Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9-agua-BF3/ CONF18 gas EM64L-G16RevC.01 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4238,-2.0794,1.4264;-.0254,-.5303,.5731;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-1.4408,1.9844,-.4313;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.7474,-.8642,-1.3953;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582;2.2217,-.234,.1799;-2.4145,1.3618,.4132;-1.3414,1.0828,2.9018;1.3474,-1.2084,-2.2237;1.6079,2.3975,-.0677;-2.4996,-1.0389,-1.2774;-.7895,.4959,-2.83;-.7344,2.34,-1.13;-.655,-2.972,-1.0627; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124574/Gau-22558.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124574/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF18 #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 9-agua-BF3/ CONF18 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 1 1 1 1 5 6 6 7 8 8 9 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 23 24 25 26 24 30 25 24 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 26 31 31 1.4113 1.388 1.3912 1.4833 0.9611 0.9848 1.7411 0.9586 1.4314 1.0552 0.9592 0.9716 0.9673 1.7616 0.9822 0.9604 1.7385 0.9829 0.959 0.9904 1.6987 1.8242 0.9788 1.8439 0.9755 1.5598 1.0135 1.4769 1.039 1.9672 0.9705 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 28 26 1 1 1 5 5 12 6 6 8 6 6 9 7 7 7 12 12 18 13 13 14 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 21 18 21 21 14 19 19 16 17 17 18 20 20 19 20 20 21 22 22 109.8653 108.7125 110.3077 110.7067 110.9047 106.2676 162.4428 163.2103 110.9109 106.6229 106.492 116.1122 113.8318 102.0226 110.8539 106.8338 104.9973 112.0626 107.3253 104.887 107.2008 122.3178 121.2546 108.5371 102.3373 93.0007 105.0478 112.0557 108.3094 106.3352 117.4279 99.0925 104.4121 103.1537 109.8364 110.0685 105.7157 108.8646 101.5525 106.8861 103.5122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 29 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 20 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 30 1 1 8 6 2 4 4 1 1 1 8 6 2 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2885 173.2271 170.9437 181.8771 166.7361 177.9483 175.1975 176.7553 173.2007 185.1278 180.5202 189.5313 185.3263 182.0034 187.3179 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 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 7 7 12 12 21 21 13 13 14 14 15 15 17 17 29 29 28 28 17 17 18 18 31 31 31 26 26 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 17 17 17 17 29 29 29 29 21 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 29 29 30 30 30 30 26 26 26 31 31 5 12 14 5 12 14 5 12 14 7 18 21 7 18 21 7 18 21 13 19 13 19 13 19 9 11 9 11 19 20 19 20 17 20 17 20 17 20 8 20 8 20 21 22 21 22 15 16 18 20 8 19 8 19 7 12 18 16 22 69.435 -163.2799 -54.9131 -52.5171 74.7681 -176.8652 -172.8977 -45.6126 62.7541 -143.6901 80.8772 -14.5944 -19.8076 -155.2402 109.2881 105.8528 -29.5799 -125.0515 52.8325 -64.5235 -69.2341 