Gaussian 16 GINC-CIBELES2-231 LAMSABHI Optimization 9Agua-BF3 CONF41 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0773,-1.8995,-.7984;.3732,-2.838,-1.6833;-1.0973,-2.3455,.0204;1.0157,-1.4669,.0079;-.5833,-.7177,-1.584;-1.2085,.0287,-1.1538;.1582,-.2628,-2.0872;-2.2592,1.9861,2.4661;2.6557,2.7492,-.478;1.1606,-1.3497,1.6793;1.4637,.4757,-2.6384;1.7823,.9935,-1.8697;-1.9399,1.1476,-.7357;-1.5117,1.9414,-1.132;2.1141,-.2118,-2.8017;-1.9244,1.2845,.2341;1.8957,2.1697,-.5595;1.6225,1.9336,.3765;-1.644,1.4499,1.9617;-1.7191,.5147,2.3042;1.1582,-1.0879,2.6195;1.7701,-1.6711,3.072;-.4332,3.1282,-1.799;-.2749,2.9294,-2.7246;.4126,2.9438,-1.3519;-1.6376,-1.0411,2.7351;-.688,-1.173,2.9022;-1.8171,-1.5826,1.9583;1.1568,1.7049,1.8852;1.3565,.8271,2.2435;.1889,1.7817,1.9616; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212049/Gau-5178.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212049/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF41/ #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 9Agua-BF3 CONF41 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 25 29 20 31 26 22 27 24 25 27 28 30 31 1.3663 1.382 1.4255 1.5066 1.6817 1.0645 1.0049 1.4006 1.598 0.9593 0.9592 0.976 0.9801 0.9603 1.7644 0.9851 0.9795 1.7369 1.758 1.0033 1.8511 1.5954 0.9987 1.8627 1.6165 0.9589 1.8696 0.9599 0.9742 0.9733 0.9638 0.9689 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 25 18 25 25 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.9191 108.7846 108.1726 109.1866 108.3169 108.3224 130.4985 122.4513 111.6156 108.5644 103.8352 106.3286 106.9433 162.8539 107.2553 113.5119 106.1896 121.1114 106.1816 114.7457 121.2241 84.8029 106.2437 117.8384 107.1478 122.1047 103.7037 99.9994 103.9327 106.8476 97.8141 122.0812 109.3404 103.5027 105.0794 103.0265 108.4542 104.121 158.6518 114.7949 110.6698 104.3176 164.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 17 6 7 10 14 16 18 20 25 6 7 10 14 16 18 20 25 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 23 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0192 168.4799 168.8492 173.3746 184.4017 172.8308 166.3163 172.6918 184.7111 185.2957 186.438 174.1137 183.2076 175.0715 181.947 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 25 25 8 8 16 16 31 31 8 16 20 10 22 20 28 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 25 8 20 31 8 20 31 24 25 24 25 14 24 14 24 14 24 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 19 -129.0956 -4.2198 113.5396 163.7447 -65.1242 39.8153 170.9463 -78.4986 52.6325 116.0032 -12.7947 -80.1986 30.9348 53.9082 165.0416 135.6591 19.8055 4.5645 -111.289 -64.3052 -176.4972 -126.35 95.3632 -10.4986 -161.7413 -42.3207 63.8741 83.5073 -157.0721 -50.8773 50.3015 -59.2377 168.5868 59.0476 -160.5204 87.9613 78.6631 -32.8551 -41.4242 -152.9425 -106.0024 135.3278 39.4558 -79.214 133.0223 14.3525 -126.5602 124.914 106.5772 -1.9486 4.1668 -104.359 158.7519 -69.1495 37.8036 -45.3979 -160.9473 -46.4554 66.7005 83.689 -40.2893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1095.5285673374 31 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= 394 RedAO= T EigKep= 1.83D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00137 0.00288 0.00332 0.00450 0.00494 0.00531 0.00647 0.00756 0.01025 0.01141 0.01281 0.01477 0.01670 0.01802 0.02091 0.02193 0.02442 0.02559 0.02656 0.03092 0.03210 0.03415 0.03711 0.03777 0.04556 0.04687 0.04854 0.05011 0.05196 0.05596 0.05741 0.05815 0.05906 0.06121 0.06338 0.06705 0.06949 0.07115 0.07194 0.07543 0.07844 0.08019 0.08515 0.08811 0.09029 0.09126 0.09359 0.10149 0.10482 0.10903 0.11583 0.11682 0.11767 0.12148 0.12729 0.13917 0.14039 0.15457 0.15533 0.16909 0.18930 0.20296 0.26193 0.28080 0.37768 0.38029 0.42175 0.44973 0.45784 0.47355 0.48374 0.49459 0.50276 0.50462 0.51607 0.51829 0.52306 0.52496 0.54043 0.55383 0.55509 0.55616 0.55714 0.56128 0.57182 0.63918 -7.10459613e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.58276 2.64484 2.71313 2.86039 3.22500 1.96762 1.89331 2.78124 3.07374 1.81802 1.81849 1.84983 1.85548 1.81906 3.35437 1.85547 1.84872 3.35090 3.41636 1.89733 3.47225 3.05152 1.88667 3.51823 3.12226 1.81808 3.64242 1.81789 1.84681 1.83854 1.83417 1.84139 1.84519 1.98421 1.91751 1.91222 1.91268 1.86566 1.86739 2.32379 2.05960 1.97625 1.89962 1.90547 1.94570 1.86423 2.89156 1.91045 2.02905 1.86135 2.15473 1.85762 2.05382 1.99200 1.53123 1.84232 2.10473 1.87644 2.18764 1.83596 1.64238 1.76566 1.86939 1.71000 2.16993 2.06167 1.85970 1.85699 1.85868 1.87373 1.81333 2.71781 2.03887 2.02119 1.83425 2.86628 3.05915 3.09204 2.89078 2.95546 3.02407 3.14084 2.96194 2.90972 3.03865 3.23286 3.19723 3.24499 3.01591 3.18060 3.02058 3.03120 -2.33745 -0.14551 1.87122 2.59894 -1.43662 0.44159 2.68921 -1.60630 0.64132 2.37265 0.08777 -1.58078 0.45774 0.70494 2.74346 2.51951 0.42728 0.24419 -1.84804 -0.83017 -2.93624 -2.54013 1.44124 -0.40958 -2.78150 -0.63456 1.14259 1.42750 -2.70874 -0.93159 1.08812 -0.94992 -3.04910 1.19604 -2.77675 1.34058 1.27682 -0.88904 -0.71052 -2.87638 -1.80579 2.30519 0.64820 -1.52401 2.28909 0.11687 -2.17952 2.20625 1.80596 -0.09146 0.14375 -1.75367 2.74747 -1.22211 0.63453 -0.80727 -2.85087 -0.98154 0.99398 1.63401 -0.64367 -0.00004 -0.00001 -0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00024 -0.00002 0.00001 0.00008 -0.00003 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00006 -0.00002 -0.00000 0.00020 0.00003 0.00001 0.00020 -0.00009 0.00004 -0.00012 -0.00013 0.00000 -0.00037 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00020 0.00003 -0.00010 0.00005 0.00017 -0.00001 -0.00001 0.00003 -0.00004 -0.00006 -0.00000 0.00013 -0.00001 -0.00003 -0.00029 0.00019 0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00008 -0.00007 -0.00005 0.00011 0.00000 -0.00019 -0.00006 -0.00002 0.00026 0.00013 0.00011 -0.00006 0.00015 0.00003 -0.00001 0.00020 0.00006 -0.00002 0.00001 0.00004 -0.00016 -0.00005 -0.00012 0.00004 -0.00010 -0.00010 0.00001 0.00007 -0.00007 -0.00028 -0.00030 -0.00027 -0.00016 -0.00015 -0.00015 -0.00014 -0.00016 -0.00015 0.00001 0.00004 -0.00056 -0.00048 -0.00052 -0.00044 0.00013 0.00019 0.00016 0.00022 0.00115 0.00107 -0.00099 -0.00074 -0.00083 -0.00015 -0.00015 -0.00016 -0.00003 -0.00003 -0.00004 0.00014 0.00006 0.00008 -0.00001 0.00019 0.00022 -0.00011 -0.00008 0.00016 0.00019 0.00003 -0.00011 -0.00008 -0.00022 0.00006 -0.00008 -0.00007 0.00003 -0.00010 0.00001 -0.00011 -0.00001 0.00013 0.00021 0.00021 0.00037 0.00036 -0.00023 -0.00039 -0.00005 -0.00025 -0.00004 0.00001 0.00000 -0.00008 0.00015 -0.00000 -0.00002 0.00004 0.00014 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00014 0.00001 0.00000 -0.00018 -0.00004 -0.00000 -0.00002 -0.00010 0.00000 -0.00019 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00006 0.00000 0.00001 0.00008 0.00001 -0.00004 -0.00007 0.00002 0.00005 0.00006 -0.00005 -0.00000 0.00007 0.00000 0.00001 -0.00004 0.00003 -0.00010 0.00000 -0.00005 0.00003 -0.00009 0.00002 0.00008 -0.00003 0.00000 0.00005 -0.00014 -0.00009 0.00001 -0.00000 -0.00005 0.00001 0.00007 -0.00008 0.00003 0.00002 0.00009 0.00004 -0.00015 0.00000 -0.00010 0.00016 0.00004 -0.00002 0.00026 0.00006 0.00006 0.00007 0.00016 -0.00001 0.00008 -0.00007 0.00015 0.00006 0.00001 -0.00000 -0.00002 0.00008 0.00001 0.00011 0.00004 0.00014 0.00002 -0.00005 -0.00006 -0.00014 -0.00004 -0.00012 0.00012 0.00010 -0.00001 -0.00003 0.00002 0.00012 0.00018 0.00014 0.00024 -0.00010 -0.00023 -0.00014 -0.00016 -0.00030 -0.00021 -0.00013 0.00003 -0.00021 -0.00005 0.00004 0.00020 -0.00005 0.00010 -0.00002 0.00013 -0.00014 -0.00013 -0.00003 -0.00002 -0.00006 -0.00006 -0.00007 -0.00005 0.00000 0.00002 -0.00002 -0.00000 0.00014 0.00019 0.00011 0.00003 0.00005 -0.00000 -0.00006 -0.00010 -0.00004 -0.00001 0.00002 -0.00002 -0.00007 -0.00010 -0.00002 -0.00001 0.00012 0.00011 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00008 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00018 -0.00018 0.00004 -0.00031 -0.00018 -0.00000 -0.00042 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00000 -0.00005 -0.00001 0.00008 -0.00019 0.00004 -0.00002 0.00006 0.00013 -0.00008 0.00001 0.00008 0.00002 -0.00011 -0.00001 0.00020 -0.00001 -0.00002 -0.00033 0.00022 -0.00008 0.00006 -0.00009 0.00002 -0.00010 0.00003 0.00008 -0.00004 0.00009 -0.00003 -0.00019 0.00003 0.00001 -0.00020 -0.00012 -0.00000 0.00033 0.00006 0.00014 -0.00004 0.00024 0.00007 -0.00017 0.00021 -0.00005 0.00015 0.00004 0.00002 0.00010 0.00000 -0.00006 0.00010 0.00006 -0.00011 0.00009 0.00000 0.00008 -0.00023 -0.00028 -0.00028 -0.00018 -0.00007 -0.00014 -0.00003 -0.00012 -0.00001 0.00003 -0.00001 -0.00062 -0.00062 -0.00056 -0.00056 0.00025 0.00030 0.00015 0.00019 0.00117 0.00119 -0.00081 -0.00061 -0.00059 -0.00025 -0.00038 -0.00030 -0.00019 -0.00033 -0.00025 0.00001 0.00009 -0.00013 -0.00006 0.00023 0.00041 -0.00016 0.00002 0.00013 0.00032 -0.00011 -0.00024 -0.00012 -0.00025 -0.00000 -0.00013 -0.00014 -0.00002 -0.00009 0.00002 -0.00013 -0.00001 0.00027 0.00041 0.00032 0.00040 0.00040 -0.00024 -0.00044 -0.00015 -0.00029 2.58275 2.64485 2.71311 2.86032 3.22491 1.96760 1.89330 2.78136 3.07384 1.81802 1.81848 1.84984 1.85546 1.81905 3.35445 1.85546 1.84872 3.35092 3.41635 1.89734 3.47243 3.05134 1.88671 3.51792 3.12208 1.81808 3.64201 1.81789 1.84679 1.83855 1.83413 1.84135 1.84521 1.98419 1.91752 1.91222 1.91263 1.86565 1.86747 2.32359 2.05964 1.97623 1.89968 1.90560 1.94561 1.86424 2.89164 1.91047 2.02894 1.86135 2.15493 1.85761 2.05380 1.99167 1.53145 1.84224 2.10480 1.87635 2.18766 1.83586 1.64241 1.76574 1.86934 1.71009 2.16991 2.06149 1.85973 1.85700 1.85848 1.87362 1.81333 2.71814 2.03892 2.02133 1.83421 2.86652 3.05922 3.09187 2.89098 2.95542 3.02422 3.14089 2.96196 2.90982 3.03865 3.23280 3.19733 3.24505 3.01580 3.18069 3.02058 3.03128 -2.33768 -0.14579 1.87094 2.59877 -1.43669 0.44145 2.68918 -1.60642 0.64131 2.37268 0.08776 -1.58140 0.45712 0.70438 2.74290 2.51976 0.42758 0.24434 -1.84785 -0.82900 -2.93504 -2.54094 1.44063 -0.41017 -2.78175 -0.63494 1.14229 1.42731 -2.70907 -0.93184 1.08814 -0.94984 -3.04923 1.19599 -2.77652 1.34099 1.27666 -0.88901 -0.71038 -2.87606 -1.80590 2.30495 0.64809 -1.52425 2.28908 0.11674 -2.17966 2.20622 1.80587 -0.09144 0.14362 -1.75368 2.74774 -1.22171 0.63485 -0.80687 -2.85046 -0.98178 0.99354 1.63387 -0.64396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001645 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.549659e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 25 29 20 31 26 22 27 24 25 27 28 30 31 1.3667 1.3996 1.4357 1.5137 1.7066 1.0412 1.0019 1.4718 1.6266 0.9621 0.9623 0.9789 0.9819 0.9626 1.7751 0.9819 0.9783 1.7732 1.8079 1.004 1.8374 1.6148 0.9984 1.8618 1.6522 0.9621 1.9275 0.962 0.9773 0.9729 0.9706 0.9744 0.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 25 18 25 25 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.6867 109.8652 109.5621 109.5888 106.8942 106.9936 133.1432 118.0064 113.2305 108.8401 109.1754 111.4802 106.8123 165.6741 109.4608 116.256 106.6476 123.4568 106.4339 117.6752 114.1334 87.7329 105.557 120.5924 107.5124 125.3423 105.1929 94.1017 101.1648 107.108 97.9759 124.328 118.1252 106.5532 106.3975 106.4946 107.3571 103.8961 155.719 116.8186 115.8056 105.0947 164.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 6 7 10 14 16 18 20 25 6 7 10 14 16 18 20 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.2765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1608 165.6294 169.3355 173.2665 179.9572 169.7067 166.7144 174.1019 185.2295 183.1877 185.9244 172.7989 182.2351 173.0665 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 25 25 8 8 16 16 31 31 8 16 20 10 22 20 28 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 25 8 20 31 8 20 31 24 25 24 25 14 24 14 24 14 24 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 -133.9262 -8.337 107.2128 148.9086 -82.3125 25.3014 154.0804 -92.0343 36.7447 135.9429 5.0288 -90.5719 26.2266 40.3903 157.1888 144.3573 24.4814 13.9912 -105.8847 -47.5651 -168.234 -145.5388 82.577 -23.4671 -159.3685 -36.3578 65.4654 81.7897 -155.1996 -53.3764 62.3447 -54.4267 -174.7005 68.5282 -159.096 76.8094 73.1566 -50.9381 -40.7097 -164.8043 -103.464 132.0775 37.1394 -87.3192 131.1549 6.6963 -124.8772 126.4086 103.4738 -5.2403 8.2364 -100.4778 157.4182 -70.0218 36.3557 -46.2534 -163.3426 -56.2382 56.951 93.6221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336070731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0773,-1.8995,-.7985;.3732,-2.838,-1.6833;-1.0973,-2.3455,.0204;1.0157,-1.4669,.0079;-.5833,-.7177,-1.584;-1.2085,.0287,-1.1538;.1582,-.2628,-2.0872;-2.2592,1.9861,2.4661;2.6557,2.7492,-.478;1.1606,-1.3497,1.6793;1.4637,.4757,-2.6384;1.7823,.9935,-1.8697;-1.9399,1.1476,-.7357;-1.5117,1.9414,-1.132;2.1141,-.2118,-2.8017;-1.9244,1.2845,.2341;1.8956,2.1697,-.5595;1.6225,1.9335,.3765;-1.644,1.4499,1.9617;-1.7191,.5147,2.3042;1.1582,-1.0879,2.6195;1.7701,-1.6711,3.072;-.4332,3.1282,-1.799;-.2749,2.9294,-2.7246;.4126,2.9438,-1.3519;-1.6376,-1.0411,2.7351;-.688,-1.173,2.9022;-1.8171,-1.5826,1.9583;1.1568,1.7049,1.8852;1.3565,.8271,2.2435;.1889,1.7817,1.9616; 0.000000 1.366304 0.000000 1.381953 2.303840 0.000000 1.425514 2.270073 2.288393 0.000000 1.506575 2.328203 2.342691 2.377423 0.000000 2.263606 3.316681 2.651060 2.921209 1.064472 0.000000 2.096433 2.615523 3.218041 2.564092 1.004907 1.680493 0.000000 5.524054 6.886116 5.108200 5.356288 5.149914 4.247154 5.624310 0.000000 5.402023 6.154570 6.347328 4.549782 4.871616 4.773820 4.230685 5.779754 0.000000 2.823851 3.760672 2.973495 1.681739 3.753617 3.941981 4.046305 4.841600 4.867195 0.000000 3.376637 3.616865 4.646201 3.313211 2.593465 3.089474 1.598021 6.495932 3.355127 4.697506 0.000000 3.602081 4.086611 4.797214 3.188496 2.933506 3.223078 2.064760 6.009792 2.404589 4.297951 0.980064 0.000000 3.571819 4.704620 3.671988 4.015436 2.457486 1.400570 2.866638 3.325058 4.873435 4.656346 3.956836 3.894140 0.000000 4.113496 5.167117 4.458362 4.393522 2.852486 1.936637 2.925608 3.675123 4.295013 5.086792 3.642921 3.506152 0.985108 0.000000 3.415198 3.343411 4.778066 3.267364 3.002406 3.716603 2.082961 7.190617 3.802602 4.720506 0.960299 1.559247 4.748783 4.535442 0.000000 3.823009 5.094124 3.729149 4.032984 3.018672 2.003863 3.481259 2.363503 4.860977 4.306352 4.514931 4.271987 0.979458 1.570930 5.269120 0.000000 4.528607 5.353336 5.448046 3.784327 3.941012 3.817448 3.357049 5.142972 0.959173 4.235408 2.716322 1.764405 3.973281 3.462635 3.278211 4.000735 0.000000 4.354559 5.345232 5.082735 3.473735 3.967112 3.739646 3.610833 4.408643 1.569389 3.562289 3.352730 2.440295 3.813826 3.478354 3.865905 3.608585 1.003294 0.000000 4.614246 5.978408 4.297956 4.404377 4.288961 3.451887 4.751255 0.959328 5.111509 3.972801 5.636334 5.160185 2.730320 3.135252 6.290793 1.758034 4.404960 3.662872 0.000000 4.260307 5.614160 3.712555 4.083929 4.233987 3.529076 4.838663 1.575680 5.645533 3.487006 5.878890 5.469040 3.112867 3.726320 6.425804 2.218124 4.899605 4.110368 0.998739 0.000000 3.723921 4.711014 3.663849 2.642773 4.564965 4.591913 4.881962 4.599001 5.153646 0.975965 5.493989 4.987456 5.084521 5.511622 5.574105 4.562939 4.611071 3.791486 3.837323 3.308529 0.000000 4.294835 5.091787 4.241317 3.162188 5.303371 5.442347 5.585600 5.475181 5.738122 1.553844 6.108334 5.614359 6.017291 6.441581 6.062037 5.517150 5.287342 4.503444 4.757087 4.188346 0.958886 0.000000 5.138627 6.021559 5.806273 5.145761 3.854792 3.259481 3.454220 4.778006 3.380778 5.889833 3.367336 3.077402 2.706206 1.736868 4.318498 3.123498 2.806857 3.222750 4.292504 5.031892 6.311168 7.184357 0.000000 5.202608 5.896342 6.002991 5.334731 3.833666 3.428253 3.283878 5.636504 3.697014 6.305987 3.008493 2.951375 3.146861 2.245514 3.947158 3.765652 3.158489 3.769500 5.101448 5.762381 6.837514 7.677744 0.959872 0.000000 4.899381 5.791432 5.669199 4.654788 3.801563 3.341390 3.299640 4.757354 2.415194 5.308669 2.975205 2.438873 3.023255 2.180837 3.867131 3.275662 1.851131 2.339296 4.176285 4.879716 5.708129 6.535448 0.974240 1.535275 0.000000 3.956948 5.176384 3.059878 3.828693 4.457662 4.056117 5.204329 3.102026 6.566810 3.006701 6.387016 6.086042 4.114368 4.885207 6.739383 3.427217 5.800700 5.003991 2.608314 1.616461 2.798592 3.481863 6.276302 6.886968 6.065215 0.000000 3.820437 4.992570 3.137994 3.371316 4.510479 4.262212 5.141854 3.555117 6.163579 2.223525 6.168223 5.793747 4.492986 5.162633 6.427303 3.832390 5.461939 4.622569 2.945898 2.066252 1.869598 2.513796 6.377077 6.975801 6.021421 0.973256 0.000000 3.275203 4.431135 2.203509 3.441240 3.849445 3.556943 4.691431 3.631659 6.686257 2.999858 6.010858 5.851990 3.837532 4.696970 6.323846 3.347362 5.848438 5.166862 3.037465 2.127946 3.087778 3.757205 6.182595 6.683281 6.034716 0.963791 1.527683 0.000000 4.660087 5.829762 4.996357 3.688344 4.575110 4.199947 4.544086 3.476371 2.986995 3.061453 4.697714 3.872579 4.094973 4.034863 5.153337 3.520868 2.595891 1.595379 2.813404 3.140490 2.887651 3.630713 4.257616 4.979928 3.545136 4.008934 3.566470 4.433636 0.000000 4.329378 5.460746 4.585664 3.221186 4.560544 4.331088 4.623699 3.803418 3.576171 2.257171 4.895744 4.138554 4.454705 4.567512 5.206441 3.874444 3.154406 2.186444 3.077407 3.092034 1.961556 2.664309 4.983984 5.635910 4.277718 3.563260 2.935004 3.995004 0.968912 0.000000 4.608649 5.887340 4.738765 3.879845 4.406131 3.838131 4.535780 2.507875 3.601760 3.290746 4.948845 4.223634 3.494150 3.533816 5.510795 2.774459 3.069111 2.142563 1.862715 2.315832 3.099422 3.956639 4.042565 4.846963 3.518544 3.450034 3.222408 3.916982 0.973893 1.534264 