Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-BF3 CONF36 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0942,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212289/Gau-13298.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212289/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF36/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3912 1.3943 1.3888 1.5083 1.0177 1.0581 1.5295 1.4155 0.9636 0.9601 0.9594 0.982 0.9791 1.7965 0.96 0.9864 1.8106 1.7137 0.9648 0.959 0.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 13 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 21 12 18 18 15 20 20 16 22 22 110.1327 111.2096 107.9833 110.4236 109.9668 107.0433 116.1084 116.1778 112.7229 104.128 103.3716 105.0051 160.8045 112.6478 103.9133 106.2242 158.5306 164.9036 108.3059 104.3406 101.5895 98.231 105.5978 114.0987 113.381 105.4311 98.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 5 5 5 5 6 7 6 7 13 11 13 11 22 8 22 8 -1 -1 -2 -2 173.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.491 181.0341 182.958 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 14 11 11 20 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 16 16 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 21 21 8 20 8 10 22 10 52.8226 -171.1028 -67.3727 68.702 172.6468 -51.2786 -33.2959 75.2377 104.7093 -146.7572 62.1172 -51.4023 -77.0539 169.4266 30.6403 -77.6823 -30.4495 78.4231 68.287 -41.2348 109.5218 16.552 -102.4763 -3.3789 107.8641 -111.243 -102.0556 8.7649 -110.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 672.5234827952 22 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= 292 RedAO= T EigKep= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 37 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00101 0.00182 0.00253 0.00524 0.00697 0.01002 0.01641 0.01876 0.02027 0.02665 0.03080 0.03129 0.03719 0.03939 0.04279 0.05295 0.05425 0.05596 0.05833 0.06159 0.06806 0.07163 0.08509 0.09731 0.10385 0.11637 0.11922 0.12117 0.12779 0.13669 0.13848 0.15685 0.15771 0.16260 0.17293 0.21061 0.21780 0.24377 0.24677 0.25889 0.33433 0.37835 0.41135 0.42607 0.44390 0.48946 0.49859 0.51004 0.52708 0.53767 0.54605 0.55237 0.55415 0.55519 0.55647 0.57037 0.80203 1.89461 2.05096 -9.81414411e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63946 2.66478 2.63786 2.85538 1.90807 1.97856 2.99895 2.76143 1.83462 1.81666 1.81733 1.85152 1.85222 3.43175 1.81859 1.86244 3.40533 3.28374 1.83662 1.81673 1.83724 1.92069 1.95390 1.88263 1.92831 1.90391 1.87265 1.99021 1.98957 1.93494 1.83237 1.85138 1.85177 2.72249 2.04501 1.86141 1.86362 2.74851 2.84175 2.22181 1.86134 1.78414 1.74556 1.86137 2.23765 2.16283 1.85792 1.75503 3.05165 3.08567 3.13343 3.21885 0.96178 -3.07510 -1.12415 1.12215 3.06975 -0.96713 -0.96394 0.97517 1.28658 -3.05750 1.50102 -0.56571 -0.77220 -2.83893 0.16977 -1.78611 -0.50818 1.43441 2.42349 0.28993 2.13355 0.17261 -2.02675 0.14886 2.25396 -2.10509 -2.13898 -0.07608 -2.06290 -0.00001 -0.00002 0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00006 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00006 -0.00010 0.00000 -0.00003 -0.00007 0.00003 0.00033 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00000 0.00045 -0.00000 -0.00009 -0.00036 0.00063 -0.00003 -0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00002 0.00006 0.00000 0.00004 -0.00004 -0.00009 -0.00001 -0.00007 0.00002 -0.00021 -0.00027 -0.00009 0.00000 0.00043 -0.00032 -0.00009 0.00005 0.00011 0.00003 0.00003 0.00005 0.00042 0.00003 0.00032 0.00008 -0.00008 0.00008 0.00006 0.00043 0.00030 0.00042 0.00028 0.00036 0.00023 -0.00015 -0.00017 -0.00022 -0.00024 -0.00062 -0.00042 -0.00056 -0.00037 -0.00062 -0.00055 -0.00032 -0.00036 0.00116 0.00105 0.00012 -0.00093 -0.00055 0.00058 0.00069 -0.00010 0.00082 0.00138 -0.00056 -0.00004 -0.00002 0.00009 0.00001 0.00000 0.00003 0.00011 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00012 0.00000 -0.00000 -0.00003 0.00006 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00006 -0.00003 0.00008 -0.00008 -0.00003 -0.00010 -0.00004 -0.00003 -0.00011 -0.00004 0.00002 0.00008 -0.00008 -0.00017 -0.00001 -0.00001 -0.00012 -0.00002 -0.00018 0.00001 0.00001 0.00010 0.00001 -0.00004 0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00006 0.00005 -0.00002 0.00008 -0.00002 0.00003 -0.00008 -0.00041 -0.00034 -0.00043 -0.00036 0.00006 0.00019 0.00018 0.00008 -0.00022 -0.00007 -0.00015 -0.00016 -0.00001 -0.00031 -0.00059 0.00028 0.00030 0.00040 -0.00010 0.00002 -0.00012 0.00010 -0.00002 -0.00006 0.00006 0.00044 -0.00008 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00057 0.00000 -0.00009 -0.00039 0.00069 -0.00002 -0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00017 -0.00004 -0.00017 -0.00002 -0.00024 -0.00038 -0.00013 0.00002 0.00050 -0.00040 -0.00027 0.00003 0.00011 -0.00010 0.00001 -0.00012 0.00043 0.00004 0.00042 0.00009 -0.00013 0.00009 0.00008 0.00049 0.00028 0.00043 0.00022 0.00042 0.00021 -0.00006 -0.00019 -0.00019 -0.00031 -0.00103 -0.00077 -0.00100 -0.00073 -0.00056 -0.00035 -0.00015 -0.00027 0.00094 0.00098 -0.00004 -0.00109 -0.00057 0.00027 0.00010 0.00017 0.00112 0.00178 -0.00066 2.63948 2.66466 2.63796 2.85536 1.90800 1.97862 2.99939 2.76134 1.83462 1.81665 1.81732 1.85149 1.85224 3.43232 1.81859 1.86235 3.40495 3.28443 1.83660 1.81672 1.83722 1.92070 1.95385 1.88265 1.92831 1.90398 1.87259 1.99022 1.98961 1.93477 1.83233 1.85122 1.85175 2.72226 2.04463 1.86127 1.86364 2.74902 2.84135 2.22154 1.86137 1.78425 1.74546 1.86138 2.23753 2.16326 1.85796 1.75545 3.05174 3.08555 3.13352 3.21893 0.96227 -3.07482 -1.12372 1.12237 3.07016 -0.96693 -0.96400 0.97498 1.28639 -3.05781 1.49999 -0.56648 -0.77319 -2.83966 0.16921 -1.78646 -0.50832 1.43414 2.42443 0.29091 2.13352 0.17152 -2.02732 0.14913 2.25406 -2.10492 -2.13786 -0.07430 -2.06355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000021 0.001698 0.000606 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.322094e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3967 1.4101 1.3959 1.511 1.0097 1.047 1.587 1.4613 0.9708 0.9613 0.9617 0.9798 0.9802 1.816 0.9624 0.9856 1.802 1.7377 0.9719 0.9614 0.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 13 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 21 12 18 18 15 20 20 16 22 22 110.0474 111.9501 107.8668 110.4838 109.0862 107.2947 114.0308 113.9941 110.8641 104.987 106.0764 106.0988 155.9874 117.1706 106.6508 106.7774 157.4782 162.8204 127.3001 106.6467 102.224 100.0131 106.6488 128.208 123.9213 106.4511 100.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 5 5 5 6 7 6 13 11 13 22 8 22 -1 -1 -2 174.8468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.796 179.5322 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 14 11 11 20 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 15 15 15 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 16 16 19 19 19 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 21 21 8 20 8 10 22 55.1061 -176.19 -64.4092 64.2947 175.8836 -55.4125 -55.2296 55.8732 73.7156 -175.1817 86.0021 -32.4129 -44.2437 -162.6587 9.7272 -102.3364 -29.1164 82.1857 138.8555 16.6119 122.2436 9.8897 -116.1245 8.5292 129.1422 -120.613 -122.5543 -4.3589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213749997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1354,.3379,.8368;1.2749,.0527,1.5821;-1.0082,.0093,1.5638;.1028,1.6743,.4601;.1919,-.4775,-.4308;.3373,-1.4779,-.3137;-.5387,-.2536,-1.1628;.1159,2.5496,-1.5269;-3.0204,2.033,-.0395;3.5779,-2.1974,1.1044;-1.5124,.1904,-2.0893;-2.2692,.4667,-1.5278;.6872,-2.9414,-.0395;.0186,-3.3896,.4835;-1.1338,1.0253,-2.4331;1.4925,-2.8905,.5278;-3.202,1.0943,-.1266;-2.7339,.6906,.6143;-.1804,2.5646,-2.4438;.6182,2.5269,-2.9735;2.7556,-2.3759,1.5652;2.3982,-1.5086,1.7989; 0.000000 1.391172 0.000000 1.394335 2.283603 0.000000 1.388846 2.293962 2.285736 0.000000 1.508297 2.346481 2.378114 2.330622 0.000000 2.159088 2.610741 2.747193 3.254239 1.017693 0.000000 2.191520 3.304175 2.779157 2.600409 1.058133 1.728372 0.000000 3.237187 4.152588 4.155626 2.171331 3.220343 4.212107 2.901579 0.000000 3.687837 5.000096 3.273350 3.183192 4.095619 4.865766 3.556543 3.509364 0.000000 4.283775 3.255018 5.110103 5.242308 4.096411 3.609754 5.085797 6.437706 7.921037 0.000000 3.361470 4.611707 3.692182 3.363143 2.470093 3.059014 1.415538 2.921289 3.141789 6.466331 0.000000 3.374946 4.733293 3.370048 3.322185 2.855138 3.471230 1.909655 3.166679 2.287488 6.943723 0.982043 0.000000 3.438976 3.455418 3.761885 4.679315 2.543519 1.529548 3.160542 5.717547 6.204124 3.196599 4.341468 4.750850 0.000000 3.746070 3.825581 3.711331 5.064676 3.057218 2.095675 3.585460 6.271045 6.238078 3.804713 4.666886 4.914288 0.959969 0.000000 3.574355 4.782273 4.125937 3.212673 2.832861 3.594755 1.898299 2.169450 3.209983 6.715709 0.979141 1.555966 4.978005 5.415393 0.000000 3.515653 3.133895 3.966793 4.772105 2.903992 2.009471 3.733234 5.975923 6.702879 2.271960 5.036931 5.444859 0.986364 1.556780 5.567592 0.000000 3.555012 4.903781 2.974398 3.406223 3.752462 4.379207 3.159661 3.884274 0.960120 7.636588 2.742975 1.796461 5.605350 5.554195 3.098770 6.192272 0.000000 2.899429 4.173044 2.084162 3.006408 3.319145 3.872452 2.977999 4.020247 1.520409 6.958451 3.008621 2.203322 5.032199 4.923546 3.458221 5.540213 0.964842 0.000000 3.977424 4.963361 4.824400 3.050448 3.666676 4.598537 3.116281 0.963647 3.758779 7.027878 2.745304 3.098958 6.070325 6.637822 1.810612 6.433207 4.081809 4.402719 0.000000 4.420753 5.225538 5.437804 3.575185 3.958924 4.815757 3.513958 1.531418 4.700083 6.907153 3.283347 3.830353 6.206064 6.878610 2.369794 6.509327 4.974998 5.242168 0.958991 0.000000 3.842034 2.844470 4.455973 4.966183 3.763144 3.191422 4.774841 6.386752 7.441522 0.959355 6.177237 6.549547 2.678327 3.112773 6.533237 1.713655 7.099112 6.359466 7.007185 7.014724 0.000000 3.074963 1.935541 3.736671 4.146286 3.301903 2.951468 4.355665 5.721774 6.729300 1.532499 5.770411 6.062449 2.891403 3.306242 6.066755 2.084615 6.468688 5.707714 6.421793 6.498371 0.966764 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2625,-.303,-.8104;-1.4728,-.0334,-1.4412;-.1117,-1.6771,-.6284;.8063,.2103,-1.5337;-.2681,.396,.5261;-1.0679,.2077,1.1267;.6483,.3994,1.055;2.2626,1.7169,-.9643;3.1557,-1.6355,-.4354;-4.1362,1.4555,-.308;1.9439,.4031,1.6254;2.3332,-.4526,1.3414;-2.3667,-.0367,1.8966;-2.4911,-.9601,2.128;2.4186,1.0828,1.1046;-3.0737,.1815,1.2443;2.6856,-1.912,.3548;1.8055,-2.1494,.0386;2.8611,2.1099,-.3194;2.5896,3.0263,-.2406;-3.9621,.5207,-.1813;-3.2784,.2965,-.827; 1.1515223 0.5049730 0.5011397 -24.65150 -24.65085 -24.64721 -19.16554 -19.16062 -19.15870 -19.15715 -19.15022 -19.14427 -6.86840 -1.21137 -1.16786 -1.16345 -1.07244 -1.05741 -1.05301 -1.04517 -1.03979 -1.02663 -0.59985 -0.59600 -0.57549 -0.57320 -0.56647 -0.56149 -0.55415 -0.53576 -0.51279 -0.50714 -0.45650 -0.44499 -0.43113 -0.42948 -0.42176 -0.41924 -0.41465 -0.40577 -0.39943 -0.38997 -0.37589 -0.37051 -0.35559 -0.35512 -0.34959 -0.34622 -0.33557 -0.02169 -0.00601 0.00967 0.02653 0.04968 0.06702 0.06909 0.08940 0.09914 0.10622 0.11892 0.12223 0.12587 0.13572 0.14313 0.15085 0.15477 0.15845 0.16562 0.16983 0.17499 0.17682 0.18799 0.19905 0.20027 0.20933 0.22176 0.22893 0.23764 0.23981 0.24438 0.25264 0.25403 0.26342 0.26981 