173.4099 163.3697 46.0137 -158.3303 -43.6782 -45.25 69.4021 8.6005 124.5609 -105.5171 10.4433 134.7454 -119.2098 -97.8191 8.2257 4.8283 110.8732 -41.1913 -155.7662 73.979 -40.5959 128.5787 -123.8204 8.3571 115.9579 -179.9899 -66.1636 63.23 -51.5955 3.5872 119.7639 -105.7507 10.426 172.2546 53.121 -56.5942 42.1944 -68.54 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1117.2361046225 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 45 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00338 0.00387 0.00467 0.00616 0.00796 0.00892 0.01004 0.01131 0.01297 0.01427 0.01712 0.01942 0.02328 0.02340 0.02548 0.02723 0.02911 0.03084 0.03399 0.03558 0.03969 0.04074 0.04412 0.04536 0.04744 0.04822 0.04926 0.05269 0.05406 0.05597 0.05696 0.06036 0.06231 0.06414 0.06572 0.07004 0.07093 0.07562 0.07899 0.08086 0.08367 0.08704 0.08778 0.08997 0.09529 0.09992 0.10112 0.10557 0.10962 0.11205 0.11716 0.12648 0.13693 0.14063 0.15209 0.18423 0.24146 0.25190 0.25482 0.28577 0.33361 0.36137 0.38764 0.39413 0.42413 0.44078 0.45860 0.46528 0.47366 0.48390 0.49216 0.50612 0.51436 0.52584 0.52989 0.53918 0.54927 0.55301 0.55663 0.55741 0.56025 0.56628 0.59494 0.80070 1.44487 2.89243 -4.63047999e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.69522 2.65629 2.65486 2.78614 1.81960 1.84160 3.69121 1.81800 2.84140 1.96233 1.81837 1.84827 1.84660 3.32171 1.86624 1.84155 3.50712 1.85150 1.81868 1.88050 3.22470 3.47685 1.85169 3.44241 1.84893 2.91002 1.93949 2.84610 1.95539 3.73485 1.83732 1.83230 1.90989 1.89890 1.92524 1.92391 1.94726 1.85762 2.82334 2.75828 1.93205 1.84770 1.80199 2.03114 2.00948 1.82039 1.81983 1.86107 1.82199 2.16054 1.86907 1.86430 1.86839 2.14916 2.13567 1.92278 1.76767 1.57705 1.82155 1.79995 1.92042 1.85547 2.10551 1.68867 1.82777 1.80653 1.94597 1.82753 1.82041 1.89492 1.82528 1.89941 1.79537 3.16299 2.98678 2.99725 2.91345 3.20722 2.92483 3.02295 3.05214 2.73296 3.09341 3.26789 3.13987 3.33742 3.20728 3.02408 3.29625 1.01192 -3.05559 -1.14773 -1.11474 1.10093 3.00879 3.06907 -0.99845 0.90941 -2.49090 1.37834 -0.22927 -0.34469 -2.75864 1.91694 1.92273 -0.49122 -2.09883 0.48716 -1.36915 -1.60032 2.82656 2.39001 0.53371 2.18298 -1.80688 -2.24347 0.04985 0.12673 2.07952 -1.79781 0.15498 2.41095 -1.99943 -1.61640 0.25640 0.14581 2.01860 -0.36519 -2.26717 1.54054 -0.36144 2.25596 -2.12996 0.11964 2.01691 3.04147 -1.26069 1.18367 -0.85700 0.05501 1.95728 -1.86919 0.03309 2.80625 0.73435 -1.19702 0.91518 -1.06875 -0.00001 0.00005 0.00001 0.00005 -0.00000 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00009 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00010 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00008 0.00001 0.00007 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00023 -0.00002 0.00012 -0.00046 -0.00001 -0.00004 -0.00022 -0.00002 -0.00116 0.00028 0.00002 -0.00002 0.00004 0.00047 -0.00009 0.00003 0.00093 -0.00006 -0.00002 -0.00006 0.00037 0.00063 -0.00004 -0.00155 