-.6862;1.9447,-1.7649,-.859;.5375,2.5412,.6953;-.3785,2.217,.6385;.4842,3.4523,1.0094;2.1237,.5032,1.6527;1.5949,1.2885,1.3884;2.6356,.27,.8508;1.0826,1.3242,-1.8023;1.0009,1.9105,-1.0262;.324,.7244,-1.7096;-2.0525,-.0798,-.1258;-1.8867,1.3124,.1335;-1.0574,-.452,-1.0965;-3.3214,-.3017,-.6935; 0.8550715 0.5303663 0.4741228 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= 5.02D-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 -860.082108905967 -860.116814658077 -0.034705752110 -860.116971349359 -0.000156691282 -860.117121669710 -0.000150320351 -860.117129232919 -0.000007563210 -860.117130057878 -0.000000824959 -860.117130073762 -0.000000015885 -860.117130081079 -0.000000007316 -860.117130081135 -0.000000000057 -860.117130081 9 8.571659654989e+02 -3.678350909506e+03 1.141463161973e+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. PT1450.700S Tue Apr 25 09:52:21 2023 -24.64518 -24.64308 -24.63888 -19.17362 -19.13904 -19.13480 -19.13121 -19.12979 -19.12440 -19.12399 -6.84703 -1.19482 -1.15334 -1.15019 -1.07846 -1.03163 -1.02586 -1.01759 -1.01379 -1.00884 -1.00262 -0.57876 -0.57157 -0.56268 -0.55090 -0.54673 -0.53697 -0.53194 -0.53179 -0.51909 -0.49889 -0.49463 -0.44348 -0.43521 -0.42683 -0.42273 -0.42061 -0.41243 -0.40242 -0.40097 -0.38984 -0.38806 -0.38043 -0.37036 -0.36091 -0.33722 -0.33499 -0.33359 -0.33039 -0.32650 -0.32401 -0.00500 0.01981 0.02672 0.03242 0.05519 0.07334 0.07918 0.08826 0.10545 0.10797 0.12032 0.12482 0.13139 0.14240 0.14540 0.15351 0.15943 0.16267 0.17072 0.17758 0.18240 0.19262 0.20195 0.20532 0.20736 0.20979 0.22058 0.22362 0.22884 0.23035 0.24191 0.24226 0.24543 0.24709 0.26034 0.26272 0.26814 0.27279 0.27564 0.28085 0.28633 0.29254 0.29703 0.30119 0.30383 0.30719 0.31254 0.32665 0.34165 0.36073 0.37873 0.38444 0.39446 0.39623 0.40259 0.41773 0.42649 0.43456 0.45102 0.45624 0.46981 0.47492 0.48571 0.49215 0.50664 0.51082 0.51584 0.52304 0.52692 0.53565 0.53889 0.54663 0.56143 0.57297 0.57770 0.57822 0.59034 0.60001 0.61894 0.63481 0.64038 0.64872 0.65987 0.66712 0.67294 0.68808 0.69164 0.69963 0.71021 0.71947 0.73304 0.74943 0.76468 0.77510 0.79287 0.81662 0.82547 0.84073 0.84641 0.85440 0.86430 0.88209 0.88474 0.89083 0.89620 0.90616 0.92173 0.93121 0.93933 0.95278 0.95691 0.96327 0.96722 0.97712 0.97757 0.98858 0.99810 1.00720 1.01454 1.01695 1.03151 1.03885 1.05844 1.06576 1.08259 1.08369 1.09607 1.10690 1.11276 1.11979 1.13063 1.13284 1.14532 1.14640 1.15197 1.15665 1.18251 1.18364 1.19087 1.19858 1.21741 1.22883 1.23815 1.24373 1.26537 1.26910 1.27476 1.29523 1.30672 1.31038 1.31886 1.32486 1.33267 1.34134 1.34804 1.35283 1.36032 1.37139 1.37708 1.38633 1.39145 1.40090 1.40791 1.41755 1.42744 1.43136 1.45164 1.46131 1.47573 1.48708 1.49937 1.50861 1.51392 1.52092 1.53939 1.55456 1.56062 1.56476 1.58772 1.59294 1.61145 1.61899 1.64160 1.64731 1.67116 1.67273 1.69150 1.69592 1.71096 1.73584 1.75009 1.76671 1.77699 1.79129 1.80740 1.81720 1.83539 1.85766 1.87569 1.90940 1.93450 1.94839 1.96246 1.98982 2.00430 2.01099 2.06245 2.08714 2.10108 2.13402 2.17825 2.19887 2.21710 2.22404 2.25862 2.26414 2.29138 2.30448 2.32700 2.36679 2.38183 2.40821 2.52321 2.55341 2.60668 2.66240 2.69699 2.70567 2.72298 2.73266 2.75139 2.77147 2.78568 2.81268 2.82594 2.84796 2.85505 2.88633 2.91556 2.96725 2.98900 3.02241 3.03934 3.06278 3.14165 3.14494 3.17236 3.19333 3.20193 3.23838 3.26070 3.28352 3.28809 3.29791 3.31282 3.32694 3.35756 3.36702 3.39609 3.39702 3.41639 3.42949 3.44140 3.45041 3.45353 3.45791 3.47205 3.47428 3.48132 3.49668 3.51528 3.52480 3.54433 3.55766 3.56911 3.58104 3.60696 3.61677 3.63170 3.76851 3.78775 3.82794 3.86000 3.88858 3.93096 3.95939 3.98476 4.03525 4.04474 