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8838,1.8766,-.1981;.899,3.2201,.0497;1.9529,1.4341,-.9538;.8693,1.1804,1.0458;-.3869,1.5497,-.9386;-.5225,.6337,-1.4637;-1.1994,1.7165,-.3712;.6257,-3.4518,-1.6325;-2.8611,-1.0884,2.3251;1.844,-.0687,1.6097;-2.366,1.8141,.7165;-2.308,.9632,1.1994;-.916,-.5447,-2.1102;-1.8417,-.7354,-1.8322;-2.1045,2.5034,1.3319;-.3867,-1.3274,-1.8522;-2.3352,-.7561,1.595;-1.4963,-1.3062,1.5815;.5616,-2.628,-1.1451;1.4828,-2.2461,-1.0899;2.2666,-.9184,1.8374;2.8616,-.7455,2.5693;-3.3644,-.8975,-1.0126;-3.8554,-.0763,-1.0888;-3.1121,-.9556,-.0733;2.8824,-1.4787,-.8345;2.8925,-1.3565,.131;2.8079,-.5837,-1.1841;-.2499,-2.3006,1.5288;.5833,-1.9253,1.8509;-.0572,-2.5619,.6106; 0.4789968 0.4416532 0.3381998 -24.65145 -24.64279 -24.62784 -19.16177 -19.15804 -19.15626 -19.15575 -19.15468 -19.14517 -19.14336 -19.13899 -19.13687 -6.85861 -1.20408 -1.16146 -1.15221 -1.06688 -1.05707 -1.05170 -1.04922 -1.04330 -1.03695 -1.03032 -1.02287 -1.01870 -0.59823 -0.58240 -0.57947 -0.57508 -0.57268 -0.57000 -0.55698 -0.55641 -0.55076 -0.54893 -0.52984 -0.50699 -0.49474 -0.46490 -0.45764 -0.44825 -0.43445 -0.42752 -0.42388 -0.41731 -0.41166 -0.40800 -0.39911 -0.39164 -0.38533 -0.37709 -0.36827 -0.36483 -0.35778 -0.35543 -0.35305 -0.34882 -0.34249 -0.34108 -0.33851 -0.33075 -0.02326 -0.00061 0.01203 0.02466 0.03577 0.04300 0.06228 0.06724 0.08016 0.08092 0.09348 0.10476 0.10925 0.11269 0.11655 0.12401 0.13083 0.13702 0.14330 0.14714 0.15734 0.16283 0.16594 0.17152 0.17959 0.18334 0.18890 0.19696 0.19929 0.20148 0.20807 0.21014 0.22087 0.22535 0.23103 0.23404 0.24109 0.24710 0.24944 0.25597 0.25765 0.26158 0.26975 0.27064 0.27480 0.28003 0.28389 0.28515 0.29250 0.29763 0.30313 0.30722 0.31263 0.32107 0.32797 0.33791 0.34398 0.35433 0.36740 0.37501 0.38186 0.39029 0.39246 0.41435 0.41826 0.42650 0.43254 0.44172 0.45188 0.45862 0.48385 0.48601 0.49701 0.51713 0.51826 0.53361 0.53588 0.54478 0.54786 0.55383 0.57041 0.57176 0.57697 0.58126 0.58931 0.59961 0.60689 0.61447 0.62670 0.63563 0.64534 0.64898 0.66022 0.70016 0.70947 0.79244 0.91765 0.93201 0.94059 0.94257 0.95478 0.96759 0.97603 0.97616 0.99814 1.00485 1.01034 1.01166 1.01978 1.03532 1.04058 1.04540 1.05738 1.06202 1.06518 1.07307 1.07939 1.08666 1.10080 1.11211 1.11669 1.12783 1.14131 1.14501 1.19059 1.23164 1.23492 1.25982 1.27226 1.27926 1.28069 1.29116 1.29190 1.30382 1.31351 1.32271 1.33124 1.34145 1.34959 1.35742 1.36527 1.37133 1.37941 1.39579 1.40261 1.40941 1.41687 1.42579 1.44404 1.44558 1.45204 1.45995 1.47076 1.47910 1.49371 1.51529 1.51876 1.53569 1.54587 1.56055 1.56925 1.57048 1.59151 1.60933 1.61086 1.63906 1.65366 1.66416 1.67474 1.68017 1.68369 1.70088 1.72469 1.73243 1.75283 1.77083 1.78389 1.79776 1.81200 1.83259 1.88647 1.99181 2.00215 2.00587 2.00963 2.01530 2.03274 2.04837 2.06316 2.10029 2.12019 2.19206 2.20716 2.23333 2.24822 2.26830 2.28632 2.30836 2.31789 2.33336 2.36485 2.37697 2.38902 2.40466 2.42402 2.46759 2.51215 2.54823 2.54961 2.57317 2.61227 2.63164 2.64796 2.67645 2.68695 2.69005 2.71040 2.74184 2.77675 2.79198 2.81088 2.82288 2.86088 2.91285 3.04970 3.05648 3.06883 3.07681 3.08528 3.09959 3.10452 3.11436 3.12519 3.13416 3.14158 3.15488 3.17160 3.18059 3.20091 3.23547 3.24171 3.28124 3.28603 3.29226 3.29625 3.30593 3.32412 3.32746 3.33516 3.35188 3.47790 3.63948 3.64650 3.67237 3.68307 3.70459 3.71584 3.74530 3.75636 3.79248 3.79841 3.80874 3.82293 3.82627 3.83449 3.84400 3.88498 3.88645 3.89066 3.89878 3.90258 3.91315 3.92050 3.93179 3.93976 3.95215 3.96974 4.01735 4.10609 4.27055 4.28423 4.41798 4.65878 4.67659 4.97761 4.98950 4.99309 4.99710 4.99972 5.01287 5.01825 5.02623 5.10034 5.35267 5.37235 5.37923 5.38433 5.38988 5.43843 5.46191 5.50367 5.55951 5.64218 5.64774 5.66366 5.67303 5.67713 5.68539 5.68933 5.72569 5.83821 6.32512 6.33339 6.36862 6.41268 6.42556 6.45511 6.52697 6.61678 6.68979 14.58397 49.86851 49.87341 49.88587 49.90139 49.90746 49.91305 49.93534 49.94769 49.96016 66.84304 66.84995 66.86075 1-A. -1.9725 -3.3717 3.8514 5.4857 -75.2302 -88.3769 -74.3852 -8.6924 -0.0133 5.5637 4.1006 -9.0462 4.9456 -8.6924 -0.0133 5.5637 -12.9519 -44.5693 44.3277 -12.9366 13.1752 49.9675 7.2234 -3.0142 -11.6446 4.4869 -1733.2825 -1526.9724 -791.7527 6.3778 45.1091 -82.4605 136.5991 -6.9867 9.6270 -611.3546 -321.6369 -365.0862 -64.2336 -32.4708 -19.6856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; 0.000000 1.366740 0.000000 1.399587 2.315978 0.000000 1.435727 2.294096 2.316795 0.000000 1.513651 2.354673 2.341211 2.371233 0.000000 2.203498 3.253290 2.493442 2.947361 1.041219 0.000000 2.119259 2.790891 3.196981 2.475605 1.001895 1.661831 0.000000 5.574588 6.897701 4.850281 5.623102 5.290968 4.404039 5.733300 0.000000 5.777235 6.757440 6.494462 5.034285 5.064618 4.902940 4.366551 5.952241 0.000000 2.885277 3.851125 3.078494 1.706599 3.739734 3.950724 3.855129 5.083038 5.013124 0.000000 3.499432 4.000645 4.678954 3.292750 2.625308 3.088495 1.626551 6.596659 3.410690 4.431567 0.000000 3.883303 4.616902 4.917745 3.431104 3.060213 3.279541 2.158449 6.135830 2.441367 4.210246 0.981877 0.000000 3.550842 4.676081 3.438663 4.129901 2.507718 1.471770 2.929434 3.407457 4.926979 4.712515 4.010415 3.935965 0.000000 4.168062 5.259225 4.280030 4.580515 2.939966 2.023135 3.051029 3.757457 4.342745 5.151436 3.760916 3.575349 0.981870 0.000000 3.641902 3.917976 4.943822 3.234800 3.117954 3.771513 2.172314 7.278534 3.805801 4.403647 0.962603 1.561230 4.837013 4.671239 0.000000 3.824998 5.076867 3.466960 4.212786 3.094386 2.096925 3.544480 2.442176 4.961643 4.435601 4.571082 4.340064 0.978301 1.572106 5.345729 0.000000 4.898332 5.918121 5.594537 4.275399 4.130322 3.940798 3.480547 5.325350 0.962302 4.406797 2.737204 1.775056 4.014753 3.486325 3.273493 4.099014 0.000000 4.648707 5.800140 5.150166 3.935845 4.086380 3.800647 3.631536 4.554442 1.575047 3.747192 3.268219 2.369862 3.789151 3.431532 3.762798 3.648798 1.004026 0.000000 4.677483 6.019943 4.059615 4.676871 4.419381 3.587804 4.837047 0.962054 5.282764 4.206618 5.709834 5.272644 2.777371 3.186413 6.358979 1.807861 4.588858 3.809288 0.000000 4.289679 5.595295 3.481742 4.286561 4.351458 3.657331 4.884610 1.581254 5.789925 3.700048 5.900551 5.548631 3.175647 3.783590 6.446485 2.282798 5.065996 4.238609 0.998383 0.000000 3.751960 4.782390 3.709747 2.665079 4.508981 4.548043 4.637509 4.771289 5.128926 0.978890 5.142986 4.774023 5.061485 5.475360 5.171421 4.608953 4.618655 3.812406 3.987505 3.460633 0.000000 4.408314 5.271503 4.429036 3.210444 5.292447 5.430950 5.364232 5.620067 5.643442 1.561387 5.740577 5.377718 6.011531 6.407335 5.631705 5.570776 5.245082 4.475635 4.885011 4.330235 0.962086 0.000000 5.341763 6.342130 5.760107 5.467185 4.019500 3.387490 3.678826 4.884350 3.408567 5.998049 3.604743 3.208165 2.740919 1.773222 4.541087 3.167504 2.793911 3.156097 4.382091 5.121092 6.288013 7.138598 0.000000 5.667235 6.510259 6.220438 5.881665 4.242761 3.754347 3.802252 5.789632 3.818331 6.610345 3.561659 3.337177 3.310161 2.382852 4.488942 3.913404 3.275497 3.837288 5.276832 5.973229 6.994090 7.822917 0.961988 0.000000 5.162689 6.185205 5.703750 5.040811 3.972012 3.484647 3.473820 4.986642 2.438172 5.464958 3.107056 2.503790 3.103766 2.255408 3.973960 3.409046 1.837437 2.318146 4.388572 5.072662 5.733774 6.523657 0.977291 1.552843 0.000000 3.829825 4.964463 2.808287 3.776109 4.457861 4.086291 5.095976 3.165586 6.616654 3.044164 6.240393 6.033065 4.147879 4.908123 6.586974 3.474231 5.878757 5.048985 2.636684 1.652231 2.842629 3.559357 6.324085 7.095543 6.182808 0.000000 3.775870 4.900789 3.028959 3.365706 4.527201 4.296632 5.020926 3.644099 6.209543 2.279703 5.988958 5.722481 4.525362 5.183970 6.230382 3.891289 5.541995 4.679238 3.013958 2.142248 1.927487 2.594673 6.421346 7.193991 6.132444 0.972912 0.000000 3.054953 4.113069 1.894008 3.270157 3.789409 3.527649 4.529886 3.672939 6.703047 2.967304 5.823472 5.763964 3.831090 4.680057 6.150727 3.351918 5.888547 5.169118 3.040464 2.151453 3.079084 3.817036 6.194723 6.876089 6.103410 0.970599 1.530423 0.000000 4.689916 5.974190 4.793276 3.919495 4.496478 4.087151 4.367483 3.513792 3.043394 3.131567 4.479714 3.721169 3.923730 3.876365 4.905700 3.403566 2.618362 1.614797 2.813978 3.095093 2.832437 3.540561 4.161381 5.002357 3.548669 3.876539 3.456131 4.246858 0.000000 4.308627 5.547925 4.382840 3.372641 4.432246 4.179029 4.373191 3.846113 3.631603 2.284903 4.599721 3.947076 4.277379 4.409733 4.875828 3.758115 3.187121 2.230891 3.083997 3.046382 1.876705 2.568149 4.896634 5.691649 4.281041 3.396696 2.786480 3.770295 0.974419 0.000000 4.654869 6.003123 4.516886 4.144134 4.399295 3.802909 4.453463 2.542424 3.701291 3.439063 4.842561 4.175060 3.373680 3.426534 5.384154 2.686268 3.157343 2.221207 1.861769 2.276572 3.134701 3.955243 3.999042 4.907647 3.598099 3.363247 3.169472 3.784416 0.976433 1.548696 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.577,1.4805,-.2502;2.2324,2.6796,-.2248;2.2252,.5015,-1.0119;1.3863,1.0003,1.0893;.2013,1.6676,-.8531;-.2123,.8727,-1.3836;-.4756,2.0051,-.1961;-.3954,-3.5118,-1.7542;-3.3705,-.2117,2.2064;1.6188,-.5205,1.828;-1.5902,2.3983,.9214;-1.9906,1.5768,1.2805;-.9685,-.1703,-2.0952;-1.9238,-.0818,-1.8862;-1.1945,2.8634,1.6655;-.7224,-1.0958,-1.8953;-2.7466,-.014,1.501;-2.1019,-.783,1.4682;-.2448,-2.7121,-1.2412;.7365,-2.6454,-1.0697;1.5999,-1.4693,2.0683;2.0651,-1.5584,2.9057;-3.5244,.1936,-1.1745;-3.9632,1.0303,-1.3553;-3.41,.1458,-.2051;2.2683,-2.2723,-.5754;2.2318,-2.1821,.3927;2.4619,-1.3735,-.8861;-1.0836,-2.0313,1.3572;-.1942,-1.9082,1.7358;-.931,-2.3767,.4567; 0.4853028 0.4158619 0.3322497 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -7.76042317e-01 -1.32654495e+00 1.51524408e+00 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001977562 0.000608721 -0.003817011 0.002218019 -0.005019557 -0.005355208 -0.007648405 0.000309126 0.006923406 0.005784842 0.005007699 0.004146845 -0.000971488 0.002162238 -0.001690496 0.002929512 -0.003983572 -0.000968179 -0.001943577 -0.001846368 0.001765242 -0.002032501 0.001911593 0.001754381 0.002806696 0.001883265 0.000438400 0.000912883 -0.001730892 -0.003488399 -0.001590340 0.001075948 -0.001565252 0.001509673 0.001480144 0.001477102 -0.002324387 0.001050698 0.000329653 -0.000469487 0.000764183 0.000256893 0.002707365 -0.001633856 -0.001090188 -0.000312252 0.000884182 0.001123066 -0.002413739 -0.000377388 -0.002521250 0.001041736 0.000371205 0.000605334 0.001834563 0.001018424 -0.001910473 -0.000769545 -0.000667610 0.001580231 -0.002332323 0.003864241 0.001644345 0.002276853 -0.001787354 0.001736274 -0.002972808 0.000315276 0.001575340 0.000870200 0.000385127 -0.003833125 0.003395556 -0.000553523 0.000664846 -0.000998721 0.001431761 0.000835679 0.002824941 -0.000905662 0.000871189 -0.000608297 -0.003880478 -0.003807409 0.000678093 0.001236075 -0.000681081 0.000515426 -0.003456463 0.002138785 -0.002940927 0.000082816 0.000861061 0.007648405 0.002425871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99471831073 -1012.99471878652 -0.000000475784 -1012.99471878012 0.000000006393 -1012.99471879630 -0.000000016176 -1012.99471879638 -0.000000000078 -1012.99471879639 -0.000000000017 -1012.99471880 6 1.009877783614e+03 -4.574709395678e+03 1.465550750240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT26500.200S Fri Sep 30 00:04:40 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 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.914805 -0.331693 -0.384646 -0.389007 -0.883307 0.553606 0.494891 0.307269 0.300754 0.304034 -0.679300 0.401158 -0.732888 0.406794 0.285478 0.401145 -0.768503 0.429803 -0.783942 0.426379 -0.688979 0.305904 -0.600812 0.256319 0.355468 -0.598080 0.344355 0.300784 -0.643022 0.347646 0.347588 -0.00000 -24.65345 -24.64907 -24.63101 -19.16715 -19.16327 -19.15780 -19.15492 -19.14954 -19.14269 -19.13357 -19.13319 -19.13053 -6.86691 -1.20415 -1.16415 -1.15430 -1.06965 -1.05418 -1.05054 -1.04305 -1.03888 -1.03233 -1.02161 -1.01679 -1.01343 -0.59901 -0.59050 -0.57809 -0.57495 -0.56775 -0.56587 -0.55586 -0.54952 -0.54556 -0.54278 -0.52811 -0.50735 -0.49770 -0.46221 -0.45325 -0.44715 -0.43148 -0.42795 -0.42193 -0.41408 -0.41035 -0.40375 -0.39590 -0.39249 -0.38801 -0.37687 -0.36829 -0.36663 -0.35721 -0.35635 -0.34936 -0.34712 -0.34040 -0.33467 -0.33065 -0.32755 -0.02325 0.00112 0.01218 0.02448 0.03352 0.04493 0.06334 0.06563 0.07996 0.08277 0.09576 0.10102 0.11002 0.11557 0.11896 0.12230 0.13210 0.13638 0.14248 0.14793 0.15752 0.16185 0.16613 0.17262 0.18386 0.18752 0.19027 0.19621 0.19983 0.20361 0.20626 0.21050 0.21866 0.22761 0.23006 0.24052 0.24289 0.24613 0.25061 0.25249 0.25886 0.26390 0.26783 0.27024 0.27379 0.27546 0.27830 0.28123 0.29017 0.29103 0.29948 0.30438 0.31334 0.31539 0.32944 0.33997 0.34966 0.35963 0.36404 0.37095 0.37918 0.38722 0.39168 0.40299 0.41417 0.41816 0.43460 0.43665 0.45457 0.45932 0.47901 0.49157 0.50453 0.50680 0.51501 0.53099 0.53610 0.54015 0.54907 0.55546 0.56254 0.57254 0.57396 0.58580 0.60027 0.60399 0.60901 0.61332 0.62340 0.63721 0.64150 0.65805 0.66303 0.68652 0.70340 0.77904 0.92120 0.93146 0.93846 0.94919 0.95465 0.96802 0.97714 0.98675 1.00227 1.00652 1.01137 1.01702 1.02799 1.03875 1.04529 1.05247 1.05758 1.06078 1.06791 1.07433 1.08729 1.08984 1.09585 1.10601 1.11105 1.11945 1.13077 1.14197 1.17269 1.23715 1.25454 1.26314 1.27360 1.27837 1.28494 1.29787 1.30343 1.30566 1.30872 1.31735 1.33091 1.33707 1.34005 1.34563 1.36108 1.38471 1.39054 1.39354 1.40377 1.40912 1.41897 1.42269 1.43028 1.44281 1.44587 1.45638 1.46862 1.47358 1.48385 1.49098 1.49968 1.52097 1.52947 1.55202 1.56062 1.56637 1.58511 1.58699 1.59622 1.61598 1.63505 1.64831 1.66533 1.68141 1.68752 1.70509 1.72358 1.73251 1.75147 1.76290 1.78330 1.80031 1.81469 1.82888 1.88513 1.99414 1.99734 2.00595 2.01417 2.01659 2.02633 2.03562 2.08538 2.10255 2.17449 2.20143 2.21347 2.22266 2.26220 2.27489 2.28455 2.28782 2.31040 2.32807 2.34399 2.36078 2.37957 2.38326 2.40358 2.43859 2.49527 2.50235 2.53254 2.53572 2.57021 2.59791 2.62913 2.65768 2.68004 2.69042 2.70604 2.71488 2.74977 2.79832 2.80096 2.81943 2.86468 2.88395 3.04803 3.05836 3.07143 3.08464 3.10114 3.10512 3.11529 3.12099 3.12598 3.13442 3.14070 3.16607 3.17445 3.17556 3.18782 3.21389 3.22928 3.26938 3.28384 3.29010 3.29797 3.29850 3.31077 3.31774 3.33953 3.35023 3.46230 3.64829 3.66460 3.69053 3.69752 3.70577 3.71609 3.73478 3.75262 3.76770 3.79499 3.80323 3.81763 3.82459 3.83241 3.83743 3.87277 3.87823 3.89092 3.89273 3.89635 3.90256 3.92370 3.92545 3.92757 3.94451 3.96646 4.00000 4.09005 4.25024 4.26310 4.38910 4.65666 4.67212 4.97116 4.98619 4.99203 4.99605 5.00252 5.01656 5.01729 5.02480 5.09551 5.35044 5.36844 5.37808 5.39038 5.39716 5.44391 5.45320 5.49728 5.54545 5.63075 5.64747 5.65214 5.65929 5.66238 5.68295 5.69104 5.73787 5.78739 6.32249 6.32794 6.36832 6.41164 6.41756 6.47966 6.49893 6.63738 6.67451 14.55932 49.86510 49.86801 49.88821 49.89888 49.90564 49.91788 49.92432 49.94509 49.95669 66.83263 66.84725 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.952785 -0.290869 -0.440601 -0.418947 -0.871595 0.556632 0.502843 0.310060 0.300728 0.310068 -0.656770 0.385988 -0.738018 0.407581 0.279283 0.393742 -0.751706 0.424871 -0.778286 0.415312 -0.696681 0.310851 -0.620741 0.257513 0.358224 -0.590772 0.324007 0.308001 -0.679418 0.377013 0.358904 -0.00000 -1.62417419e+00 -8.98232639e-01 1.79016238e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1282 -2.2831 4.5501 6.5543 -80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007 -2.2560 -4.4705 6.7265 -11.1424 2.4839 5.3007 -47.1294 -29.5965 53.2017 -27.5440 7.8983 40.6237 3.2873 -8.0021 -6.8579 -9.8661 -1746.8862 -1451.5912 -780.9089 -90.9938 -23.4035 -4.4341 136.0175 11.8630 5.8567 -642.3163 -351.4563 -320.7445 -66.1119 52.5129 -48.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9947188 5.788E-9 1.336E-5 5.9504762,-7.4047396,1.4542634,-2.7533478,-2.6200989,-6.8103437 C01 [X(B1F3H18O9)] 1.8446688 1.6689251 0.6792137 0.000012639 -0.000001343 -0.000048117 -0.000009389 0.000025018 0.000025485 0.000001894 -0.000003503 -0.000006014 -0.000011767 -0.000004154 -0.000006412 0.000021834 -0.000021603 0.000021056 0.000006926 -0.000012008 -0.000001215 -0.000029915 -0.000004759 -0.000000590 0.000001809 -0.000009180 0.000000506 -0.000011300 -0.000002722 0.000002991 0.000005289 0.000004138 0.000021699 0.000027861 0.000004803 0.000010008 -0.000016355 -0.000006346 -0.000017472 -0.000003164 0.000004203 -0.000002160 0.000002835 0.000015047 -0.000004868 -0.000007702 -0.000003283 -0.000000428 0.000003054 -0.000008823 0.000003193 0.000027049 0.000012855 0.000006057 -0.000006776 -0.000007201 -0.000002782 0.000019137 0.000021101 -0.000002328 -0.000010556 -0.000004093 -0.000002943 -0.000002199 -0.000010315 0.000008070 -0.000001811 0.000003035 -0.000008683 0.000010898 0.000008174 -0.000002966 -0.000009075 -0.000010295 0.000005864 -0.000014129 -0.000007659 0.000007614 0.000006729 -0.000023617 -0.000002291 -0.000005529 0.000018524 -0.000018535 0.000000075 0.000024482 0.000025149 0.000002869 -0.000010486 0.000000714 -0.000000355 0.000028481 -0.000017516 -0.000010876 -0.000018469 0.000006915 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; Gaussian 16 GINC-CIBELES2-231 LAMSABHI Optimization 9Agua-BF3 CONF41 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; Optimization 9Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF41/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 25 29 20 31 26 22 27 24 25 27 28 30 31 1.3667 1.3996 1.4357 1.5137 1.7066 1.0412 1.0019 1.4718 1.6266 0.9621 0.9623 0.9789 0.9819 0.9626 1.7751 0.9819 0.9783 1.7732 1.8079 1.004 1.8374 1.6148 0.9984 1.8618 1.6522 0.9621 1.9275 0.962 0.9773 0.9729 0.9706 0.9744 0.