0.00006 0.00117 -0.00016 -0.00056 0.00024 0.00113 -0.00007 -0.00002 -0.00017 -0.00007 0.00007 -0.00008 0.00020 0.00005 -0.00013 0.00016 0.00010 -0.00049 0.00031 -0.00035 0.00042 0.00002 -0.00024 0.00010 0.00065 0.00031 0.00002 -0.00030 0.00018 -0.00028 0.00004 0.00052 -0.00024 -0.00022 -0.00005 -0.00027 -0.00053 0.00012 -0.00010 0.00035 0.00005 -0.00003 -0.00037 0.00019 -0.00018 -0.00030 -0.00040 -0.00034 0.00005 0.00027 0.00051 -0.00096 -0.00007 0.00033 0.00115 -0.00029 0.00013 0.00027 0.00021 -0.00049 -0.00063 0.00034 -0.00006 -0.00017 0.00047 0.00055 -0.00016 -0.00019 0.00059 -0.00012 -0.00016 0.00054 -0.00017 -0.00021 -0.00036 -0.00030 -0.00005 -0.00064 -0.00058 -0.00033 -0.00045 -0.00039 -0.00013 0.00001 0.00050 -0.00043 0.00006 -0.00038 0.00010 -0.00019 -0.00037 0.00056 0.00037 -0.00013 -0.00034 -0.00044 -0.00065 -0.00045 -0.00027 0.00017 0.00035 -0.00008 0.00010 -0.00013 0.00017 -0.00052 -0.00023 -0.00035 -0.00061 -0.00031 -0.00057 0.00158 0.00193 -0.00216 -0.00175 0.00101 0.00105 0.00115 0.00118 -0.00017 -0.00023 -0.00070 0.00096 0.00145 -0.00003 0.00016 0.00001 0.00020 0.00000 0.00006 -0.00014 0.00003 0.00009 0.00002 0.00004 0.00005 0.00005 0.00015 0.00002 -0.00002 0.00012 0.00005 0.00003 0.00007 -0.00023 0.00003 0.00003 -0.00014 0.00004 0.00027 -0.00009 0.00023 -0.00006 -0.00015 0.00002 0.00005 0.00004 0.00003 0.00003 -0.00001 -0.00007 -0.00002 -0.00006 0.00012 0.00008 0.00018 -0.00042 0.00009 0.00020 -0.00019 -0.00044 -0.00004 -0.00009 -0.00003 -0.00018 0.00010 0.00006 -0.00007 -0.00008 -0.00006 0.00010 0.00006 -0.00005 0.00027 0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00012 0.00010 -0.00007 0.00000 0.00004 -0.00007 0.00002 -0.00002 0.00056 0.00023 0.00037 0.00035 -0.00042 -0.00020 -0.00019 0.00022 0.00039 -0.00013 0.00030 0.00017 -0.00015 -0.00015 -0.00002 -0.00017 0.00015 0.00044 0.00014 0.00013 0.00041 0.00011 0.00020 0.00048 0.00018 -0.00023 -0.00030 -0.00037 -0.00004 -0.00012 -0.00019 0.00020 0.00012 0.00005 0.00029 -0.00007 0.00033 -0.00004 0.00033 -0.00004 0.00056 0.00036 0.00043 0.00023 -0.00030 -0.00024 -0.00012 -0.00006 -0.00009 -0.00022 -0.00018 -0.00031 -0.00005 -0.00018 -0.00026 -0.00019 -0.00022 -0.00015 0.00017 0.00008 0.00010 0.00000 0.00023 0.00018 -0.00026 -0.00033 0.00018 0.00018 0.00012 0.00013 0.00021 0.00008 0.00012 -0.00009 -0.00007 0.00020 0.00013 0.00014 -0.00026 -0.00000 0.00002 -0.00036 0.00001 -0.00107 0.00031 0.00006 0.00003 0.00009 0.00062 -0.00007 0.00001 0.00105 -0.00000 0.00001 0.00001 0.00014 0.00066 -0.00001 -0.00169 0.00010 0.00144 -0.00025 -0.00033 0.00018 0.00098 -0.00005 0.00003 -0.00013 -0.00004 0.00009 -0.00010 0.00013 0.00003 -0.00019 0.00027 0.00019 -0.00032 -0.00011 -0.00026 0.00061 -0.00017 -0.00068 0.00006 0.00056 0.00028 -0.00016 -0.00021 0.00024 -0.00035 -0.00004 0.00046 -0.00013 -0.00016 -0.00010 -0.00000 -0.00052 0.00007 -0.00009 0.00036 0.00007 -0.00015 -0.00028 0.00012 -0.00018 -0.00026 -0.00047 -0.00032 0.00002 