4.05669 4.07033 4.10028 4.10889 4.12599 4.14351 4.15271 4.17438 4.19183 4.21545 4.23875 4.24828 4.27737 4.29344 4.32591 4.34236 4.35527 4.37632 4.39649 4.42715 4.62409 4.63142 4.63944 4.64907 4.66513 4.67331 4.67769 4.68460 4.70213 4.71167 4.73151 4.74216 4.75332 4.76843 4.79361 4.82881 4.83059 4.85259 4.86228 4.87350 4.88339 4.90296 4.91371 4.93304 4.94976 4.95572 4.96974 5.00128 5.01194 5.03171 5.03773 5.04222 5.07224 5.11074 5.13379 5.13740 5.14665 5.16689 5.18735 5.19216 5.21804 5.23446 5.24101 5.27171 5.27306 5.27739 5.28566 5.31161 5.32533 5.34223 5.35481 5.36027 5.37510 5.38837 5.38943 5.39618 5.40387 5.42469 5.44637 5.45398 5.46088 5.48077 5.49227 5.50848 5.51131 5.52631 5.54892 5.57121 5.57656 5.58725 5.59725 5.60453 5.61916 5.63406 5.65268 5.66553 5.69333 5.74253 5.74919 5.77029 5.78061 5.79078 5.80547 5.84470 5.85235 5.88131 5.90409 5.95147 5.96618 6.09821 6.39834 6.47038 6.47402 6.51401 6.52363 6.60919 6.65287 6.65416 6.65553 6.66150 6.68589 6.70434 6.72693 6.73895 6.76491 6.78322 6.79759 6.86242 6.87203 6.91647 6.93455 6.95147 6.97575 6.98942 7.01029 7.01627 7.02965 7.04680 7.05480 7.07281 7.09180 7.09845 7.13599 7.14568 7.16650 7.21333 7.34050 7.37724 7.38837 7.43124 7.43447 7.65925 8.04423 8.07242 14.36128 14.37115 14.37581 14.38262 14.39279 14.40076 14.40851 14.41350 14.42266 14.43264 14.43815 14.44345 14.45309 14.45568 14.46289 14.48144 14.49450 14.50228 14.51127 14.52720 14.53639 14.65419 14.66838 14.67197 14.69282 14.69617 14.70021 14.84735 14.90365 14.96737 15.05762 15.06095 15.06757 15.07663 15.09558 15.98996 19.34165 19.35360 19.35978 19.36715 19.38457 19.39070 19.41036 19.43446 19.45732 19.47869 19.51976 19.56503 19.57279 19.63440 19.65185 50.02274 50.03340 50.03714 50.05964 50.06726 50.09227 50.16720 66.97501 67.06315 67.07242 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 -0.850210 0.535455 0.604906 0.312677 -0.743240 0.443498 -0.996295 0.677091 0.318499 0.298120 -0.743248 0.429425 -0.692929 0.379110 0.326542 -0.817739 0.433512 0.371912 -0.713411 0.358682 0.324212 1.194591 -0.495522 -0.461667 -0.493969 -0.00000 6.4417 0.7587 1.6026 6.6813 -74.7988 -59.7673 -76.0188 6.5463 -11.7953 4.4470 -4.6038 10.4277 -5.8238 6.5463 -11.7953 4.4470 101.1433 64.7411 -7.0898 -16.8427 -14.5257 -16.9655 -4.2457 -5.7058 27.7230 8.3686 -1470.3559 -696.6285 -644.5620 3.9057 -180.6948 79.6905 55.9373 -24.0161 38.7653 -387.5163 -361.6054 -240.5285 -20.7573 7.3835 -11.9855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1171301 RMSD=6.361e-09 Dipole=2.1932689,1.2764797,-0.6854659 Quadrupole=-2.4372992,-4.8987018,7.3360011,-8.3644962,-3.5664815,-5.6785753 PG=C01 [X(B1F3H14O7)] 0 0.6042012122 1.2527431747 1.8498026691 0 1.1344977883 0.3837916896 1.9032298203 0 0.9064801505 1.691543156 0.9611551408 0 1.1265370934 -1.5447125682 1.427899512 0 2.9678144024 -0.1670695348 -0.6461832994 0 2.26801343 -0.5508024197 -1.2280295587 0 -1.7965756397 0.373181952 1.65197256 0 -0.3717879149 0.9578632915 1.7565651352 0 3.8155382728 -0.3940880324 -1.0474256157 0 -2.0220220327 0.0297930629 2.5252672073 0 1.8704985889 -1.005360015 1.7354934925 0 2.3872395878 -0.8145356793 0.9197451125 0 -0.4999257542 1.490192919 -2.1284380002 0 -1.2511605969 1.1279793246 -1.6267041935 0 -0.8790193909 2.0226495733 -2.8386724449 0 1.4778369191 2.194850545 -0.3458049666 0 0.7774780317 2.0404349097 -1.0179282764 0 2.1504561815 1.5066266506 -0.5285069162 0 0.7617694552 -1.0408502983 -1.9926549886 0 0.3876206874 -0.1755115813 -2.2457896913 0 0.2213357497 -1.3027738717 -1.229051283 0 -1.9976626187 -0.6218499567 0.6189345939 0 -2.3119179462 0.0457214798 -0.601108683 0 -0.803029149 -1.3899897294 0.3868582467 0 -3.0357176928 -1.5154892843 0.9436102921