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 25 18 25 25 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.6867 109.8652 109.5621 109.5888 106.8942 106.9936 133.1432 118.0064 113.2305 108.8401 109.1754 111.4802 106.8123 165.6741 109.4608 116.256 106.6476 123.4568 106.4339 117.6752 114.1334 87.7329 105.557 120.5924 107.5124 125.3423 105.1929 94.1017 101.1648 107.108 97.9759 124.328 118.1252 106.5532 106.3975 106.4946 107.3571 103.8961 155.719 116.8186 115.8056 105.0947 164.2258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 17 6 7 10 14 16 18 20 25 6 7 10 14 16 18 20 25 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 23 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.2765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1608 165.6294 169.3355 173.2665 179.9572 169.7067 166.7144 174.1019 185.2295 183.1877 185.9244 172.7989 182.2351 173.0665 173.675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 25 25 8 8 16 16 31 31 8 16 20 10 22 20 28 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 25 8 20 31 8 20 31 24 25 24 25 14 24 14 24 14 24 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 19 -133.9262 -8.337 107.2128 148.9086 -82.3125 25.3014 154.0804 -92.0343 36.7447 135.9429 5.0288 -90.5719 26.2266 40.3903 157.1888 144.3573 24.4814 13.9912 -105.8847 -47.5651 -168.234 -145.5388 82.577 -23.4671 -159.3685 -36.3578 65.4654 81.7897 -155.1996 -53.3764 62.3447 -54.4267 -174.7005 68.5282 -159.096 76.8094 73.1566 -50.9381 -40.7097 -164.8043 -103.464 132.0775 37.1394 -87.3192 131.1549 6.6963 -124.8772 126.4086 103.4738 -5.2403 8.2364 -100.4778 157.4182 -70.0218 36.3557 -46.2534 -163.3426 -56.2382 56.951 93.6221 -36.8797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00038 0.00056 0.00058 0.00098 0.00178 0.00231 0.00241 0.00272 0.00321 0.00394 0.00415 0.00469 0.00535 0.00583 0.00620 0.00755 0.00776 0.00849 0.00866 0.00959 0.00963 0.01108 0.01160 0.01216 0.01267 0.01296 0.01432 0.01528 0.01569 0.01676 0.01764 0.01793 0.01838 0.01997 0.02033 0.02086 0.02178 0.02446 0.02497 0.02518 0.02720 0.02878 0.02922 0.02985 0.03224 0.03880 0.04515 0.05018 0.05215 0.05421 0.05733 0.06373 0.06550 0.07024 0.07189 0.08331 0.08711 0.08945 0.10154 0.11152 0.12318 0.15574 0.18078 0.22525 0.26937 0.29758 0.32835 0.37389 0.39095 0.39788 0.41301 0.44373 0.45183 0.46015 0.46560 0.46933 0.48272 0.48781 0.49607 0.50347 0.50639 0.53813 0.53922 0.54015 0.54026 0.54161 Angle between quadratic step and forces= 75.85 degrees. 1 2 3 0.00085873 0.00000140 0.00000000 0.00000148 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.58276 2.64484 2.71313 2.86039 3.22500 1.96762 1.89331 2.78124 3.07374 1.81802 1.81849 1.84983 1.85548 1.81906 3.35437 1.85547 1.84872 3.35090 3.41636 1.89733 3.47225 3.05152 1.88667 3.51823 3.12226 1.81808 3.64242 1.81789 1.84681 1.83854 1.83417 1.84139 1.84519 1.98421 1.91751 1.91222 1.91268 1.86566 1.86739 2.32379 2.05960 1.97625 1.89962 1.90547 1.94570 1.86423 2.89156 1.91045 2.02905 1.86135 2.15473 1.85762 2.05382 1.99200 1.53123 1.84232 2.10473 1.87644 2.18764 1.83596 1.64238 1.76566 1.86939 1.71000 2.16993 2.06167 1.85970 1.85699 1.85868 1.87373 1.81333 2.71781 2.03887 2.02119 1.83425 2.86628 3.05915 3.09204 2.89078 2.95546 3.02407 3.14084 2.96194 2.90972 3.03865 3.23286 3.19723 3.24499 3.01591 3.18060 3.02058 3.03120 -2.33745 -0.14551 1.87122 2.59894 -1.43662 0.44159 2.68921 -1.60630 0.64132 2.37265 0.08777 -1.58078 0.45774 0.70494 2.74346 2.51951 0.42728 0.24419 -1.84804 -0.83017 -2.93624 -2.54013 1.44124 -0.40958 -2.78150 -0.63456 1.14259 1.42750 -2.70874 -0.93159 1.08812 -0.94992 -3.04910 1.19604 -2.77675 1.34058 1.27682 -0.88904 -0.71052 -2.87638 -1.80579 2.30519 0.64820 -1.52401 2.28909 0.11687 -2.17952 2.20625 1.80596 -0.09146 0.14375 -1.75367 2.74747 -1.22211 0.63453 -0.80727 -2.85087 -0.98154 0.99398 1.63401 -0.64367 -0.00004 -0.00001 -0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00003 -0.00003 -0.00008 0.00062 -0.00007 -0.00010 0.00021 0.00056 -0.00001 -0.00002 -0.00004 -0.00006 -0.00001 0.00050 0.00006 -0.00002 -0.00054 0.00024 0.00001 -0.00024 -0.00028 0.00003 -0.00159 -0.00015 -0.00001 -0.00135 -0.00001 0.00001 0.00002 -0.00008 -0.00010 0.00006 -0.00003 0.00006 0.00008 -0.00003 -0.00009 0.00001 -0.00034 -0.00001 0.00023 0.00004 0.00022 -0.00044 -0.00002 0.00048 0.00034 -0.00010 -0.00008 0.00082 0.00000 -0.00020 -0.00071 0.00047 -0.00057 0.00023 -0.00003 0.00013 -0.00031 -0.00016 0.00004 -0.00004 0.00021 -0.00013 -0.00104 -0.00036 0.00002 -0.00053 -0.00019 -0.00005 0.00185 -0.00003 0.00052 0.00001 0.00111 0.00004 -0.00032 -0.00026 -0.00003 0.00040 0.00012 -0.00022 0.00051 0.00005 -0.00006 0.00006 -0.00013 -0.00042 -0.00018 -0.00063 0.00037 -0.00050 -0.00052 -0.00063 -0.00084 -0.00054 -0.00079 -0.00050 -0.00071 -0.00042 0.00012 0.00017 -0.00169 -0.00192 -0.00155 -0.00178 0.00054 0.00042 0.00013 0.00001 0.00390 0.00432 -0.00288 -0.00296 -0.00248 -0.00066 -0.00067 -0.00070 -0.00090 -0.00091 -0.00094 -0.00072 0.00011 -0.00066 0.00017 0.00092 0.00229 -0.00030 0.00107 0.00033 0.00170 -0.00017 -0.00071 0.00025 -0.00029 0.00039 -0.00015 -0.00081 -0.00041 -0.00106 -0.00066 -0.00079 -0.00039 0.00190 0.00216 0.00181 0.00063 0.00058 -0.00067 -0.00112 -0.00135 -0.00172 -0.00012 0.00003 -0.00003 -0.00008 0.00062 -0.00007 -0.00010 0.00021 0.00056 -0.00001 -0.00002 -0.00004 -0.00007 -0.00001 0.00050 0.00006 -0.00002 -0.00054 0.00024 0.00001 -0.00024 -0.00028 0.00003 -0.00159 -0.00015 -0.00001 -0.00135 -0.00001 0.00001 0.00002 -0.00008 -0.00010 0.00006 -0.00003 0.00006 0.00008 -0.00003 -0.00009 0.00001 -0.00034 -0.00001 0.00023 0.00004 0.00021 -0.00044 -0.00002 0.00048 0.00034 -0.00010 -0.00008 0.00082 0.00000 -0.00021 -0.00071 0.00047 -0.00057 0.00023 -0.00003 0.00013 -0.00031 -0.00016 0.00004 -0.00004 0.00021 -0.00013 -0.00104 -0.00036 0.00002 -0.00053 -0.00019 -0.00005 0.00185 -0.00003 0.00052 0.00001 0.00111 0.00004 -0.00032 -0.00026 -0.00003 0.00040 0.00012 -0.00022 0.00051 0.00005 -0.00006 0.00006 -0.00013 -0.00042 -0.00018 -0.00063 0.00037 -0.00050 -0.00052 -0.00063 -0.00084 -0.00054 -0.00079 -0.00050 -0.00071 -0.00042 0.00012 0.00017 -0.00169 -0.00192 -0.00155 -0.00178 0.00054 0.00042 0.00013 0.00001 0.00390 0.00432 -0.00288 -0.00296 -0.00248 -0.00066 -0.00067 -0.00070 -0.00090 -0.00091 -0.00094 -0.00072 0.00011 -0.00066 0.00017 0.00092 0.00229 -0.00030 0.00107 0.00033 0.00170 -0.00017 -0.00071 0.00025 -0.00029 0.00039 -0.00015 -0.00081 -0.00041 -0.00106 -0.00066 -0.00079 -0.00039 0.00190 0.00216 0.00181 0.00063 0.00058 -0.00067 -0.00112 -0.00135 -0.00172 2.58264 2.64487 2.71311 2.86031 3.22562 1.96755 1.89320 2.78146 3.07429 1.81801 1.81847 1.84979 1.85541 1.81905 3.35487 1.85552 1.84870 3.35036 3.41660 1.89734 3.47202 3.05125 1.88670 3.51664 3.12211 1.81807 3.64107 1.81789 1.84682 1.83856 1.83409 1.84129 1.84525 1.98418 1.91757 1.91230 1.91265 1.86557 1.86740 2.32345 2.05959 1.97648 1.89966 1.90568 1.94526 1.86421 2.89203 1.91079 2.02895 1.86128 2.15555 1.85763 2.05361 1.99130 1.53170 1.84174 2.10496 1.87642 2.18776 1.83565 1.64223 1.76570 1.86934 1.71021 2.16980 2.06063 1.85934 1.85700 1.85815 1.87354 1.81328 2.71966 2.03884 2.02171 1.83426 2.86739 3.05919 3.09172 2.89052 2.95543 3.02447 3.14096 2.96173 2.91022 3.03870 3.23281 3.19729 3.24487 3.01549 3.18043 3.01995 3.03157 -2.33795 -0.14603 1.87059 2.59811 -1.43717 0.44080 2.68871 -1.60701 0.64090 2.37277 0.08794 -1.58246 0.45582 0.70339 2.74168 2.52005 0.42770 0.24432 -1.84803 -0.82627 -2.93192 -2.54301 1.43828 -0.41206 -2.78217 -0.63524 1.14188 1.42660 -2.70966 -0.93254 1.08740 -0.94982 -3.04976 1.19621 -2.77583 1.34287 1.27652 -0.88797 -0.71019 -2.87468 -1.80596 2.30447 0.64846 -1.52430 2.28947 0.11672 -2.18033 2.20584 1.80490 -0.09212 0.14296 -1.75406 2.74936 -1.21995 0.63634 -0.80665 -2.85029 -0.98221 0.99286 1.63266 -0.64540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004441 0.000860 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.391032e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3188673183 31 31 31 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) -0.0327242904 0.000000 1.366740 0.000000 1.399587 2.315978 0.000000 1.435727 2.294096 2.316795 0.000000 1.513651 2.354673 2.341211 2.371233 0.000000 2.203498 3.253290 2.493442 2.947361 1.041219 0.000000 2.119259 2.790891 3.196981 2.475605 1.001895 1.661831 0.000000 5.574588 6.897701 4.850281 5.623102 5.290968 4.404039 5.733300 0.000000 5.777235 6.757440 6.494462 5.034285 5.064618 4.902940 4.366551 5.952241 0.000000 2.885277 3.851125 3.078494 1.706599 3.739734 3.950724 3.855129 5.083038 5.013124 0.000000 3.499432 4.000645 4.678954 3.292750 2.625308 3.088495 1.626551 6.596659 3.410690 4.431567 0.000000 3.883303 4.616902 4.917745 3.431104 3.060213 3.279541 2.158449 6.135830 2.441367 4.210246 0.981877 0.000000 3.550842 4.676081 3.438663 4.129901 2.507718 1.471770 2.929434 3.407457 4.926979 4.712515 4.010415 3.935965 0.000000 4.168062 5.259225 4.280030 4.580515 2.939966 2.023135 3.051029 3.757457 4.342745 5.151436 3.760916 3.575349 0.981870 0.000000 3.641902 3.917976 4.943822 3.234800 3.117954 3.771513 2.172314 7.278534 3.805801 4.403647 0.962603 1.561230 4.837013 4.671239 0.000000 3.824998 5.076867 3.466960 4.212786 3.094386 2.096925 3.544480 2.442176 4.961643 4.435601 4.571082 4.340064 0.978301 1.572106 5.345729 0.000000 4.898332 5.918121 5.594537 4.275399 4.130322 3.940798 3.480547 5.325350 0.962302 4.406797 2.737204 1.775056 4.014753 3.486325 3.273493 4.099014 0.000000 4.648707 5.800140 5.150166 3.935845 4.086380 3.800647 3.631536 4.554442 1.575047 3.747192 3.268219 2.369862 3.789151 3.431532 3.762798 3.648798 1.004026 0.000000 4.677483 6.019943 4.059615 4.676871 4.419381 3.587804 4.837047 0.962054 5.282764 4.206618 5.709834 5.272644 2.777371 3.186413 6.358979 1.807861 4.588858 3.809288 0.000000 4.289679 5.595295 3.481742 4.286561 4.351458 3.657331 4.884610 1.581254 5.789925 3.700048 5.900551 5.548631 3.175647 3.783590 6.446485 2.282798 5.065996 4.238609 0.998383 0.000000 3.751960 4.782390 3.709747 2.665079 4.508981 4.548043 4.637509 4.771289 5.128926 0.978890 5.142986 4.774023 5.061485 5.475360 5.171421 4.608953 4.618655 3.812406 3.987505 3.460633 0.000000 4.408314 5.271503 4.429036 3.210444 5.292447 5.430950 5.364232 5.620067 5.643442 1.561387 5.740577 5.377718 6.011531 6.407335 5.631705 5.570776 5.245082 4.475635 4.885011 4.330235 0.962086 0.000000 5.341763 6.342130 5.760107 5.467185 4.019500 3.387490 3.678826 4.884350 3.408567 5.998049 3.604743 3.208165 2.740919 1.773222 4.541087 3.167504 2.793911 3.156097 4.382091 5.121092 6.288013 7.138598 0.000000 5.667235 6.510259 6.220438 5.881665 4.242761 3.754347 3.802252 5.789632 3.818331 6.610345 3.561659 3.337177 3.310161 2.382852 4.488942 3.913404 3.275497 3.837288 5.276832 5.973229 6.994090 7.822917 0.961988 0.000000 5.162689 6.185205 5.703750 5.040811 3.972012 3.484647 3.473820 4.986642 2.438172 5.464958 3.107056 2.503790 3.103766 2.255408 3.973960 3.409046 1.837437 2.318146 4.388572 5.072662 5.733774 6.523657 0.977291 1.552843 0.000000 3.829825 4.964463 2.808287 3.776109 4.457861 4.086291 5.095976 3.165586 6.616654 3.044164 6.240393 6.033065 4.147879 4.908123 6.586974 3.474231 5.878757 5.048985 2.636684 1.652231 2.842629 3.559357 6.324085 7.095543 6.182808 0.000000 3.775870 4.900789 3.028959 3.365706 4.527201 4.296632 5.020926 3.644099 6.209543 2.279703 5.988958 5.722481 4.525362 5.183970 6.230382 3.891289 5.541995 4.679238 3.013958 2.142248 1.927487 2.594673 6.421346 7.193991 6.132444 0.972912 0.000000 3.054953 4.113069 1.894008 3.270157 3.789409 3.527649 4.529886 3.672939 6.703047 2.967304 5.823472 5.763964 3.831090 4.680057 6.150727 3.351918 5.888547 5.169118 3.040464 2.151453 3.079084 3.817036 6.194723 6.876089 6.103410 0.970599 1.530423 0.000000 4.689916 5.974190 4.793276 3.919495 4.496478 4.087151 4.367483 3.513792 3.043394 3.131567 4.479714 3.721169 3.923730 3.876365 4.905700 3.403566 2.618362 1.614797 2.813978 3.095093 2.832437 3.540561 4.161381 5.002357 3.548669 3.876539 3.456131 4.246858 0.000000 4.308627 5.547925 4.382840 3.372641 4.432246 4.179029 4.373191 3.846113 3.631603 2.284903 4.599721 3.947076 4.277379 4.409733 4.875828 3.758115 3.187121 2.230891 3.083997 3.046382 1.876705 2.568149 4.896634 5.691649 4.281041 3.396696 2.786480 3.770295 0.974419 0.000000 4.654869 6.003123 4.516886 4.144134 4.399295 3.802909 4.453463 2.542424 3.701291 3.439063 4.842561 4.175060 3.373680 3.426534 5.384154 2.686268 3.157343 2.221207 1.861769 2.276572 3.134701 3.955243 3.999042 4.907647 3.598099 3.363247 3.169472 3.784416 0.976433 1.548696 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.577,1.4805,-.2502;2.2324,2.6796,-.2248;2.2252,.5015,-1.0119;1.3863,1.0003,1.0893;.2013,1.6676,-.8531;-.2123,.8727,-1.3836;-.4756,2.0051,-.1961;-.3954,-3.5118,-1.7542;-3.3705,-.2117,2.2064;1.6188,-.5205,1.828;-1.5902,2.3983,.9214;-1.9906,1.5768,1.2805;-.9685,-.1703,-2.0952;-1.9238,-.0818,-1.8862;-1.1945,2.8634,1.6655;-.7224,-1.0958,-1.8953;-2.7466,-.014,1.501;-2.1019,-.783,1.4682;-.2448,-2.7121,-1.2412;.7365,-2.6454,-1.0697;1.5999,-1.4693,2.0683;2.0651,-1.5584,2.9057;-3.5244,.1936,-1.1745;-3.9632,1.0303,-1.3553;-3.41,.1458,-.2051;2.2683,-2.2723,-.5754;2.2318,-2.1821,.3927;2.4619,-1.3735,-.8861;-1.0836,-2.0313,1.3572;-.1942,-1.9082,1.7358;-.931,-2.3767,.4567; 0.4853028 0.4158619 0.3322497 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= 394 RedAO= T EigKep= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471879641 -1012.99471880 1 1.009877783198e+03 -4.574709395350e+03 1.465550750328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.06% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.33D+01 9.79D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.53D+00 1.65D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.99D-02 1.73D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-04 9.84D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-07 2.87D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-10 9.85D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.38D-13 2.93D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.35D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.060 -1.270 94.235 0.281 2.483 89.635 108.633 -0.292 111.094 0.068 2.698 109.130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9915.200S Fri Sep 30 00:25:21 2022 -24.65345 -24.64907 -24.63101 -19.16715 -19.16327 -19.15780 -19.15492 -19.14954 -19.14269 -19.13357 -19.13319 -19.13053 -6.86691 -1.20415 -1.16415 -1.15430 -1.06965 -1.05418 -1.05054 -1.04305 -1.03888 -1.03233 -1.02161 -1.01679 -1.01343 -0.59901 -0.59050 -0.57809 -0.57495 -0.56775 -0.56587 -0.55586 -0.54952 -0.54556 -0.54278 -0.52811 -0.50735 -0.49770 -0.46221 -0.45325 -0.44715 -0.43148 -0.42795 -0.42193 -0.41408 -0.41035 -0.40375 -0.39590 -0.39249 -0.38801 -0.37687 -0.36829 -0.36663 -0.35721 -0.35635 -0.34936 -0.34712 -0.34040 -0.33467 -0.33065 -0.32755 -0.02325 0.00112 0.01218 0.02448 0.03352 0.04493 0.06334 0.06563 0.07996 0.08277 0.09576 0.10102 0.11002 0.11557 0.11896 0.12230 0.13210 0.13638 0.14248 0.14793 0.15752 0.16185 0.16613 0.17262 0.18386 0.18752 0.19027 0.19621 0.19983 0.20361 0.20626 0.21050 0.21866 0.22761 0.23006 0.24052 0.24289 0.24613 0.25061 0.25249 0.25886 0.26390 0.26783 0.27024 0.27379 0.27546 0.27830 0.28123 0.29017 0.29103 0.29948 0.30438 0.31334 0.31539 0.32944 0.33997 0.34966 0.35963 0.36404 0.37095 0.37918 0.38722 0.39168 0.40299 0.41417 0.41816 0.43460 0.43665 0.45457 0.45932 0.47901 0.49157 0.50453 0.50680 0.51501 0.53099 0.53610 0.54015 0.54907 0.55546 0.56254 0.57254 0.57396 0.58580 0.60027 0.60399 0.60901 0.61332 0.62340 0.63721 0.64150 0.65805 0.66303 0.68652 0.70340 0.77904 0.92120 0.93146 0.93846 0.94919 0.95465 0.96802 0.97714 0.98675 1.00227 1.00652 1.01137 1.01702 1.02799 1.03875 1.04529 1.05247 1.05758 1.06078 1.06791 1.07433 1.08729 1.08984 1.09585 1.10601 1.11105 1.11945 1.13077 1.14197 1.17269 1.23715 1.25454 1.26314 1.27360 1.27837 1.28494 1.29787 1.30343 1.30566 1.30872 1.31735 1.33091 1.33707 1.34005 1.34563 1.36108 1.38471 1.39054 1.39354 1.40377 1.40912 1.41897 1.42269 1.43028 1.44281 1.44587 1.45638 1.46862 1.47358 1.48385 1.49098 1.49968 1.52097 1.52947 1.55202 1.56062 1.56637 1.58511 1.58699 1.59622 1.61598 1.63505 1.64831 1.66533 1.68141 1.68752 1.70509 1.72358 1.73251 1.75147 1.76290 1.78330 1.80031 1.81469 1.82888 1.88513 1.99414 1.99734 2.00595 2.01417 2.01659 2.02633 2.03562 2.08538 2.10255 2.17449 2.20143 2.21347 2.22266 2.26220 2.27489 2.28455 2.28782 2.31040 2.32807 2.34399 2.36078 2.37957 2.38326 2.40358 2.43859 2.49527 2.50235 2.53254 2.53572 2.57021 2.59791 2.62913 2.65768 2.68004 2.69042 2.70604 2.71488 2.74977 2.79832 2.80096 2.81943 2.86468 2.88395 3.04803 3.05836 3.07143 3.08464 3.10114 3.10512 3.11529 3.12099 3.12598 3.13442 3.14070 3.16607 3.17445 3.17556 3.18782 3.21389 3.22928 3.26938 3.28384 3.29010 3.29797 3.29850 3.31077 3.31774 3.33953 3.35023 3.46230 3.64829 3.66460 3.69053 3.69752 3.70577 3.71609 3.73478 3.75262 3.76770 3.79499 3.80323 3.81763 3.82459 3.83241 3.83743 3.87277 3.87823 3.89092 3.89273 3.89635 3.90256 3.92370 3.92545 3.92757 3.94451 3.96646 4.00000 4.09005 4.25024 4.26310 4.38910 4.65666 4.67212 4.97116 4.98619 4.99203 4.99605 5.00252 5.01656 5.01729 5.02480 5.09551 5.35044 5.36844 5.37808 5.39038 5.39716 5.44391 5.45320 5.49728 5.54545 5.63075 5.64747 5.65214 5.65929 5.66238 5.68295 5.69104 5.73787 5.78739 6.32249 6.32794 6.36832 6.41164 6.41756 6.47966 6.49893 6.63738 6.67451 14.55932 49.86510 49.86801 49.88821 49.89888 49.90564 49.91788 49.92432 49.94509 49.95669 66.83263 66.84725 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.952785 -0.290869 -0.440601 -0.418947 -0.871596 0.556632 0.502843 