0.00083 0.00074 -0.00059 0.00028 -0.00009 0.00095 -0.00048 0.00034 0.00066 0.00008 -0.00019 -0.00045 0.00019 -0.00022 -0.00018 0.00030 0.00071 0.00028 -0.00006 0.00072 0.00029 -0.00005 0.00073 0.00031 -0.00003 -0.00058 -0.00060 -0.00042 -0.00068 -0.00070 -0.00052 -0.00025 -0.00027 -0.00009 0.00031 0.00043 -0.00010 0.00003 -0.00006 0.00006 0.00037 -0.00001 0.00098 0.00060 -0.00043 -0.00058 -0.00056 -0.00071 -0.00054 -0.00048 -0.00001 0.00004 -0.00013 -0.00008 -0.00038 -0.00002 -0.00074 -0.00038 -0.00018 -0.00052 -0.00022 -0.00056 0.00181 0.00211 -0.00242 -0.00208 0.00119 0.00123 0.00127 0.00131 0.00004 -0.00015 -0.00057 0.00087 0.00138 2.69542 2.65643 2.65500 2.78588 1.81960 1.84162 3.69085 1.81801 2.84033 1.96264 1.81843 1.84830 1.84668 3.32233 1.86617 1.84156 3.50817 1.85150 1.81869 1.88051 3.22484 3.47750 1.85168 3.44072 1.84903 2.91146 1.93924 2.84578 1.95557 3.73582 1.83727 1.83233 1.90976 1.89886 1.92533 1.92382 1.94740 1.85766 2.82315 2.75855 1.93223 1.84739 1.80188 2.03088 2.01009 1.82022 1.81915 1.86113 1.82255 2.16081 1.86891 1.86409 1.86863 2.14881 2.13563 1.92324 1.76754 1.57689 1.82145 1.79995 1.91990 1.85554 2.10543 1.68903 1.82784 1.80638 1.94570 1.82766 1.82023 1.89466 1.82481 1.89909 1.79539 3.16382 2.98752 2.99666 2.91374 3.20712 2.92578 3.02247 3.05248 2.73362 3.09349 3.26771 3.13942 3.33761 3.20706 3.02389 3.29655 1.01263 -3.05531 -1.14779 -1.11403 1.10122 3.00874 3.06980 -0.99814 0.90938 -2.49148 1.37774 -0.22969 -0.34537 -2.75934 1.91642 1.92248 -0.49149 -2.09892 0.48746 -1.36872 -1.60041 2.82659 2.38995 0.53377 2.18335 -1.80690 -2.24249 0.05044 0.12630 2.07894 -1.79837 0.15427 2.41042 -1.99992 -1.61641 0.25645 0.14568 2.01853 -0.36557 -2.26719 1.53979 -0.36183 2.25578 -2.13049 0.11943 2.01635 3.04328 -1.25858 1.18125 -0.85908 0.05620 1.95851 -1.86792 0.03440 2.80629 0.73420 -1.19759 0.91605 -1.06737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.001603 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.165163e-07 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 1 1 1 1 5 6 6 7 8 8 9 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 23 24 25 26 24 30 25 24 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 26 31 31 1.4262 1.4057 1.4049 1.4744 0.9629 0.9745 1.9533 0.962 1.5036 1.0384 0.9622 0.9781 0.9772 1.7578 0.9876 0.9745 1.8559 0.9798 0.9624 0.9951 1.7064 1.8399 0.9799 1.8216 0.9784 1.5399 1.0263 1.5061 1.0347 1.9764 0.9723 0.9696 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 28 26 1 1 1 5 5 12 6 6 8 6 6 9 7 7 7 12 12 18 13 13 14 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 21 18 21 21 14 19 19 16 17 17 18 20 20 19 20 20 21 22 22 109.4284 108.799 110.3081 110.2319 111.57 106.434 161.7653 158.0376 110.6982 105.8655 103.2462 116.3758 115.1349 104.3009 104.2686 106.6313 104.3922 123.7895 107.0901 106.8165 107.0509 123.1375 122.3651 110.1672 101.2801 90.3584 104.3672 103.1295 110.0321 106.3105 120.637 96.7536 104.7236 103.5066 111.4961 104.71 