0.27958 0.28451 0.29151 0.29537 0.30573 0.31521 0.32667 0.32782 0.34003 0.35121 0.37680 0.37862 0.38838 0.39658 0.41558 0.42803 0.44963 0.46557 0.47128 0.47331 0.48740 0.49579 0.51093 0.52185 0.52574 0.54047 0.54990 0.55388 0.56834 0.57661 0.58906 0.61309 0.62557 0.64066 0.67785 0.70306 0.75498 0.90129 0.92026 0.94268 0.94815 0.95249 0.95956 0.96357 0.97218 0.97486 0.98562 0.99784 1.01264 1.03457 1.04438 1.04797 1.05830 1.07754 1.09150 1.10951 1.17167 1.20316 1.20590 1.23180 1.24653 1.25105 1.26407 1.27735 1.30039 1.30752 1.32816 1.33747 1.34334 1.36832 1.38402 1.39315 1.39977 1.40753 1.41630 1.42270 1.43005 1.43985 1.45908 1.46474 1.47064 1.48813 1.52146 1.53993 1.56556 1.57582 1.58792 1.60964 1.63849 1.64721 1.66755 1.69523 1.70398 1.70912 1.75191 1.76955 1.82735 1.91001 1.94068 1.97507 1.98380 1.99240 2.00363 2.01857 2.06900 2.09487 2.11239 2.13986 2.18688 2.23814 2.26898 2.27335 2.28016 2.32324 2.35553 2.37367 2.44829 2.51931 2.55800 2.56520 2.59964 2.63314 2.64639 2.66056 2.70464 2.73726 2.81426 2.83751 2.89600 3.06482 3.07268 3.08389 3.09403 3.10764 3.12899 3.14039 3.15393 3.17459 3.20112 3.23167 3.24770 3.27833 3.28655 3.30663 3.31128 3.33005 3.46099 3.57144 3.64177 3.66816 3.68485 3.69326 3.77149 3.79622 3.80208 3.80848 3.82231 3.83519 3.84609 3.85676 3.86324 3.86969 3.88853 3.89301 3.90132 3.94708 3.96476 3.97937 4.09670 4.25578 4.27999 4.39517 4.65010 4.66856 4.95092 4.96299 4.97841 4.99802 5.00843 5.07294 5.33372 5.35038 5.35609 5.35914 5.38048 5.55189 5.60287 5.60469 5.61002 5.64030 5.64217 5.84296 6.29955 6.34042 6.36950 6.38079 6.43240 6.44650 6.46930 6.59915 6.66744 14.56507 49.84449 49.84678 49.88184 49.88337 49.90987 49.96051 66.82564 66.84368 66.84743 1-A. -0.8538 2.6241 0.2679 2.7725 -58.5704 -52.2296 -67.5646 -0.6791 -5.9102 -3.8865 0.8844 7.2253 -8.1097 -0.6791 -5.9102 -3.8865 -16.3034 42.0282 -12.7089 -7.4656 19.1878 -15.0410 -6.2880 -9.7748 -4.7115 19.0409 -1887.6962 -416.9076 -544.7725 -119.4125 -31.8485 69.6912 -4.6995 -14.7023 -25.3291 -318.2710 -386.7973 -159.0961 -2.3155 -23.3025 16.7887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; 0.000000 1.396740 0.000000 1.410142 2.299942 0.000000 1.395898 2.314522 2.305362 0.000000 1.511002 2.351387 2.380143 2.342164 0.000000 2.131952 2.596324 2.691600 3.246677 1.009705 0.000000 2.160093 3.288520 2.708285 2.602804 1.047009 1.693741 0.000000 3.014263 4.127888 3.625837 1.869119 3.282222 4.277876 2.922000 0.000000 4.372647 5.589304 3.353025 4.631707 4.522274 4.790271 3.968256 4.592063 0.000000 4.390977 3.281884 4.800567 5.554789 4.527939 3.960483 5.524862 7.269312 7.794656 0.000000 3.356297 4.635802 3.563886 3.424615 2.505604 3.036764 1.461285 2.935599 3.471376 6.942741 0.000000 3.474335 4.808629 3.280818 3.648021 2.893815 3.315567 1.958526 3.278785 2.517518 7.099774 0.979782 0.000000 3.441009 3.475775 3.666383 4.715865 2.594166 1.586976 3.163945 5.854063 5.587836 3.363606 4.304393 4.443412 0.000000 3.927297 4.108614 3.818270 5.224791 3.160644 2.199866 3.532827 6.283583 5.262421 3.923043 4.454142 4.411865 0.962354 0.000000 3.506223 4.816611 3.836509 3.170295 2.920161 3.664553 1.972133 2.190478 3.757316 7.437848 0.980153 1.566290 5.077372 5.313431 0.000000 3.479860 3.140911 3.711206 4.818373 2.999229 2.094312 3.772429 6.201267 6.061430 2.410293 5.037705 5.147471 0.985559 1.563650 5.731103 0.000000 3.675631 4.900641 2.772395 4.095563 3.644097 3.859986 3.095430 4.204079 0.961335 7.023191 2.740154 1.816003 4.670343 4.386358 3.193873 5.191642 0.000000 2.913110 4.067275 1.846541 3.437244 3.189368 3.436936 2.891589 3.918174 1.550504 6.285332 2.973711 2.233800 4.300760 4.117787 3.362260 4.669603 0.971899 0.000000 3.783830 4.978207 4.281737 2.786380 3.775082 4.729816 3.170719 0.970837 4.596050 8.024672 2.733332 3.113114 6.287263 6.654667 1.802025 6.754098 4.265812 4.199613 0.000000 4.453912 5.520787 5.114681 3.345679 4.398607 5.367802 3.856062 1.549699 5.542214 8.553122 3.460230 3.967184 6.937841 7.380499 2.512883 7.393518 5.217084 5.152182 0.961370 0.000000 3.702733 2.764971 3.951284 4.968068 3.863577 3.263481 4.819705 6.663666 6.859665 0.961690 6.196887 6.273247 2.695033 3.174221 6.728249 1.737678 6.097630 5.364360 7.393509 7.995233 0.000000 2.929103 1.846024 3.306320 4.113641 3.361304 2.995125 4.357894 5.875871 6.449555 1.549077 5.759322 5.854431 2.933936 3.501466 6.178210 2.140967 5.716576 4.912097 6.661065 7.243553 0.972226 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,.8431,-.3281;-1.4477,1.5245,-.3229;-.1558,-.0091,-1.4492;.8586,1.7185,-.3086;-.1574,.0105,.9309;-.9385,-.6175,1.0532;.7508,-.4952,1.0561;2.6429,1.5719,.2284;2.1699,-2.3135,-2.173;-4.5777,.7325,.2661;2.0477,-1.1669,1.1013;2.106,-1.6624,.2581;-2.242,-1.516,1.1622;-2.2235,-2.3723,.7232;2.7226,-.4582,1.0472;-2.975,-1.0013,.7509;1.6001,-2.1544,-1.4152;.996,-1.4359,-1.6672;3.4303,1.1352,.5914;3.8642,1.7776,1.1599;-3.8703,.2073,-.1193;-3.1575,.8288,-.345; 1.1552768 0.5562056 0.4839022 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -3.35918140e-01 1.03239836e+00 1.05398408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001193749 -0.001279930 -0.000973753 0.007528327 -0.004404215 0.002928953 -0.008144285 -0.001913360 0.000588184 -0.001428230 0.008575406 -0.006440323 0.000290156 -0.002335178 -0.002390054 -0.000654899 0.003645544 0.000096910 0.002203029 -0.000283180 0.002749799 0.001698647 -0.000022169 0.006393718 -0.000525161 0.003639291 0.000777931 0.003855456 0.000182474 -0.000454407 -0.001185400 -0.000632432 -0.001404534 -0.001520594 0.000486971 -0.000354645 0.000362882 -0.000481020 -0.001342491 -0.001996550 -0.002725374 0.001108753 -0.000576165 0.000801615 -0.001002952 0.000769910 -0.001284484 0.000979294 -0.001058752 -0.001913777 -0.003201280 0.002954222 -0.002082397 0.004809328 -0.003481466 -0.001611187 -0.001358640 0.003165169 0.001266104 -0.002349391 -0.001482539 -0.002984409 -0.000768546 -0.001967505 0.005355705 0.001608144 0.008575406 0.002872890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549724306188 -783.549732469845 -0.000008163657 -783.549732488516 -0.000000018671 -783.549732568570 -0.000000080054 -783.549732572074 -0.000000003503 -783.549732572191 -0.000000000118 -783.549732572223 -0.000000000031 -783.549732572 7 7.811833999429e+02 -3.209234280551e+03 9.696367611445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT15052.900S Fri Sep 30 02:05:30 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.976545 -0.417048 -0.372398 -0.408943 -0.988624 0.577727 0.569276 0.285158 0.256773 0.268729 -0.752498 0.408850 -0.678882 0.277120 0.391074 0.405014 -0.536616 0.282072 -0.545321 0.263090 -0.571900 0.310801 -0.00000 -24.65679 -24.65618 -24.65442 -19.17314 -19.15157 -19.15041 -19.14565 -19.14553 -19.13762 -6.87765 -1.21430 -1.17271 -1.16875 -1.07452 -1.04675 -1.04011 -1.03482 -1.03217 -1.02033 -0.60333 -0.59808 -0.57245 -0.56757 -0.56470 -0.55783 -0.54828 -0.53340 -0.51420 -0.50873 -0.45209 -0.44095 -0.43405 -0.42500 -0.42036 -0.41675 -0.41178 -0.40230 -0.39689 -0.38750 -0.38129 -0.37416 -0.34841 -0.34542 -0.34401 -0.33982 -0.33212 -0.01375 0.00179 0.01686 0.03102 0.05254 0.05910 0.08213 0.09138 0.10087 0.10864 0.12168 0.12534 0.13482 0.13759 0.14707 0.15161 0.15639 0.15901 0.16948 0.17763 0.17992 0.18453 0.19300 0.20102 0.20974 0.21596 0.22794 0.23434 0.24074 0.24690 0.25017 0.25335 0.26906 0.27232 0.27470 0.28331 0.28929 0.29628 0.29959 0.30635 0.31107 0.32119 0.32742 0.34010 0.34868 0.36586 0.36983 0.37711 0.40415 0.40739 0.42158 0.42848 0.46406 0.47588 0.48702 0.49183 0.49634 0.50054 0.50997 0.52699 0.52975 0.55176 0.55401 0.56393 0.58224 0.59967 0.63297 0.63945 0.64369 0.66234 0.68020 0.76443 0.90949 0.92630 0.93358 0.95139 0.96398 0.97349 0.99042 0.99467 0.99534 1.00903 1.01694 1.02116 1.03103 1.05132 1.06546 1.06879 1.08182 1.08775 1.12184 1.16093 1.22066 1.23090 1.23907 1.24612 1.25496 1.28144 1.29260 1.31650 1.31870 1.33086 1.33931 1.34787 1.35533 1.36847 1.37512 1.39130 1.39489 1.40252 1.42151 1.42735 1.44129 1.44919 1.46935 1.47354 1.50339 1.51633 1.53466 1.54689 1.56799 1.59084 1.59431 1.60931 1.61662 1.66632 1.70068 1.72081 1.73377 1.74591 1.76060 1.80457 1.87384 1.95119 1.97254 1.98880 2.00191 2.01253 2.03162 2.06757 2.06973 2.19939 2.21171 2.22992 2.26261 2.26876 2.27025 2.28579 2.31316 2.37419 2.39840 2.41983 2.44984 2.47086 2.48217 2.54320 2.64651 2.65484 2.66566 2.67829 2.72335 2.75401 2.83797 2.86508 3.07397 3.07457 3.09670 3.10466 3.10938 3.13664 3.16467 3.17577 3.19702 3.20366 3.22281 3.26467 3.28533 3.29319 3.29847 3.30128 3.32788 3.43612 3.60757 3.66335 3.69128 3.69809 3.70697 3.77059 3.78216 3.79587 3.79852 3.81270 3.83310 3.84099 3.86373 3.87148 3.88257 3.88685 3.90144 3.90690 3.91015 3.95633 3.96797 4.07697 4.23787 4.25260 4.38581 4.64862 4.66803 4.94530 4.95942 4.96382 4.97759 5.00422 5.07143 5.32370 5.35008 5.36019 5.36911 5.37445 5.51957 5.61063 5.61974 5.63699 5.64232 5.65105 5.78084 6.29875 6.32008 6.37550 6.40037 6.43377 6.45207 6.48430 6.64026 6.70904 14.54117 49.84746 49.85644 49.86752 49.88011 49.91776 49.95145 66.82083 66.83711 66.83926 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 B F F F O H H H H H O H O H H H O H O H O H 0.951383 -0.380324 -0.379936 -0.395235 -0.916483 0.553377 0.562168 0.299428 0.281725 0.280379 -0.714467 0.381764 -0.654771 0.269585 0.383308 0.396214 -0.586838 0.280028 -0.599267 0.283068 -0.604760 0.309655 -0.00000 -6.48689310e-02 -1.66112431e-01 7.31427482e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1649 -0.4222 0.0186 0.4536 -45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476 9.7299 -2.8416 -6.8883 2.1032 -3.4099 8.1476 -34.8320 0.6728 -23.1859 1.3941 32.7537 17.0290 22.4453 1.5999 -2.5919 19.9798 -1378.0836 -623.1179 -352.1027 -48.3369 -26.1675 62.7737 20.4252 -21.5810 51.2480 -280.6455 -323.7846 -153.9205 86.7598 -4.3397 -18.3017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497326 3.626E-9 2.4E-5 3.0282921,1.618804,-4.6470961,-4.00137,-1.7513908,-7.1627537 C01 [X(B1F3H12O6)] -0.0948331 -0.1501101 0.0181236 -0.000015639 -0.000095851 0.000071824 -0.000015918 -0.000002670 -0.000002211 0.000012209 0.000007685 -0.000023964 0.000004061 0.000072237 -0.000042657 0.000027889 0.000035577 0.000017243 -0.000024786 0.000018842 -0.000005593 -0.000013954 -0.000019754 -0.000027753 0.000011551 -0.000015993 0.000017831 -0.000002526 0.000007802 -0.000009038 0.000006381 -0.000001737 0.000003595 0.000001172 -0.000034101 -0.000014670 0.000000057 0.000028370 -0.000005651 0.000027292 -0.000023049 0.000018249 -0.000008213 0.000010234 -0.000006237 0.000003994 0.000010986 0.000017841 -0.000022477 -0.000023604 -0.000009944 0.000018520 -0.000019254 0.000031317 -0.000002106 0.000001942 -0.000003605 -0.000018664 0.000016871 -0.000017227 0.000007449 0.000002563 -0.000002923 -0.000001466 0.000025360 -0.000021140 0.000005174 -0.000002454 0.000014713 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-BF3 CONF36 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; Optimization 6Agua-BF3 CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF36/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3967 1.4101 1.3959 1.511 1.0097 1.047 1.587 1.4613 0.9708 0.9613 0.9617 0.9798 0.9802 1.816 0.9624 0.9856 1.802 1.7377 0.9719 0.9614 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 13 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 21 12 18 18 15 20 20 16 22 22 110.0474 111.9501 107.8668 110.4838 109.0862 107.2947 114.0308 113.9941 110.8641 104.987 106.0764 106.0988 155.9874 117.1706 106.6508 106.7774 157.4782 162.8204 127.3001 106.6467 102.224 100.0131 106.6488 128.208 123.9213 106.4511 100.556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 5 5 5 5 6 7 6 7 13 11 13 11 22 8 22 8 -1 -1 -2 -2 174.8468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.796 179.5322 184.4263 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 14 11 11 20 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 16 16 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 21 21 8 20 8 10 22 10 55.1061 -176.19 -64.4092 64.2947 175.8836 -55.4125 -55.2296 55.8732 73.7156 -175.1817 86.0021 -32.4129 -44.2437 -162.6587 9.7272 -102.3364 -29.1164 82.1857 138.8555 16.6119 122.2436 9.8897 -116.1245 8.5292 129.1422 -120.613 -122.5543 -4.3589 -118.1954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00034 0.00055 0.00084 0.00105 0.00297 0.00335 0.00368 0.00504 0.00665 0.00869 0.01130 0.01156 0.01493 0.01607 0.01913 0.02097 0.02184 0.02390 0.02613 0.02987 0.03102 0.03291 0.03621 0.04109 0.04409 0.04665 0.05091 0.05486 0.06593 0.06985 0.08323 0.08400 0.09218 0.09528 0.09781 0.11107 0.11874 0.14678 0.18823 0.20124 0.28194 0.29463 0.30129 0.34109 0.38446 0.39640 0.46071 0.46717 0.47840 0.49285 0.49387 0.49974 0.53904 0.54185 0.54279 0.54310 0.69124 1.01134 1.12209 Angle between quadratic step and forces= 82.11 degrees. 