0.310060 0.300728 0.310068 -0.656770 0.385988 -0.738018 0.407581 0.279283 0.393742 -0.751706 0.424871 -0.778286 0.415312 -0.696681 0.310851 -0.620741 0.257513 0.358224 -0.590772 0.324007 0.308001 -0.679418 0.377013 0.358904 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.952785 -0.290869 -0.440601 -0.418947 0.187880 0.008501 0.063305 -0.026107 -0.052915 -0.075762 -0.005004 0.041235 0.056498 0.00000 -1.62417452e+00 -8.98232372e-01 1.79016261e+00 9.60603322e+01 -1.27048302e+00 9.42352300e+01 2.81088432e-01 2.48274156e+00 8.96352940e+01 0.0011 0.0011 0.0014 2.1322 3.9774 6.7676 23.7944 38.3532 49.0315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7751 38.3486 49.0309 50.3194 58.9323 63.1763 66.1938 81.8850 84.8058 96.2090 106.0396 152.9357 169.7649 181.0147 186.6960 196.3787 204.7329 225.2641 230.4789 251.6417 255.8707 266.4175 299.6958 302.6823 316.8182 320.3933 347.0294 352.3086 355.9971 373.1507 375.7387 396.4987 424.1567 459.4021 489.7563 497.0857 507.8940 512.9137 525.1764 541.0744 561.4713 626.0244 656.0561 667.3268 721.5383 722.9236 738.7123 752.0403 774.2339 801.2491 835.7124 896.0029 910.7393 948.9406 1000.2033 1060.0749 1087.2771 1130.5578 1156.2905 1343.8545 1626.0711 1642.8719 1647.1676 1649.5471 1677.7931 1702.0711 1704.4294 1731.9568 1792.3235 2449.8386 3056.2117 3120.0249 3166.1915 3473.9951 3495.7159 3545.8084 3555.8658 3588.3114 3603.9978 3640.0877 3679.5818 3746.7867 3870.6040 3873.2165 3877.1076 3880.6989 3881.6056 7.3551 4.7740 7.2288 8.9569 6.0509 5.8798 5.6075 7.4024 6.4696 6.6789 7.8127 6.9141 5.0316 5.3504 5.7455 5.4061 5.5379 5.5385 6.4364 5.3863 2.8497 1.5483 1.7051 3.7612 1.3801 2.0278 3.6853 2.3947 1.9072 1.1263 1.2350 3.9395 1.1007 1.0820 3.2011 2.3929 1.1996 6.6218 1.1102 1.9840 1.0504 1.0467 1.0576 1.0772 1.1126 1.0808 4.1331 1.1963 1.0608 1.0575 1.0841 1.0802 6.3014 1.0757 4.0440 1.0465 1.0462 1.3533 4.2797 1.2292 1.0783 1.0746 1.0744 1.0743 1.0720 1.0728 1.0695 1.0663 1.0661 1.0978 1.0692 1.0683 1.0682 1.0626 1.0604 1.0683 1.0594 1.0622 1.0535 1.0737 1.0576 1.0748 1.0672 1.0662 1.0661 1.0692 1.0690 0.0024 0.0041 0.0102 0.0134 0.0124 0.0138 0.0145 0.0292 0.0274 0.0364 0.0518 0.0953 0.0854 0.1033 0.1180 0.1228 0.1368 0.1656 0.2014 0.2010 0.1099 0.0647 0.0902 0.2030 0.0816 0.1226 0.2615 0.1751 0.1424 0.0924 0.1027 0.3649 0.1167 0.1345 0.4524 0.3484 0.1823 1.0264 0.1804 0.3422 0.1951 0.2417 0.2682 0.2826 0.3413 0.3328 1.3289 0.3986 0.3747 0.4000 0.4461 0.5110 3.0795 0.5707 2.3836 0.6929 0.7287 1.0191 3.3713 1.3079 1.6799 1.7089 1.7175 1.7223 1.7779 1.8312 1.8305 1.8845 2.0178 3.8819 5.8841 6.1273 6.3094 7.5560 7.6347 7.9133 7.8921 8.0583 8.0624 8.3820 8.4365 8.8896 9.4201 9.4240 9.4423 9.4874 9.4897 3.9016 2.7320 2.7493 0.3239 0.3355 4.0234 5.3397 3.6604 1.6971 1.4593 0.2900 1.6260 3.5981 5.2244 3.7416 6.4277 20.8258 24.6156 20.6182 3.9809 123.2073 70.0808 34.1143 9.2707 105.5613 24.6857 22.6168 3.4974 46.7686 62.7642 55.1477 9.2980 74.3857 37.0422 50.4868 4.3523 88.9570 5.9349 30.5331 189.9914 5.2228 35.2010 20.5446 79.0516 109.4869 331.4827 0.7819 227.9990 55.5069 169.7443 71.3278 211.9237 218.0927 139.6962 309.3126 138.6140 54.0331 311.7347 479.8839 78.4453 103.5648 43.9905 99.1550 65.6843 27.0548 65.6580 9.4719 53.1162 146.1969 2105.1200 857.6928 1893.8862 1198.2141 526.7323 760.9049 160.6139 716.3801 728.2528 582.2263 279.1277 546.2710 402.3040 87.4946 72.5959 68.4999 106.5009 80.9735 0.08 0.05 -0.04 0.09 0.04 -0.24 -0.02 -0.03 -0.02 0.24 0.18 0.03 0.00 -0.01 0.12 0.01 0.01 0.08 0.03 -0.09 0.19 -0.00 0.01 -0.04 -0.21 -0.14 -0.09 -0.05 0.12 -0.01 0.09 -0.16 0.26 -0.05 -0.15 0.13 0.02 0.03 0.03 0.01 0.02 -0.01 0.15 -0.34 0.34 0.01 0.03 0.01 -0.18 -0.11 -0.06 -0.17 -0.10 -0.05 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 -0.14 0.12 0.01 -0.17 0.10 0.02 -0.03 -0.06 -0.09 -0.11 -0.10 -0.12 -0.09 -0.06 -0.08 -0.04 -0.01 0.07 -0.08 0.03 0.06 -0.02 -0.02 0.04 -0.08 -0.02 -0.05 -0.09 0.06 -0.05 -0.06 -0.02 -0.04 0.00 0.02 -0.01 -0.08 0.06 -0.04 0.06 0.04 0.01 0.05 0.04 0.00 -0.01 -0.09 -0.00 0.03 -0.11 -0.01 -0.03 -0.11 -0.02 0.00 -0.11 0.05 -0.05 -0.13 -0.01 -0.00 0.03 -0.00 -0.08 -0.11 -0.05 -0.03 -0.11 0.01 0.03 -0.10 -0.02 0.03 -0.01 -0.02 -0.15 -0.00 -0.09 -0.04 -0.11 0.01 -0.01 -0.11 0.02 -0.01 -0.11 0.03 -0.03 -0.10 0.04 -0.03 -0.04 0.02 -0.00 0.03 -0.00 0.01 0.02 -0.01 0.10 0.37 0.01 0.45 0.58 0.16 0.07 0.16 0.00 -0.04 0.03 -0.01 -0.02 0.04 -0.01 -0.04 0.03 -0.02 0.01 -0.09 0.05 0.01 -0.05 0.03 0.01 -0.11 0.05 -0.07 -0.05 -0.08 0.06 -0.13 -0.07 -0.18 -0.11 -0.10 -0.11 -0.05 -0.08 -0.06 0.08 -0.06 -0.08 0.11 -0.11 -0.04 0.03 -0.02 0.20 0.19 -0.09 0.05 -0.10 0.04 -0.10 0.03 0.09 -0.01 -0.05 0.06 0.04 -0.07 0.07 -0.03 0.12 -0.12 -0.02 0.07 -0.04 0.02 -0.06 0.06 0.06 0.15 -0.10 0.06 -0.08 0.06 0.04 -0.10 0.02 0.17 0.18 -0.07 0.15 0.13 0.05 -0.06 0.05 0.17 -0.11 0.14 0.21 0.05 0.15 0.08 0.14 0.23 0.17 0.07 0.05 0.07 0.14 -0.02 0.23 0.07 -0.02 0.22 0.14 -0.02 0.23 0.03 -0.10 -0.04 0.00 -0.09 0.02 0.09 0.01 -0.07 -0.05 -0.02 0.10 0.07 -0.08 -0.12 -0.16 -0.21 0.25 -0.07 0.22 0.18 -0.04 0.00 0.09 -0.03 0.02 0.06 -0.07 0.02 0.06 -0.08 -0.01 -0.07 0.03 -0.08 -0.02 0.14 0.11 -0.11 -0.18 0.05 -0.06 -0.12 0.04 -0.02 0.01 0.03 0.01 0.01 0.01 -0.00 -0.28 0.15 -0.07 0.02 0.03 -0.02 0.01 -0.02 -0.01 0.07 0.04 -0.03 0.01 -0.01 -0.08 0.01 -0.11 -0.09 0.18 0.09 -0.16 0.18 0.07 -0.17 0.01 0.07 -0.01 0.10 0.12 0.02 0.01 0.02 -0.01 0.05 -0.24 -0.08 0.04 -0.16 -0.09 0.06 -0.26 -0.11 0.15 0.11 -0.07 0.17 0.12 -0.11 0.11 0.08 -0.06 -0.02 -0.04 -0.01 0.01 -0.06 0.04 -0.07 -0.00 -0.09 0.01 -0.12 -0.04 -0.03 0.02 0.04 -0.04 0.05 -0.00 -0.02 -0.02 0.07 -0.12 0.09 0.24 -0.22 -0.08 -0.22 0.21 -0.06 0.02 -0.03 -0.06 0.09 -0.11 -0.06 0.00 0.01 0.06 -0.05 -0.00 0.08 -0.13 -0.04 -0.15 0.15 -0.01 0.07 0.04 -0.15 -0.05 -0.15 -0.05 0.03 -0.00 -0.05 0.11 0.18 -0.03 0.08 0.10 0.24 -0.06 0.03 0.31 -0.05 -0.01 -0.03 0.06 -0.20 -0.01 0.09 -0.15 -0.05 -0.01 -0.20 0.02 0.01 -0.04 0.10 -0.01 -0.04 -0.00 0.01 -0.05 0.10 0.13 0.19 0.10 0.12 0.20 0.11 0.12 0.20 -0.10 -0.03 0.00 -0.17 0.01 -0.00 -0.05 -0.00 0.01 -0.05 -0.03 0.01 -0.11 -0.11 0.02 -0.09 -0.13 0.05 -0.07 -0.06 0.03 0.19 -0.15 0.02 -0.02 0.09 -0.07 0.01 -0.03 -0.00 0.19 0.09 0.21 0.09 0.12 0.15 -0.03 -0.16 0.02 -0.03 -0.15 -0.01 0.48 -0.14 0.21 -0.01 -0.16 0.02 -0.01 0.14 -0.05 -0.01 0.15 -0.10 0.15 -0.13 -0.02 0.14 -0.07 -0.01 0.01 -0.03 -0.02 -0.02 -0.04 0.00 -0.01 0.11 -0.05 0.05 0.12 -0.13 -0.02 0.18 -0.04 0.13 -0.01 0.00 0.10 -0.01 0.00 0.09 -0.00 0.00 0.00 0.15 -0.13 -0.01 0.09 -0.09 0.03 0.07 -0.10 0.06 -0.05 0.00 0.02 -0.02 -0.03 0.02 0.00 -0.10 0.21 -0.10 0.00 0.00 -0.08 0.12 -0.04 -0.06 0.12 0.02 -0.03 0.10 0.17 0.02 -0.04 -0.08 -0.02 0.07 0.05 -0.09 0.06 -0.22 0.04 -0.13 -0.19 0.07 -0.03 -0.07 -0.00 0.11 -0.07 -0.03 0.12 -0.52 0.32 -0.14 -0.03 -0.01 0.05 -0.12 0.05 0.06 -0.08 0.09 -0.01 0.14 0.03 -0.04 0.13 0.05 -0.02 -0.02 -0.09 0.04 -0.08 -0.13 0.07 -0.11 0.03 0.05 0.02 0.10 0.03 -0.14 0.04 0.05 0.12 0.04 0.03 0.09 -0.01 0.03 0.10 0.05 0.06 -0.02 0.14 -0.11 -0.03 0.08 -0.06 0.01 0.12 -0.10 0.02 0.05 -0.02 0.14 -0.02 0.02 -0.07 0.00 -0.04 -0.07 0.03 -0.04 0.04 0.19 -0.05 -0.00 0.12 0.12 0.07 0.21 -0.02 0.13 -0.04 0.01 0.07 0.01 -0.14 -0.10 -0.01 -0.11 0.00 0.05 -0.01 0.06 -0.01 -0.11 -0.05 -0.03 0.36 -0.08 -0.02 0.21 -0.05 0.00 0.05 -0.05 -0.03 0.35 0.06 -0.05 -0.17 0.01 -0.08 -0.14 0.10 -0.11 0.12 0.11 -0.06 0.05 -0.06 -0.01 -0.10 -0.04 0.03 -0.11 -0.19 0.10 -0.08 -0.03 0.19 -0.05 -0.14 0.08 -0.08 0.15 -0.01 -0.06 0.11 0.02 -0.06 0.09 -0.01 -0.08 -0.07 -0.20 0.06 -0.07 -0.13 0.05 -0.02 -0.23 0.08 0.02 -0.02 0.02 -0.02 0.00 0.00 0.04 0.00 0.01 0.05 -0.01 0.02 0.01 -0.05 0.03 -0.04 -0.04 0.06 0.02 0.01 0.02 -0.03 -0.06 -0.16 0.23 -0.08 -0.14 0.13 0.06 0.20 0.03 0.04 -0.01 0.07 -0.00 -0.06 -0.15 0.01 0.06 -0.16 0.03 0.00 0.02 0.02 0.00 -0.19 -0.02 -0.02 0.18 -0.05 -0.18 0.21 -0.02 -0.19 -0.08 -0.05 -0.16 -0.10 -0.02 -0.07 0.11 0.07 0.22 0.09 0.06 0.23 -0.21 0.04 -0.07 -0.16 0.08 0.00 -0.08 0.01 -0.08 -0.19 0.05 0.14 -0.13 0.01 0.14 -0.17 0.06 0.16 0.20 -0.03 -0.09 0.19 -0.02 -0.08 0.17 -0.07 -0.08 -0.06 0.01 0.01 -0.02 -0.01 -0.06 -0.19 0.01 -0.12 0.12 -0.03 0.02 -0.11 0.03 0.17 -0.08 0.03 0.12 -0.08 0.08 0.16 -0.05 -0.05 -0.03 0.11 0.02 -0.14 -0.03 -0.06 0.04 -0.14 0.22 0.09 -0.03 0.18 0.12 0.17 -0.01 -0.01 0.15 -0.05 -0.09 -0.25 0.35 0.07 0.17 -0.01 0.01 0.20 0.06 -0.06 0.16 0.02 -0.04 -0.05 -0.08 0.02 -0.05 -0.08 0.02 -0.05 -0.06 0.03 -0.05 -0.08 0.03 0.21 -0.06 -0.09 0.17 -0.09 -0.12 0.24 -0.00 -0.09 -0.08 0.04 -0.01 -0.05 0.02 -0.01 -0.15 0.06 -0.01 -0.01 -0.12 0.04 -0.01 -0.13 0.02 -0.03 -0.12 0.03 0.00 -0.04 0.04 -0.13 0.04 -0.09 0.09 -0.04 0.11 0.11 0.05 0.09 -0.03 -0.20 0.07 -0.08 -0.11 -0.02 -0.02 -0.09 0.02 0.04 0.24 0.11 0.11 0.12 -0.11 -0.08 -0.07 -0.07 0.04 0.09 -0.04 0.09 0.08 -0.01 -0.15 0.05 -0.17 -0.15 0.08 -0.17 0.09 0.10 -0.07 -0.15 0.07 -0.09 0.16 0.04 -0.09 0.09 -0.03 -0.02 0.05 0.25 0.09 0.06 0.23 0.05 -0.07 -0.07 -0.08 -0.03 -0.06 -0.10 -0.15 0.01 -0.05 -0.21 -0.01 0.01 -0.00 0.03 -0.07 0.15 -0.03 -0.04 0.11 -0.03 -0.04 0.21 -0.04 -0.02 -0.09 -0.21 0.17 -0.09 -0.17 0.17 -0.03 -0.07 0.13 -0.02 -0.08 0.04 0.10 -0.15 -0.07 -0.06 -0.15 0.09 -0.06 0.03 0.07 0.01 -0.07 0.01 0.01 -0.07 -0.00 -0.01 -0.06 -0.00 0.12 0.01 0.06 0.04 0.02 0.01 -0.05 0.01 0.16 0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.00 -0.06 0.01 0.00 -0.03 0.01 0.06 -0.07 -0.05 -0.03 -0.06 0.03 0.02 0.01 -0.01 0.03 0.01 -0.01 0.04 0.03 0.05 0.05 0.20 -0.04 -0.08 -0.00 0.10 -0.11 -0.06 0.12 0.02 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.43 -0.25 0.10 0.22 -0.23 -0.24 0.54 -0.09 0.02 0.05 -0.00 0.01 0.03 0.02 0.04 0.03 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.07 0.03 -0.04 0.03 -0.03 0.02 -0.01 0.01 -0.04 -0.05 -0.02 -0.10 0.00 0.03 0.03 -0.08 0.15 0.17 -0.34 -0.22 0.04 0.04 0.15 -0.03 0.04 0.02 0.15 0.01 -0.02 0.18 0.02 0.04 -0.05 0.11 0.03 -0.06 0.09 0.12 0.09 0.00 0.06 -0.06 0.08 -0.19 0.03 0.06 -0.23 0.02 0.09 0.05 0.08 -0.18 0.04 0.10 -0.05 0.24 -0.04 0.01 0.41 -0.04 -0.09 0.04 -0.00 -0.03 0.03 -0.03 -0.13 -0.06 0.04 -0.02 -0.08 0.08 0.07 -0.07 0.06 0.07 -0.05 0.09 0.09 -0.12 -0.18 0.07 -0.12 -0.18 0.06 -0.11 -0.11 0.05 -0.02 -0.05 -0.04 -0.08 -0.02 0.01 0.06 -0.02 -0.01 -0.02 -0.07 -0.03 0.00 -0.10 -0.03 -0.08 -0.17 0.04 0.05 -0.01 -0.05 -0.09 0.31 -0.27 -0.07 -0.11 -0.17 -0.12 0.09 -0.11 -0.01 0.05 0.03 -0.00 0.04 0.01 0.01 -0.03 0.24 -0.00 -0.02 0.23 0.01 0.02 0.03 0.02 -0.04 0.22 -0.01 -0.07 -0.11 0.07 -0.02 -0.01 -0.02 0.20 -0.12 -0.01 0.09 -0.11 -0.18 0.11 -0.03 -0.27 0.14 0.02 0.15 -0.03 0.03 0.25 0.02 0.02 0.13 -0.06 0.03 -0.02 -0.07 -0.06 -0.04 -0.07 -0.06 0.05 -0.08 -0.04 0.14 0.09 0.13 0.16 0.17 0.06 0.08 0.07 0.14 0.02 0.02 0.01 0.03 0.01 0.02 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.01 0.04 0.00 0.04 0.07 -0.02 -0.00 0.02 0.00 -0.01 -0.13 -0.28 -0.08 0.08 0.11 -0.02 0.01 0.13 -0.00 0.05 0.02 -0.03 0.07 0.03 0.01 0.00 -0.11 0.01 -0.01 -0.13 0.01 0.05 0.01 0.00 -0.01 -0.14 -0.07 0.04 0.11 -0.06 0.06 0.18 0.00 -0.17 -0.23 -0.01 -0.19 -0.25 -0.09 0.04 0.21 -0.17 0.10 0.26 -0.10 0.02 -0.08 -0.11 0.02 -0.06 -0.10 0.02 -0.08 0.14 -0.08 -0.19 0.15 -0.16 -0.18 0.05 -0.03 -0.11 0.07 -0.02 0.25 0.10 0.03 0.17 -0.00 -0.07 0.27 0.02 0.02 -0.01 -0.01 0.04 -0.07 0.06 0.01 0.04 -0.02 0.05 -0.02 0.02 0.02 -0.07 -0.02 0.02 -0.05 0.04 0.09 -0.11 -0.12 -0.11 0.20 -0.19 -0.24 -0.26 0.05 -0.12 0.18 -0.02 0.19 0.04 -0.04 0.19 -0.03 -0.09 0.07 -0.03 -0.07 0.10 0.09 0.09 0.05 0.07 -0.10 0.08 -0.04 -0.13 -0.13 -0.17 -0.06 -0.08 -0.15 -0.05 -0.06 0.10 -0.03 -0.06 -0.00 0.03 -0.11 0.20 -0.05 -0.08 0.24 0.13 -0.01 0.19 -0.06 -0.10 0.22 0.13 -0.06 0.20 0.07 -0.05 -0.11 0.16 -0.15 -0.10 0.01 -0.01 -0.04 -0.01 -0.02 -0.10 -0.05 -0.06 -0.00 0.07 -0.01 -0.10 0.05 -0.08 0.01 0.08 -0.10 0.12 0.05 -0.02 -0.04 0.00 -0.08 -0.00 0.02 -0.08 0.04 -0.01 -0.02 -0.01 0.04 -0.01 0.02 0.12 -0.21 0.10 -0.15 -0.16 -0.14 -0.06 0.27 -0.19 -0.04 0.18 0.08 -0.06 0.19 0.07 -0.07 0.02 -0.15 -0.06 0.03 -0.09 -0.08 0.19 0.09 -0.08 0.02 -0.17 -0.09 -0.07 -0.06 -0.05 -0.04 -0.04 0.03 -0.13 0.00 0.02 -0.04 0.02 -0.02 0.27 -0.19 0.06 0.25 -0.24 -0.02 0.01 0.09 -0.16 -0.06 0.15 0.03 -0.03 0.09 -0.00 0.10 0.06 -0.10 0.27 0.04 0.05 0.04 -0.08 0.02 -0.04 0.04 0.03 0.09 -0.03 0.01 -0.09 0.06 -0.00 -0.04 0.00 -0.03 -0.03 0.07 0.02 -0.00 -0.04 0.01 -0.06 -0.01 -0.01 -0.06 0.04 -0.02 -0.06 0.04 0.01 -0.05 0.05 -0.17 0.08 0.13 0.08 0.08 0.11 0.06 0.26 0.04 -0.01 -0.04 0.00 0.02 -0.04 0.05 -0.00 -0.01 0.06 -0.01 0.01 0.04 -0.07 0.05 -0.03 -0.02 -0.01 0.08 0.03 0.05 0.06 -0.06 -0.02 -0.05 -0.06 0.09 0.08 -0.04 0.02 0.00 0.11 0.29 0.17 0.13 0.45 0.17 0.04 -0.01 -0.07 0.01 -0.04 -0.17 -0.03 0.08 -0.06 0.06 -0.10 -0.18 0.15 -0.03 -0.18 0.07 -0.12 -0.24 -0.15 -0.11 -0.18 -0.20 -0.05 -0.10 -0.04 -0.01 -0.20 0.06 -0.01 -0.04 0.05 -0.01 -0.07 0.17 -0.00 0.05 -0.10 0.00 -0.07 0.03 -0.01 -0.09 0.00 -0.04 -0.04 0.08 0.02 -0.09 -0.08 0.06 0.18 0.05 -0.25 0.21 -0.10 -0.06 0.01 -0.15 0.17 0.20 -0.08 0.16 0.24 0.07 -0.07 -0.02 0.05 -0.05 -0.13 -0.17 0.22 0.18 0.04 -0.06 0.08 0.02 -0.08 0.23 0.06 -0.03 0.10 -0.02 0.08 0.12 -0.00 0.06 0.08 -0.08 -0.06 -0.01 -0.22 -0.04 0.07 -0.13 0.01 -0.19 0.04 0.12 -0.12 -0.12 -0.05 -0.20 -0.04 -0.00 -0.02 0.01 -0.04 -0.01 0.00 -0.00 0.00 0.13 -0.01 -0.12 0.13 -0.05 -0.10 0.12 0.03 -0.13 -0.03 0.02 0.03 -0.03 0.02 0.07 -0.14 0.00 -0.05 0.09 0.01 0.05 -0.01 0.00 0.03 0.08 -0.02 0.02 -0.05 0.05 -0.03 -0.07 0.16 0.01 -0.03 -0.17 0.10 -0.01 0.02 0.01 0.16 0.13 -0.16 0.06 0.17 -0.19 0.23 -0.13 -0.04 0.22 -0.08 -0.16 0.35 -0.05 -0.14 0.17 -0.11 0.11 -0.12 -0.14 0.03 -0.07 -0.09 -0.01 0.01 0.11 0.06 0.02 0.04 0.05 -0.04 0.02 0.01 -0.14 0.01 0.06 -0.15 0.05 0.08 -0.37 -0.04 0.18 -0.17 -0.06 0.07 -0.06 -0.04 -0.04 -0.01 -0.05 -0.03 -0.06 -0.04 -0.04 0.10 -0.04 -0.06 0.09 0.00 -0.06 0.10 -0.02 -0.07 0.03 0.01 0.00 0.05 -0.00 0.01 0.03 0.02 -0.00 -0.03 0.01 -0.02 -0.00 0.02 -0.01 0.04 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.09 -0.06 -0.06 0.05 -0.21 0.03 0.01 0.04 -0.06 -0.03 0.08 -0.04 -0.04 0.08 0.10 -0.13 -0.07 0.10 -0.21 -0.05 -0.14 0.03 0.09 0.16 -0.11 -0.04 0.04 0.05 -0.12 0.03 0.03 -0.05 0.02 0.06 -0.03 0.02 0.02 -0.01 0.03 0.01 0.03 0.10 -0.01 -0.01 -0.14 -0.05 0.12 0.60 0.38 0.31 0.08 -0.15 0.10 -0.03 -0.03 -0.03 -0.03 -0.01 -0.03 -0.00 -0.04 -0.05 -0.08 0.03 0.02 -0.09 0.01 0.05 -0.05 0.06 0.02 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.01 0.02 0.01 0.02 -0.00 0.01 0.01 -0.02 0.02 0.01 0.01 0.02 0.02 -0.03 -0.06 0.10 -0.07 -0.04 0.01 -0.01 0.00 0.01 0.09 0.03 -0.04 0.09 0.07 0.04 -0.08 0.03 0.00 -0.08 -0.07 0.08 0.03 0.15 -0.08 0.00 0.04 -0.08 -0.03 -0.03 0.05 -0.03 -0.02 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.06 0.80 0.39 0.09 0.04 -0.23 -0.07 0.01 0.01 0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.03 0.02 -0.03 0.01 0.02 0.01 0.05 0.00 0.03 -0.02 0.03 -0.03 0.01 0.04 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.03 -0.02 -0.13 0.28 0.00 -0.02 0.01 -0.09 -0.00 0.09 -0.02 0.01 0.00 -0.03 -0.00 -0.03 -0.08 -0.07 -0.01 -0.07 -0.05 0.01 0.07 -0.09 0.01 -0.07 -0.08 -0.06 0.00 -0.00 0.01 0.01 0.00 0.00 0.09 0.04 -0.01 0.10 0.02 -0.06 -0.06 -0.01 0.05 0.61 -0.15 -0.34 0.05 0.01 -0.02 -0.09 -0.08 -0.09 0.01 0.06 -0.01 -0.07 -0.05 -0.03 -0.27 0.16 -0.05 0.03 -0.11 -0.17 0.02 0.00 -0.00 -0.07 -0.10 0.22 0.20 0.13 -0.02 -0.03 -0.04 -0.03 -0.14 0.02 -0.09 0.06 -0.07 0.06 -0.02 -0.09 -0.03 0.01 0.02 0.02 -0.04 0.03 0.00 0.06 0.03 0.06 0.04 -0.15 0.17 0.01 0.01 0.01 -0.08 0.03 -0.02 0.04 -0.01 -0.01 0.05 -0.00 0.04 0.15 0.22 0.05 0.13 0.14 0.02 -0.15 0.16 -0.02 0.18 0.21 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.13 -0.08 0.03 0.14 -0.10 -0.01 -0.05 0.04 0.03 0.52 0.01 -0.29 -0.09 -0.00 0.02 0.06 0.10 0.13 -0.05 -0.09 0.01 -0.09 -0.02 -0.05 -0.22 0.11 -0.06 -0.07 -0.05 -0.13 -0.01 0.01 0.00 -0.08 -0.06 0.19 0.14 0.04 0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.01 0.02 -0.02 0.06 0.11 0.02 -0.01 -0.25 -0.20 -0.27 -0.00 -0.01 -0.04 0.07 -0.05 0.00 0.12 0.05 0.27 -0.04 -0.03 -0.02 -0.04 -0.02 -0.03 -0.40 0.56 -0.13 -0.03 -0.02 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.07 0.01 0.02 0.07 0.03 0.04 0.01 -0.01 -0.00 -0.22 0.08 0.13 0.01 0.00 0.00 -0.14 -0.10 -0.11 0.12 0.18 0.00 -0.07 -0.03 -0.03 0.02 -0.12 -0.02 -0.09 -0.00 0.03 0.01 -0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.01 0.00 0.04 -0.00 -0.00 0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.04 -0.06 0.25 0.04 -0.07 0.17 0.20 0.20 0.08 0.00 -0.04 -0.06 0.02 0.01 -0.10 -0.05 -0.20 -0.05 0.03 -0.02 -0.04 -0.01 0.05 0.26 -0.40 0.11 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.16 -0.01 0.04 0.15 0.04 0.10 0.03 0.01 -0.01 -0.45 0.09 0.26 0.02 -0.00 -0.01 0.12 0.05 0.01 -0.09 -0.08 0.00 -0.15 -0.05 -0.06 0.05 -0.21 -0.04 -0.17 -0.00 0.04 -0.00 -0.01 0.02 0.03 0.09 -0.08 -0.04 -0.06 0.03 -0.01 0.01 -0.01 0.05 -0.03 -0.04 0.04 0.07 -0.04 -0.09 0.01 0.00 -0.04 -0.05 0.10 -0.01 -0.04 0.04 -0.04 -0.11 0.13 -0.14 -0.22 0.43 -0.02 0.30 0.07 -0.16 -0.05 -0.12 -0.01 -0.05 -0.02 -0.07 -0.02 -0.02 0.04 0.03 0.01 0.05 -0.04 0.11 0.05 -0.09 -0.02 0.07 0.02 -0.12 -0.13 0.20 -0.06 -0.14 0.21 -0.03 -0.03 0.03 0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.02 -0.15 0.17 0.07 -0.00 -0.01 0.06 0.17 0.03 -0.14 -0.13 0.12 0.08 -0.00 -0.00 0.01 0.06 -0.06 0.02 -0.00 0.01 0.04 0.19 -0.17 -0.04 0.18 -0.19 0.00 0.24 -0.02 -0.09 0.01 -0.00 0.00 -0.07 0.04 0.05 -0.06 -0.10 0.07 0.12 -0.04 -0.02 0.05 0.08 -0.13 0.05 0.02 -0.04 0.05 0.10 -0.15 -0.14 -0.40 0.65 -0.05 0.06 -0.04 -0.04 -0.03 -0.17 -0.04 -0.01 0.05 -0.01 -0.04 0.02 0.01 -0.04 0.01 0.01 -0.06 0.04 -0.11 0.01 0.07 -0.00 -0.08 -0.20 -0.01 0.04 -0.01 -0.03 0.02 0.01 -0.03 0.04 -0.06 -0.03 0.01 -0.05 0.01 