104.3019 108.5711 104.5806 108.828 102.8671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 1 1 8 6 2 4 4 1 1 1 8 6 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.2259 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 171.1301 171.7296 166.9286 183.7599 167.5806 173.2021 174.8746 156.5869 177.2394 187.2365 179.9013 191.2202 183.7635 173.2667 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 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 7 7 12 12 21 21 13 13 14 14 15 15 17 17 29 29 28 28 17 17 18 18 31 31 31 26 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 17 17 17 17 29 29 29 29 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 29 29 30 30 30 30 26 26 26 31 5 12 14 5 12 14 5 12 14 7 18 21 7 18 21 7 18 21 13 19 13 19 13 19 9 11 9 11 19 20 19 20 17 20 17 20 17 20 8 20 8 20 21 22 21 22 15 16 18 20 8 19 8 19 7 12 18 16 57.9788 -175.0724 -65.7601 -63.8701 63.0786 172.3909 175.8445 -57.2067 52.1056 -142.7181 78.9732 -13.1363 -19.7494 -158.0582 109.8324 110.1641 -28.1446 -120.2541 27.912 -78.4466 -91.6914 161.95 136.9376 30.5791 125.0757 -103.5269 -128.5416 2.8559 7.2609 119.1475 -103.0068 8.8798 138.1375 -114.559 -92.6126 14.6908 8.354 115.6575 -20.9239 -129.8995 88.2664 -20.7092 129.2569 -122.0378 6.8551 115.5604 174.2632 -72.2322 67.8195 -49.1025 3.1517 112.1441 -107.0966 1.8958 160.7865 42.0751 -68.584 52.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0349084047 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4237,-2.0794,1.4264;-.0254,-.5303,.5731;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-1.4408,1.9844,-.4313;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.7474,-.8642,-1.3953;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582;2.2217,-.234,.1799;-2.4145,1.3618,.4132;-1.3414,1.0828,2.9018;1.3474,-1.2084,-2.2237;1.6079,2.3975,-.0677;-2.4997,-1.0389,-1.2774;-.7895,.4959,-2.83;-.7344,2.34,-1.13;-.655,-2.972,-1.0627; 0.000000 1.411306 0.000000 1.387988 2.291197 0.000000 1.391230 2.277528 2.286392 0.000000 2.035052 2.662239 2.541694 3.143254 0.000000 3.839491 3.717580 4.819806 2.806616 5.514182 0.000000 4.112300 5.416989 4.322037 4.079979 3.581482 6.438330 0.000000 4.122141 4.369134 5.307631 3.055505 5.239248 2.005555 5.460178 0.000000 3.924943 3.267110 4.513318 3.472654 5.773919 2.281682 7.550942 4.181901 0.000000 4.099916 4.491798 4.909205 2.754598 5.739913 1.570986 5.747664 1.926868 3.469432 0.000000 2.758481 1.930129 3.654754 2.584746 4.403198 2.229362 6.504880 3.572579 1.527205 3.455095 0.000000 2.607360 3.875080 3.089204 2.670008 2.348847 5.136545 1.562244 4.382746 6.101817 4.711799 4.979423 0.000000 3.486235 3.115687 4.836593 3.641207 3.524743 3.977226 5.562703 3.374150 4.837915 4.771779 3.422297 4.223765 0.000000 2.585824 2.842240 3.858415 2.850335 2.301314 4.208970 4.053152 3.429097 5.152902 4.568740 3.713431 2.720513 1.542256 0.000000 5.351751 6.239000 5.656350 4.043816 6.820515 4.169634 5.502150 4.073127 5.580659 