1 2 3 0.00434417 0.00000872 0.00000000 0.00000752 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63946 2.66478 2.63786 2.85538 1.90807 1.97856 2.99895 2.76143 1.83462 1.81666 1.81733 1.85152 1.85222 3.43175 1.81859 1.86244 3.40533 3.28374 1.83662 1.81673 1.83724 1.92069 1.95390 1.88263 1.92831 1.90391 1.87265 1.99021 1.98957 1.93494 1.83237 1.85138 1.85177 2.72249 2.04501 1.86141 1.86362 2.74851 2.84175 2.22181 1.86134 1.78414 1.74556 1.86137 2.23765 2.16283 1.85792 1.75503 3.05165 3.08567 3.13343 3.21885 0.96178 -3.07510 -1.12415 1.12215 3.06975 -0.96713 -0.96394 0.97517 1.28658 -3.05750 1.50102 -0.56571 -0.77220 -2.83893 0.16977 -1.78611 -0.50818 1.43441 2.42349 0.28993 2.13355 0.17261 -2.02675 0.14886 2.25396 -2.10509 -2.13898 -0.07608 -2.06290 -0.00001 -0.00002 0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00006 -0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00012 0.00035 -0.00000 -0.00005 0.00012 0.00067 -0.00006 0.00008 0.00002 -0.00000 -0.00003 0.00008 0.00130 0.00001 -0.00012 -0.00045 0.00096 -0.00001 0.00002 -0.00004 0.00006 -0.00000 0.00010 -0.00005 0.00009 -0.00020 -0.00014 0.00021 -0.00061 -0.00068 0.00021 0.00001 -0.00101 -0.00106 -0.00013 0.00010 0.00107 -0.00130 -0.00129 -0.00001 -0.00014 -0.00079 -0.00011 -0.00112 0.00099 0.00009 0.00115 0.00035 0.00031 -0.00026 0.00073 0.00126 0.00045 0.00108 0.00027 0.00121 0.00039 -0.00344 -0.00367 -0.00438 -0.00461 -0.00298 -0.00240 -0.00256 -0.00198 -0.00247 -0.00243 0.00173 0.00106 0.00554 0.00666 -0.00112 -0.00172 -0.00044 0.00018 -0.00154 0.00172 0.00175 0.00343 -0.00168 -0.00017 -0.00012 0.00035 -0.00000 -0.00005 0.00012 0.00067 -0.00006 0.00008 0.00002 -0.00000 -0.00003 0.00008 0.00130 0.00001 -0.00012 -0.00045 0.00096 -0.00001 0.00002 -0.00004 0.00006 -0.00000 0.00010 -0.00005 0.00009 -0.00020 -0.00014 0.00021 -0.00061 -0.00068 0.00021 0.00001 -0.00101 -0.00106 -0.00013 0.00010 0.00107 -0.00130 -0.00129 -0.00001 -0.00014 -0.00079 -0.00012 -0.00112 0.00099 0.00009 0.00114 0.00035 0.00031 -0.00026 0.00073 0.00126 0.00045 0.00108 0.00027 0.00121 0.00039 -0.00344 -0.00367 -0.00438 -0.00461 -0.00298 -0.00240 -0.00256 -0.00198 -0.00247 -0.00243 0.00173 0.00106 0.00554 0.00666 -0.00112 -0.00172 -0.00044 0.00018 -0.00154 0.00172 0.00175 0.00343 -0.00168 2.63929 2.66466 2.63821 2.85538 1.90801 1.97868 2.99962 2.76136 1.83470 1.81668 1.81733 1.85149 1.85230 3.43305 1.81860 1.86232 3.40488 3.28469 1.83662 1.81675 1.83720 1.92075 1.95390 1.88273 1.92826 1.90400 1.87245 1.99007 1.98978 1.93433 1.83168 1.85160 1.85178 2.72148 2.04396 1.86127 1.86372 2.74958 2.84046 2.22051 1.86132 1.78400 1.74477 1.86126 2.23653 2.16383 1.85801 1.75618 3.05200 3.08598 3.13317 3.21958 0.96304 -3.07465 -1.12307 1.12242 3.07095 -0.96674 -0.96737 0.97150 1.28220 -3.06210 1.49804 -0.56812 -0.77476 -2.84092 0.16730 -1.78854 -0.50645 1.43547 2.42903 0.29659 2.13244 0.17089 -2.02719 0.14904 2.25241 -2.10337 -2.13723 -0.07265 -2.06458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000021 0.018880 0.004347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013278e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.8855286582 22 22 22 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) -0.0211417670 0.000000 1.396740 0.000000 1.410142 2.299942 0.000000 1.395898 2.314522 2.305362 0.000000 1.511002 2.351387 2.380143 2.342164 0.000000 2.131952 2.596324 2.691600 3.246677 1.009705 0.000000 2.160093 3.288520 2.708285 2.602804 1.047009 1.693741 0.000000 3.014263 4.127888 3.625837 1.869119 3.282222 4.277876 2.922000 0.000000 4.372647 5.589304 3.353025 4.631707 4.522274 4.790271 3.968256 4.592063 0.000000 4.390977 3.281884 4.800567 5.554789 4.527939 3.960483 5.524862 7.269312 7.794656 0.000000 3.356297 4.635802 3.563886 3.424615 2.505604 3.036764 1.461285 2.935599 3.471376 6.942741 0.000000 3.474335 4.808629 3.280818 3.648021 2.893815 3.315567 1.958526 3.278785 2.517518 7.099774 0.979782 0.000000 3.441009 3.475775 3.666383 4.715865 2.594166 1.586976 3.163945 5.854063 5.587836 3.363606 4.304393 4.443412 0.000000 3.927297 4.108614 3.818270 5.224791 3.160644 2.199866 3.532827 6.283583 5.262421 3.923043 4.454142 4.411865 0.962354 0.000000 3.506223 4.816611 3.836509 3.170295 2.920161 3.664553 1.972133 2.190478 3.757316 7.437848 0.980153 1.566290 5.077372 5.313431 0.000000 3.479860 3.140911 3.711206 4.818373 2.999229 2.094312 3.772429 6.201267 6.061430 2.410293 5.037705 5.147471 0.985559 1.563650 5.731103 0.000000 3.675631 4.900641 2.772395 4.095563 3.644097 3.859986 3.095430 4.204079 0.961335 7.023191 2.740154 1.816003 4.670343 4.386358 3.193873 5.191642 0.000000 2.913110 4.067275 1.846541 3.437244 3.189368 3.436936 2.891589 3.918174 1.550504 6.285332 2.973711 2.233800 4.300760 4.117787 3.362260 4.669603 0.971899 0.000000 3.783830 4.978207 4.281737 2.786380 3.775082 4.729816 3.170719 0.970837 4.596050 8.024672 2.733332 3.113114 6.287263 6.654667 1.802025 6.754098 4.265812 4.199613 0.000000 4.453912 5.520787 5.114681 3.345679 4.398607 5.367802 3.856062 1.549699 5.542214 8.553122 3.460230 3.967184 6.937841 7.380499 2.512883 7.393518 5.217084 5.152182 0.961370 0.000000 3.702733 2.764971 3.951284 4.968068 3.863577 3.263481 4.819705 6.663666 6.859665 0.961690 6.196887 6.273247 2.695033 3.174221 6.728249 1.737678 6.097630 5.364360 7.393509 7.995233 0.000000 2.929103 1.846024 3.306320 4.113641 3.361304 2.995125 4.357894 5.875871 6.449555 1.549077 5.759322 5.854431 2.933936 3.501466 6.178210 2.140967 5.716576 4.912097 6.661065 7.243553 0.972226 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,.8431,-.3281;-1.4477,1.5245,-.3229;-.1558,-.0091,-1.4492;.8586,1.7185,-.3086;-.1574,.0105,.9309;-.9385,-.6175,1.0532;.7508,-.4952,1.0561;2.6429,1.5719,.2284;2.1699,-2.3135,-2.173;-4.5777,.7325,.2661;2.0477,-1.1669,1.1013;2.106,-1.6624,.2581;-2.242,-1.516,1.1622;-2.2235,-2.3723,.7232;2.7226,-.4582,1.0472;-2.975,-1.0013,.7509;1.6001,-2.1544,-1.4152;.996,-1.4359,-1.6672;3.4303,1.1352,.5914;3.8642,1.7776,1.1599;-3.8703,.2073,-.1193;-3.1575,.8288,-.345; 1.1552768 0.5562056 0.4839022 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= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732572220 -783.549732572 1 7.811834090470e+02 -3.209234281739e+03 9.696367532281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D+01 1.07D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D+00 2.00D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.29D-02 1.44D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.99D-07 3.51D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.50D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 9.95D-14 4.05D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.68D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.07D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.337 -0.074 65.017 0.880 0.617 58.387 82.507 -0.849 77.444 0.715 1.631 71.097 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3265.500S Fri Sep 30 02:12:38 2022 -24.65679 -24.65618 -24.65442 -19.17314 -19.15157 -19.15041 -19.14565 -19.14553 -19.13762 -6.87765 -1.21430 -1.17272 -1.16875 -1.07452 -1.04675 -1.04011 -1.03482 -1.03217 -1.02033 -0.60333 -0.59808 -0.57245 -0.56757 -0.56470 -0.55783 -0.54828 -0.53340 -0.51420 -0.50873 -0.45209 -0.44095 -0.43405 -0.42500 -0.42036 -0.41675 -0.41178 -0.40230 -0.39689 -0.38750 -0.38129 -0.37416 -0.34841 -0.34542 -0.34401 -0.33982 -0.33212 -0.01375 0.00179 0.01686 0.03102 0.05254 0.05910 0.08213 0.09138 0.10087 0.10864 0.12168 0.12534 0.13482 0.13759 0.14707 0.15161 0.15639 0.15901 0.16948 0.17763 0.17992 0.18453 0.19300 0.20102 0.20974 0.21596 0.22794 0.23434 0.24074 0.24690 0.25017 0.25335 0.26906 0.27232 0.27470 0.28331 0.28929 0.29628 0.29959 0.30635 0.31107 0.32119 0.32742 0.34010 0.34868 0.36586 0.36983 0.37711 0.40415 0.40739 0.42158 0.42848 0.46406 0.47588 0.48702 0.49183 0.49634 0.50054 0.50997 0.52699 0.52975 0.55176 0.55401 0.56393 0.58224 0.59967 0.63297 0.63945 0.64369 0.66234 0.68020 0.76443 0.90949 0.92630 0.93358 0.95139 0.96398 0.97349 0.99042 0.99467 0.99534 1.00903 1.01694 1.02116 1.03103 1.05132 1.06546 1.06879 1.08182 1.08775 1.12184 1.16093 1.22066 1.23090 1.23907 1.24612 1.25496 1.28144 1.29260 1.31650 1.31870 1.33086 1.33931 1.34787 1.35533 1.36847 1.37512 1.39130 1.39489 1.40251 1.42151 1.42735 1.44129 1.44919 1.46935 1.47354 1.50339 1.51633 1.53466 1.54689 1.56799 1.59084 1.59431 1.60931 1.61662 1.66632 1.70068 1.72081 1.73377 1.74591 1.76060 1.80457 1.87384 1.95119 1.97254 1.98880 2.00191 2.01253 2.03162 2.06757 2.06973 2.19939 2.21171 2.22992 2.26261 2.26876 2.27025 2.28579 2.31316 2.37419 2.39840 2.41983 2.44984 2.47086 2.48217 2.54320 2.64651 2.65484 2.66566 2.67829 2.72335 2.75401 2.83797 2.86508 3.07397 3.07457 3.09670 3.10466 3.10938 3.13664 3.16467 3.17577 3.19702 3.20366 3.22281 3.26467 3.28533 3.29319 3.29847 3.30128 3.32788 3.43612 3.60757 3.66335 3.69128 3.69809 3.70697 3.77059 3.78216 3.79587 3.79852 3.81270 3.83310 3.84099 3.86373 3.87148 3.88257 3.88685 3.90144 3.90690 3.91015 3.95633 3.96797 4.07697 4.23787 4.25260 4.38581 4.64862 4.66803 4.94530 4.95942 4.96382 4.97759 5.00422 5.07143 5.32370 5.35008 5.36019 5.36911 5.37445 5.51957 5.61063 5.61974 5.63699 5.64232 5.65105 5.78084 6.29875 6.32008 6.37550 6.40037 6.43377 6.45207 6.48430 6.64026 6.70904 14.54117 49.84746 49.85644 49.86752 49.88011 49.91776 49.95145 66.82083 66.83711 66.83926 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 B F F F O H H H H H O H O H H H O H O H O H 0.951384 -0.380324 -0.379936 -0.395235 -0.916484 0.553377 0.562168 0.299428 0.281725 0.280379 -0.714467 0.381764 -0.654771 0.269585 0.383308 0.396214 -0.586837 0.280028 -0.599267 0.283068 -0.604760 0.309655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.951384 -0.380324 -0.379936 -0.395235 0.199062 0.050605 0.011027 -0.025085 -0.016771 -0.014726 0.00000 -6.48689940e-02 -1.66113174e-01 7.31421160e-03 7.53372869e+01 -7.41521999e-02 6.50173390e+01 8.79895335e-01 6.16623341e-01 5.83867158e+01 -4.6695 -2.3224 -0.0013 -0.0012 -0.0006 3.7635 10.0061 28.1349 39.0232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8960 28.1343 39.0220 44.0623 73.5192 89.3379 107.0952 138.6376 170.1256 189.0099 205.0798 215.4545 216.4737 225.4663 238.8202 243.9222 271.3940 280.2775 318.8059 336.9673 358.9337 365.0916 390.5557 398.6829 479.6939 499.4869 510.6778 516.4313 554.2039 557.2290 596.3702 628.8559 740.3569 793.9226 884.6013 914.2455 942.9842 1009.6076 1060.8155 1070.7898 1264.4506 1352.7091 1624.9658 1629.9319 1631.9641 1659.0268 1689.1355 1767.6734 2354.8587 2975.8477 3424.2335 3523.4590 3550.3947 3689.2298 3694.2780 3714.7033 3873.9469 3890.0801 3894.8040 3896.1129 5.9329 5.1938 8.5861 4.7626 6.6878 7.0947 8.2298 5.7484 6.5134 7.2988 1.1673 1.1807 1.3405 2.2778 5.9817 5.6280 6.4696 5.3428 1.1329 1.0955 1.5533 2.5679 1.2503 5.1780 1.5769 7.1366 4.4023 2.8725 1.0960 1.1591 1.0970 1.0734 11.4937 1.0459 1.0805 1.1189 6.7961 1.4468 3.6044 3.0166 1.1657 1.1988 1.0806 1.0794 1.0811 1.0729 1.0705 1.0578 1.1076 1.0710 1.0633 1.0469 1.0841 1.0560 1.0559 1.0544 1.0672 1.0723 1.0725 1.0736 0.0003 0.0024 0.0077 0.0054 0.0213 0.0334 0.0556 0.0651 0.1111 0.1536 0.0289 0.0323 0.0370 0.0682 0.2010 0.1973 0.2808 0.2473 0.0678 0.0733 0.1179 0.2017 0.1124 0.4849 0.2138 1.0490 0.6764 0.4514 0.1983 0.2121 0.2299 0.2501 3.7119 0.3884 0.4982 0.5510 3.5606 0.8689 2.3898 2.0378 1.0981 1.2925 1.6811 1.6896 1.6964 1.7399 1.7995 1.9474 3.6189 5.5880 7.3460 7.6576 8.0515 8.4684 8.4906 8.5728 9.4367 9.5604 9.5859 9.6021 4.0432 0.2213 0.0864 7.0920 1.5570 3.1464 0.3717 2.6791 5.5667 11.8480 112.2549 125.7538 92.3860 79.4944 14.1140 30.3585 5.3005 52.9687 141.0669 84.2519 10.3213 9.1351 60.7149 61.2678 18.5950 5.1728 47.1334 161.3016 113.5494 89.7773 153.0318 209.0199 0.4964 25.6524 276.2499 306.1947 215.5668 100.8611 250.1090 374.0279 286.1586 129.6936 52.5359 60.9581 99.5710 27.4420 36.2886 53.3462 2731.9986 1527.5090 726.6819 341.2526 731.2082 447.0786 299.0095 293.3252 86.3126 137.2363 98.7422 113.3156 -0.01 -0.08 -0.08 0.01 -0.04 -0.08 -0.05 -0.11 -0.05 0.02 -0.11 -0.12 -0.01 -0.04 -0.05 -0.03 -0.00 0.01 -0.02 -0.06 -0.05 -0.04 -0.00 0.12 0.38 0.34 -0.11 0.00 0.21 0.21 -0.02 -0.04 -0.02 0.06 0.03 -0.06 -0.09 0.09 0.13 -0.19 0.06 0.17 -0.04 -0.02 0.08 -0.08 0.12 0.16 0.27 0.14 -0.14 0.17 0.06 -0.11 -0.06 0.03 0.21 -0.16 0.05 0.26 -0.07 0.14 0.18 -0.04 0.08 0.09 0.01 -0.01 -0.05 -0.00 -0.03 -0.10 0.09 0.01 -0.07 -0.01 0.02 0.02 -0.03 -0.03 -0.07 -0.00 -0.09 -0.15 -0.01 0.02 -0.01 -0.01 0.04 -0.00 -0.06 -0.21 0.13 0.05 0.17 0.51 0.01 0.06 0.07 0.02 0.01 0.10 0.04 -0.15 -0.25 0.02 -0.03 -0.48 -0.00 0.07 0.04 -0.01 -0.06 -0.05 -0.03 -0.08 0.13 0.03 -0.05 0.07 -0.00 0.05 0.00 -0.01 0.06 -0.01 -0.07 0.15 0.30 -0.06 0.11 0.23 0.03 0.03 0.01 -0.07 -0.16 -0.13 0.34 0.11 -0.02 -0.11 0.19 0.23 -0.03 -0.03 -0.02 -0.07 0.03 0.01 -0.05 -0.06 -0.01 -0.06 -0.07 -0.10 0.29 0.05 0.02 -0.10 0.07 0.01 -0.05 -0.07 -0.00 -0.04 -0.10 0.01 -0.11 0.11 0.16 -0.20 0.03 0.31 -0.05 -0.07 -0.04 -0.12 0.08 0.14 0.17 -0.04 -0.05 0.23 0.01 -0.06 -0.03 -0.13 -0.22 0.13 -0.15 -0.33 -0.13 -0.00 0.04 -0.11 -0.06 -0.04 0.04 0.03 -0.06 0.00 -0.04 -0.05 0.10 0.07 -0.08 -0.01 0.09 -0.02 0.07 0.00 -0.08 0.05 0.03 -0.02 0.05 -0.03 -0.11 -0.07 0.10 0.21 -0.35 -0.39 -0.11 0.02 -0.04 0.01 0.03 -0.05 -0.12 0.03 -0.06 -0.12 0.06 0.05 0.13 0.03 -0.00 0.23 0.03 -0.04 -0.09 0.04 0.01 0.11 -0.19 -0.16 -0.03 -0.11 -0.10 -0.05 -0.09 0.10 0.25 -0.24 0.03 0.44 0.02 -0.06 0.04 0.01 -0.07 0.00 0.01 -0.11 0.08 0.00 -0.13 0.13 0.02 -0.07 0.05 -0.01 -0.08 0.09 0.06 -0.15 0.05 0.03 -0.11 0.04 0.09 -0.10 -0.00 0.02 0.19 0.00 -0.15 -0.25 -0.08 -0.10 0.21 -0.11 0.21 0.10 -0.13 0.21 0.07 -0.11 -0.18 0.12 -0.08 -0.30 0.10 -0.05 0.14 0.17 -0.17 -0.12 0.19 -0.08 -0.01 -0.12 -0.01 -0.02 -0.13 0.00 0.07 0.25 -0.04 -0.04 0.23 0.07 -0.14 0.17 -0.13 -0.08 0.12 -0.09 0.01 0.04 0.09 -0.03 -0.02 -0.02 0.05 -0.17 0.25 -0.05 0.10 -0.08 0.05 0.23 0.22 0.05 0.21 0.15 -0.01 0.11 0.07 -0.12 0.01 0.03 0.20 0.02 -0.11 -0.03 -0.00 0.10 -0.07 -0.07 -0.12 -0.11 -0.08 -0.12 0.14 0.06 -0.18 0.32 0.18 -0.39 -0.04 -0.10 -0.13 0.09 0.05 -0.12 0.08 -0.17 -0.15 0.07 -0.16 -0.09 -0.13 -0.02 0.03 -0.15 -0.06 0.09 -0.06 0.03 0.01 -0.08 0.06 -0.01 0.03 -0.00 -0.03 -0.04 -0.13 0.20 -0.05 0.07 -0.09 -0.06 0.11 -0.17 0.24 -0.05 -0.08 0.19 0.02 -0.02 0.21 -0.09 -0.03 -0.21 -0.14 -0.06 -0.08 0.02 0.09 -0.13 -0.01 0.04 0.14 -0.21 0.19 0.14 -0.17 0.17 0.11 0.17 -0.11 0.08 0.17 -0.10 0.11 -0.18 0.18 0.08 0.16 -0.07 0.01 0.11 0.14 0.01 0.11 0.13 -0.20 -0.11 -0.01 -0.12 -0.00 -0.20 -0.15 0.02 -0.05 -0.16 0.04 -0.03 -0.00 0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.02 0.01 0.01 0.01 -0.05 0.02 0.08 0.02 0.02 0.09 0.02 0.01 0.09 0.01 0.41 -0.04 0.06 -0.13 0.05 -0.04 -0.25 -0.16 0.15 0.02 0.04 -0.01 -0.01 0.06 -0.03 0.02 0.07 -0.04 0.07 0.07 -0.03 0.09 -0.03 0.03 -0.05 -0.00 -0.00 -0.07 0.10 -0.00 -0.07 0.11 0.02 0.36 -0.09 0.12 0.28 -0.15 0.25 -0.31 -0.15 0.02 -0.36 -0.13 -0.07 0.06 -0.10 0.04 0.02 -0.17 -0.15 0.14 -0.15 0.07 0.01 -0.05 0.03 0.02 -0.01 0.08 0.01 -0.01 0.07 0.04 -0.02 0.10 -0.10 0.03 0.01 -0.44 0.21 -0.11 0.14 0.13 -0.02 -0.01 -0.01 0.02 -0.09 0.10 -0.05 0.04 0.03 -0.01 0.07 0.06 -0.08 -0.01 -0.00 0.04 0.05 0.06 0.00 -0.28 0.35 -0.02 -0.24 0.42 0.05 -0.08 0.02 -0.02 0.06 0.08 -0.19 0.09 0.06 -0.01 0.13 0.00 -0.06 -0.12 -0.02 -0.02 -0.22 -0.16 0.00 -0.08 -0.02 -0.01 -0.26 0.13 -0.03 -0.01 -0.01 -0.02 0.01 -0.05 0.01 -0.00 0.03 -0.04 0.30 -0.04 0.03 -0.07 -0.18 -0.03 0.26 0.20 -0.18 0.03 -0.00 -0.01 0.05 -0.02 0.00 0.05 0.03 -0.00 0.01 0.07 -0.10 0.07 -0.04 0.01 0.10 0.12 0.01 0.05 -0.01 0.03 0.03 -0.04 -0.01 0.25 -0.09 0.08 0.12 -0.18 0.28 0.31 0.17 -0.02 0.37 0.12 0.04 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.17 0.23 0.09 0.18 -0.01 0.06 0.01 0.08 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.03 0.04 -0.04 0.12 0.01 0.00 -0.02 -0.02 -0.05 -0.04 -0.05 -0.05 0.02 -0.01 0.03 0.06 0.67 0.14 -0.60 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 -0.01 0.02 -0.12 -0.22 -0.02 0.47 0.11 0.70 -0.01 0.03 -0.05 0.02 0.03 -0.05 -0.02 0.00 -0.01 -0.04 -0.14 0.27 -0.01 0.04 -0.03 0.03 -0.07 -0.19 0.03 0.02 0.04 0.04 0.01 -0.02 -0.02 -0.04 0.01 0.05 -0.05 -0.04 -0.01 -0.00 -0.04 0.08 -0.15 -0.17 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.03 0.01 -0.01 -0.06 0.37 0.66 0.14 0.21 0.01 0.33 -0.00 -0.03 0.05 -0.08 -0.05 0.05 0.02 0.06 -0.03 -0.01 -0.03 0.15 -0.00 -0.04 -0.02 0.04 0.02 -0.11 -0.06 -0.05 -0.03 -0.15 -0.07 0.11 0.04 0.05 -0.03 -0.24 0.00 0.25 0.02 -0.02 -0.01 0.03 -0.06 -0.08 -0.02 0.00 -0.01 -0.01 0.03 -0.04 -0.02 0.00 0.01 -0.00 -0.02 0.04 -0.06 0.00 0.01 -0.07 -0.01 -0.01 -0.11 0.02 0.05 0.01 -0.07 -0.14 -0.38 -0.59 -0.30 0.11 -0.05 0.20 0.03 -0.10 0.17 0.10 -0.10 0.19 0.02 0.07 -0.02 0.06 0.06 0.01 0.02 -0.09 0.16 0.02 0.05 -0.06 0.02 -0.01 -0.13 0.13 0.06 -0.20 0.04 0.08 -0.03 -0.17 0.20 -0.00 0.02 -0.04 0.01 -0.00 -0.04 -0.05 -0.04 -0.08 0.03 -0.03 -0.01 -0.02 -0.05 0.02 -0.06 0.02 -0.14 0.16 -0.07 -0.06 -0.04 -0.12 -0.06 -0.03 -0.03 -0.01 -0.05 -0.10 -0.03 0.14 0.00 -0.13 0.05 -0.10 -0.30 -0.03 -0.04 0.16 -0.11 0.01 0.14 -0.09 0.16 0.34 -0.11 0.19 0.39 -0.20 -0.06 0.18 -0.09 0.11 0.36 -0.05 0.05 -0.01 0.06 0.06 -0.02 0.00 -0.09 -0.10 0.02 0.10 -0.15 -0.07 0.08 -0.14 0.09 -0.05 0.02 0.08 0.01 -0.02 -0.01 -0.00 -0.04 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.06 -0.03 0.01 0.08 0.10 0.08 -0.03 -0.14 -0.04 -0.06 0.16 -0.30 0.01 0.10 -0.03 0.14 0.33 0.20 0.18 0.17 0.31 0.01 -0.05 0.03 -0.03 -0.06 0.03 0.06 0.42 0.03 0.02 -0.04 0.04 -0.06 -0.09 -0.24 -0.12 -0.09 -0.08 -0.10 -0.22 0.04 -0.14 -0.30 0.17 -0.03 0.05 -0.03 0.01 0.00 -0.04 -0.08 -0.01 -0.00 -0.03 0.06 -0.14 -0.11 0.00 -0.02 -0.03 -0.07 0.18 -0.02 -0.02 -0.02 0.05 -0.10 0.04 0.00 0.05 -0.04 -0.09 -0.07 0.07 0.06 0.05 0.06 -0.04 0.34 -0.05 0.08 -0.06 -0.03 0.06 -0.04 -0.05 0.34 -0.10 0.14 0.44 -0.05 0.04 0.09 -0.07 -0.03 0.29 -0.16 0.20 0.02 -0.01 0.04 0.01 -0.01 0.05 -0.02 -0.01 -0.01 -0.07 -0.00 0.02 -0.19 0.21 -0.15 -0.15 0.11 -0.27 -0.04 0.06 -0.02 0.02 0.16 -0.20 -0.08 -0.06 0.09 -0.06 0.07 0.06 0.01 -0.01 0.00 0.05 -0.07 -0.04 0.01 0.04 -0.05 -0.09 -0.08 0.10 -0.10 0.31 -0.07 -0.13 -0.22 -0.06 0.33 -0.08 -0.05 0.29 -0.08 -0.05 -0.14 0.02 -0.06 -0.31 -0.11 0.19 0.27 -0.04 -0.10 -0.10 0.04 -0.12 0.00 0.03 0.07 -0.17 -0.04 0.30 -0.06 -0.09 0.02 -0.05 -0.13 0.06 0.05 -0.08 0.06 -0.07 0.06 0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.05 -0.06 -0.00 0.01 -0.01 0.00 -0.13 -0.11 -0.08 -0.00 -0.06 -0.26 -0.29 -0.04 -0.03 0.01 -0.01 0.01 0.04 -0.02 0.04 0.01 -0.04 -0.09 -0.31 0.60 -0.00 -0.01 0.08 0.06 -0.15 -0.26 0.01 0.00 -0.00 -0.06 -0.04 0.04 0.01 -0.01 0.01 -0.06 0.15 -0.10 0.00 0.04 -0.00 -0.12 0.29 0.28 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 -0.02 -0.46 -0.38 -0.01 0.10 -0.03 0.08 0.12 -0.02 0.00 0.01 -0.04 0.09 0.11 -0.09 -0.01 -0.00 0.01 -0.00 0.08 -0.16 0.09 -0.06 0.22 -0.02 0.05 0.09 0.00 -0.01 0.01 -0.10 -0.08 0.06 0.02 -0.03 0.05 -0.27 0.50 -0.33 0.00 -0.01 0.00 0.05 -0.10 -0.10 0.02 0.00 0.02 0.04 0.03 0.01 -0.02 -0.05 0.04 -0.02 0.05 0.01 0.02 -0.06 -0.06 0.04 -0.09 -0.14 0.04 -0.05 -0.05 0.04 0.07 0.00 -0.17 0.03 -0.15 0.09 0.45 -0.39 -0.07 0.01 0.01 0.00 -0.02 0.03 0.06 0.03 -0.05 -0.31 -0.15 0.29 -0.08 0.03 0.02 -0.09 -0.01 0.18 0.02 -0.00 -0.01 -0.11 -0.06 0.12 0.01 0.01 -0.01 0.04 -0.04 0.03 -0.03 -0.03 0.04 0.18 -0.36 -0.24 -0.00 0.01 -0.01 -0.07 -0.10 -0.04 -0.06 0.11 -0.06 0.07 -0.09 0.03 0.02 0.14 0.12 0.09 0.07 0.05 0.01 0.14 0.09 -0.06 -0.03 0.06 0.16 -0.13 0.15 0.03 0.33 -0.37 0.05 -0.03 -0.01 -0.08 -0.00 -0.03 -0.01 -0.01 -0.07 -0.28 -0.26 0.43 0.09 -0.07 -0.06 -0.12 -0.12 -0.00 -0.00 -0.00 0.00 0.10 0.01 -0.19 -0.02 -0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.05 0.18 -0.25 -0.10 0.00 0.01 0.00 -0.02 -0.04 -0.01 -0.00 0.04 -0.02 0.03 -0.03 0.00 0.00 0.04 0.02 -0.02 0.07 0.05 -0.02 -0.02 -0.02 0.03 0.10 0.01 -0.48 0.26 -0.45 0.01 -0.03 0.04 -0.03 -0.01 -0.01 0.15 -0.09 0.06 -0.01 -0.01 0.01 0.07 0.03 -0.08 -0.06 0.03 -0.00 -0.00 -0.01 -0.01 0.06 -0.02 0.02 -0.32 -0.16 0.51 -0.01 0.01 -0.01 0.04 -0.08 0.06 0.01 0.01 -0.00 -0.01 0.03 0.01 0.07 -0.02 -0.00 0.06 -0.07 -0.12 -0.22 -0.04 -0.03 0.02 0.09 0.18 0.31 0.03 -0.03 0.33 0.08 0.08 0.38 -0.04 -0.06 0.01 -0.01 -0.05 0.04 -0.11 0.01 -0.12 -0.33 0.17 -0.16 0.04 0.04 -0.16 0.04 0.02 -0.09 -0.03 0.01 -0.13 0.05 -0.15 -0.08 -0.02 0.10 0.07 0.11 -0.09 0.01 -0.01 -0.03 -0.12 -0.18 -0.19 0.02 0.03 -0.01 -0.04 0.08 -0.02 0.02 -0.01 -0.01 -0.13 0.22 0.17 0.05 -0.02 -0.04 0.08 -0.03 0.03 -0.05 -0.05 -0.05 -0.01 0.06 0.05 -0.06 0.03 -0.01 -0.19 0.20 0.07 -0.13 -0.04 0.04 0.01 -0.00 -0.02 0.01 0.02 0.01 0.03 0.17 -0.14 0.03 -0.01 -0.01 0.06 0.07 -0.05 -0.04 0.03 -0.00 0.66 -0.01 0.10 -0.02 0.05 0.04 -0.20 -0.40 -0.24 -0.00 0.00 0.01 -0.06 -0.06 -0.03 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 0.19 -0.16 0.21 0.09 0.16 0.11 -0.13 -0.18 -0.11 -0.13 0.11 0.27 0.28 0.10 -0.08 -0.10 -0.16 -0.16 -0.24 -0.06 -0.28 -0.15 -0.19 -0.11 0.13 0.07 -0.23 0.13 -0.03 0.11 -0.02 -0.02 -0.01 0.02 -0.00 -0.01 0.13 -0.01 0.01 0.00 0.01 0.02 0.35 0.02 0.03 -0.12 0.13 0.01 -0.05 -0.16 -0.13 -0.01 -0.02 0.00 0.22 0.17 -0.01 -0.02 -0.00 0.01 -0.01 0.02 -0.03 0.01 0.02 -0.01 0.05 0.03 0.13 0.10 -0.08 0.07 0.19 -0.08 -0.07 -0.10 0.11 -0.07 -0.05 0.12 -0.09 -0.14 -0.11 0.23 -0.13 -0.22 -0.00 -0.18 -0.10 0.28 0.16 0.12 -0.18 -0.01 -0.04 0.00 -0.07 -0.15 0.08 0.01 -0.01 -0.01 -0.04 0.17 -0.12 0.06 -0.00 0.00 -0.36 -0.00 -0.02 -0.11 0.10 0.01 0.16 0.25 0.13 0.02 0.00 0.01 -0.19 -0.22 -0.11 -0.01 -0.01 0.01 0.04 -0.04 0.01 -0.01 -0.00 -0.01 -0.19 0.14 -0.19 -0.06 -0.05 0.11 -0.02 0.09 -0.10 0.04 0.11 0.03 -0.09 -0.07 -0.08 0.14 -0.14 0.09 0.04 0.04 0.27 0.18 -0.21 -0.02 0.16 0.12 -0.19 0.03 0.00 0.01 0.01 0.16 -0.15 -0.04 0.01 0.01 0.04 0.02 0.01 -0.03 0.03 -0.01 0.55 -0.01 0.09 -0.14 0.12 0.03 -0.12 -0.30 -0.26 -0.00 -0.02 -0.01 0.08 0.06 0.01 0.01 0.00 0.01 0.05 -0.02 0.00 -0.02 -0.00 0.02 0.16 -0.14 0.15 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 0.02 0.02 0.01 -0.00 -0.02 0.00 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.33 -0.17 0.50 -0.00 -0.06 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.03 0.34 -0.20 -0.00 0.00 0.00 0.05 0.01 -0.02 0.06 -0.04 0.32 -0.01 -0.02 -0.01 0.01 0.02 0.00 -0.35 -0.37 -0.23 0.02 0.01 -0.04 -0.05 -0.06 0.10 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.02 0.01 0.04 -0.02 -0.01 -0.02 0.02 -0.00 -0.01 0.02 -0.02 -0.00 -0.02 0.02 -0.02 -0.02 0.02 0.01 0.01 0.01 -0.39 -0.33 0.48 -0.06 0.06 -0.07 -0.01 0.01 -0.02 -0.03 0.04 -0.01 -0.01 -0.25 0.16 -0.01 0.00 0.00 0.07 -0.01 0.03 0.18 -0.17 -0.07 0.00 -0.03 -0.06 -0.00 -0.02 -0.01 0.32 0.36 0.26 0.03 0.00 -0.01 -0.08 0.11 -0.04 0.00 0.00 0.01 -0.03 0.01 -0.08 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.03 -0.06 -0.06 0.02 0.04 0.03 -0.04 -0.05 0.03 -0.02 0.01 -0.02 0.09 0.03 0.12 0.00 0.01 -0.00 -0.08 -0.10 0.06 0.02 0.01 -0.00 -0.19 0.04 -0.07 0.06 -0.06 -0.11 -0.14 0.01 0.28 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.03 -0.01 -0.06 0.37 -0.14 0.79 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.04 -0.08 -0.08 0.03 0.09 0.01 0.02 0.06 0.00 0.01 -0.01 0.04 -0.01 -0.02 -0.01 0.40 0.34 -0.20 0.01 -0.00 -0.00 -0.13 -0.01 -0.00 -0.13 0.14 0.53 -0.02 0.03 0.09 -0.02 -0.03 -0.00 0.34 0.34 0.19 -0.00 -0.00 -0.02 -0.01 -0.11 0.11 -0.00 -0.00 -0.01 0.05 -0.01 0.12 0.01 -0.09 0.09 0.34 -0.17 -0.02 -0.02 0.25 0.28 -0.31 -0.22 -0.02 -0.03 0.25 -0.33 0.02 0.22 -0.28 -0.05 0.31 -0.23 0.09 0.10 -0.07 0.02 -0.02 0.02 -0.03 -0.06 0.04 0.02 -0.01 0.00 0.04 0.03 -0.02 -0.02 -0.01 0.00 -0.03 -0.00 -0.02 0.13 -0.12 0.10 -0.05 -0.03 0.06 0.01 -0.00 0.00 -0.05 -0.07 -0.05 -0.00 -0.00 0.00 0.03 -0.07 0.05 -0.00 -0.00 0.00 -0.06 0.04 -0.06 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.10 0.17 0.04 -0.13 -0.32 -0.27 -0.11 -0.12 0.12 0.10 -0.02 0.10 -0.00 -0.04 0.04 -0.00 -0.01 -0.01 0.45 -0.32 0.23 0.01 -0.00 -0.01 -0.09 -0.02 0.02 -0.35 0.34 -0.12 -0.06 -0.01 0.12 -0.01 0.02 0.00 -0.11 -0.12 -0.16 0.02 -0.00 0.00 -0.01 0.08 -0.07 0.00 0.00 -0.00 -0.03 0.03 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.02 0.10 -0.17 -0.05 0.04 0.10 -0.20 0.08 0.12 -0.08 0.08 -0.02 0.08 0.00 0.09 -0.08 -0.03 0.03 -0.03 0.40 -0.33 0.23 -0.01 -0.00 0.02 0.02 0.02 -0.04 0.32 -0.30 0.30 0.26 0.15 -0.30 -0.01 0.02 0.00 -0.09 -0.11 -0.13 -0.02 0.00 -0.01 0.03 -0.10 0.07 -0.01 -0.01 0.01 0.08 -0.08 0.08 -0.00 -0.02 0.07 -0.01 0.01 -0.00 0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.08 0.08 -0.07 0.03 0.02 -0.06 0.07 0.09 -0.07 0.03 -0.02 0.03 -0.02 -0.15 0.13 -0.01 0.02 -0.01 0.10 -0.12 0.09 0.01 0.02 -0.03 0.07 -0.03 0.06 0.30 -0.27 0.18 -0.49 -0.30 0.51 -0.00 0.00 -0.00 -0.04 -0.04 -0.05 -0.01 0.00 -0.00 0.03 -0.07 0.05 0.03 0.01 -0.01 -0.14 0.13 -0.17 0.01 -0.24 0.60 -0.05 0.05 -0.04 0.00 -0.06 -0.15 0.05 0.07 -0.04 -0.04 0.16 -0.14 -0.07 0.04 -0.23 0.12 0.04 -0.16 -0.09 -0.08 0.10 -0.00 -0.01 -0.01 0.00 0.07 -0.06 0.05 -0.05 0.02 -0.01 0.07 -0.07 -0.02 -0.03 0.02 -0.09 -0.01 -0.04 -0.18 0.20 -0.14 0.27 0.17 -0.30 0.00 -0.01 -0.01 0.00 0.02 0.01 0.02 0.00 0.00 -0.01 0.04 -0.02 -0.02 -0.00 0.00 0.10 -0.07 0.14 -0.02 -0.16 -0.05 -0.02 0.02 0.00 -0.00 0.03 0.04 0.04 0.04 0.00 -0.01 -0.01 -0.05 -0.21 0.43 0.76 -0.07 -0.08 0.07 0.04 0.05 -0.05 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.01 0.01 0.02 -0.02 -0.02 -0.19 -0.05 0.04 0.17 -0.15 0.08 0.10 0.12 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.02 -0.04 0.02 -0.01 -0.00 -0.00 0.02 -0.01 0.03 0.43 0.06 0.02 -0.11 0.06 -0.01 -0.02 -0.01 -0.01 -0.11 -0.08 0.00 0.03 -0.01 -0.00 -0.37 0.43 -0.21 -0.25 -0.37 0.28 0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.03 -0.01 -0.06 -0.03 0.02 0.01 -0.02 0.01 -0.12 -0.02 0.00 0.18 -0.15 0.08 0.14 0.10 -0.11 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 -0.00 -0.00 -0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.11 0.35 0.15 0.08 -0.06 -0.01 0.01 -0.07 -0.07 -0.02 -0.04 -0.01 -0.00 -0.04 -0.02 -0.22 0.40 0.60 -0.08 -0.23 -0.19 0.02 0.01 -0.01 0.02 -0.05 0.02 0.01 0.02 -0.00 0.01 0.02 0.01 -0.13 0.04 -0.02 0.02 -0.01 -0.01 -0.20 -0.03 0.03 0.15 -0.13 0.02 0.12 0.11 -0.02 0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.05 -0.03 0.12 0.07 0.05 0.03 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 -0.01 -0.04 0.21 -0.20 0.46 0.13 0.51 0.46 -0.03 -0.02 0.05 0.04 -0.03 0.04 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.28 -0.13 0.07 -0.00 0.00 -0.01 0.04 -0.02 0.03 -0.21 0.17 0.03 -0.08 -0.03 0.10 -0.00 0.00 -0.00 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.11 0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.05 -0.00 -0.02 -0.20 0.26 -0.35 -0.13 -0.09 0.80 0.00 -0.00 -0.02 0.03 -0.02 0.03 0.02 0.03 -0.01 -0.00 0.01 -0.03 0.14 -0.15 0.08 0.01 -0.00 0.01 -0.07 0.01 -0.03 0.01 -0.00 0.11 0.06 0.01 -0.08 -0.00 0.00 -0.00 -0.03 -0.03 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.02 0.02 0.01 -0.01 0.19 0.61 0.35 0.06 -0.09 0.06 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.06 -0.05 0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.01 0.07 -0.01 -0.04 -0.03 0.00 0.01 -0.01 -0.06 -0.01 0.13 0.01 -0.06 -0.01 -0.45 0.43 -0.15 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.03 -0.03 -0.10 -0.05 0.28 -0.40 0.29 0.14 0.22 -0.04 0.01 0.00 -0.00 -0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.11 -0.03 0.07 -0.02 0.03 0.07 0.03 0.12 0.09 0.00 0.02 -0.06 -0.27 -0.00 0.60 -0.00 0.01 0.00 0.07 -0.07 0.03 0.00 -0.03 -0.00 -0.17 0.22 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.02 0.03 0.09 0.05 -0.14 0.19 -0.14 0.28 0.43 -0.08 -0.00 0.00 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.02 0.22 -0.07 0.14 0.01 -0.02 -0.03 0.07 0.26 0.19 0.00 -0.01 0.03 0.13 0.00 -0.29 0.00 -0.01 -0.00 -0.07 0.06 -0.02 0.00 -0.05 -0.01 -0.33 0.44 0.20 -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 0.01 -0.00 0.02 -0.05 -0.03 -0.07 -0.11 0.05 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.16 -0.26 0.06 0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.04 -0.02 -0.04 0.43 -0.14 0.28 0.01 0.00 0.04 0.15 0.55 0.36 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.00 0.22 -0.27 -0.08 0.00 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 0.08 -0.08 0.05 -0.02 -0.09 -0.03 -0.02 -0.04 -0.02 -0.07 0.06 -0.07 0.01 0.02 -0.00 0.05 0.01 -0.04 -0.56 -0.37 0.17 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.19 0.24 0.60 -0.02 -0.05 -0.02 0.00 -0.00 0.01 0.04 -0.01 -0.09 -0.00 0.01 -0.00 0.03 -0.05 0.03 0.00 -0.00 0.00 -0.02 0.02 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.42 0.42 -0.21 0.44 0.55 -0.21 -0.02 -0.04 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.04 -0.06 0.02 -0.00 -0.01 -0.00 0.01 -0.03 0.04 -0.11 0.11 0.07 0.07 0.11 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.02 -0.03 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.01 0.10 0.03 0.02 0.84 -0.49 0.18 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.05 -0.03 -0.05 0.00 0.00 -0.00 0.01 0.01 0.01 0.07 0.02 -0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.01 0.76 0.61 -0.15 -0.10 0.06 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.02 0.02 0.01 -0.00 0.00 0.00 0.10 -0.04 0.05 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -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 0.01 0.00 -0.00 -0.10 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.03 -0.01 0.09 0.03 0.01 0.01 -0.00 0.74 -0.51 0.39 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.06 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 0.04 -0.01 -0.05 0.04 -0.03 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.04 -0.02 0.03 0.02 -0.31 -0.47 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.56 0.58 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.03 0.03 -0.02 0.00 -0.00 0.00 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.07 0.04 -0.03 -0.02 0.01 0.04 0.00 -0.00 -0.00 -0.02 -0.05 -0.04 -0.06 0.43 0.68 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.40 0.39 -0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.08 -0.10 0.04 0.00 -0.00 0.00 0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.09 0.04 0.11 -0.14 0.08 0.07 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.04 0.03 -0.02 0.03 -0.02 0.38 -0.44 0.15 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.56 0.47 -0.19 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.15 -0.08 0.07 0.12 -0.04 -0.13 -0.12 0.07 0.06 -0.00 -0.01 -0.01 -0.01 0.06 0.10 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.04 0.04 -0.00 0.04 -0.03 0.02 0.02 -0.03 0.02 -0.46 0.54 -0.18 -0.01 0.01 -0.00 -0.02 -0.03 -0.03 -0.02 -0.03 0.01 0.44 0.37 -0.15 -0.00 -0.00 0.00 0.00 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 0.01 -0.01 0.00 0.76 -0.41 0.37 -0.03 0.01 0.03 0.03 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 0.08 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.09 -0.10 0.03 -0.04 0.04 -0.01 -0.14 -0.16 -0.16 0.00 0.01 -0.00 -0.10 -0.08 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.02 -0.03 0.89 0.44 0.00 0.00 -0.00 -0.06 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.04 -0.01 -0.05 0.72 -0.51 -0.39 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.03 0.04 0.04 -0.06 0.02 0.03 0.15 0.16 -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 -0.55 0.17 0.71 0.03 -0.02 -0.02 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 0.04 -0.02 -0.04 -0.12 0.15 -0.08 -0.01 -0.01 -0.01 0.16 0.22 0.20 -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 0.19 -0.13 0.08 0.20 -0.06 -0.26 -0.06 0.04 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.05 -0.06 0.03 -0.04 -0.03 -0.04 0.42 0.59 0.54 0.00 -0.00 -0.00 -0.02 -0.02 0.01 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 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 15.99491 1.00783 176.06790 1562.17211 3244.73755 3729.55741 0.99997 0.00681 -0.00386 -0.00663 0.99894 0.04558 0.00417 -0.04555 0.99895 asymmetric 1 0.05544 0.02669 0.02322 1.15528 0.55621 0.48390 429560.1 14.24 40.48 56.14 63.40 105.78 128.54 154.09 199.47 244.77 271.94 295.06 309.99 311.46 324.40 343.61 350.95 390.48 403.26 458.69 484.82 516.43 525.29 561.92 573.62 690.17 718.65 734.75 743.03 797.38 801.73 858.04 904.78 1065.21 1142.28 1272.74 1315.40 1356.74 1452.60 1526.28 1540.63 1819.26 1946.25 2337.96 2345.11 2348.03 2386.97 2430.29 2543.29 3388.12 4281.58 4926.71 5069.47 5108.23 5307.98 5315.24 5344.63 5573.75 5596.96 5603.75 5605.64 0.163611 0.182244 0.183188 0.115342 -783.386122 -783.367488 -783.366544 -783.434391 114.360 62.617 142.795 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.314 112.583 56.655 70.077 1 0.593 1.987 8.032 2 0.593 1.984 5.957 3 0.594 1.981 5.308 4 0.595 1.980 5.068 5 0.599 1.966 4.057 6 0.602 1.957 3.675 7 0.606 1.944 3.321 8 0.614 1.915 2.823 9 0.625 1.879 2.434 10 0.633 1.855 2.238 11 0.640 1.833 2.087 12 0.645 1.817 1.997 13 0.645 1.816 1.988 14 0.650 1.802 1.915 15 0.657 1.781 1.812 16 0.659 1.773 1.774 17 0.675 1.726 1.587 18 0.680 1.710 1.532 19 0.705 1.638 1.316 20 0.718 1.602 1.226 21 0.734 1.557 1.127 22 0.738 1.544 1.100 23 0.758 1.490 0.998 24 0.765 1.473 0.968 25 0.836 1.295 0.711 26 0.855 1.251 0.659 27 0.866 1.226 0.632 28 0.871 1.214 0.618 29 0.910 1.130 0.536 30 0.913 1.124 0.529 31 0.954 1.040 0.456 0.884084e-53 -53.053507 -122.160214 0.159285e+23 22.202174 51.122394 0.618573e-67 -67.208609 -154.753542 1 0.209383e+02 1.320942 3.041582 2 0.735990e+01 0.866872 1.996047 3 0.530262e+01 0.724490 1.668201 4 0.469414e+01 0.671556 1.546315 5 0.280392e+01 0.447766 1.031018 6 0.230169e+01 0.362047 0.833645 7 0.191359e+01 0.281849 0.648981 8 0.146721e+01 0.166491 0.383359 9 0.118452e+01 0.073543 0.169339 10 0.105927e+01 0.025006 0.057578 11 0.970371e+00 -0.013062 -0.030076 12 0.919809e+00 -0.036302 -0.083590 13 0.915094e+00 -0.038534 -0.088728 14 0.875277e+00 -0.057855 -0.133215 15 0.821479e+00 -0.085404 -0.196649 16 0.802419e+00 -0.095599 -0.220125 17 0.711599e+00 -0.147765 -0.340241 18 0.685868e+00 -0.163759 -0.377070 19 0.590065e+00 -0.229100 -0.527523 20 0.552100e+00 -0.257983 -0.594027 21 0.511015e+00 -0.291567 -0.671357 22 0.500330e+00 -0.300744 -0.692488 23 0.459498e+00 -0.337717 -0.777621 24 0.447493e+00 -0.349214 -0.804094 25 0.348744e+00 -0.457494 -1.053418 26 0.329193e+00 -0.482549 -1.111111 27 0.318770e+00 -0.496522 -1.143285 28 0.313577e+00 -0.503655 -1.159709 29 0.282023e+00 -0.549715 -1.265766 30 0.279672e+00 -0.553351 -1.274138 31 0.251315e+00 -0.599782 -1.381049 0.111448e+09 8.047071 18.529066 1 0.214443e+02 1.331312 3.065460 2 0.787687e+01 0.896354 2.063930 3 0.582614e+01 0.765381 1.762355 4 0.522070e+01 0.717728 1.652631 5 0.334815e+01 0.524805 1.208408 6 0.285537e+01 0.455663 1.049203 7 0.247783e+01 0.394072 0.907385 8 0.205006e+01 0.311767 0.717870 9 0.178573e+01 0.251815 0.579825 10 0.167134e+01 0.223066 0.513628 11 0.159161e+01 0.201838 0.464748 12 0.154692e+01 0.189469 0.436268 13 0.154278e+01 0.188305 0.433588 14 0.150802e+01 0.178408 0.410799 15 0.146168e+01 0.164852 0.379586 16 0.144545e+01 0.160003 0.368421 17 0.136970e+01 0.136625 0.314590 18 0.134877e+01 0.129939 0.299195 19 0.127342e+01 0.104971 0.241705 20 0.124486e+01 0.095120 0.219022 21 0.121494e+01 0.084554 0.194693 22 0.120734e+01 0.081830 0.188419 23 0.117907e+01 0.071540 0.164727 24 0.117101e+01 0.068559 0.157864 25 0.110961e+01 0.045170 0.104007 26 0.109864e+01 0.040855 0.094072 27 0.109297e+01 0.038609 0.088900 28 0.109020e+01 0.037504 0.086357 29 0.107405e+01 0.031026 0.071440 30 0.107290e+01 0.030560 0.070367 31 0.105961e+01 0.025144 0.057897 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.155643e+07 6.192128 14.257903 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1649 -0.4222 0.0186 0.4537 -45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476 9.7299 -2.8416 -6.8883 2.1032 -3.4099 8.1476 -34.8320 0.6728 -23.1859 1.3941 32.7537 17.0290 22.4453 1.5999 -2.5919 19.9798 -1378.0835 -623.1178 -352.1027 -48.3369 -26.1675 62.7737 20.4252 -21.5810 51.2480 -280.6455 -323.7846 -153.9204 86.7598 -4.3397 -18.3017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497326 2.894E-9 2.401E-5 0.1636108 0.1822442 -783.3674883 -783.3665441 -783.4343908 3.0282906,1.6188055,-4.6470961,-4.0013695,-1.7513885,-7.1627547 C01 [X(B1F3H12O6)] -0.0948337 -0.1501106 0.0181236 1.9276471 -0.0938287 0.1030745 0.0111283 1.9485838 -0.0882809 0.0867445 -0.0326059 1.8521388 -0.9260331 0.2353702 -0.3288295 0.1987925 -0.673318 0.1779811 -0.3320161 0.1991478 -0.6690909 -1.0084138 0.0424597 0.2208986 0.0017752 -0.4829497 -0.0006523 0.2349857 -0.0229308 -0.7006657 -0.4943839 -0.0227405 -0.0389079 -0.0333834 -1.0836303 0.32499 -0.0470228 0.2930621 -0.6494583 -0.8723598 0.1666835 -0.3493259 0.1523335 -1.2365444 0.0665476 -0.3740146 0.0682552 -1.0256355 0.2593488 -0.019955 -0.0248618 -0.1026238 1.2289395 -0.3043332 0.0045687 -0.3192675 0.3576881 0.9968328 -0.3762625 0.5662784 -0.3206637 0.3868653 -0.2574805 0.5213825 -0.2721469 0.7091515 0.2736004 -0.106315 0.0859478 -0.0746865 0.4270709 -0.1215892 0.0886791 -0.1374664 0.4858279 0.3177306 0.0294164 -0.0046256 0.0600494 0.2729254 -0.0612968 0.0358644 -0.067156 0.2562586 0.2017157 -0.0021459 -0.008431 -0.0538902 0.3112804 -0.0231462 0.003481 -0.0122891 0.3470263 -0.981725 0.0499577 -0.160064 0.0087396 -0.7480213 0.1815549 -0.1284098 0.198096 -0.8966381 0.4818044 0.0153178 -0.1867895 0.0404066 0.2355702 -0.0087314 -0.2158972 0.0010499 0.600163 -0.643957 0.0141641 -0.2103898 0.0706832 -1.0143856 0.062405 -0.2547129 0.0444703 -0.6653653 0.2583414 -0.0091554 0.016349 -0.0137098 0.3414475 0.0319358 0.0545287 0.0584573 0.2522847 0.332288 0.2082499 -0.0140769 0.1755637 0.6879874 -0.1178297 0.0020175 -0.1097168 0.3400186 0.5854163 0.0122258 0.3405058 0.0363789 0.3218482 0.0814679 0.3295838 0.0670236 0.5529028 -0.8035278 -0.0265485 0.067834 -0.0624291 -0.5178441 0.1214473 0.0647178 0.1207488 -0.6708548 0.6292931 -0.0160094 0.0485595 -0.0025607 0.2717838 -0.0608033 0.0744551 -0.0482192 0.2803419 -0.4868908 0.0481387 -0.0627256 0.0218074 -0.8609167 0.0735789 -0.049033 0.0545359 -0.6504821 0.2304609 -0.0845569 0.0515983 -0.0531793 0.3153879 0.0249403 0.0090776 0.0035735 0.3035015 -0.5510776 0.0456545 -0.1556241 0.0763531 -0.6877052 0.0333595 -0.1856378 0.0383015 -0.8096566 0.2738891 -0.1101204 0.043606 -0.1368848 0.5556247 -0.1360647 0.0766578 -0.1249233 0.4005436 66.8064565|-2.2837692|68.0721196|4.6393114|-6.5361715|63.8627657 -0.000015675 -0.000095836 0.000071920 -0.000015889 -0.000002675 -0.000002196 0.000012216 0.000007679 -0.000023973 0.000004069 0.000072291 -0.000042672 0.000028029 0.000035619 0.000017181 -0.000024813 0.000018676 -0.000005536 -0.000014114 -0.000019705 -0.000027849 0.000011568 -0.000016005 0.000017848 -0.000002515 0.000007791 -0.000009038 0.000006375 -0.000001734 0.000003597 0.000001195 -0.000034110 -0.000014628 0.000000074 0.000028368 -0.000005668 0.000027279 -0.000023016 0.000018251 -0.000008198 0.000010241 -0.000006244 0.000003998 0.000010977 0.000017842 -0.000022481 -0.000023607 -0.000009953 0.000018522 -0.000019244 0.000031325 -0.000002124 0.000001944 -0.000003611 -0.000018690 0.000016876 -0.000017232 0.000007456 0.000002569 -0.000002936 -0.000001462 0.000025357 -0.000021142 0.000005177 -0.000002457 0.000014714 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.8855286582 22 22 22 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) -0.0211417670 0.000000 1.396740 0.000000 1.410142 2.299942 0.000000 1.395898 2.314522 2.305362 0.000000 1.511002 2.351387 2.380143 2.342164 0.000000 2.131952 2.596324 2.691600 3.246677 1.009705 0.000000 2.160093 3.288520 2.708285 2.602804 1.047009 1.693741 0.000000 3.014263 4.127888 3.625837 1.869119 3.282222 4.277876 2.922000 0.000000 4.372647 5.589304 3.353025 4.631707 4.522274 4.790271 3.968256 4.592063 0.000000 4.390977 3.281884 4.800567 5.554789 4.527939 3.960483 5.524862 7.269312 7.794656 0.000000 3.356297 4.635802 3.563886 3.424615 2.505604 3.036764 1.461285 2.935599 3.471376 6.942741 0.000000 3.474335 4.808629 3.280818 3.648021 2.893815 3.315567 1.958526 3.278785 2.517518 7.099774 0.979782 0.000000 3.441009 3.475775 3.666383 4.715865 2.594166 1.586976 3.163945 5.854063 5.587836 3.363606 4.304393 4.443412 0.000000 3.927297 4.108614 3.818270 5.224791 3.160644 2.199866 3.532827 6.283583 5.262421 3.923043 4.454142 4.411865 0.962354 0.000000 3.506223 4.816611 3.836509 3.170295 2.920161 3.664553 1.972133 2.190478 3.757316 7.437848 0.980153 1.566290 5.077372 5.313431 0.000000 3.479860 3.140911 3.711206 4.818373 2.999229 2.094312 3.772429 6.201267 6.061430 2.410293 5.037705 5.147471 0.985559 1.563650 5.731103 0.000000 3.675631 4.900641 2.772395 4.095563 3.644097 3.859986 3.095430 4.204079 0.961335 7.023191 2.740154 1.816003 4.670343 4.386358 3.193873 5.191642 0.000000 2.913110 4.067275 1.846541 3.437244 3.189368 3.436936 2.891589 3.918174 1.550504 6.285332 2.973711 2.233800 4.300760 4.117787 3.362260 4.669603 0.971899 0.000000 3.783830 4.978207 4.281737 2.786380 3.775082 4.729816 3.170719 0.970837 4.596050 8.024672 2.733332 3.113114 6.287263 6.654667 1.802025 6.754098 4.265812 4.199613 0.000000 4.453912 5.520787 5.114681 3.345679 4.398607 5.367802 3.856062 1.549699 5.542214 8.553122 3.460230 3.967184 6.937841 7.380499 2.512883 7.393518 5.217084 5.152182 0.961370 0.000000 3.702733 2.764971 3.951284 4.968068 3.863577 3.263481 4.819705 6.663666 6.859665 0.961690 6.196887 6.273247 2.695033 3.174221 6.728249 1.737678 6.097630 5.364360 7.393509 7.995233 0.000000 2.929103 1.846024 3.306320 4.113641 3.361304 2.995125 4.357894 5.875871 6.449555 1.549077 5.759322 5.854431 2.933936 3.501466 6.178210 2.140967 5.716576 4.912097 6.661065 7.243553 0.972226 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,.8431,-.3281;-1.4477,1.5245,-.3229;-.1558,-.0091,-1.4492;.8586,1.7185,-.3086;-.1574,.0105,.9309;-.9385,-.6175,1.0532;.7508,-.4952,1.0561;2.6429,1.5719,.2284;2.1699,-2.3135,-2.173;-4.5777,.7325,.2661;2.0477,-1.1669,1.1013;2.106,-1.6624,.2581;-2.242,-1.516,1.1622;-2.2235,-2.3723,.7232;2.7226,-.4582,1.0472;-2.975,-1.0013,.7509;1.6001,-2.1544,-1.4152;.996,-1.4359,-1.6672;3.4303,1.1352,.5914;3.8642,1.7776,1.1599;-3.8703,.2073,-.1193;-3.1575,.8288,-.345; 1.1552768 0.5562056 0.4839022 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= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732572249 -783.549732572 1 7.811833972015e+02 -3.209234279137e+03 9.696367624717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT47.400S Fri Sep 30 02:12:45 2022 -24.65679 -24.65618 -24.65442 -19.17314 -19.15157 -19.15041 -19.14565 -19.14553 -19.13762 -6.87765 -1.21430 -1.17271 -1.16875 -1.07452 -1.04675 -1.04011 -1.03482 -1.03217 -1.02033 -0.60333 -0.59808 -0.57245 -0.56757 -0.56470 -0.55783 -0.54828 -0.53340 -0.51420 -0.50873 -0.45209 -0.44095 -0.43405 -0.42500 -0.42036 -0.41675 -0.41178 -0.40230 -0.39689 -0.38750 -0.38129 -0.37416 -0.34841 -0.34542 -0.34401 -0.33982 -0.33212 -0.01375 0.00179 0.01686 0.03102 0.05254 0.05910 0.08213 0.09138 0.10087 0.10864 0.12168 0.12534 0.13482 0.13759 0.14707 0.15161 0.15639 0.15901 0.16948 0.17763 0.17992 0.18453 0.19300 0.20102 0.20974 0.21596 0.22794 0.23434 0.24074 0.24690 0.25017 0.25335 0.26906 0.27232 0.27470 0.28331 0.28929 0.29628 0.29959 0.30635 0.31107 0.32119 0.32742 0.34010 0.34868 0.36586 0.36983 0.37711 0.40415 0.40739 0.42158 0.42848 0.46406 0.47588 0.48702 0.49183 0.49634 0.50054 0.50997 0.52699 0.52975 0.55176 0.55401 0.56393 0.58224 0.59967 0.63297 0.63945 0.64369 0.66234 0.68020 0.76443 0.90949 0.92630 0.93358 0.95139 0.96398 0.97349 0.99042 0.99467 0.99534 1.00903 1.01694 1.02116 1.03103 1.05132 1.06546 1.06879 1.08182 1.08775 1.12184 1.16093 1.22066 1.23090 1.23907 1.24612 1.25496 1.28144 1.29260 1.31650 1.31870 1.33086 1.33931 1.34787 1.35533 1.36847 1.37512 1.39130 1.39489 1.40252 1.42151 1.42735 1.44129 1.44919 1.46935 