0.01 -0.02 -0.12 0.21 0.07 -0.00 0.00 0.01 -0.00 -0.02 -0.08 -0.01 0.09 0.02 0.02 0.04 0.01 0.08 -0.08 0.02 -0.03 0.08 0.10 0.01 -0.04 0.00 -0.01 -0.03 0.07 0.11 0.18 -0.07 -0.01 0.01 -0.01 0.04 -0.02 -0.03 0.02 0.05 -0.03 -0.07 0.01 0.00 -0.02 -0.05 0.07 -0.00 -0.06 0.06 -0.03 -0.05 0.07 -0.05 -0.41 0.62 -0.04 -0.12 -0.08 -0.02 -0.04 -0.11 0.02 0.03 -0.03 0.00 0.03 -0.05 0.03 0.02 0.04 0.02 0.02 -0.02 0.14 -0.07 -0.03 -0.01 -0.04 -0.20 0.05 -0.08 0.02 0.06 -0.09 0.04 0.02 0.02 -0.07 0.02 0.01 -0.02 0.04 -0.02 -0.01 -0.24 0.18 0.17 -0.01 0.01 -0.02 -0.09 -0.01 0.08 0.05 -0.06 -0.03 -0.02 -0.01 0.00 0.10 -0.12 0.01 -0.02 0.02 0.07 -0.09 0.05 0.03 -0.11 0.06 0.08 -0.00 0.25 -0.03 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.03 -0.03 -0.04 -0.03 0.02 0.10 -0.18 -0.33 -0.22 -0.34 -0.24 -0.09 -0.30 -0.03 -0.00 -0.01 -0.10 0.04 0.01 0.00 0.02 0.01 -0.01 0.05 -0.05 0.25 -0.19 -0.04 -0.03 0.02 0.07 0.02 0.03 0.03 0.03 0.05 0.06 -0.00 -0.02 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.18 0.42 -0.05 -0.02 -0.00 -0.01 -0.01 0.02 0.11 0.17 -0.03 -0.03 -0.00 0.01 -0.00 0.08 -0.19 0.02 -0.06 0.08 0.16 0.01 0.01 -0.02 -0.03 -0.20 0.13 0.05 -0.02 0.00 0.00 0.02 0.00 0.02 0.01 -0.02 0.01 0.01 0.03 -0.00 -0.02 -0.01 -0.02 0.02 0.04 -0.02 0.04 0.04 0.01 0.04 0.06 -0.01 0.07 -0.11 0.37 0.18 0.38 -0.21 -0.09 -0.33 0.04 0.01 0.00 0.06 -0.03 -0.05 -0.02 -0.04 -0.03 -0.01 -0.05 0.02 -0.23 0.14 0.06 -0.00 -0.03 0.00 -0.02 -0.05 -0.03 0.01 -0.02 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.19 0.43 -0.05 0.02 0.01 -0.00 0.00 -0.01 -0.03 -0.17 -0.06 0.02 -0.00 0.01 -0.00 0.08 -0.23 0.02 -0.08 0.09 0.19 -0.01 0.03 -0.00 -0.05 -0.12 0.13 0.04 0.00 0.02 -0.00 -0.03 -0.03 -0.02 -0.02 0.12 -0.05 -0.01 -0.15 -0.01 0.19 0.06 0.08 -0.20 -0.14 0.03 -0.25 -0.15 0.09 -0.10 -0.22 -0.01 -0.02 -0.00 0.32 0.13 0.29 -0.12 -0.06 -0.04 -0.02 -0.01 0.07 0.16 -0.02 0.25 0.07 0.12 0.03 0.09 0.13 0.16 -0.22 0.36 -0.06 0.07 0.10 -0.02 -0.00 -0.02 -0.04 0.01 -0.00 -0.08 0.01 -0.03 0.01 0.01 -0.05 0.01 0.01 -0.05 0.01 0.05 0.09 0.01 -0.03 -0.00 0.01 0.04 0.00 -0.14 -0.18 0.09 0.03 -0.00 -0.00 -0.00 0.06 -0.09 0.01 -0.05 0.03 0.06 -0.02 0.03 0.01 -0.03 -0.05 0.07 0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.03 0.03 0.04 0.02 -0.00 0.08 -0.05 0.05 -0.02 0.22 0.05 -0.02 -0.00 0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.05 -0.00 -0.01 0.02 -0.03 0.15 -0.22 -0.20 0.07 0.08 -0.17 -0.05 0.07 -0.02 0.04 -0.01 -0.03 0.02 0.13 0.00 0.00 -0.01 -0.00 0.07 0.01 0.00 -0.01 0.00 -0.02 -0.00 0.02 0.02 0.01 -0.04 -0.23 0.02 0.61 0.18 -0.52 -0.08 -0.00 -0.01 0.00 0.01 0.04 -0.00 0.05 -0.03 -0.04 0.01 -0.01 -0.01 0.03 -0.04 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.00 -0.25 0.04 0.03 -0.03 0.06 -0.01 0.28 0.05 0.09 -0.00 -0.00 0.00 0.03 -0.00 0.03 -0.00 0.00 0.00 -0.01 0.02 -0.03 0.02 0.02 -0.03 -0.00 0.01 0.05 0.00 0.01 0.00 -0.05 -0.04 0.01 0.01 0.00 0.01 0.05 -0.14 -0.16 -0.02 0.03 -0.01 0.11 -0.27 -0.12 -0.00 0.00 -0.01 -0.03 0.00 0.08 0.04 -0.05 -0.01 0.03 0.00 -0.01 -0.12 -0.47 0.03 -0.31 0.25 0.47 -0.00 -0.02 -0.00 -0.03 0.20 -0.01 0.10 0.05 -0.02 0.03 0.13 -0.02 0.11 0.16 0.03 -0.11 -0.04 0.11 -0.02 -0.08 -0.15 0.00 -0.14 0.03 0.11 -0.19 -0.01 -0.08 -0.24 -0.01 0.37 -0.11 0.05 0.16 -0.11 0.11 0.08 -0.01 -0.01 -0.03 -0.01 0.01 0.05 0.09 0.31 0.01 0.02 0.01 0.03 0.15 0.04 0.31 0.14 -0.27 -0.13 -0.04 -0.08 -0.01 0.01 -0.02 0.06 0.07 -0.11 -0.02 0.00 -0.00 -0.06 0.28 0.12 -0.01 0.00 0.01 0.08 -0.06 -0.05 -0.00 -0.01 -0.00 0.01 0.01 0.05 -0.05 -0.06 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.13 -0.04 -0.02 0.00 0.00 0.00 0.04 0.03 -0.10 -0.11 -0.15 0.05 -0.10 0.00 0.03 0.05 -0.10 -0.03 0.02 0.12 0.07 0.09 -0.05 0.06 -0.11 0.03 -0.12 -0.05 -0.03 -0.14 -0.21 -0.07 -0.17 -0.07 -0.00 0.02 0.10 0.14 0.12 -0.00 -0.01 -0.06 -0.04 -0.02 0.01 0.27 0.02 0.44 0.02 0.02 0.02 0.01 0.07 -0.02 0.42 0.26 -0.41 -0.01 0.02 0.08 -0.02 -0.01 -0.03 -0.06 -0.04 -0.00 0.01 -0.01 -0.00 0.01 -0.05 -0.03 0.00 0.00 -0.00 -0.04 0.08 0.03 -0.01 0.00 -0.01 -0.06 0.00 0.13 0.05 -0.08 -0.02 -0.01 -0.00 0.00 -0.01 0.07 -0.00 0.07 -0.05 -0.07 -0.00 0.00 -0.00 -0.02 0.02 0.03 0.04 0.00 0.01 -0.02 -0.02 0.01 -0.02 -0.04 -0.01 0.02 0.03 -0.02 0.01 0.00 0.04 -0.00 0.03 -0.02 0.01 0.01 0.01 -0.00 0.03 -0.01 0.56 -0.17 0.09 0.02 -0.11 -0.01 0.07 0.02 0.02 0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.02 0.00 0.01 0.02 0.01 0.01 -0.03 -0.01 0.03 -0.06 -0.06 -0.16 -0.00 0.01 0.00 0.05 0.05 -0.05 -0.04 0.00 -0.00 -0.09 0.44 0.15 -0.02 0.02 0.01 0.20 -0.09 -0.13 -0.00 -0.00 0.00 0.04 0.01 -0.04 -0.03 0.03 0.01 -0.00 -0.02 -0.02 0.04 -0.31 0.00 0.14 0.06 0.27 0.01 0.00 0.00 0.07 0.01 -0.15 -0.17 -0.16 0.04 0.06 0.04 0.19 0.03 0.09 -0.21 -0.17 0.17 -0.03 -0.09 -0.22 0.21 0.26 -0.10 -0.09 0.27 -0.16 -0.03 0.17 0.12 -0.35 -0.08 0.08 -0.09 -0.18 0.23 -0.10 -0.07 0.04 -0.02 -0.01 0.01 0.04 0.09 -0.11 -0.14 -0.02 -0.00 -0.02 0.00 0.10 0.08 -0.22 -0.05 0.19 -0.10 -0.02 -0.00 0.02 -0.01 0.01 -0.11 -0.12 0.15 0.01 -0.00 0.01 0.03 -0.06 -0.06 0.00 0.04 -0.01 0.00 0.09 -0.01 -0.01 -0.01 0.00 0.05 0.00 -0.10 0.06 0.11 0.00 0.00 -0.01 -0.00 -0.06 -0.08 0.00 -0.06 0.03 0.07 0.00 0.00 -0.01 -0.01 0.03 0.02 0.04 0.05 -0.02 0.00 0.00 -0.02 0.01 0.01 0.02 0.01 -0.02 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.02 -0.04 -0.01 0.04 0.00 0.07 0.00 0.13 -0.01 -0.02 -0.28 0.60 -0.09 -0.02 -0.01 -0.02 -0.01 0.02 -0.00 0.28 -0.15 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.03 0.01 -0.02 0.02 0.00 -0.03 0.02 -0.05 -0.00 -0.26 -0.29 0.35 -0.01 -0.00 0.00 -0.02 0.07 0.07 -0.01 -0.01 0.01 0.08 0.02 -0.04 -0.02 -0.00 0.01 0.01 -0.02 -0.12 0.17 0.20 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.02 0.01 -0.01 0.05 0.00 -0.09 -0.10 0.06 -0.05 0.09 -0.05 0.02 -0.07 0.03 -0.02 0.02 -0.07 -0.08 -0.05 0.01 0.04 0.10 0.09 0.08 0.14 0.15 0.03 0.01 -0.10 0.10 0.00 0.01 -0.01 0.13 0.06 0.13 -0.04 0.00 0.00 -0.06 -0.01 0.01 0.22 0.04 0.44 -0.02 -0.04 -0.01 -0.02 0.04 -0.05 0.56 0.16 -0.43 -0.10 -0.05 0.04 -0.02 -0.01 -0.02 -0.03 -0.02 -0.05 0.00 0.00 -0.00 0.01 0.05 -0.07 0.00 0.00 -0.01 -0.03 0.03 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.07 0.07 -0.02 -0.01 -0.00 0.01 -0.00 -0.05 -0.06 0.00 0.07 0.02 0.07 -0.00 0.00 0.00 -0.03 -0.00 0.06 0.06 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 0.02 -0.05 -0.03 0.03 -0.01 0.07 -0.03 -0.07 0.01 0.00 -0.00 0.01 -0.03 -0.06 0.01 0.00 -0.00 0.01 0.05 -0.03 -0.06 -0.03 0.05 -0.06 0.00 0.08 0.01 0.00 0.01 -0.08 -0.07 -0.05 -0.01 -0.02 0.02 0.03 0.18 -0.31 0.02 -0.01 -0.00 -0.14 0.06 0.10 -0.00 -0.01 0.00 0.04 0.01 -0.03 0.01 0.04 0.01 -0.02 0.02 -0.01 -0.41 -0.07 -0.02 0.65 -0.07 0.16 -0.00 -0.00 -0.01 -0.11 0.14 0.19 0.26 -0.02 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 -0.01 0.02 0.01 0.04 -0.01 0.20 -0.02 -0.05 -0.01 0.00 -0.00 0.17 -0.03 -0.07 -0.00 0.00 -0.00 0.07 -0.05 -0.03 0.01 -0.00 -0.00 0.00 0.09 -0.07 -0.02 -0.02 0.02 -0.12 -0.03 0.05 0.01 0.01 0.02 -0.17 -0.13 -0.19 -0.03 0.00 -0.02 -0.06 0.07 0.18 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.04 0.01 -0.00 0.03 0.03 0.00 0.00 -0.01 0.01 0.30 0.08 0.01 -0.24 -0.01 -0.15 -0.00 -0.01 -0.02 -0.22 0.35 0.36 0.49 -0.15 0.12 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.02 0.01 -0.16 -0.09 0.20 0.06 -0.03 0.06 0.09 -0.07 -0.19 0.00 0.00 -0.00 -0.02 -0.00 -0.04 0.01 -0.00 -0.01 -0.03 0.27 -0.29 -0.02 -0.04 0.04 -0.28 -0.00 0.39 -0.01 -0.00 0.00 -0.01 -0.00 -0.08 0.03 0.02 -0.02 0.04 -0.07 -0.08 -0.01 -0.02 0.02 0.11 0.13 -0.03 -0.01 -0.02 0.01 0.14 0.03 -0.09 0.18 0.19 0.00 -0.00 0.00 0.01 -0.04 0.05 0.00 -0.02 -0.01 -0.06 -0.00 0.00 0.00 0.11 0.21 -0.30 -0.23 -0.33 0.10 -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 0.00 -0.01 0.02 -0.02 0.01 0.01 -0.01 -0.10 0.03 0.01 -0.08 -0.02 -0.08 0.27 -0.11 -0.32 -0.01 -0.00 0.00 0.04 -0.01 0.03 -0.02 -0.00 -0.00 0.01 -0.28 0.25 0.02 0.02 -0.03 0.30 0.04 -0.24 0.01 0.01 0.01 -0.07 -0.06 -0.05 0.00 0.01 0.01 0.00 -0.10 0.02 -0.02 -0.02 0.03 0.15 0.16 -0.05 0.01 0.02 -0.02 -0.13 -0.03 0.13 -0.13 -0.19 -0.01 -0.01 0.01 0.00 0.04 0.04 0.00 0.15 -0.05 -0.08 0.00 -0.02 0.00 0.05 0.44 -0.25 -0.08 -0.17 0.05 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 -0.01 0.02 0.01 0.00 0.01 -0.02 0.02 0.01 0.01 0.12 0.01 -0.05 -0.01 -0.15 0.06 -0.00 0.05 -0.10 -0.01 0.04 -0.01 0.31 -0.05 -0.17 0.01 0.00 0.00 -0.18 0.10 0.03 0.01 -0.01 -0.01 0.04 0.24 0.06 -0.01 0.02 -0.00 -0.19 -0.03 0.16 0.01 -0.01 -0.01 0.08 0.04 0.13 0.01 -0.02 0.00 -0.01 -0.02 0.06 -0.03 0.00 0.01 0.08 -0.03 -0.06 0.00 -0.00 0.01 0.05 0.00 -0.09 -0.15 -0.02 0.02 -0.03 0.01 0.01 0.36 -0.05 0.02 0.22 -0.07 -0.05 -0.00 -0.03 0.01 0.02 0.06 -0.06 -0.00 0.56 -0.22 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.13 -0.01 0.07 0.04 0.11 -0.04 -0.02 0.05 -0.08 0.20 -0.09 0.18 0.11 -0.01 -0.04 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.03 -0.13 -0.29 -0.41 0.01 -0.03 0.01 0.19 0.03 -0.18 -0.03 -0.00 -0.00 0.08 0.09 -0.08 -0.00 -0.01 0.01 -0.01 -0.05 0.06 -0.01 0.00 0.00 0.04 -0.03 -0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.06 0.54 0.25 -0.05 -0.02 0.01 0.00 0.20 -0.05 0.01 0.17 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 0.03 0.21 -0.08 0.06 0.04 -0.04 0.09 0.18 0.01 0.08 -0.15 -0.10 -0.03 -0.08 0.19 -0.21 0.01 -0.08 -0.18 -0.01 -0.15 -0.17 -0.13 0.03 -0.06 -0.06 0.09 -0.08 0.06 -0.06 -0.15 0.06 0.14 0.02 0.00 -0.01 -0.10 0.05 -0.03 0.01 0.01 -0.01 0.03 0.07 0.08 -0.07 0.02 0.03 0.05 0.11 0.43 0.02 -0.00 0.00 -0.03 -0.04 0.05 0.00 -0.01 -0.02 -0.01 -0.03 0.04 -0.00 0.01 -0.01 0.08 -0.08 -0.07 0.01 0.00 0.00 0.01 -0.00 -0.04 -0.23 -0.09 0.03 -0.03 0.02 -0.00 0.44 -0.15 0.03 0.28 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 0.08 -0.02 0.03 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.02 0.03 0.02 0.01 0.01 -0.04 0.04 -0.01 0.03 -0.05 0.03 0.01 0.06 0.17 -0.06 -0.16 -0.04 0.11 -0.03 -0.08 -0.04 -0.26 0.08 0.26 -0.01 0.00 0.00 0.24 -0.13 -0.02 -0.01 -0.00 -0.02 -0.00 -0.08 0.04 0.02 -0.01 -0.01 0.13 0.09 0.28 -0.00 0.01 0.01 -0.03 -0.01 -0.08 0.01 0.00 -0.02 0.01 -0.08 0.00 0.00 0.01 -0.01 0.07 -0.15 -0.07 0.01 0.00 -0.00 -0.03 -0.01 0.03 -0.10 -0.07 0.00 -0.04 0.01 0.00 0.53 -0.18 0.03 0.36 -0.05 0.09 -0.00 0.01 -0.00 0.00 -0.06 0.01 -0.00 -0.21 0.09 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.14 -0.07 0.17 0.04 0.42 -0.16 0.04 0.01 -0.03 -0.02 -0.24 -0.07 0.23 -0.04 -0.15 -0.02 0.00 0.00 0.54 -0.30 -0.06 0.01 -0.00 -0.01 -0.00 0.08 -0.09 0.03 -0.03 -0.00 -0.10 -0.03 0.03 -0.01 0.02 0.01 0.07 0.10 -0.05 -0.00 -0.01 0.00 -0.00 0.02 0.01 -0.01 0.00 0.01 -0.02 0.02 0.01 0.01 -0.00 0.01 0.03 0.00 -0.03 -0.25 -0.09 0.03 0.01 -0.00 0.00 -0.10 0.04 -0.01 -0.06 0.00 -0.04 0.00 -0.00 0.01 0.03 -0.14 -0.02 -0.07 0.22 -0.09 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.08 -0.12 0.00 -0.06 0.02 0.05 -0.09 0.11 -0.01 0.07 0.01 0.53 -0.05 -0.23 0.00 -0.00 0.00 -0.06 0.03 0.01 -0.01 -0.00 -0.01 -0.00 -0.15 0.09 -0.01 0.01 0.00 0.21 0.13 0.31 -0.00 -0.01 -0.00 0.08 0.06 0.13 -0.01 0.01 -0.02 -0.02 0.02 0.05 -0.02 0.02 0.00 -0.09 -0.08 0.03 -0.00 0.00 -0.00 -0.04 -0.01 0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.03 0.00 0.03 -0.02 -0.04 -0.49 0.23 -0.01 -0.24 0.09 -0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.12 0.14 -0.14 0.04 0.03 -0.01 0.24 -0.11 0.06 0.01 -0.03 -0.01 -0.18 0.00 0.04 -0.00 -0.00 0.00 -0.05 0.03 0.03 -0.02 0.00 -0.01 -0.07 -0.24 -0.15 0.03 0.01 -0.02 0.29 0.20 0.55 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.10 0.12 0.01 -0.01 0.00 0.01 0.08 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.10 -0.05 0.01 0.02 -0.01 -0.01 -0.25 0.04 -0.02 -0.13 0.04 0.02 0.00 -0.02 0.01 -0.00 0.26 -0.08 0.03 0.30 -0.11 0.01 0.00 0.03 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.00 0.02 0.11 0.07 -0.19 -0.08 0.03 -0.07 0.05 -0.02 0.01 0.11 -0.11 0.09 -0.07 0.00 0.02 -0.00 0.01 -0.00 0.20 -0.13 -0.09 0.00 -0.02 -0.03 0.15 0.17 0.64 -0.06 -0.06 0.07 0.02 0.02 0.13 -0.02 0.01 0.00 0.04 0.06 -0.07 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.02 -0.01 -0.03 -0.06 0.02 0.16 0.48 0.16 -0.07 0.00 -0.00 -0.00 -0.05 0.01 -0.00 -0.03 0.01 0.00 -0.00 -0.01 0.01 0.01 0.08 -0.04 0.01 0.13 -0.05 0.30 -0.17 0.54 -0.02 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.06 -0.17 -0.17 -0.01 -0.05 -0.05 0.10 -0.07 -0.36 0.14 -0.42 0.03 -0.01 0.02 -0.03 0.06 -0.03 0.00 -0.04 -0.03 0.03 -0.02 -0.01 -0.16 0.08 -0.01 0.02 0.03 0.04 -0.03 -0.09 -0.22 0.01 0.03 -0.04 0.06 0.06 0.05 0.01 -0.00 -0.00 -0.06 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.00 0.00 -0.01 0.02 0.09 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.18 -0.07 0.02 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.04 -0.02 -0.01 -0.03 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.20 -0.18 0.37 0.08 0.57 -0.23 0.01 -0.01 0.01 0.00 0.11 0.02 -0.02 0.00 0.01 0.01 -0.04 0.00 -0.41 0.24 0.15 0.00 -0.01 -0.03 0.06 0.06 0.24 0.10 0.07 -0.11 -0.03 0.00 0.08 0.00 -0.01 -0.01 0.09 0.05 0.15 -0.00 -0.00 -0.00 0.00 0.02 -0.02 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 0.02 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.07 0.01 0.05 -0.03 0.01 0.40 -0.11 -0.21 -0.05 -0.04 0.01 -0.10 0.11 0.09 -0.02 -0.00 0.05 -0.09 0.00 -0.06 -0.36 -0.14 0.41 0.35 -0.05 0.38 0.04 -0.01 0.01 0.01 0.00 0.01 0.09 -0.00 -0.05 -0.00 -0.00 -0.01 0.03 0.00 0.03 0.02 0.01 -0.02 0.08 0.06 0.26 0.05 -0.02 -0.03 -0.00 0.02 0.07 -0.00 -0.00 -0.00 0.06 0.05 0.07 0.00 0.01 -0.00 -0.03 -0.05 0.11 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.04 -0.01 0.03 0.06 0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.05 0.00 -0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.03 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.03 -0.07 0.08 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.04 0.01 -0.00 -0.00 -0.00 0.01 0.11 0.01 -0.00 0.00 -0.00 -0.04 -0.02 -0.00 0.01 0.01 0.01 -0.20 -0.15 -0.21 0.00 0.02 -0.02 -0.09 -0.44 0.71 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 0.03 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.26 -0.08 -0.03 0.23 0.02 0.12 0.01 0.01 0.00 -0.00 -0.09 0.06 -0.06 0.03 -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 0.01 0.07 0.08 -0.15 -0.08 0.00 -0.08 -0.00 0.01 -0.01 -0.02 0.03 -0.00 -0.07 0.01 0.03 -0.00 0.00 0.00 0.11 -0.07 -0.03 0.00 -0.00 0.01 -0.01 0.03 -0.08 -0.01 0.01 0.00 -0.05 -0.03 -0.06 -0.02 -0.02 -0.02 0.48 0.38 0.52 0.00 0.01 -0.01 -0.04 -0.17 0.27 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.09 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.09 -0.03 -0.01 0.08 0.01 0.05 -0.01 -0.01 -0.02 -0.09 0.25 0.06 0.15 -0.17 0.06 -0.04 0.10 0.11 -0.01 -0.03 -0.01 0.02 -0.02 -0.03 0.01 -0.00 -0.02 0.01 0.03 -0.05 -0.03 -0.43 0.57 0.20 -0.36 0.37 0.02 -0.02 0.01 0.01 -0.03 0.01 -0.05 -0.00 0.03 -0.01 0.01 -0.01 0.17 -0.08 -0.02 -0.01 0.01 -0.03 -0.00 -0.09 0.07 0.02 -0.05 0.02 0.09 0.07 0.17 -0.01 -0.00 -0.00 0.11 0.10 0.12 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.04 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.08 -0.00 0.04 0.00 -0.00 0.21 0.44 -0.05 -0.10 -0.17 0.00 0.02 -0.05 -0.02 -0.02 -0.03 0.03 -0.03 -0.02 0.04 0.36 -0.06 -0.06 -0.44 0.19 -0.52 -0.02 0.00 0.01 -0.01 0.03 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.11 0.05 0.00 -0.01 0.01 0.01 -0.04 -0.09 -0.11 -0.05 0.05 -0.00 0.06 0.04 0.04 0.00 0.00 0.00 -0.07 -0.06 -0.07 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.06 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 0.01 -0.07 0.01 -0.02 -0.01 0.00 -0.00 -0.11 -0.07 0.01 0.02 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.03 0.02 0.52 -0.36 0.35 -0.49 -0.15 -0.35 0.03 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.02 -0.03 -0.06 -0.01 0.02 -0.01 -0.03 -0.16 -0.04 -0.07 0.02 0.03 0.08 0.08 0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 0.02 -0.00 -0.00 0.00 -0.00 0.37 0.13 0.61 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.15 0.09 -0.03 -0.04 -0.04 0.10 0.60 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.13 -0.01 0.01 0.04 0.13 0.01 -0.00 -0.00 -0.03 0.00 0.06 -0.07 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.43 0.08 -0.01 0.11 -0.18 0.04 -0.08 -0.03 -0.13 0.00 0.00 -0.01 0.05 0.05 0.14 0.01 0.01 -0.00 -0.00 -0.12 0.04 -0.05 -0.09 0.08 -0.11 -0.03 0.02 0.00 0.02 -0.01 -0.15 -0.13 0.21 0.03 -0.03 -0.02 -0.05 0.51 0.30 0.01 0.01 0.01 -0.03 -0.13 0.00 -0.01 0.02 0.02 0.01 -0.05 -0.25 0.15 -0.27 -0.03 0.00 -0.01 -0.00 -0.01 0.07 -0.00 -0.02 0.03 0.05 0.01 -0.00 -0.01 -0.06 0.06 0.12 -0.14 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.02 -0.02 -0.27 0.05 -0.01 -0.07 0.11 -0.03 -0.05 -0.02 -0.08 0.00 0.00 -0.00 0.00 0.02 0.05 0.00 0.01 -0.00 0.00 -0.07 -0.00 -0.02 -0.03 0.03 -0.05 -0.01 0.01 0.00 -0.01 0.00 0.11 0.08 -0.08 0.02 -0.02 -0.01 -0.04 0.32 0.19 0.00 0.01 0.01 -0.01 -0.08 0.00 0.02 -0.04 -0.03 -0.03 0.10 0.52 -0.32 0.56 0.06 0.00 -0.01 -0.00 -0.01 0.05 -0.00 -0.02 0.02 0.04 0.00 -0.00 -0.00 -0.02 0.03 0.03 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.05 0.16 -0.03 0.01 0.12 -0.17 0.04 0.03 0.02 0.07 0.00 0.01 -0.05 0.15 0.20 0.59 -0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.18 -0.37 0.32 0.03 0.01 -0.01 0.00 0.02 -0.02 -0.16 -0.13 0.28 -0.01 0.01 0.01 0.02 -0.20 -0.13 -0.00 -0.00 -0.00 0.01 0.06 0.00 0.01 -0.01 -0.01 -0.00 0.02 0.12 -0.10 0.13 0.02 -0.00 0.00 0.00 0.01 -0.04 0.00 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.03 0.02 0.05 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.06 -0.01 0.01 0.19 -0.35 0.06 -0.01 0.00 0.01 -0.00 -0.01 0.03 -0.11 -0.10 -0.36 -0.00 -0.00 0.00 0.00 0.06 -0.02 0.11 0.22 -0.19 0.06 0.01 -0.02 0.00 0.03 -0.03 -0.25 -0.22 0.43 -0.00 0.01 0.00 0.02 -0.08 -0.08 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.03 0.16 -0.09 0.19 0.01 0.00 0.01 0.01 -0.00 -0.09 0.01 -0.00 -0.03 -0.09 0.02 -0.00 -0.02 -0.12 0.11 0.25 -0.28 -0.02 -0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.07 -0.10 -0.01 0.04 0.04 0.03 -0.02 -0.00 0.01 -0.01 0.02 -0.00 -0.03 -0.03 -0.10 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.04 0.01 0.00 0.52 -0.13 0.00 -0.01 0.01 0.52 0.11 -0.09 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.01 -0.02 -0.07 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.04 -0.01 -0.01 0.01 -0.01 -0.03 -0.02 0.11 0.42 -0.03 0.01 0.13 0.38 0.01 -0.00 -0.00 -0.04 0.04 0.07 -0.08 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.05 0.01 -0.04 -0.04 -0.02 0.09 -0.01 -0.01 0.08 -0.15 0.03 0.00 -0.02 -0.07 0.00 -0.00 0.01 -0.02 -0.02 -0.08 0.02 0.02 -0.01 -0.00 -0.29 0.07 0.02 0.04 -0.04 -0.30 -0.07 0.05 0.00 0.01 -0.01 -0.13 -0.10 0.19 -0.00 0.01 0.00 0.00 -0.14 -0.03 -0.00 0.00 0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.06 -0.02 0.06 0.00 -0.01 -0.04 -0.03 0.11 0.48 -0.04 0.04 0.15 0.46 -0.02 0.01 0.01 0.12 -0.10 -0.24 0.30 -0.00 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 0.03 -0.04 -0.00 0.02 0.02 0.01 -0.12 0.02 -0.01 0.08 -0.15 0.03 0.03 0.01 0.06 -0.00 -0.00 0.00 -0.03 -0.01 -0.05 -0.02 -0.02 0.01 0.00 0.25 -0.07 0.02 0.03 -0.03 0.25 0.06 -0.05 0.00 0.01 -0.01 -0.14 -0.10 0.21 0.00 -0.01 -0.01 -0.03 0.18 0.14 -0.00 -0.00 -0.00 0.02 0.05 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.03 0.05 0.01 0.01 0.01 0.01 -0.08 -0.21 0.02 -0.02 -0.06 -0.20 -0.04 0.02 0.02 0.21 -0.19 -0.43 0.54 -0.02 0.09 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.01 0.69 -0.16 -0.21 0.43 0.37 0.29 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.02 0.04 -0.00 0.01 0.00 -0.03 -0.18 -0.04 0.04 -0.01 -0.03 -0.05 0.02 0.06 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.06 -0.04 0.30 0.77 0.54 -0.04 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.08 0.05 0.00 0.00 -0.00 0.00 0.03 0.07 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 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 0.04 0.03 0.24 -0.13 -0.23 0.00 0.01 0.00 0.04 0.00 -0.04 -0.00 -0.03 0.00 -0.00 -0.01 0.00 0.05 0.10 -0.05 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 0.04 -0.04 -0.00 -0.59 0.69 0.03 0.00 -0.00 0.00 -0.07 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 -0.02 0.04 0.07 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 0.04 0.04 0.07 0.06 0.62 -0.33 -0.58 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.06 -0.04 0.00 -0.00 -0.00 -0.05 0.00 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.02 0.00 0.24 -0.28 -0.02 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.00 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 0.02 0.04 -0.02 -0.04 -0.02 -0.06 -0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.08 0.02 0.00 -0.00 -0.00 -0.04 0.04 0.00 -0.06 -0.00 -0.01 0.97 0.05 0.16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.07 0.02 0.05 -0.01 0.00 0.00 0.01 -0.03 -0.00 -0.01 0.01 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.05 -0.03 0.07 -0.04 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.23 -0.47 0.20 -0.04 0.00 0.01 0.71 -0.07 -0.14 0.03 0.04 0.04 -0.04 0.08 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.05 0.01 -0.03 0.02 -0.34 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.05 0.03 0.05 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.06 0.01 -0.02 -0.04 0.02 0.32 0.63 -0.27 -0.03 -0.00 0.01 0.60 -0.06 -0.12 -0.04 -0.05 -0.06 -0.05 0.13 -0.02 -0.00 0.00 0.00 0.06 -0.06 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.29 0.07 0.00 0.01 -0.00 -0.05 -0.10 0.04 0.02 -0.05 0.01 -0.06 -0.01 0.02 0.01 0.01 0.01 -0.23 0.78 -0.16 0.00 -0.00 -0.00 -0.05 0.05 0.00 -0.00 -0.00 -0.00 0.05 0.00 0.01 0.00 0.02 -0.00 -0.02 0.01 -0.04 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 0.02 -0.01 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 0.04 -0.14 -0.35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.86 -0.22 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.06 0.22 -0.04 0.00 -0.00 0.00 -0.04 0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.07 -0.03 0.12 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.02 -0.01 0.13 0.00 0.00 -0.01 -0.00 0.01 0.13 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.23 0.04 0.11 0.01 -0.06 -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 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.05 0.01 0.01 0.01 -0.01 -0.10 -0.21 0.08 -0.02 0.01 0.00 0.25 -0.03 -0.05 0.02 0.02 0.03 0.05 -0.18 0.04 0.00 -0.00 -0.00 -0.04 0.05 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.06 0.12 -0.05 0.11 -0.06 0.88 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.05 0.13 -0.00 0.00 0.00 0.00 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 0.02 0.01 -0.01 -0.00 0.01 0.00 0.15 -0.04 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.02 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 -0.11 0.38 -0.08 -0.00 0.00 -0.00 0.05 -0.05 -0.00 -0.00 -0.00 -0.00 0.08 0.01 0.02 -0.00 -0.01 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.01 0.01 0.03 -0.01 -0.03 -0.36 -0.06 -0.19 -0.09 0.28 0.73 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.11 -0.02 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.01 -0.00 -0.00 0.10 0.01 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.03 0.02 -0.02 -0.51 -0.02 -0.09 0.05 -0.04 -0.01 -0.04 0.67 0.10 0.30 -0.06 0.13 0.33 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 -0.21 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.06 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.03 0.04 0.77 0.07 0.30 -0.14 -0.02 -0.01 -0.02 0.40 0.06 0.18 -0.03 0.07 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.09 -0.03 -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 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.04 0.01 -0.04 -0.32 0.20 0.86 -0.32 0.00 0.00 0.00 -0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.31 0.09 -0.34 0.00 -0.00 0.00 -0.02 -0.03 -0.04 0.02 0.06 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.36 0.44 0.67 0.00 -0.00 0.00 -0.02 -0.00 0.02 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.57 -0.16 0.63 0.00 0.00 -0.00 -0.01 -0.02 -0.02 0.02 0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.19 0.23 0.34 0.00 -0.00 -0.00 0.04 0.01 -0.04 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.00 0.09 -0.18 0.04 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 0.82 0.53 0.02 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.12 -0.03 0.13 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.04 0.05 0.07 -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 0.00 -0.00 0.01 -0.06 0.01 -0.10 0.03 -0.05 0.02 -0.44 0.83 -0.20 -0.00 -0.02 -0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.01 0.03 -0.02 -0.13 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 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 -0.03 0.02 -0.05 0.47 -0.11 0.85 0.00 -0.01 0.00 -0.05 0.09 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 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 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 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 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3718.79434 4339.76066 5431.88215 0.98579 -0.16773 0.00877 0.16762 0.98578 0.01195 -0.01065 -0.01031 0.99989 asymmetric 1 0.02329 0.01996 0.01595 0.48530 0.41586 0.33225 637064.1 34.21 55.18 70.54 72.40 84.79 90.90 95.24 117.81 122.02 138.42 152.57 220.04 244.25 260.44 268.61 282.55 294.56 324.10 331.61 362.06 368.14 383.32 431.20 435.49 455.83 460.97 499.30 506.89 512.20 536.88 540.60 570.47 610.27 660.98 704.65 715.20 730.75 737.97 755.61 778.49 807.83 900.71 943.92 960.13 1038.13 1040.13 1062.84 1082.02 1113.95 1152.82 1202.40 1289.15 1310.35 1365.31 1439.07 1525.21 1564.35 1626.62 1663.64 1933.51 2339.55 2363.73 2369.91 2373.33 2413.97 2448.90 2452.29 2491.90 2578.75 3524.77 4397.21 4489.02 4555.44 4998.30 5029.56 5101.63 5116.10 5162.78 5185.35 5237.27 5294.10 5390.79 5568.94 5572.69 5578.29 5583.46 5584.76 0.242645 0.267390 0.268335 0.188396 -1012.752074 -1012.727328 -1012.726384 -1012.806323 167.790 85.883 168.245 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.838 166.013 79.922 93.205 1 0.593 1.985 6.291 2 0.594 1.982 5.343 3 0.595 1.978 4.856 4 0.595 1.977 4.805 5 0.596 1.974 4.493 6 0.597 1.972 4.355 7 0.598 1.970 4.263 8 0.600 1.962 3.845 9 0.601 1.960 3.776 10 0.603 1.952 3.530 11 0.605 1.944 3.340 12 0.619 1.899 2.635 13 0.625 1.880 2.438 14 0.630 1.866 2.318 15 0.632 1.858 2.260 16 0.636 1.845 2.167 17 0.640 1.833 2.090 18 0.650 1.803 1.916 19 0.652 1.794 1.875 20 0.664 1.760 1.719 21 0.666 1.753 1.690 22 0.672 1.735 1.619 23 0.692 1.674 1.419 24 0.694 1.669 1.402 25 0.704 1.641 1.326 26 0.706 1.635 1.308 27 0.725 1.581 1.180 28 0.729 1.571 1.156 29 0.732 1.563 1.140 30 0.745 1.527 1.067 31 0.747 1.522 1.056 32 0.763 1.478 0.976 33 0.786 1.418 0.878 34 0.817 1.340 0.768 35 0.846 1.273 0.684 36 0.853 1.256 0.665 37 0.863 1.233 0.639 38 0.868 1.221 0.627 39 0.880 1.194 0.598 40 0.896 1.159 0.563 41 0.917 1.115 0.521 0.220787e-86 -86.656026 -199.532873 0.896966e+25 24.952776 57.455890 0.195071e+11 10.290194 23.694047 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.335162e+07 6.525255 15.024954 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1282 -2.2831 4.5501 6.5543 -80.1700 -82.3845 -71.1876 -11.1424 2.4839 5.3007 -2.2560 -4.4705 6.7265 -11.1424 2.4839 5.3007 -47.1294 -29.5965 53.2017 -27.5440 7.8983 40.6237 3.2873 -8.0021 -6.8579 -9.8661 -1746.8861 -1451.5912 -780.9089 -90.9939 -23.4035 -4.4341 136.0175 11.8630 5.8567 -642.3163 -351.4563 -320.7445 -66.1119 52.5129 -48.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9947188 1.088E-9 1.336E-5 0.2426449 0.2673904 -1012.7273284 -1012.7263842 -1012.8063229 5.9504761,-7.4047394,1.4542633,-2.7533479,-2.6200993,-6.8103448 C01 [X(B1F3H18O9)] 1.8446691 1.6689252 0.6792134 1.7310777 -0.0282647 0.0364969 0.0506576 2.1343585 0.0727593 -0.0110714 0.0022726 1.9034596 -0.4458989 0.0626946 0.0336974 0.0289466 -0.9625674 -0.3260641 0.0249122 -0.311691 -0.6940571 -0.76082 -0.0465946 0.3201919 -0.0551418 -0.534065 -0.0021989 0.3138514 0.005045 -0.8664745 -0.857447 -0.0614809 -0.3575666 -0.0806326 -0.5454231 -0.0782602 -0.3090762 -0.0705751 -0.8919617 -0.9574496 0.2057396 0.1866418 0.13811 -1.3105306 0.1501936 0.2012582 0.1350469 -0.7784392 0.6100588 -0.54078 -0.1710775 -0.4858012 1.0057235 0.2863119 -0.1982183 0.3529422 0.3838516 0.8639675 0.353404 -0.2840103 0.3150383 0.4107577 -0.1260709 -0.2360414 -0.1249841 0.4184249 0.2635616 0.0203836 0.0445577 -0.0240976 0.292962 0.0333204 0.0548459 -0.0095796 0.255905 0.274564 -0.0233671 -0.0150091 -0.028232 0.2938395 -0.0156698 -0.0615286 -0.0494161 0.2428642 0.2984684 0.0609848 0.1126949 0.0636147 0.2925531 0.0945194 0.1390451 0.0936935 0.7401826 -0.69342 -0.2258369 0.1726068 -0.1935121 -0.7686938 -0.0534844 0.1839184 -0.0880529 -0.7495865 0.2349036 0.034948 0.0073986 0.0397786 0.6022327 0.2628463 -0.0091542 0.2696893 0.5208258 -0.7761193 0.1421959 0.149239 0.140711 -0.9727929 0.0203191 0.1607588 0.0134002 -0.8783495 0.4445094 0.2132989 -0.1165364 0.1776207 0.5713477 -0.2265675 -0.1123835 -0.2537499 0.37273 0.2384845 0.0388348 -0.0414881 0.0222543 0.2827303 -0.0088889 -0.0816728 0.0045063 0.3444311 0.2931354 -0.0140024 -0.0245837 -0.009517 0.2225667 0.0005506 -0.0323248 0.0164352 0.8018035 -0.7172153 0.0454636 0.1032911 0.0470732 -0.7505825 0.0832246 0.1328069 0.1168686 -1.013616 0.3754959 0.1047694 -0.3307415 0.0960619 0.344724 -0.2715457 -0.3192598 -0.2894301 0.9536966 -0.7087556 -0.004578 -0.0740811 0.0532023 -0.9502501 0.053212 -0.0757387 0.1095557 -0.7590064 0.2747136 -0.1092245 0.0538663 -0.1102566 1.0136894 -0.1851149 0.0512186 -0.1725375 0.2853687 -0.680762 -0.0771076 -0.0283498 -0.1075997 -0.6849462 0.0111208 -0.0579679 0.0368391 -0.7854028 0.263079 0.0470879 -0.0107188 0.0664236 0.2548568 0.0073387 0.0253564 -0.0316855 0.3237042 -0.7135558 -0.040807 -0.1425949 -0.0394056 -0.8397814 0.1542296 -0.111797 0.1385331 -0.5547662 0.2527963 -0.027949 0.0859235 -0.0099405 0.357082 -0.0307194 0.0366266 -0.0088337 0.2205989 0.5372617 -0.1233016 0.2246909 -0.0975287 0.3672121 -0.075618 0.230785 -0.0741773 0.3645199 -0.6788936 0.0044246 -0.0218324 -0.0027228 -0.8917258 0.1206036 -0.0091341 0.1093056 -0.6660621 0.5697163 0.0058529 -0.0210686 0.0290754 0.2664409 -0.0346756 0.007809 -0.0401856 0.3156642 0.2997558 0.0530599 -0.0053294 0.027868 0.3266159 0.0490075 -0.0548408 0.0510089 0.5138667 -0.7857995 0.0017023 0.0903744 0.0170213 -0.7324166 0.0864026 0.0884275 0.1082583 -0.9048639 0.270262 -0.1006366 0.0741731 -0.0484624 0.6348448 -0.0936849 0.0532172 -0.0695043 0.3041468 0.6803251 0.0290861 -0.0508565 -0.0206069 0.2692378 0.0426031 -0.0246276 0.0310017 0.2765415 91.08268|-0.3722956|94.9975703|-3.5319381|-1.4681015|93.8506059 0.000012637 -0.000001343 -0.000048076 -0.000009390 0.000025030 0.000025492 0.000001930 -0.000003502 -0.000006040 -0.000011805 -0.000004159 -0.000006432 0.000021845 -0.000021626 0.000021057 0.000006922 -0.000011997 -0.000001210 -0.000029909 -0.000004749 -0.000000599 0.000001828 -0.000009196 0.000000489 -0.000011310 -0.000002733 0.000002990 0.000005290 0.000004136 0.000021694 0.000027862 0.000004800 0.000010032 -0.000016357 -0.000006355 -0.000017493 -0.000003175 0.000004199 -0.000002185 0.000002841 0.000015050 -0.000004873 -0.000007707 -0.000003278 -0.000000428 0.000003058 -0.000008821 0.000003221 0.000027049 0.000012868 0.000006063 -0.000006767 -0.000007199 -0.000002791 0.000019122 0.000021111 -0.000002312 -0.000010561 -0.000004076 -0.000002948 -0.000002196 -0.000010320 0.000008078 -0.000001816 0.000003039 -0.000008686 0.000010885 0.000008184 -0.000002963 -0.000009077 -0.000010299 0.000005854 -0.000014114 -0.000007667 0.000007625 0.000006701 -0.000023616 -0.000002257 -0.000005496 0.000018528 -0.000018535 0.000000072 0.000024469 0.000025116 0.000002869 -0.000010480 0.000000714 -0.000000354 0.000028474 -0.000017512 -0.000010880 -0.000018469 0.000006916 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3188673183 31 31 31 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) -0.0327242904 0.000000 1.366740 0.000000 1.399587 2.315978 0.000000 1.435727 2.294096 2.316795 0.000000 1.513651 2.354673 2.341211 2.371233 0.000000 2.203498 3.253290 2.493442 2.947361 1.041219 0.000000 2.119259 2.790891 3.196981 2.475605 1.001895 1.661831 0.000000 5.574588 6.897701 4.850281 5.623102 5.290968 4.404039 5.733300 0.000000 5.777235 6.757440 6.494462 5.034285 5.064618 4.902940 4.366551 5.952241 0.000000 2.885277 3.851125 3.078494 1.706599 3.739734 3.950724 3.855129 5.083038 5.013124 0.000000 3.499432 4.000645 4.678954 3.292750 2.625308 3.088495 1.626551 6.596659 3.410690 4.431567 0.000000 3.883303 4.616902 4.917745 3.431104 3.060213 3.279541 2.158449 6.135830 2.441367 4.210246 0.981877 0.000000 3.550842 4.676081 3.438663 4.129901 2.507718 1.471770 2.929434 3.407457 4.926979 4.712515 4.010415 3.935965 0.000000 4.168062 5.259225 4.280030 4.580515 2.939966 2.023135 3.051029 3.757457 4.342745 5.151436 3.760916 3.575349 0.981870 0.000000 3.641902 3.917976 4.943822 3.234800 3.117954 3.771513 2.172314 7.278534 3.805801 4.403647 0.962603 1.561230 4.837013 4.671239 0.000000 3.824998 5.076867 3.466960 4.212786 3.094386 2.096925 3.544480 2.442176 4.961643 4.435601 4.571082 4.340064 0.978301 1.572106 5.345729 0.000000 4.898332 5.918121 5.594537 4.275399 4.130322 3.940798 3.480547 5.325350 0.962302 4.406797 2.737204 1.775056 4.014753 3.486325 3.273493 4.099014 0.000000 4.648707 5.800140 5.150166 3.935845 4.086380 3.800647 3.631536 4.554442 1.575047 3.747192 3.268219 2.369862 3.789151 3.431532 3.762798 3.648798 1.004026 0.000000 4.677483 6.019943 4.059615 4.676871 4.419381 3.587804 4.837047 0.962054 5.282764 4.206618 5.709834 5.272644 2.777371 3.186413 6.358979 1.807861 4.588858 3.809288 0.000000 4.289679 5.595295 3.481742 4.286561 4.351458 3.657331 4.884610 1.581254 5.789925 3.700048 5.900551 5.548631 3.175647 3.783590 6.446485 2.282798 5.065996 4.238609 0.998383 0.000000 3.751960 4.782390 3.709747 2.665079 4.508981 4.548043 4.637509 4.771289 5.128926 0.978890 5.142986 4.774023 5.061485 5.475360 5.171421 4.608953 4.618655 3.812406 3.987505 3.460633 0.000000 4.408314 5.271503 4.429036 3.210444 5.292447 5.430950 5.364232 5.620067 5.643442 1.561387 5.740577 5.377718 6.011531 6.407335 5.631705 5.570776 5.245082 4.475635 4.885011 4.330235 0.962086 0.000000 5.341763 6.342130 5.760107 5.467185 4.019500 3.387490 3.678826 4.884350 3.408567 5.998049 3.604743 3.208165 2.740919 1.773222 4.541087 3.167504 2.793911 3.156097 4.382091 5.121092 6.288013 7.138598 0.000000 5.667235 6.510259 6.220438 5.881665 4.242761 3.754347 3.802252 5.789632 3.818331 6.610345 3.561659 3.337177 3.310161 2.382852 4.488942 3.913404 3.275497 3.837288 5.276832 5.973229 6.994090 7.822917 0.961988 0.000000 5.162689 6.185205 5.703750 5.040811 3.972012 3.484647 3.473820 4.986642 2.438172 5.464958 3.107056 2.503790 3.103766 2.255408 3.973960 3.409046 1.837437 2.318146 4.388572 5.072662 5.733774 6.523657 0.977291 1.552843 0.000000 3.829825 4.964463 2.808287 3.776109 4.457861 4.086291 5.095976 3.165586 6.616654 3.044164 6.240393 6.033065 4.147879 4.908123 6.586974 3.474231 5.878757 5.048985 2.636684 1.652231 2.842629 3.559357 6.324085 7.095543 6.182808 0.000000 3.775870 4.900789 3.028959 3.365706 4.527201 4.296632 5.020926 3.644099 6.209543 2.279703 5.988958 5.722481 4.525362 5.183970 6.230382 3.891289 5.541995 4.679238 3.013958 