2.642885 5.683151 5.088451 6.879024 6.192802 0.000000 3.971608 5.017254 4.165671 2.791606 5.394317 3.892024 4.294455 3.850828 5.037824 2.619243 4.858408 3.739184 6.004338 5.112788 1.560381 0.000000 4.562513 5.549195 5.253921 3.391789 5.468590 4.032599 3.847180 2.872002 5.897645 2.749837 5.389010 3.503846 5.300095 4.470837 2.420560 2.209031 0.000000 4.150502 5.265370 4.858118 3.364811 4.489382 4.761855 2.491734 3.415978 6.452175 3.824115 5.607470 2.348627 4.804987 3.675405 3.776036 3.041217 1.544353 0.000000 3.780270 4.025831 5.104493 3.194436 4.241716 3.236063 4.776528 1.695507 4.980607 3.410474 3.886918 3.677881 2.116709 2.088600 5.259389 4.667099 3.446755 3.195518 0.000000 4.314428 4.962728 5.417035 3.349974 4.950219 3.511477 4.258396 1.669411 5.559526 2.901878 4.752009 3.539139 3.735639 3.242620 4.030119 3.688514 1.948632 2.027480 1.669611 0.000000 3.451723 4.819413 3.304036 2.923070 4.215438 5.206961 2.597255 4.895401 6.064613 4.283961 5.461690 2.379133 5.973186 4.678435 3.542452 2.118462 3.061774 2.765755 5.002926 4.255995 0.000000 3.044872 4.242484 2.535667 2.594573 4.335210 4.822152 3.886418 5.115559 5.150265 4.120194 4.771998 3.225712 6.116609 5.006545 3.661734 2.181986 3.904716 3.947325 5.443824 4.962463 1.517976 0.000000 1.483303 2.375931 2.365571 2.300401 0.961066 4.676539 3.228950 4.325375 5.184977 4.811653 3.845685 1.761578 3.088004 1.738458 5.932728 4.557947 4.556016 3.677706 3.438986 4.046583 3.599486 3.778009 0.000000 4.261783 4.393214 5.253637 3.051851 5.816467 0.984752 6.197588 1.431409 3.226705 0.971636 3.135801 5.054468 4.257065 4.358515 3.569840 3.536744 3.323337 4.236670 3.008155 2.878450 5.020144 4.869884 4.908741 0.000000 3.594295 2.893485 4.452276 3.123625 5.301969 1.741100 7.116270 3.454334 0.959189 3.157894 0.967261 5.638871 3.946805 4.388351 5.531300 4.958693 5.471514 5.928492 4.125697 4.865350 5.907558 5.202884 4.673206 2.724424 0.000000 3.414416 4.735604 3.753275 3.188471 3.309408 5.500987 0.958638 4.602242 6.651612 4.800177 5.660101 0.982206 4.985097 3.523256 4.696736 3.448697 3.075240 1.843853 4.077971 3.524402 1.967195 3.207438 2.736938 5.264160 6.224955 0.000000 3.383153 3.412061 4.723193 3.413232 3.258965 4.092778 4.752532 3.097936 5.253133 4.570801 3.863079 3.524250 0.960410 0.982863 6.421389 5.534106 4.619989 3.969568 1.559809 3.047186 5.379453 5.736037 2.713457 4.181310 4.386858 4.209323 0.000000 4.456498 5.351135 4.877084 3.131300 5.909536 3.491090 4.834330 3.313170 4.973881 2.006722 4.888927 4.252310 5.948211 5.239993 0.958962 0.990415 1.824242 3.081214 4.392310 3.273471 2.981879 3.133516 5.006260 2.937481 4.827933 3.965353 5.490305 0.000000 4.630138 5.604096 5.444934 3.635713 5.195796 4.411326 3.464208 2.897191 6.333532 3.362429 5.620089 3.216262 4.908294 4.034240 3.398380 3.049811 0.978795 0.975536 3.011150 1.476891 3.401601 4.425056 4.319687 3.729505 5.788191 2.799766 4.122370 2.773204 0.000000 4.300418 4.651461 5.542886 3.412042 5.010857 2.999506 5.010732 