1.47354 1.50339 1.51633 1.53466 1.54689 1.56799 1.59084 1.59431 1.60931 1.61662 1.66632 1.70068 1.72081 1.73377 1.74591 1.76060 1.80457 1.87384 1.95119 1.97254 1.98880 2.00191 2.01253 2.03162 2.06757 2.06973 2.19939 2.21171 2.22992 2.26261 2.26876 2.27025 2.28579 2.31316 2.37419 2.39840 2.41983 2.44984 2.47086 2.48217 2.54320 2.64651 2.65484 2.66566 2.67829 2.72335 2.75401 2.83797 2.86508 3.07397 3.07457 3.09670 3.10466 3.10938 3.13664 3.16467 3.17577 3.19702 3.20366 3.22281 3.26467 3.28533 3.29319 3.29847 3.30128 3.32788 3.43613 3.60757 3.66335 3.69128 3.69809 3.70697 3.77059 3.78216 3.79587 3.79852 3.81270 3.83310 3.84099 3.86373 3.87148 3.88257 3.88685 3.90144 3.90690 3.91015 3.95633 3.96797 4.07697 4.23787 4.25260 4.38581 4.64862 4.66803 4.94530 4.95942 4.96382 4.97759 5.00422 5.07143 5.32370 5.35008 5.36019 5.36911 5.37445 5.51957 5.61063 5.61974 5.63699 5.64232 5.65105 5.78084 6.29875 6.32008 6.37550 6.40037 6.43377 6.45207 6.48430 6.64026 6.70904 14.54117 49.84746 49.85644 49.86752 49.88011 49.91776 49.95145 66.82083 66.83711 66.83926 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 B F F F O H H H H H O H O H H H O H O H O H 0.951383 -0.380324 -0.379936 -0.395235 -0.916483 0.553377 0.562168 0.299428 0.281725 0.280379 -0.714467 0.381764 -0.654771 0.269585 0.383308 0.396214 -0.586838 0.280028 -0.599267 0.283068 -0.604760 0.309655 0.00000 -0.1649 -0.4222 0.0186 0.4536 -45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476 9.7299 -2.8416 -6.8883 2.1032 -3.4099 8.1476 -34.8320 0.6728 -23.1859 1.3941 32.7537 17.0290 22.4453 1.5999 -2.5919 19.9798 -1378.0836 -623.1179 -352.1027 -48.3369 -26.1676 62.7737 20.4252 -21.5810 51.2480 -280.6455 -323.7846 -153.9205 86.7598 -4.3397 -18.3017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497326 RMSD=3.947e-09 Dipole=-0.0948328,-0.1501099,0.0181235 Quadrupole=3.0282925,1.6188039,-4.6470964,-4.0013709,-1.7513915,-7.1627538 PG=C01 [X(B1F3H12O6)] 0 0.7317366489 0.5238281163 0.3682379375 0 1.8788316186 0.1081316252 1.0481298733 0 -0.384332981 0.4757934866 1.2288082593 0 0.8790004019 1.8034263806 -0.1697884624 0 0.5071411039 -0.425515357 -0.7856383373 0 0.4522847104 -1.3965772132 -0.5144676301 0 -0.2983626611 -0.1642194866 -1.4013625155 0 0.066582195 2.7296745506 -1.5753654727 0 -3.6215432599 0.9203480321 0.476732602 0 3.0454711261 -2.7531316232 2.1539723532 0 -1.4583621557 0.2913657322 -2.164380615 0 -2.185652473 0.3477359655 -1.5102821934 0 0.4427195781 -2.8880624621 0.0276325754 0 -0.3984147147 -3.2372273555 0.338602615 0 -1.2618233286 1.2134399975 -2.4324328944 0 1.0622212729 -2.914076053 0.7937051052 0 -2.9323990073 0.3379086178 0.1450550554 0 -2.1594351473 0.4653814435 0.7202638212 0 -0.5369184231 2.8597047916 -2.3246346489 0 -0.0424600537 3.3368879245 -2.9969727556 0 2.1376062536 -2.4456991502 2.0757721893 0 2.1837109793 -1.485897375 1.9278590494 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.8855286582 22 22 22 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) -0.0211417670 0.000000 1.396740 0.000000 1.410142 2.299942 0.000000 1.395898 2.314522 2.305362 0.000000 1.511002 2.351387 2.380143 2.342164 0.000000 2.131952 2.596324 2.691600 3.246677 1.009705 0.000000 2.160093 3.288520 2.708285 2.602804 1.047009 1.693741 0.000000 3.014263 4.127888 3.625837 1.869119 3.282222 4.277876 2.922000 0.000000 4.372647 5.589304 3.353025 4.631707 4.522274 4.790271 3.968256 4.592063 0.000000 4.390977 3.281884 4.800567 5.554789 4.527939 3.960483 5.524862 7.269312 7.794656 0.000000 3.356297 4.635802 3.563886 3.424615 2.505604 3.036764 1.461285 2.935599 3.471376 6.942741 0.000000 3.474335 4.808629 3.280818 3.648021 2.893815 3.315567 1.958526 3.278785 2.517518 7.099774 0.979782 0.000000 3.441009 3.475775 3.666383 4.715865 2.594166 1.586976 3.163945 5.854063 5.587836 3.363606 4.304393 4.443412 0.000000 3.927297 4.108614 3.818270 5.224791 3.160644 2.199866 3.532827 6.283583 5.262421 3.923043 4.454142 4.411865 0.962354 0.000000 3.506223 4.816611 3.836509 3.170295 2.920161 3.664553 1.972133 2.190478 3.757316 7.437848 0.980153 1.566290 5.077372 5.313431 0.000000 3.479860 3.140911 3.711206 4.818373 2.999229 2.094312 3.772429 6.201267 6.061430 2.410293 5.037705 5.147471 0.985559 1.563650 5.731103 0.000000 3.675631 4.900641 2.772395 4.095563 3.644097 3.859986 3.095430 4.204079 0.961335 7.023191 2.740154 1.816003 4.670343 4.386358 3.193873 5.191642 0.000000 2.913110 4.067275 1.846541 3.437244 3.189368 3.436936 2.891589 3.918174 1.550504 6.285332 2.973711 2.233800 4.300760 4.117787 3.362260 4.669603 0.971899 0.000000 3.783830 4.978207 4.281737 2.786380 3.775082 4.729816 3.170719 0.970837 4.596050 8.024672 2.733332 3.113114 6.287263 6.654667 1.802025 6.754098 4.265812 4.199613 0.000000 4.453912 5.520787 5.114681 3.345679 4.398607 5.367802 3.856062 1.549699 5.542214 8.553122 3.460230 3.967184 6.937841 7.380499 2.512883 7.393518 5.217084 5.152182 0.961370 0.000000 3.702733 2.764971 3.951284 4.968068 3.863577 3.263481 4.819705 6.663666 6.859665 0.961690 6.196887 6.273247 2.695033 3.174221 6.728249 1.737678 6.097630 5.364360 7.393509 7.995233 0.000000 2.929103 1.846024 3.306320 4.113641 3.361304 2.995125 4.357894 5.875871 6.449555 1.549077 5.759322 5.854431 2.933936 3.501466 6.178210 2.140967 5.716576 4.912097 6.661065 7.243553 0.972226 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,.8431,-.3281;-1.4477,1.5245,-.3229;-.1558,-.0091,-1.4492;.8586,1.7185,-.3086;-.1574,.0105,.9309;-.9385,-.6175,1.0532;.7508,-.4952,1.0561;2.6429,1.5719,.2284;2.1699,-2.3135,-2.173;-4.5777,.7325,.2661;2.0477,-1.1669,1.1013;2.106,-1.6624,.2581;-2.242,-1.516,1.1622;-2.2235,-2.3723,.7232;2.7226,-.4582,1.0472;-2.975,-1.0013,.7509;1.6001,-2.1544,-1.4152;.996,-1.4359,-1.6672;3.4303,1.1352,.5914;3.8642,1.7776,1.1599;-3.8703,.2073,-.1193;-3.1575,.8288,-.345; 1.1552768 0.5562056 0.4839022 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= 292 RedAO= T EigKep= 2.12D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732572250 -783.549732572 1 7.811833972015e+02 -3.209234279137e+03 9.696367624717e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8016 158.92 0.0359 0.000 45 47 -0.16337 45 49 0.13975 46 47 0.60670 46 48 0.21665 -783.263028373 2 Singlet-A 7.9533 155.89 0.0544 0.000 43 49 -0.11959 45 47 0.52889 45 48 0.33390 46 47 0.12644 46 48 0.13962 46 49 0.17183 3 Singlet-A 8.0171 154.65 0.0694 0.000 43 47 0.18729 43 48 -0.15936 44 47 0.56272 44 48 -0.29867 4 Singlet-A 8.0825 153.40 0.0616 0.000 42 47 0.46411 42 48 -0.20861 43 47 -0.36372 44 47 0.18531 46 47 -0.11453 5 Singlet-A 8.1586 151.97 0.0212 0.000 42 47 0.43101 43 47 0.41028 43 48 0.19580 45 49 -0.15202 46 47 0.19073 6 Singlet-A 8.4381 146.93 0.0046 0.000 43 47 0.17129 44 47 -0.10484 45 47 -0.11991 46 47 -0.22741 46 48 0.60542 7 Singlet-A 8.5641 144.77 0.0030 0.000 43 47 0.10570 43 49 -0.10224 45 47 -0.40906 45 48 0.42048 45 49 0.12453 46 48 -0.12510 46 49 0.25392 46 50 0.10050 8 Singlet-A 8.6941 142.61 0.0052 0.000 41 47 0.13334 42 47 -0.11115 43 47 -0.26716 43 48 0.39135 44 48 -0.22747 45 49 -0.25804 45 50 -0.10566 46 49 0.26013 9 Singlet-A 8.7162 142.25 0.0031 0.000 42 47 -0.14540 43 47 0.16613 43 48 0.22843 44 47 0.32350 44 48 0.45273 44 49 -0.16767 44 50 0.13242 10 Singlet-A 8.8084 140.76 0.0007 0.000 41 47 -0.12986 42 48 0.15664 43 48 -0.20579 44 48 0.12043 45 48 -0.35072 46 49 0.50347 11 Singlet-A 8.8552 140.01 0.0063 0.000 41 47 -0.22666 42 47 0.17751 42 48 0.55366 43 48 0.13233 44 48 0.12624 45 48 0.12336 46 49 -0.16220 12 Singlet-A 8.9672 138.26 0.0005 0.000 43 48 0.33050 43 49 0.11538 44 48 -0.15445 45 49 0.52218 45 50 0.12194 46 48 -0.14655 13 Singlet-A 9.0001 137.76 0.0271 0.000 41 47 0.60718 42 48 0.26522 42 49 -0.12057 14 Singlet-A 9.0963 136.30 0.0022 0.000 43 48 -0.10483 43 49 0.50175 43 50 0.11060 44 49 -0.34503 45 48 0.19791 45 49 -0.10062 46 50 -0.11386 15 Singlet-A 9.1618 135.33 0.0007 0.000 41 47 0.12585 42 48 -0.11744 42 49 0.16512 43 49 0.30101 44 48 0.19429 44 49 0.38114 44 50 -0.32040 44 51 0.11015 16 Singlet-A 9.1898 134.91 0.0049 0.000 40 47 0.67820 17 Singlet-A 9.2321 134.30 0.0040 0.000 40 47 -0.11610 42 49 0.43800 42 50 -0.27493 42 51 0.10160 43 50 0.15242 44 48 -0.13129 44 49 -0.14953 46 50 0.29340 18 Singlet-A 9.2642 133.83 0.0001 0.000 42 49 -0.24842 42 50 0.15246 43 49 0.13495 46 49 -0.12231 46 50 0.57589 19 Singlet-A 9.3516 132.58 0.0050 0.000 39 47 0.62702 41 48 -0.15519 44 49 0.12252 20 Singlet-A 9.4568 131.11 0.0049 0.000 39 47 -0.10666 42 49 0.28477 42 50 0.28446 43 49 0.12676 44 49 0.26392 44 50 0.41687 45 50 -0.16108 PT2877.400S Fri Sep 30 02:19:14 2022 -24.65679 -24.65618 -24.65442 -19.17314 -19.15157 -19.15041 -19.14565 -19.14553 -19.13762 -6.87765 -1.21430 -1.17271 -1.16875 -1.07452 -1.04675 -1.04011 -1.03482 -1.03217 -1.02033 -0.60333 -0.59808 -0.57245 -0.56757 -0.56470 -0.55783 -0.54828 -0.53340 -0.51420 -0.50873 -0.45209 -0.44095 -0.43405 -0.42500 -0.42036 -0.41675 -0.41178 -0.40230 -0.39689 -0.38750 -0.38129 -0.37416 -0.34841 -0.34542 -0.34401 -0.33982 -0.33212 -0.01375 0.00179 0.01686 0.03102 0.05254 0.05910 0.08213 0.09138 0.10087 0.10864 0.12168 0.12534 0.13482 0.13759 0.14707 0.15161 0.15639 0.15901 0.16948 0.17763 0.17992 0.18453 0.19300 0.20102 0.20974 0.21596 0.22794 0.23434 0.24074 0.24690 0.25017 0.25335 0.26906 0.27232 0.27470 0.28331 0.28929 0.29628 0.29959 0.30635 0.31107 0.32119 0.32742 0.34010 0.34868 0.36586 0.36983 0.37711 0.40415 0.40739 0.42158 0.42848 0.46406 0.47588 0.48702 0.49183 0.49634 0.50054 0.50997 0.52699 0.52975 0.55176 0.55401 0.56393 0.58224 0.59967 0.63297 0.63945 0.64369 0.66234 0.68020 0.76443 0.90949 0.92630 0.93358 0.95139 0.96398 0.97349 0.99042 0.99467 0.99534 1.00903 1.01694 1.02116 1.03103 1.05132 1.06546 1.06879 1.08182 1.08775 1.12184 1.16093 1.22066 1.23090 1.23907 1.24612 1.25496 1.28144 1.29260 1.31650 1.31870 1.33086 1.33931 1.34787 1.35533 1.36847 1.37512 1.39130 1.39489 1.40252 1.42151 1.42735 1.44129 1.44919 1.46935 1.47354 1.50339 1.51633 1.53466 1.54689 1.56799 1.59084 1.59431 1.60931 1.61662 1.66632 1.70068 1.72081 1.73377 1.74591 1.76060 1.80457 1.87384 1.95119 1.97254 1.98880 2.00191 2.01253 2.03162 2.06757 2.06973 2.19939 2.21171 2.22992 2.26261 2.26876 2.27025 2.28579 2.31316 2.37419 2.39840 2.41983 2.44984 2.47086 2.48217 2.54320 2.64651 2.65484 2.66566 2.67829 2.72335 2.75401 2.83797 2.86508 3.07397 3.07457 3.09670 3.10466 3.10938 3.13664 3.16467 3.17577 3.19702 3.20366 3.22281 3.26467 3.28533 3.29319 3.29847 3.30128 3.32788 3.43613 3.60757 3.66335 3.69128 3.69809 3.70697 3.77059 3.78216 3.79587 3.79852 3.81270 3.83310 3.84099 3.86373 3.87148 3.88257 3.88685 3.90144 3.90690 3.91015 3.95633 3.96797 4.07697 4.23787 4.25260 4.38581 4.64862 4.66803 4.94530 4.95942 4.96382 4.97759 5.00422 5.07143 5.32370 5.35008 5.36019 5.36911 5.37445 5.51957 5.61063 5.61974 5.63699 5.64232 5.65105 5.78084 6.29875 6.32008 6.37550 6.40037 6.43377 6.45207 6.48430 6.64026 6.70904 14.54117 49.84746 49.85644 49.86752 49.88011 49.91776 49.95145 66.82083 66.83711 66.83926 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 B F F F O H H H H H O H O H H H O H O H O H 0.951383 -0.380324 -0.379936 -0.395235 -0.916483 0.553377 0.562168 0.299428 0.281725 0.280379 -0.714467 0.381764 -0.654771 0.269585 0.383308 0.396214 -0.586838 0.280028 -0.599267 0.283068 -0.604760 0.309655 0.00000 -0.1649 -0.4222 0.0186 0.4536 -45.2052 -57.7767 -61.8234 2.1032 -3.4099 8.1476 9.7299 -2.8416 -6.8883 2.1032 -3.4099 8.1476 -34.8320 0.6728 -23.1859 1.3941 32.7537 17.0290 22.4453 1.5999 -2.5919 19.9798 -1378.0836 -623.1179 -352.1027 -48.3369 -26.1676 62.7737 20.4252 -21.5810 51.2480 -280.6455 -323.7846 -153.9205 86.7598 -4.3397 -18.3017 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497326 RMSD=3.946e-09 PG=C01 [X(B1F3H12O6)] 0 0.7317366489 0.5238281163 0.3682379375 0 1.8788316186 0.1081316252 1.0481298733 0 -0.384332981 0.4757934866 1.2288082593 0 0.8790004019 1.8034263806 -0.1697884624 0 0.5071411039 -0.425515357 -0.7856383373 0 0.4522847104 -1.3965772132 -0.5144676301 0 -0.2983626611 -0.1642194866 -1.4013625155 0 0.066582195 2.7296745506 -1.5753654727 0 -3.6215432599 0.9203480321 0.476732602 0 3.0454711261 -2.7531316232 2.1539723532 0 -1.4583621557 0.2913657322 -2.164380615 0 -2.185652473 0.3477359655 -1.5102821934 0 0.4427195781 -2.8880624621 0.0276325754 0 -0.3984147147 -3.2372273555 0.338602615 0 -1.2618233286 1.2134399975 -2.4324328944 0 1.0622212729 -2.914076053 0.7937051052 0 -2.9323990073 0.3379086178 0.1450550554 0 -2.1594351473 0.4653814435 0.7202638212 0 -0.5369184231 2.8597047916 -2.3246346489 0 -0.0424600537 3.3368879245 -2.9969727556 0 2.1376062536 -2.4456991502 2.0757721893 0 2.1837109793 -1.485897375 1.9278590494 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7317,.5238,.3682;1.8788,.1081,1.0481;-.3843,.4758,1.2288;.879,1.8034,-.1698;.5071,-.4255,-.7856;.4523,-1.3966,-.5145;-.2984,-.1642,-1.4014;.0666,2.7297,-1.5754;-3.6215,.9203,.4767;3.0455,-2.7531,2.154;-1.4584,.2914,-2.1644;-2.1857,.3477,-1.5103;.4427,-2.8881,.0276;-.3984,-3.2372,.3386;-1.2618,1.2134,-2.4324;1.0622,-2.9141,.7937;-2.9324,.3379,.1451;-2.1594,.4654,.7203;-.5369,2.8597,-2.3246;-.0425,3.3369,-2.997;2.1376,-2.4457,2.0758;2.1837,-1.4859,1.9279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 674.8855286582 22 22 22 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) -0.0211417670 0.000000 1.396740 0.000000 1.410142 2.299942 0.000000 1.395898 2.314522 2.305362 0.000000 1.511002 2.351387 2.380143 2.342164 0.000000 2.131952 2.596324 2.691600 3.246677 1.009705 0.000000 2.160093 3.288520 2.708285 2.602804 1.047009 1.693741 0.000000 3.014263 4.127888 3.625837 1.869119 3.282222 4.277876 2.922000 0.000000 4.372647 5.589304 3.353025 4.631707 4.522274 4.790271 3.968256 4.592063 0.000000 4.390977 3.281884 4.800567 5.554789 4.527939 3.960483 5.524862 7.269312 7.794656 0.000000 3.356297 4.635802 3.563886 3.424615 2.505604 3.036764 1.461285 2.935599 3.471376 6.942741 0.000000 3.474335 4.808629 3.280818 3.648021 2.893815 3.315567 1.958526 3.278785 2.517518 7.099774 0.979782 0.000000 3.441009 3.475775 3.666383 4.715865 2.594166 1.586976 3.163945 5.854063 5.587836 3.363606 4.304393 4.443412 0.000000 3.927297 4.108614 3.818270 5.224791 3.160644 2.199866 3.532827 6.283583 5.262421 3.923043 4.454142 4.411865 0.962354 0.000000 3.506223 4.816611 3.836509 3.170295 2.920161 3.664553 1.972133 2.190478 3.757316 7.437848 0.980153 1.566290 5.077372 5.313431 0.000000 3.479860 3.140911 3.711206 4.818373 2.999229 2.094312 3.772429 6.201267 6.061430 2.410293 5.037705 5.147471 0.985559 1.563650 5.731103 0.000000 3.675631 4.900641 2.772395 4.095563 3.644097 3.859986 3.095430 4.204079 0.961335 7.023191 2.740154 1.816003 4.670343 4.386358 3.193873 5.191642 0.000000 2.913110 4.067275 1.846541 3.437244 3.189368 3.436936 2.891589 3.918174 1.550504 6.285332 2.973711 2.233800 4.300760 4.117787 3.362260 4.669603 0.971899 0.000000 3.783830 4.978207 4.281737 2.786380 3.775082 4.729816 3.170719 0.970837 4.596050 8.024672 2.733332 3.113114 6.287263 6.654667 1.802025 6.754098 4.265812 4.199613 0.000000 4.453912 5.520787 5.114681 3.345679 4.398607 5.367802 3.856062 1.549699 5.542214 8.553122 3.460230 3.967184 6.937841 7.380499 2.512883 7.393518 5.217084 5.152182 0.961370 0.000000 3.702733 2.764971 3.951284 4.968068 3.863577 3.263481 4.819705 6.663666 6.859665 0.961690 6.196887 6.273247 2.695033 3.174221 6.728249 1.737678 6.097630 5.364360 7.393509 7.995233 0.000000 2.929103 1.846024 3.306320 4.113641 3.361304 2.995125 4.357894 5.875871 6.449555 1.549077 5.759322 5.854431 2.933936 3.501466 6.178210 2.140967 5.716576 4.912097 6.661065 7.243553 0.972226 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2285,.8431,-.3281;-1.4477,1.5245,-.3229;-.1558,-.0091,-1.4492;.8586,1.7185,-.3086;-.1574,.0105,.9309;-.9385,-.6175,1.0532;.7508,-.4952,1.0561;2.6429,1.5719,.2284;2.1699,-2.3135,-2.173;-4.5777,.7325,.2661;2.0477,-1.1669,1.1013;2.106,-1.6624,.2581;-2.242,-1.516,1.1622;-2.2235,-2.3723,.7232;2.7226,-.4582,1.0472;-2.975,-1.0013,.7509;1.6001,-2.1544,-1.4152;.996,-1.4359,-1.6672;3.4303,1.1352,.5914;3.8642,1.7776,1.1599;-3.8703,.2073,-.1193;-3.1575,.8288,-.345; 1.1552768 0.5562056 0.4839022 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= 498 RedAO= T EigKep= 4.21D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554569495849 -783.592270417761 -0.037700921912 -783.592470400182 -0.000199982420 -783.592733128495 -0.000262728313 -783.592750862068 -0.000017733573 -783.592752054370 -0.000001192302 -783.592752133166 -0.000000078797 -783.592752145508 -0.000000012342 -783.592752145591 -0.000000000083 -783.592752145711 -0.000000000120 -783.592752146 10 7.810566232317e+02 -3.209420509567e+03 9.699067472984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1349S Fri Sep 30 02:22:11 2022 -24.65426 -24.65328 -24.65121 -19.16962 -19.15072 -19.14922 -19.14408 -19.14397 -19.13679 -6.86595 -1.20940 -1.16854 -1.16443 -1.07077 -1.04436 -1.03730 -1.03184 -1.02972 -1.01778 -0.59877 -0.59416 -0.56978 -0.56466 -0.56119 -0.55532 -0.54575 -0.52943 -0.51018 -0.50496 -0.45088 -0.43978 -0.43197 -0.42299 -0.41871 -0.41566 -0.41055 -0.40107 -0.39576 -0.38656 -0.37967 -0.37284 -0.34785 -0.34460 -0.34351 -0.33891 -0.33169 -0.01365 0.00215 0.01658 0.02980 0.05179 0.05825 0.08070 0.09032 0.09863 0.10742 0.11927 0.12384 0.13383 0.13667 0.14538 0.15020 0.15459 0.15634 0.16860 0.17497 0.17730 0.18163 0.18837 0.19796 0.20597 0.20755 0.22175 0.22887 0.23397 0.24067 0.24608 0.24891 0.25958 0.26193 0.27149 0.27286 0.27743 0.28651 0.28879 0.29152 0.30089 0.31266 0.31563 0.32326 0.34151 0.35626 0.36144 0.37435 0.38431 0.39794 0.39987 0.41430 0.41872 0.43200 0.44151 0.44927 0.46333 0.47392 0.47765 0.48265 0.49216 0.51060 0.52305 0.52802 0.53309 0.53448 0.54891 0.56639 0.57423 0.60268 0.61197 0.62408 0.63129 0.63793 0.64237 0.66370 0.67025 0.69244 0.70264 0.71109 0.71907 0.72647 0.74491 0.76284 0.76895 0.78401 0.79197 0.80624 0.80806 0.81828 0.82149 0.82999 0.84344 0.86180 0.86335 0.87816 0.89233 0.89609 0.91028 0.92794 0.93337 0.94055 0.95179 0.96097 0.97531 0.97715 1.00176 1.01098 1.02346 1.02420 1.03579 1.04390 1.05663 1.06591 1.07101 1.08992 1.09895 1.10876 1.11648 1.12664 1.13530 1.14903 1.15028 1.15729 1.16126 1.17049 1.17917 1.19000 1.19971 1.21569 1.21764 1.24099 1.24546 1.25579 1.26341 1.27886 1.28820 1.30353 1.30585 1.31414 1.33315 1.34236 1.35262 1.35903 1.36780 1.37242 1.38449 1.39638 1.40355 1.42058 1.43204 1.44256 1.46151 1.46465 1.47769 1.50661 1.51211 1.52321 1.53442 1.53880 1.55500 1.56802 1.57491 1.59632 1.60588 1.61486 1.62188 1.62757 1.64924 1.66581 1.68453 1.71019 1.73359 1.74137 1.75684 1.76944 1.78722 1.79591 1.81829 1.82031 1.83484 1.87049 1.91846 1.98921 2.00300 2.03531 2.06664 2.08483 2.10006 2.13225 2.15648 2.19422 2.20628 2.22955 2.27875 2.30316 2.35069 2.37271 2.41519 2.53706 2.56370 2.59717 2.64905 2.67484 2.70154 2.72290 2.74617 2.74764 2.76509 2.77342 2.78555 2.82018 2.83861 2.85476 2.88530 2.90045 2.98385 3.04579 3.11547 3.12373 3.13073 3.14480 3.16024 3.19984 3.20768 3.24797 3.28713 3.30420 3.31140 3.32151 3.33899 3.34912 3.35210 3.37910 3.40086 3.40627 3.41883 3.42549 3.44004 3.44662 3.45647 3.46946 3.47067 3.48762 3.50514 3.51325 3.52346 3.61180 3.64858 3.69289 3.71999 3.72990 3.73941 3.74791 3.81700 3.84246 3.98417 3.99592 4.00277 4.00778 4.06775 4.07967 4.08759 4.08948 4.15204 4.15595 4.18439 4.23697 4.27583 4.29745 4.31359 4.31766 4.32455 4.35791 4.42760 4.61035 4.61717 4.61771 4.62340 4.65392 4.65739 4.67845 4.69733 4.70862 4.71626 4.72186 4.74175 4.76102 4.76495 4.79602 4.79843 4.81413 4.82201 4.84175 4.87348 4.88974 4.91125 4.94008 4.95817 4.99164 5.02743 5.04057 5.06028 5.07005 5.08394 5.08430 5.09168 5.10242 5.12764 5.13554 5.14769 5.15422 5.16808 5.18672 5.20231 5.21095 5.23513 5.25652 5.26113 5.27810 5.29652 5.30073 5.31950 5.33005 5.35941 5.37914 5.39412 5.42491 5.42835 5.44292 5.44900 5.46909 5.47228 5.50058 5.50621 5.51729 5.54557 5.56885 5.57444 5.59707 5.61796 5.65083 5.65211 5.67559 5.70451 5.73861 5.75172 5.75800 5.76840 5.77651 5.79138 5.81837 5.86930 5.91985 6.09339 6.41087 6.46640 6.48921 6.52481 6.54964 6.60430 6.64092 6.64512 6.64725 6.66318 6.68310 6.71344 6.73281 6.75195 6.77327 6.77908 6.86454 6.88959 6.92089 6.94407 6.95299 6.96122 6.98480 6.98713 7.00579 7.01079 7.02876 7.03460 7.04091 7.07331 7.12056 7.15494 7.19010 7.22455 7.34758 7.36189 7.42040 7.45494 7.46984 7.65246 8.03994 8.04408 14.33634 14.33987 14.34202 14.37316 14.38174 14.38534 14.39310 14.41037 14.41719 14.42337 14.43048 14.43808 14.44664 14.45426 14.45893 14.46776 14.48692 14.57863 14.64959 14.65155 14.65732 14.66140 14.69530 14.79322 14.92930 15.03268 15.04323 15.05873 15.06677 15.07043 16.01394 19.33244 19.35662 19.35848 19.37116 19.37612 19.38303 19.40644 19.43197 19.45197 19.50960 19.52895 19.58122 19.59080 19.63661 19.67807 49.97747 49.98331 49.98741 50.00675 50.04377 50.10168 66.98764 67.07066 67.08056 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 B F F F O H H H H H O H O H H H O H O H O H 1.341689 -0.462824 -0.479966 -0.512684 -1.116914 0.604686 0.659675 0.378235 0.239929 0.236852 -0.743148 0.370510 -0.663320 0.227428 0.376024 0.430351 -0.598041 0.345911 -0.623134 0.239021 -0.618204 0.367923 -0.00000 -0.1737 -0.5809 0.1223 0.6185 -44.8964 -57.3074 -61.3020 1.9747 -3.1974 7.6483 9.6055 -2.8055 -6.8001 1.9747 -3.1974 7.6483 -33.3597 -0.5410 -21.6594 1.5634 30.5333 16.6005 21.4619 1.2890 -2.5018 19.2517 -1365.9767 -618.0584 -350.3627 -44.6009 -23.7231 58.2325 19.5117 -20.7936 47.8901 -284.1920 -321.8655 -153.2185 84.7872 -4.6186 -17.6716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5927521 RMSD=2.887e-09 Dipole=-0.1269416,-0.2067918,-0.0183484 Quadrupole=2.8333406,1.6074694,-4.44081,-3.8902845,-1.4781442,-6.9362295 PG=C01 [X(B1F3H12O6)] 0 0.7317366489 0.5238281163 0.3682379375 0 1.8788316186 0.1081316252 1.0481298733 0 -0.384332981 0.4757934866 1.2288082593 0 0.8790004019 1.8034263806 -0.1697884624 0 0.5071411039 -0.425515357 -0.7856383373 0 0.4522847104 -1.3965772132 -0.5144676301 0 -0.2983626611 -0.1642194866 -1.4013625155 0 0.066582195 2.7296745506 -1.5753654727 0 -3.6215432599 0.9203480321 0.476732602 0 3.0454711261 -2.7531316232 2.1539723532 0 -1.4583621557 0.2913657322 -2.164380615 0 -2.185652473 0.3477359655 -1.5102821934 0 0.4427195781 -2.8880624621 0.0276325754 0 -0.3984147147 -3.2372273555 0.338602615 0 -1.2618233286 1.2134399975 -2.4324328944 0 1.0622212729 -2.914076053 0.7937051052 0 -2.9323990073 0.3379086178 0.1450550554 0 -2.1594351473 0.4653814435 0.7202638212 0 -0.5369184231 2.8597047916 -2.3246346489 0 -0.0424600537 3.3368879245 -2.9969727556 0 2.1376062536 -2.4456991502 2.0757721893 0 2.1837109793 -1.485897375 1.9278590494