2.142248 1.927487 2.594673 6.421346 7.193991 6.132444 0.972912 0.000000 3.054953 4.113069 1.894008 3.270157 3.789409 3.527649 4.529886 3.672939 6.703047 2.967304 5.823472 5.763964 3.831090 4.680057 6.150727 3.351918 5.888547 5.169118 3.040464 2.151453 3.079084 3.817036 6.194723 6.876089 6.103410 0.970599 1.530423 0.000000 4.689916 5.974190 4.793276 3.919495 4.496478 4.087151 4.367483 3.513792 3.043394 3.131567 4.479714 3.721169 3.923730 3.876365 4.905700 3.403566 2.618362 1.614797 2.813978 3.095093 2.832437 3.540561 4.161381 5.002357 3.548669 3.876539 3.456131 4.246858 0.000000 4.308627 5.547925 4.382840 3.372641 4.432246 4.179029 4.373191 3.846113 3.631603 2.284903 4.599721 3.947076 4.277379 4.409733 4.875828 3.758115 3.187121 2.230891 3.083997 3.046382 1.876705 2.568149 4.896634 5.691649 4.281041 3.396696 2.786480 3.770295 0.974419 0.000000 4.654869 6.003123 4.516886 4.144134 4.399295 3.802909 4.453463 2.542424 3.701291 3.439063 4.842561 4.175060 3.373680 3.426534 5.384154 2.686268 3.157343 2.221207 1.861769 2.276572 3.134701 3.955243 3.999042 4.907647 3.598099 3.363247 3.169472 3.784416 0.976433 1.548696 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.577,1.4805,-.2502;2.2324,2.6796,-.2248;2.2252,.5015,-1.0119;1.3863,1.0003,1.0893;.2013,1.6676,-.8531;-.2123,.8727,-1.3836;-.4756,2.0051,-.1961;-.3954,-3.5118,-1.7542;-3.3705,-.2117,2.2064;1.6188,-.5205,1.828;-1.5902,2.3983,.9214;-1.9906,1.5768,1.2805;-.9685,-.1703,-2.0952;-1.9238,-.0818,-1.8862;-1.1945,2.8634,1.6655;-.7224,-1.0958,-1.8953;-2.7466,-.014,1.501;-2.1019,-.783,1.4682;-.2448,-2.7121,-1.2412;.7365,-2.6454,-1.0697;1.5999,-1.4693,2.0683;2.0651,-1.5584,2.9057;-3.5244,.1936,-1.1745;-3.9632,1.0303,-1.3553;-3.41,.1458,-.2051;2.2683,-2.2723,-.5754;2.2318,-2.1821,.3927;2.4619,-1.3735,-.8861;-1.0836,-2.0313,1.3572;-.1942,-1.9082,1.7358;-.931,-2.3767,.4567; 0.4853028 0.4158619 0.3322497 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= 394 RedAO= T EigKep= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471879638 -1012.99471880 1 1.009877783375e+03 -4.574709394738e+03 1.465550749539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT91.300S Fri Sep 30 00:25:33 2022 -24.65345 -24.64907 -24.63101 -19.16715 -19.16327 -19.15780 -19.15492 -19.14954 -19.14269 -19.13357 -19.13319 -19.13053 -6.86691 -1.20415 -1.16415 -1.15430 -1.06965 -1.05418 -1.05054 -1.04305 -1.03888 -1.03233 -1.02161 -1.01679 -1.01343 -0.59901 -0.59050 -0.57809 -0.57495 -0.56775 -0.56587 -0.55586 -0.54952 -0.54556 -0.54278 -0.52811 -0.50735 -0.49770 -0.46221 -0.45325 -0.44715 -0.43148 -0.42795 -0.42193 -0.41408 -0.41035 -0.40375 -0.39590 -0.39249 -0.38801 -0.37687 -0.36829 -0.36663 -0.35721 -0.35635 -0.34936 -0.34712 -0.34040 -0.33467 -0.33065 -0.32755 -0.02325 0.00112 0.01218 0.02448 0.03352 0.04493 0.06334 0.06563 0.07996 0.08277 0.09576 0.10102 0.11002 0.11557 0.11896 0.12230 0.13210 0.13638 0.14248 0.14793 0.15752 0.16185 0.16613 0.17262 0.18386 0.18752 0.19027 0.19621 0.19983 0.20361 0.20626 0.21050 0.21866 0.22761 0.23006 0.24052 0.24289 0.24613 0.25061 0.25249 0.25886 0.26390 0.26783 0.27024 0.27379 0.27546 0.27830 0.28123 0.29017 0.29103 0.29948 0.30438 0.31334 0.31539 0.32944 0.33997 0.34966 0.35963 0.36404 0.37095 0.37918 0.38722 0.39168 0.40299 0.41417 0.41816 0.43460 0.43665 0.45457 0.45932 0.47901 0.49157 0.50453 0.50680 0.51501 0.53099 0.53610 0.54015 0.54907 0.55546 0.56254 0.57254 0.57396 0.58580 0.60027 0.60399 0.60901 0.61332 0.62340 0.63721 0.64150 0.65805 0.66303 0.68652 0.70340 0.77904 0.92120 0.93146 0.93846 0.94919 0.95465 0.96802 0.97714 0.98675 1.00227 1.00652 1.01137 1.01702 1.02799 1.03875 1.04529 1.05247 1.05758 1.06078 1.06791 1.07433 1.08729 1.08984 1.09585 1.10601 1.11105 1.11945 1.13077 1.14197 1.17269 1.23715 1.25454 1.26314 1.27360 1.27837 1.28494 1.29787 1.30343 1.30566 1.30872 1.31735 1.33091 1.33707 1.34005 1.34563 1.36108 1.38471 1.39054 1.39354 1.40377 1.40912 1.41897 1.42269 1.43028 1.44281 1.44587 1.45638 1.46862 1.47358 1.48385 1.49098 1.49968 1.52097 1.52947 1.55202 1.56062 1.56637 1.58511 1.58699 1.59622 1.61598 1.63505 1.64831 1.66533 1.68141 1.68752 1.70509 1.72358 1.73251 1.75147 1.76290 1.78330 1.80031 1.81469 1.82888 1.88513 1.99414 1.99734 2.00595 2.01417 2.01659 2.02633 2.03562 2.08538 2.10255 2.17449 2.20143 2.21347 2.22266 2.26220 2.27489 2.28455 2.28782 2.31040 2.32807 2.34399 2.36078 2.37957 2.38326 2.40358 2.43859 2.49527 2.50235 2.53254 2.53572 2.57021 2.59791 2.62913 2.65768 2.68004 2.69042 2.70604 2.71488 2.74977 2.79832 2.80096 2.81943 2.86468 2.88395 3.04803 3.05836 3.07143 3.08464 3.10114 3.10512 3.11529 3.12099 3.12598 3.13442 3.14070 3.16607 3.17445 3.17556 3.18782 3.21389 3.22928 3.26938 3.28384 3.29010 3.29797 3.29850 3.31077 3.31774 3.33953 3.35023 3.46230 3.64829 3.66460 3.69053 3.69752 3.70577 3.71609 3.73478 3.75262 3.76770 3.79499 3.80323 3.81763 3.82459 3.83241 3.83743 3.87277 3.87823 3.89092 3.89273 3.89635 3.90256 3.92370 3.92545 3.92757 3.94451 3.96646 4.00000 4.09005 4.25024 4.26310 4.38910 4.65666 4.67212 4.97116 4.98619 4.99203 4.99605 5.00252 5.01656 5.01729 5.02480 5.09551 5.35044 5.36844 5.37808 5.39038 5.39716 5.44391 5.45320 5.49728 5.54545 5.63075 5.64747 5.65214 5.65929 5.66238 5.68295 5.69104 5.73787 5.78739 6.32249 6.32794 6.36832 6.41164 6.41756 6.47966 6.49893 6.63738 6.67451 14.55932 49.86510 49.86801 49.88821 49.89888 49.90564 49.91788 49.92432 49.94509 49.95669 66.83263 66.84725 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.952785 -0.290869 -0.440601 -0.418947 -0.871595 0.556632 0.502843 0.310060 0.300728 0.310068 -0.656770 0.385988 -0.738018 0.407581 0.279283 0.393742 -0.751707 0.424871 -0.778287 0.415312 -0.696681 0.310851 -0.620740 0.257513 0.358224 -0.590772 0.324007 0.308001 -0.679418 0.377013 0.358904 -0.00000 -4.1282 -2.2831 4.5501 6.5543 -80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007 -2.2560 -4.4705 6.7265 -11.1424 2.4839 5.3007 -47.1294 -29.5965 53.2018 -27.5440 7.8983 40.6237 3.2873 -8.0021 -6.8579 -9.8661 -1746.8862 -1451.5912 -780.9088 -90.9938 -23.4035 -4.4341 136.0175 11.8630 5.8567 -642.3163 -351.4563 -320.7445 -66.1119 52.5129 -48.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947188 RMSD=1.331e-09 Dipole=1.8446686,1.6689251,0.6792136 Quadrupole=5.9504764,-7.4047405,1.4542641,-2.753348,-2.6200991,-6.8103432 PG=C01 [X(B1F3H18O9)] 0 -0.2862839451 -2.0231865763 -0.7779291732 0 -0.1387480195 -3.1106122923 -1.5926172404 0 -1.3485139354 -2.1379382558 0.1261404662 0 0.933337544 -1.7826969772 -0.0595975485 0 -0.554723745 -0.793114578 -1.6181690785 0 -1.1485666615 -0.0418484319 -1.2094054592 0 0.2782377458 -0.3800173678 -1.9914240127 0 -2.3881703197 1.9523907167 2.5164434036 0 2.6818506505 2.9222427459 -0.4472449125 0 1.2760202218 -1.4430685484 1.5773818521 0 1.6497424913 0.3632689606 -2.4520429023 0 1.8997608766 1.0279128557 -1.7739414094 0 -1.9007939043 1.1393088944 -0.7564945468 0 -1.4947019426 1.9500008967 -1.1332401815 0 2.3825007413 -0.2575968201 -2.5168173682 0 -1.9518757734 1.2750615582 0.2109946802 0 1.9252667402 2.3430881753 -0.5820992941 0 1.6060116981 2.0754746675 0.3314256688 0 -1.7583429164 1.4394432891 2.0009346004 0 -1.772585179 0.5051324843 2.3525434386 0 1.3106960372 -1.0612639723 2.4780747791 0 2.0028786387 -1.527557247 2.9566813383 0 -0.4412410879 3.2215407293 -1.7795543225 0 -0.3526977896 3.2951276804 -2.7346279837 0 0.4548384351 3.043955239 -1.4322761504 0 -1.521186727 -1.0850836683 2.723861783 0 -0.5678816532 -1.1820560879 2.8922743861 0 -1.6681097252 -1.5984185382 1.9133286804 0 1.0379052415 1.6723052217 1.7882300182 0 1.2519359556 0.7783740721 2.1116042238 0 0.0729578615 1.7617088698 1.9078328732 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3188673183 31 31 31 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) -0.0327242904 0.000000 1.366740 0.000000 1.399587 2.315978 0.000000 1.435727 2.294096 2.316795 0.000000 1.513651 2.354673 2.341211 2.371233 0.000000 2.203498 3.253290 2.493442 2.947361 1.041219 0.000000 2.119259 2.790891 3.196981 2.475605 1.001895 1.661831 0.000000 5.574588 6.897701 4.850281 5.623102 5.290968 4.404039 5.733300 0.000000 5.777235 6.757440 6.494462 5.034285 5.064618 4.902940 4.366551 5.952241 0.000000 2.885277 3.851125 3.078494 1.706599 3.739734 3.950724 3.855129 5.083038 5.013124 0.000000 3.499432 4.000645 4.678954 3.292750 2.625308 3.088495 1.626551 6.596659 3.410690 4.431567 0.000000 3.883303 4.616902 4.917745 3.431104 3.060213 3.279541 2.158449 6.135830 2.441367 4.210246 0.981877 0.000000 3.550842 4.676081 3.438663 4.129901 2.507718 1.471770 2.929434 3.407457 4.926979 4.712515 4.010415 3.935965 0.000000 4.168062 5.259225 4.280030 4.580515 2.939966 2.023135 3.051029 3.757457 4.342745 5.151436 3.760916 3.575349 0.981870 0.000000 3.641902 3.917976 4.943822 3.234800 3.117954 3.771513 2.172314 7.278534 3.805801 4.403647 0.962603 1.561230 4.837013 4.671239 0.000000 3.824998 5.076867 3.466960 4.212786 3.094386 2.096925 3.544480 2.442176 4.961643 4.435601 4.571082 4.340064 0.978301 1.572106 5.345729 0.000000 4.898332 5.918121 5.594537 4.275399 4.130322 3.940798 3.480547 5.325350 0.962302 4.406797 2.737204 1.775056 4.014753 3.486325 3.273493 4.099014 0.000000 4.648707 5.800140 5.150166 3.935845 4.086380 3.800647 3.631536 4.554442 1.575047 3.747192 3.268219 2.369862 3.789151 3.431532 3.762798 3.648798 1.004026 0.000000 4.677483 6.019943 4.059615 4.676871 4.419381 3.587804 4.837047 0.962054 5.282764 4.206618 5.709834 5.272644 2.777371 3.186413 6.358979 1.807861 4.588858 3.809288 0.000000 4.289679 5.595295 3.481742 4.286561 4.351458 3.657331 4.884610 1.581254 5.789925 3.700048 5.900551 5.548631 3.175647 3.783590 6.446485 2.282798 5.065996 4.238609 0.998383 0.000000 3.751960 4.782390 3.709747 2.665079 4.508981 4.548043 4.637509 4.771289 5.128926 0.978890 5.142986 4.774023 5.061485 5.475360 5.171421 4.608953 4.618655 3.812406 3.987505 3.460633 0.000000 4.408314 5.271503 4.429036 3.210444 5.292447 5.430950 5.364232 5.620067 5.643442 1.561387 5.740577 5.377718 6.011531 6.407335 5.631705 5.570776 5.245082 4.475635 4.885011 4.330235 0.962086 0.000000 5.341763 6.342130 5.760107 5.467185 4.019500 3.387490 3.678826 4.884350 3.408567 5.998049 3.604743 3.208165 2.740919 1.773222 4.541087 3.167504 2.793911 3.156097 4.382091 5.121092 6.288013 7.138598 0.000000 5.667235 6.510259 6.220438 5.881665 4.242761 3.754347 3.802252 5.789632 3.818331 6.610345 3.561659 3.337177 3.310161 2.382852 4.488942 3.913404 3.275497 3.837288 5.276832 5.973229 6.994090 7.822917 0.961988 0.000000 5.162689 6.185205 5.703750 5.040811 3.972012 3.484647 3.473820 4.986642 2.438172 5.464958 3.107056 2.503790 3.103766 2.255408 3.973960 3.409046 1.837437 2.318146 4.388572 5.072662 5.733774 6.523657 0.977291 1.552843 0.000000 3.829825 4.964463 2.808287 3.776109 4.457861 4.086291 5.095976 3.165586 6.616654 3.044164 6.240393 6.033065 4.147879 4.908123 6.586974 3.474231 5.878757 5.048985 2.636684 1.652231 2.842629 3.559357 6.324085 7.095543 6.182808 0.000000 3.775870 4.900789 3.028959 3.365706 4.527201 4.296632 5.020926 3.644099 6.209543 2.279703 5.988958 5.722481 4.525362 5.183970 6.230382 3.891289 5.541995 4.679238 3.013958 2.142248 1.927487 2.594673 6.421346 7.193991 6.132444 0.972912 0.000000 3.054953 4.113069 1.894008 3.270157 3.789409 3.527649 4.529886 3.672939 6.703047 2.967304 5.823472 5.763964 3.831090 4.680057 6.150727 3.351918 5.888547 5.169118 3.040464 2.151453 3.079084 3.817036 6.194723 6.876089 6.103410 0.970599 1.530423 0.000000 4.689916 5.974190 4.793276 3.919495 4.496478 4.087151 4.367483 3.513792 3.043394 3.131567 4.479714 3.721169 3.923730 3.876365 4.905700 3.403566 2.618362 1.614797 2.813978 3.095093 2.832437 3.540561 4.161381 5.002357 3.548669 3.876539 3.456131 4.246858 0.000000 4.308627 5.547925 4.382840 3.372641 4.432246 4.179029 4.373191 3.846113 3.631603 2.284903 4.599721 3.947076 4.277379 4.409733 4.875828 3.758115 3.187121 2.230891 3.083997 3.046382 1.876705 2.568149 4.896634 5.691649 4.281041 3.396696 2.786480 3.770295 0.974419 0.000000 4.654869 6.003123 4.516886 4.144134 4.399295 3.802909 4.453463 2.542424 3.701291 3.439063 4.842561 4.175060 3.373680 3.426534 5.384154 2.686268 3.157343 2.221207 1.861769 2.276572 3.134701 3.955243 3.999042 4.907647 3.598099 3.363247 3.169472 3.784416 0.976433 1.548696 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.577,1.4805,-.2502;2.2324,2.6796,-.2248;2.2252,.5015,-1.0119;1.3863,1.0003,1.0893;.2013,1.6676,-.8531;-.2123,.8727,-1.3836;-.4756,2.0051,-.1961;-.3954,-3.5118,-1.7542;-3.3705,-.2117,2.2064;1.6188,-.5205,1.828;-1.5902,2.3983,.9214;-1.9906,1.5768,1.2805;-.9685,-.1703,-2.0952;-1.9238,-.0818,-1.8862;-1.1945,2.8634,1.6655;-.7224,-1.0958,-1.8953;-2.7466,-.014,1.501;-2.1019,-.783,1.4682;-.2448,-2.7121,-1.2412;.7365,-2.6454,-1.0697;1.5999,-1.4693,2.0683;2.0651,-1.5584,2.9057;-3.5244,.1936,-1.1745;-3.9632,1.0303,-1.3553;-3.41,.1458,-.2051;2.2683,-2.2723,-.5754;2.2318,-2.1821,.3927;2.4619,-1.3735,-.8861;-1.0836,-2.0313,1.3572;-.1942,-1.9082,1.7358;-.931,-2.3767,.4567; 0.4853028 0.4158619 0.3322497 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= 394 RedAO= T EigKep= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471879638 -1012.99471880 1 1.009877783375e+03 -4.574709394738e+03 1.465550749539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.5433 164.36 0.0149 0.000 60 62 -0.12730 61 62 0.66218 -1012.71750756 2 Singlet-A 7.6221 162.66 0.0108 0.000 59 62 0.42143 60 62 0.51874 60 63 -0.12452 61 62 0.15172 3 Singlet-A 7.6855 161.32 0.0550 0.000 59 62 0.53154 60 62 -0.40481 60 63 0.15512 4 Singlet-A 7.8262 158.42 0.0263 0.000 58 62 0.63900 58 63 0.15130 61 62 0.11956 5 Singlet-A 7.9427 156.10 0.0349 0.000 56 62 0.60034 56 63 0.18525 56 64 0.10191 57 62 0.25501 6 Singlet-A 8.0474 154.07 0.0410 0.000 56 62 -0.24542 57 62 0.60251 57 63 -0.10988 57 64 -0.20332 7 Singlet-A 8.1211 152.67 0.0452 0.000 54 63 -0.22658 55 62 0.63149 55 63 -0.11240 8 Singlet-A 8.1273 152.55 0.0674 0.000 54 62 0.62410 55 63 -0.23068 9 Singlet-A 8.3080 149.23 0.0009 0.000 58 62 0.10477 59 63 -0.16997 60 63 -0.13743 61 63 0.63706 10 Singlet-A 8.3509 148.47 0.0117 0.000 59 63 0.23448 60 62 0.17955 60 63 0.59810 61 63 0.18017 11 Singlet-A 8.4176 147.29 0.0005 0.000 58 62 0.11037 59 63 0.60787 60 62 -0.10554 60 63 -0.25380 12 Singlet-A 8.4844 146.13 0.0108 0.000 53 62 0.23301 61 62 0.10963 61 64 0.61253 13 Singlet-A 8.5650 144.76 0.0062 0.000 53 62 0.41662 58 62 0.13486 58 63 -0.37236 58 66 0.14728 60 64 -0.23501 61 64 -0.10654 14 Singlet-A 8.5783 144.53 0.0475 0.000 53 62 0.12123 58 63 -0.19441 60 64 0.60518 60 65 -0.15486 15 Singlet-A 8.6407 143.49 0.0060 0.000 53 62 0.41074 58 62 -0.10114 58 63 0.35777 58 66 -0.12501 59 64 0.24091 61 64 -0.22366 16 Singlet-A 8.6944 142.60 0.0111 0.000 57 62 0.13859 57 63 0.25036 57 64 0.26528 57 65 -0.11011 58 63 -0.17944 58 64 0.12966 59 64 0.43509 61 64 0.12803 17 Singlet-A 8.7041 142.44 0.0013 0.000 52 62 0.58188 53 62 0.14608 57 63 0.10281 57 64 0.12459 59 64 -0.27179 18 Singlet-A 8.7181 142.21 0.0322 0.000 52 62 0.31404 57 62 -0.15353 57 63 -0.26420 57 64 -0.29093 57 65 0.12871 58 63 -0.11293 59 64 0.37510 19 Singlet-A 8.8353 140.33 0.0035 0.000 51 62 -0.15757 53 62 0.10018 56 62 -0.20509 56 63 0.49343 56 64 0.19621 56 65 0.12940 57 63 0.12691 58 63 0.10154 58 64 0.20065 58 66 0.10943 20 Singlet-A 8.8448 140.18 0.0041 0.000 51 62 0.59247 53 62 0.10401 54 63 -0.12948 55 63 -0.16264 56 63 0.12477 PT6408.700S Fri Sep 30 00:38:55 2022 -24.65345 -24.64907 -24.63101 -19.16715 -19.16327 -19.15780 -19.15492 -19.14954 -19.14269 -19.13357 -19.13319 -19.13053 -6.86691 -1.20415 -1.16415 -1.15430 -1.06965 -1.05418 -1.05054 -1.04305 -1.03888 -1.03233 -1.02161 -1.01679 -1.01343 -0.59901 -0.59050 -0.57809 -0.57495 -0.56775 -0.56587 -0.55586 -0.54952 -0.54556 -0.54278 -0.52811 -0.50735 -0.49770 -0.46221 -0.45325 -0.44715 -0.43148 -0.42795 -0.42193 -0.41408 -0.41035 -0.40375 -0.39590 -0.39249 -0.38801 -0.37687 -0.36829 -0.36663 -0.35721 -0.35635 -0.34936 -0.34712 -0.34040 -0.33467 -0.33065 -0.32755 -0.02325 0.00112 0.01218 0.02448 0.03352 0.04493 0.06334 0.06563 0.07996 0.08277 0.09576 0.10102 0.11002 0.11557 0.11896 0.12230 0.13210 0.13638 0.14248 0.14793 0.15752 0.16185 0.16613 0.17262 0.18386 0.18752 0.19027 0.19621 0.19983 0.20361 0.20626 0.21050 0.21866 0.22761 0.23006 0.24052 0.24289 0.24613 0.25061 0.25249 0.25886 0.26390 0.26783 0.27024 0.27379 0.27546 0.27830 0.28123 0.29017 0.29103 0.29948 0.30438 0.31334 0.31539 0.32944 0.33997 0.34966 0.35963 0.36404 0.37095 0.37918 0.38722 0.39168 0.40299 0.41417 0.41816 0.43460 0.43665 0.45457 0.45932 0.47901 0.49157 0.50453 0.50680 0.51501 0.53099 0.53610 0.54015 0.54907 0.55546 0.56254 0.57254 0.57396 0.58580 0.60027 0.60399 0.60901 0.61332 0.62340 0.63721 0.64150 0.65805 0.66303 0.68652 0.70340 0.77904 0.92120 0.93146 0.93846 0.94919 0.95465 0.96802 0.97714 0.98675 1.00227 1.00652 1.01137 1.01702 1.02799 1.03875 1.04529 1.05247 1.05758 1.06078 1.06791 1.07433 1.08729 1.08984 1.09585 1.10601 1.11105 1.11945 1.13077 1.14197 1.17269 1.23715 1.25454 1.26314 1.27360 1.27837 1.28494 1.29787 1.30343 1.30566 1.30872 1.31735 1.33091 1.33707 1.34005 1.34563 1.36108 1.38471 1.39054 1.39354 1.40377 1.40912 1.41897 1.42269 1.43028 1.44281 1.44587 1.45638 1.46862 1.47358 1.48385 1.49098 1.49968 1.52097 1.52947 1.55202 1.56062 1.56637 1.58511 1.58699 1.59622 1.61598 1.63505 1.64831 1.66533 1.68141 1.68752 1.70509 1.72358 1.73251 1.75147 1.76290 1.78330 1.80031 1.81469 1.82888 1.88513 1.99414 1.99734 2.00595 2.01417 2.01659 2.02633 2.03562 2.08538 2.10255 2.17449 2.20143 2.21347 2.22266 2.26220 2.27489 2.28455 2.28782 2.31040 2.32807 2.34399 2.36078 2.37957 2.38326 2.40358 2.43859 2.49527 2.50235 2.53254 2.53572 2.57021 2.59791 2.62913 2.65768 2.68004 2.69042 2.70604 2.71488 2.74977 2.79832 2.80096 2.81943 2.86468 2.88395 3.04803 3.05836 3.07143 3.08464 3.10114 3.10512 3.11529 3.12099 3.12598 3.13442 3.14070 3.16607 3.17445 3.17556 3.18782 3.21389 3.22928 3.26938 3.28384 3.29010 3.29797 3.29850 3.31077 3.31774 3.33953 3.35023 3.46230 3.64829 3.66460 3.69053 3.69752 3.70577 3.71609 3.73478 3.75262 3.76770 3.79499 3.80323 3.81763 3.82459 3.83241 3.83743 3.87277 3.87823 3.89092 3.89273 3.89635 3.90256 3.92370 3.92545 3.92757 3.94451 3.96646 4.00000 4.09005 4.25024 4.26310 4.38910 4.65666 4.67212 4.97116 4.98619 4.99203 4.99605 5.00252 5.01656 5.01729 5.02480 5.09551 5.35044 5.36844 5.37808 5.39038 5.39716 5.44391 5.45320 5.49728 5.54545 5.63075 5.64747 5.65214 5.65929 5.66238 5.68295 5.69104 5.73787 5.78739 6.32249 6.32794 6.36832 6.41164 6.41756 6.47966 6.49893 6.63738 6.67451 14.55932 49.86510 49.86801 49.88821 49.89888 49.90564 49.91788 49.92432 49.94509 49.95669 66.83263 66.84725 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.952785 -0.290869 -0.440601 -0.418947 -0.871595 0.556632 0.502843 0.310060 0.300728 0.310068 -0.656770 0.385988 -0.738018 0.407581 0.279283 0.393742 -0.751707 0.424871 -0.778287 0.415312 -0.696681 0.310851 -0.620740 0.257513 0.358224 -0.590772 0.324007 0.308001 -0.679418 0.377013 0.358904 -0.00000 -4.1282 -2.2831 4.5501 6.5543 -80.1701 -82.3845 -71.1876 -11.1424 2.4839 5.3007 -2.2560 -4.4705 6.7265 -11.1424 2.4839 5.3007 -47.1294 -29.5965 53.2018 -27.5440 7.8983 40.6237 3.2873 -8.0021 -6.8579 -9.8661 -1746.8862 -1451.5912 -780.9088 -90.9938 -23.4035 -4.4341 136.0175 11.8630 5.8567 -642.3163 -351.4563 -320.7445 -66.1119 52.5129 -48.