1.055249 5.057860 2.848231 4.219640 4.061623 3.075079 3.013622 4.595651 4.274549 2.842608 2.986971 1.013512 1.038967 4.960516 5.444078 4.132793 2.482127 4.266639 4.256923 2.572555 3.815031 2.508789 0.000000 3.667941 4.934196 3.363550 3.005676 4.790896 5.047870 3.566931 5.057829 5.726589 4.076716 5.357998 3.213262 6.408205 5.241792 3.109026 1.698703 3.331179 3.443545 5.440236 4.679291 0.970540 0.962234 4.161243 4.904706 5.712293 2.909898 5.911138 2.680606 3.894516 5.312979 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3984,-1.1793,-.1504;-2.6511,-.5347,-.2337;-1.4023,-2.3214,-.9391;-.4118,-.2936,-.5722;-1.6614,-2.2062,1.5867;-.6337,2.4285,-1.2186;1.8839,-2.6408,1.8499;.4684,2.4454,.4569;-2.3974,1.7884,-2.5169;.8716,2.0074,-1.3757;-2.4706,1.1689,-1.1229;.645,-1.8469,1.325;-2.0952,1.2227,2.2783;-1.1971,-.0249,2.1547;3.0971,.8583,-2.2192;2.1342,-.262,-1.7167;2.7409,.7127,.1706;2.3736,-.257,1.3151;-.0741,1.7158,1.888;1.5228,1.5804,1.4197;1.8847,-2.0981,-.69;.9406,-2.0814,-1.8785;-1.0831,-1.5114,1.2604;.2858,2.6536,-.9475;-2.2791,1.9952,-1.5878;1.6203,-1.9387,1.2528;-1.2306,.885,2.5247;2.3702,.6946,-1.6155;2.6473,.6636,1.1436;.6989,2.2121,1.4599;1.8634,-1.9375,-1.6469; 0.4897369 0.4541675 0.3867300 -24.64030 -24.63831 -24.63157 -19.17244 -19.16000 -19.15330 -19.14841 -19.14527 -19.14140 -19.14046 -19.13894 -19.13813 -6.84913 -1.19883 -1.15377 -1.14976 -1.08316 -1.05314 -1.04752 -1.04175 -1.04066 -1.03144 -1.02599 -1.01943 -1.01917 -0.58975 -0.58287 -0.57569 -0.57429 -0.56541 -0.56237 -0.55717 -0.55398 -0.55051 -0.54527 -0.52717 -0.50135 -0.49777 -0.46202 -0.45104 -0.43834 -0.43394 -0.42558 -0.42328 -0.41572 -0.41398 -0.40690 -0.39776 -0.39417 -0.38459 -0.38271 -0.36547 -0.36371 -0.35686 -0.35048 -0.34693 -0.34021 -0.33981 -0.33590 -0.33452 -0.33281 -0.02631 -0.00103 0.00378 0.02224 0.02997 0.05070 0.06563 0.06923 0.08079 0.08772 0.09827 0.10785 0.11542 0.11843 0.12112 0.13136 0.13449 0.14181 0.14840 0.15102 0.15232 0.16180 0.16641 0.17206 0.17770 0.17966 0.18648 0.19591 0.20511 0.20692 0.21160 0.21425 0.22084 0.22191 0.22870 0.23038 0.23357 0.24462 0.24775 0.25192 0.25363 0.26036 0.26396 0.27172 0.27597 0.27893 0.28467 0.28739 0.29190 0.30208 0.30621 0.31128 0.31880 0.32109 0.32856 0.33317 0.34342 0.35815 0.36643 0.37032 0.39153 0.39701 0.40606 0.41709 0.43711 0.43965 0.44939 0.46162 0.47648 0.47994 0.49271 0.49688 0.50172 0.50942 0.51408 0.52589 0.53673 0.55117 0.55724 0.56056 0.56379 0.57575 0.57945 0.59237 0.59847 0.60749 0.61399 0.62707 0.63004 0.64002 0.64771 0.65294 0.65757 0.67163 0.68549 0.77890 0.92303 0.94410 0.95173 0.96457 0.96659 0.97572 0.97822 0.98377 0.98562 0.99247 1.00845 1.01127 1.02018 1.02749 1.03312 1.04791 1.05260 1.05591 1.06078 1.07213 1.07848 1.09052 1.10157 1.10556 1.11241 1.12999 1.13992 1.17337 1.18913 1.20247 1.22081 1.23624 1.26399 1.26969 1.27410 1.28198 1.29195 1.30078 1.31605 1.32633 1.33685 1.34448 1.34987 1.37261 1.38928 1.39595 1.39958 1.40460 1.41279 