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947188 RMSD=1.331e-09 PG=C01 [X(B1F3H18O9)] 0 -0.2862839451 -2.0231865763 -0.7779291732 0 -0.1387480195 -3.1106122923 -1.5926172404 0 -1.3485139354 -2.1379382558 0.1261404662 0 0.933337544 -1.7826969772 -0.0595975485 0 -0.554723745 -0.793114578 -1.6181690785 0 -1.1485666615 -0.0418484319 -1.2094054592 0 0.2782377458 -0.3800173678 -1.9914240127 0 -2.3881703197 1.9523907167 2.5164434036 0 2.6818506505 2.9222427459 -0.4472449125 0 1.2760202218 -1.4430685484 1.5773818521 0 1.6497424913 0.3632689606 -2.4520429023 0 1.8997608766 1.0279128557 -1.7739414094 0 -1.9007939043 1.1393088944 -0.7564945468 0 -1.4947019426 1.9500008967 -1.1332401815 0 2.3825007413 -0.2575968201 -2.5168173682 0 -1.9518757734 1.2750615582 0.2109946802 0 1.9252667402 2.3430881753 -0.5820992941 0 1.6060116981 2.0754746675 0.3314256688 0 -1.7583429164 1.4394432891 2.0009346004 0 -1.772585179 0.5051324843 2.3525434386 0 1.3106960372 -1.0612639723 2.4780747791 0 2.0028786387 -1.527557247 2.9566813383 0 -0.4412410879 3.2215407293 -1.7795543225 0 -0.3526977896 3.2951276804 -2.7346279837 0 0.4548384351 3.043955239 -1.4322761504 0 -1.521186727 -1.0850836683 2.723861783 0 -0.5678816532 -1.1820560879 2.8922743861 0 -1.6681097252 -1.5984185382 1.9133286804 0 1.0379052415 1.6723052217 1.7882300182 0 1.2519359556 0.7783740721 2.1116042238 0 0.0729578615 1.7617088698 1.9078328732 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2863,-2.0232,-.7779;-.1387,-3.1106,-1.5926;-1.3485,-2.1379,.1261;.9333,-1.7827,-.0596;-.5547,-.7931,-1.6182;-1.1486,-.0418,-1.2094;.2782,-.38,-1.9914;-2.3882,1.9524,2.5164;2.6819,2.9222,-.4472;1.276,-1.4431,1.5774;1.6497,.3633,-2.452;1.8998,1.0279,-1.7739;-1.9008,1.1393,-.7565;-1.4947,1.95,-1.1332;2.3825,-.2576,-2.5168;-1.9519,1.2751,.211;1.9253,2.3431,-.5821;1.606,2.0755,.3314;-1.7583,1.4394,2.0009;-1.7726,.5051,2.3525;1.3107,-1.0613,2.4781;2.0029,-1.5276,2.9567;-.4412,3.2215,-1.7796;-.3527,3.2951,-2.7346;.4548,3.044,-1.4323;-1.5212,-1.0851,2.7239;-.5679,-1.1821,2.8923;-1.6681,-1.5984,1.9133;1.0379,1.6723,1.7882;1.2519,.7784,2.1116;.073,1.7617,1.9078; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-BF3 CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1086.3188673183 31 31 31 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) -0.0327242904 0.000000 1.366740 0.000000 1.399587 2.315978 0.000000 1.435727 2.294096 2.316795 0.000000 1.513651 2.354673 2.341211 2.371233 0.000000 2.203498 3.253290 2.493442 2.947361 1.041219 0.000000 2.119259 2.790891 3.196981 2.475605 1.001895 1.661831 0.000000 5.574588 6.897701 4.850281 5.623102 5.290968 4.404039 5.733300 0.000000 5.777235 6.757440 6.494462 5.034285 5.064618 4.902940 4.366551 5.952241 0.000000 2.885277 3.851125 3.078494 1.706599 3.739734 3.950724 3.855129 5.083038 5.013124 0.000000 3.499432 4.000645 4.678954 3.292750 2.625308 3.088495 1.626551 6.596659 3.410690 4.431567 0.000000 3.883303 4.616902 4.917745 3.431104 3.060213 3.279541 2.158449 6.135830 2.441367 4.210246 0.981877 0.000000 3.550842 4.676081 3.438663 4.129901 2.507718 1.471770 2.929434 3.407457 4.926979 4.712515 4.010415 3.935965 0.000000 4.168062 5.259225 4.280030 4.580515 2.939966 2.023135 3.051029 3.757457 4.342745 5.151436 3.760916 3.575349 0.981870 0.000000 3.641902 3.917976 4.943822 3.234800 3.117954 3.771513 2.172314 7.278534 3.805801 4.403647 0.962603 1.561230 4.837013 4.671239 0.000000 3.824998 5.076867 3.466960 4.212786 3.094386 2.096925 3.544480 2.442176 4.961643 4.435601 4.571082 4.340064 0.978301 1.572106 5.345729 0.000000 4.898332 5.918121 5.594537 4.275399 4.130322 3.940798 3.480547 5.325350 0.962302 4.406797 2.737204 1.775056 4.014753 3.486325 3.273493 4.099014 0.000000 4.648707 5.800140 5.150166 3.935845 4.086380 3.800647 3.631536 4.554442 1.575047 3.747192 3.268219 2.369862 3.789151 3.431532 3.762798 3.648798 1.004026 0.000000 4.677483 6.019943 4.059615 4.676871 4.419381 3.587804 4.837047 0.962054 5.282764 4.206618 5.709834 5.272644 2.777371 3.186413 6.358979 1.807861 4.588858 3.809288 0.000000 4.289679 5.595295 3.481742 4.286561 4.351458 3.657331 4.884610 1.581254 5.789925 3.700048 5.900551 5.548631 3.175647 3.783590 6.446485 2.282798 5.065996 4.238609 0.998383 0.000000 3.751960 4.782390 3.709747 2.665079 4.508981 4.548043 4.637509 4.771289 5.128926 0.978890 5.142986 4.774023 5.061485 5.475360 5.171421 4.608953 4.618655 3.812406 3.987505 3.460633 0.000000 4.408314 5.271503 4.429036 3.210444 5.292447 5.430950 5.364232 5.620067 5.643442 1.561387 5.740577 5.377718 6.011531 6.407335 5.631705 5.570776 5.245082 4.475635 4.885011 4.330235 0.962086 0.000000 5.341763 6.342130 5.760107 5.467185 4.019500 3.387490 3.678826 4.884350 3.408567 5.998049 3.604743 3.208165 2.740919 1.773222 4.541087 3.167504 2.793911 3.156097 4.382091 5.121092 6.288013 7.138598 0.000000 5.667235 6.510259 6.220438 5.881665 4.242761 3.754347 3.802252 5.789632 3.818331 6.610345 3.561659 3.337177 3.310161 2.382852 4.488942 3.913404 3.275497 3.837288 5.276832 5.973229 6.994090 7.822917 0.961988 0.000000 5.162689 6.185205 5.703750 5.040811 3.972012 3.484647 3.473820 4.986642 2.438172 5.464958 3.107056 2.503790 3.103766 2.255408 3.973960 3.409046 1.837437 2.318146 4.388572 5.072662 5.733774 6.523657 0.977291 1.552843 0.000000 3.829825 4.964463 2.808287 3.776109 4.457861 4.086291 5.095976 3.165586 6.616654 3.044164 6.240393 6.033065 4.147879 4.908123 6.586974 3.474231 5.878757 5.048985 2.636684 1.652231 2.842629 3.559357 6.324085 7.095543 6.182808 0.000000 3.775870 4.900789 3.028959 3.365706 4.527201 4.296632 5.020926 3.644099 6.209543 2.279703 5.988958 5.722481 4.525362 5.183970 6.230382 3.891289 5.541995 4.679238 3.013958 2.142248 1.927487 2.594673 6.421346 7.193991 6.132444 0.972912 0.000000 3.054953 4.113069 1.894008 3.270157 3.789409 3.527649 4.529886 3.672939 6.703047 2.967304 5.823472 5.763964 3.831090 4.680057 6.150727 3.351918 5.888547 5.169118 3.040464 2.151453 3.079084 3.817036 6.194723 6.876089 6.103410 0.970599 1.530423 0.000000 4.689916 5.974190 4.793276 3.919495 4.496478 4.087151 4.367483 3.513792 3.043394 3.131567 4.479714 3.721169 3.923730 3.876365 4.905700 3.403566 2.618362 1.614797 2.813978 3.095093 2.832437 3.540561 4.161381 5.002357 3.548669 3.876539 3.456131 4.246858 0.000000 4.308627 5.547925 4.382840 3.372641 4.432246 4.179029 4.373191 3.846113 3.631603 2.284903 4.599721 3.947076 4.277379 4.409733 4.875828 3.758115 3.187121 2.230891 3.083997 3.046382 1.876705 2.568149 4.896634 5.691649 4.281041 3.396696 2.786480 3.770295 0.974419 0.000000 4.654869 6.003123 4.516886 4.144134 4.399295 3.802909 4.453463 2.542424 3.701291 3.439063 4.842561 4.175060 3.373680 3.426534 5.384154 2.686268 3.157343 2.221207 1.861769 2.276572 3.134701 3.955243 3.999042 4.907647 3.598099 3.363247 3.169472 3.784416 0.976433 1.548696 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.577,1.4805,-.2502;2.2324,2.6796,-.2248;2.2252,.5015,-1.0119;1.3863,1.0003,1.0893;.2013,1.6676,-.8531;-.2123,.8727,-1.3836;-.4756,2.0051,-.1961;-.3954,-3.5118,-1.7542;-3.3705,-.2117,2.2064;1.6188,-.5205,1.828;-1.5902,2.3983,.9214;-1.9906,1.5768,1.2805;-.9685,-.1703,-2.0952;-1.9238,-.0818,-1.8862;-1.1945,2.8634,1.6655;-.7224,-1.0958,-1.8953;-2.7466,-.014,1.501;-2.1019,-.783,1.4682;-.2448,-2.7121,-1.2412;.7365,-2.6454,-1.0697;1.5999,-1.4693,2.0683;2.0651,-1.5584,2.9057;-3.5244,.1936,-1.1745;-3.9632,1.0303,-1.3553;-3.41,.1458,-.2051;2.2683,-2.2723,-.5754;2.2318,-2.1821,.3927;2.4619,-1.3735,-.8861;-1.0836,-2.0313,1.3572;-.1942,-1.9082,1.7358;-.931,-2.3767,.4567; 0.4853028 0.4158619 0.3322497 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= 669 RedAO= T EigKep= 4.77D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00214031105 -1013.04430284972 -0.042162538663 -1013.04451450297 -0.000211653249 -1013.04477888145 -0.000264378481 -1013.04479706455 -0.000018183099 -1013.04479831736 -0.000001252810 -1013.04479843286 -0.000000115505 -1013.04479844635 -0.000000013490 -1013.04479844644 -0.000000000089 -1013.04479844664 -0.000000000199 -1013.04479845 10 1.009732656481e+03 -4.574942832154e+03 1.465879234198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3188.800S Fri Sep 30 00:45:34 2022 -24.64972 -24.64597 -24.62881 -19.16428 -19.16042 -19.15593 -19.15349 -19.14800 -19.14220 -19.13258 -19.13195 -19.12984 -6.85526 -1.19900 -1.15964 -1.15024 -1.06633 -1.05095 -1.04761 -1.04060 -1.03640 -1.03028 -1.01917 -1.01464 -1.01127 -0.59447 -0.58699 -0.57452 -0.57201 -0.56522 -0.56331 -0.55391 -0.54714 -0.54343 -0.54030 -0.52404 -0.50326 -0.49398 -0.46065 -0.45213 -0.44518 -0.42983 -0.42604 -0.42013 -0.41280 -0.40865 -0.40268 -0.39488 -0.39084 -0.38646 -0.37571 -0.36682 -0.36538 -0.35572 -0.35443 -0.34859 -0.34613 -0.34018 -0.33422 -0.33001 -0.32744 -0.02260 0.00123 0.01170 0.02360 0.03272 0.04458 0.06247 0.06472 0.07992 0.08206 0.09561 0.09928 0.11014 0.11441 0.11690 0.12084 0.13038 0.13466 0.14127 0.14654 0.15460 0.16086 0.16409 0.17199 0.18143 0.18481 0.18588 0.19216 0.19688 0.19920 0.20001 0.20657 0.21576 0.21920 0.22544 0.23756 0.23929 0.24165 0.24502 0.24829 0.25470 0.25837 0.25886 0.26340 0.26688 0.27145 0.27315 0.27789 0.28082 0.28605 0.29129 0.30126 0.30323 0.30825 0.31503 0.32888 0.33383 0.34955 0.35240 0.36237 0.36421 0.36586 0.38139 0.38607 0.40266 0.40792 0.41342 0.41888 0.43078 0.43671 0.44615 0.45470 0.46364 0.46802 0.47554 0.47842 0.48816 0.49562 0.50582 0.51581 0.52278 0.52358 0.52662 0.54120 0.54510 0.54655 0.55627 0.56290 0.56735 0.57248 0.57954 0.59141 0.59687 0.60308 0.61852 0.61976 0.62654 0.63684 0.64569 0.65900 0.66328 0.66857 0.67305 0.69230 0.69459 0.69997 0.70886 0.73159 0.73392 0.74717 0.75666 0.76307 0.77783 0.78978 0.80180 0.81150 0.81516 0.81987 0.83016 0.83405 0.84034 0.84591 0.85392 0.86683 0.87398 0.88776 0.89162 0.90561 0.91380 0.91793 0.92181 0.93333 0.93502 0.94450 0.95223 0.95618 0.96838 0.97096 0.97760 0.98254 0.98841 0.99195 1.00659 1.01275 1.01632 1.02148 1.02713 1.03451 1.04452 1.05167 1.05517 1.06525 1.06799 1.07763 1.08272 1.08909 1.09044 1.10501 1.11235 1.11632 1.12276 1.12685 1.12998 1.14736 1.15507 1.16054 1.16203 1.16848 1.17286 1.18470 1.20127 1.20816 1.21161 1.21461 1.22900 1.23796 1.25089 1.26081 1.26218 1.26903 1.27390 1.28013 1.28567 1.29458 1.30473 1.31640 1.32338 1.33124 1.33302 1.33800 1.35052 1.35793 1.37403 1.37642 1.37975 1.38330 1.38969 1.40472 1.41183 1.41397 1.42438 1.43177 1.43614 1.44729 1.45397 1.47263 1.48571 1.48888 1.49832 1.50725 1.51355 1.52023 1.52669 1.54006 1.55398 1.55946 1.56819 1.57362 1.57750 1.58786 1.60205 1.61502 1.62498 1.64335 1.64890 1.66505 1.66597 1.67931 1.69184 1.70381 1.71793 1.72167 1.73366 1.75621 1.76184 1.78171 1.80691 1.81672 1.83611 1.85062 1.86443 1.89008 1.92395 1.93034 1.95426 1.97246 2.00635 2.02077 2.03711 2.04779 2.07731 2.09151 2.11808 2.12064 2.14119 2.17417 2.18217 2.20848 2.21611 2.23477 2.23782 2.26866 2.28989 2.29741 2.32780 2.37951 2.39485 2.47574 2.51801 2.59908 2.62391 2.65750 2.68981 2.70086 2.71933 2.73126 2.74174 2.76057 2.77018 2.77555 2.78550 2.80535 2.81699 2.82419 2.85849 2.86341 2.87073 2.91225 2.94704 2.96988 2.99968 3.02393 3.04601 3.07466 3.12916 3.14035 3.16610 3.16865 3.18870 3.19396 3.20188 3.23824 3.24515 3.24899 3.26365 3.27914 3.30803 3.32017 3.32182 3.33608 3.34292 3.35841 3.36205 3.37115 3.38258 3.38541 3.39840 3.40148 3.40994 3.42700 3.43280 3.43788 3.44802 3.45606 3.46097 3.46714 3.48378 3.48841 3.49728 3.49839 3.50262 3.54366 3.54709 3.55412 3.56211 3.57891 3.62080 3.64503 3.64752 3.68717 3.76256 3.76731 3.80755 3.81582 3.83299 3.84129 3.89449 3.91207 3.96580 3.99734 4.00033 4.01423 4.02342 4.03518 4.09163 4.10274 4.12315 4.13078 4.13910 4.14425 4.17734 4.18303 4.19205 4.20456 4.22869 4.25151 4.25983 4.27757 4.30502 4.31766 4.32498 4.33602 4.34876 4.35972 4.36449 4.39227 4.42818 4.61964 4.62350 4.62819 4.62936 4.63744 4.64541 4.66459 4.68740 4.69166 4.69360 4.70361 4.71160 4.73049 4.73227 4.74978 4.77913 4.79487 4.80604 4.82121 4.82623 4.83670 4.84455 4.86263 4.87127 4.88348 4.89176 4.91502 4.92775 4.94401 4.97136 5.00297 5.01244 5.05093 5.06041 5.06748 5.08066 5.09940 5.10490 5.11432 5.11652 5.13668 5.14656 5.15889 5.16489 5.17455 5.17906 5.18966 5.20864 5.21490 5.21843 5.24089 5.24983 5.25465 5.26532 5.26854 5.28606 5.29414 5.30241 5.31104 5.31813 5.34057 5.34319 5.34876 5.36211 5.37233 5.37420 5.38684 5.40393 5.41643 5.43110 5.43612 5.44744 5.45793 5.46380 5.47562 5.49086 5.50730 5.50951 5.53289 5.53976 5.54463 5.56218 5.57070 5.57507 5.57985 5.58551 5.59459 5.60049 5.61204 5.62559 5.62906 5.64338 5.66328 5.69280 5.71380 5.72738 5.74408 5.75128 5.75823 5.76561 5.77258 5.78963 5.79515 5.82304 5.85559 5.86241 5.89168 5.90164 5.96336 6.10179 6.39499 6.46218 6.50382 6.51809 6.52144 6.61688 6.65050 6.65732 6.66125 6.67095 6.69870 6.72364 6.73703 6.75601 6.76988 6.82734 6.88351 6.89516 6.89753 6.91211 6.93395 6.96677 6.97344 6.98661 6.98979 6.99852 7.00358 7.00725 7.01569 7.01797 7.02140 7.03509 7.05955 7.07344 7.09090 7.11991 7.15559 7.16563 7.19396 7.25683 7.34422 7.37426 7.44964 7.46701 7.49302 7.67019 8.02755 8.05205 14.33541 14.35326 14.35779 14.36649 14.37998 14.38581 14.39081 14.39413 14.40576 14.40978 14.41025 14.41690 14.42562 14.42774 14.43399 14.43563 14.44160 14.44694 14.45758 14.46978 14.47409 14.47831 14.48141 14.49089 14.51130 14.51312 14.60434 14.64321 14.65326 14.65656 14.65975 14.67297 14.68023 14.68520 14.69825 14.77312 14.96289 15.01500 15.02225 15.03638 15.03964 15.05073 15.06138 15.07393 15.08632 16.00277 19.34216 19.35591 19.36991 19.37422 19.38535 19.38829 19.43205 19.44419 19.45840 19.49592 19.52368 19.56992 19.60157 19.64259 19.65414 49.99027 49.99272 50.00835 50.02262 50.03687 50.04678 50.06815 50.09173 50.12031 66.99494 67.06891 67.09944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.106336 -0.363332 -0.358576 -0.456511 -1.132814 0.677928 0.570287 0.270892 0.254548 0.360954 -0.696332 0.430227 -0.823859 0.425434 0.243235 0.408808 -0.776658 0.516963 -0.764578 0.480250 -0.648005 0.272382 -0.617379 0.225451 0.386859 -0.631141 0.310781 0.322129 -0.699835 0.354927 0.350628 -0.00000 -4.1501 -2.2995 4.2608 6.3770 -79.5895 -81.3793 -70.6940 -10.9412 2.4605 5.0275 -2.3686 -4.1584 6.5269 -10.9412 2.4605 5.0275 -46.4040 -29.0779 50.7404 -26.8722 6.6121 38.3086 2.8469 -8.1827 -6.7830 -9.4221 -1741.8267 -1441.8998 -778.1791 -87.7993 -21.8191 -7.6897 132.7058 12.3948 3.9270 -634.2361 -349.2962 -319.5932 -64.0551 51.2057 -46.8006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-231 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0447984 RMSD=2.637e-09 Dipole=1.7359735,1.6903323,0.6509309 Quadrupole=5.7338938,-7.3442925,1.6103987,-2.6925203,-2.5020266,-6.5861158 PG=C01 [X(B1F3H18O9)] 0 -0.2862839451 -2.0231865763 -0.7779291732 0 -0.1387480195 -3.1106122923 -1.5926172404 0 -1.3485139354 -2.1379382558 0.1261404662 0 0.933337544 -1.7826969772 -0.0595975485 0 -0.554723745 -0.793114578 -1.6181690785 0 -1.1485666615 -0.0418484319 -1.2094054592 0 0.2782377458 -0.3800173678 -1.9914240127 0 -2.3881703197 1.9523907167 2.5164434036 0 2.6818506505 2.9222427459 -0.4472449125 0 1.2760202218 -1.4430685484 1.5773818521 0 1.6497424913 0.3632689606 -2.4520429023 0 1.8997608766 1.0279128557 -1.7739414094 0 -1.9007939043 1.1393088944 -0.7564945468 0 -1.4947019426 1.9500008967 -1.1332401815 0 2.3825007413 -0.2575968201 -2.5168173682 0 -1.9518757734 1.2750615582 0.2109946802 0 1.9252667402 2.3430881753 -0.5820992941 0 1.6060116981 2.0754746675 0.3314256688 0 -1.7583429164 1.4394432891 2.0009346004 0 -1.772585179 0.5051324843 2.3525434386 0 1.3106960372 -1.0612639723 2.4780747791 0 2.0028786387 -1.527557247 2.9566813383 0 -0.4412410879 3.2215407293 -1.7795543225 0 -0.3526977896 3.2951276804 -2.7346279837 0 0.4548384351 3.043955239 -1.4322761504 0 -1.521186727 -1.0850836683 2.723861783 0 -0.5678816532 -1.1820560879 2.8922743861 0 -1.6681097252 -1.5984185382 1.9133286804 0 1.0379052415 1.6723052217 1.7882300182 0 1.2519359556 0.7783740721 2.1116042238 0 0.0729578615 1.7617088698 1.9078328732