1.42172 1.43869 1.44208 1.44450 1.46378 1.47528 1.49202 1.50301 1.50600 1.51857 1.52554 1.54244 1.55188 1.56357 1.57762 1.59438 1.59793 1.62117 1.62172 1.63261 1.64886 1.65944 1.68492 1.69350 1.69918 1.70696 1.72433 1.74243 1.74914 1.77239 1.78193 1.80567 1.81829 1.83514 1.84537 1.87792 1.98089 1.99809 2.01251 2.02384 2.03598 2.04760 2.06090 2.11559 2.13362 2.16773 2.18466 2.19250 2.21232 2.24723 2.27772 2.28051 2.29047 2.33165 2.34775 2.35881 2.39032 2.39885 2.41794 2.42220 2.47809 2.52322 2.54383 2.57856 2.59092 2.65304 2.65406 2.67496 2.68473 2.69259 2.70057 2.71798 2.74557 2.77650 2.79928 2.81381 2.82894 2.83629 2.92358 3.04860 3.05671 3.07205 3.09167 3.09687 3.10362 3.10933 3.11879 3.13431 3.13949 3.14986 3.15760 3.17211 3.17703 3.19230 3.21303 3.21902 3.28531 3.28987 3.29545 3.30268 3.30392 3.31701 3.34208 3.34360 3.35823 3.49571 3.55394 3.65947 3.67460 3.68247 3.68758 3.72488 3.72823 3.75828 3.78903 3.81012 3.81526 3.82739 3.84732 3.85560 3.86329 3.87501 3.88124 3.89319 3.89971 3.90604 3.90892 3.92222 3.93064 3.93618 3.94512 3.98143 3.98968 4.11347 4.26910 4.27920 4.38955 4.66499 4.70713 4.96511 4.98023 4.99130 4.99578 5.01037 5.01445 5.02618 5.13744 5.17239 5.30840 5.35502 5.36713 5.39204 5.40782 5.43008 5.45937 5.47280 5.57171 5.63108 5.64864 5.65201 5.66554 5.68938 5.69390 5.73878 5.77529 5.81855 6.33996 6.37273 6.41302 6.42899 6.44810 6.51724 6.56477 6.64689 6.69328 14.60239 49.87756 49.88157 49.89968 49.90162 49.91248 49.91757 49.92856 49.95367 49.97469 66.84884 66.85490 66.87608 1-A. 0.8955 -1.4931 0.5668 1.8310 -80.3957 -86.3857 -73.2225 -4.1271 -5.1801 -14.1609 -0.3944 -6.3844 6.7788 -4.1271 -5.1801 -14.1609 6.8720 -50.1752 -43.2672 2.7275 5.2153 -9.8360 -11.2828 -6.8138 34.6426 -15.4074 -1550.0136 -1496.7569 -971.2457 14.6366 -101.7752 -11.9182 -70.7099 38.7010 -100.3236 -496.3348 -338.1480 -371.4163 -82.8928 0.2309 -17.8950 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9667,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; 0.000000 1.426248 0.000000 1.405650 2.311655 0.000000 1.404890 2.302020 2.305518 0.000000 2.025944 2.580217 2.630348 3.153063 0.000000 3.667891 3.717407 4.689184 2.534932 5.218523 0.000000 4.088021 5.424374 4.141919 4.201655 3.616701 6.281171 0.000000 4.276755 4.759360 5.376674 3.097029 5.319580 1.983140 5.496492 0.000000 4.149692 3.278201 5.291597 3.840195 5.267364 2.613789 7.623336 4.034146 0.000000 3.913600 4.445738 4.635291 2.522268 5.555616 1.565863 5.714163 1.987082 4.146811 0.000000 2.611748 1.782101 3.745808 2.515888 3.885098 2.427370 6.309864 3.786470 1.557187 3.649527 0.000000 2.584665 3.893144 2.945396 2.782128 2.349632 4.958658 1.567800 4.463832 6.096622 4.645703 4.754193 0.000000 3.284578 3.104553 4.689519 3.054098 3.665209 2.872030 5.624285 2.907558 2.628001 3.946583 2.245220 4.217253 0.000000 2.621451 2.966935 3.936061 2.713939 2.426840 3.679255 4.217117 3.340719 3.929284 4.271891 3.000851 2.854067 1.543844 0.000000 5.108760 6.046571 5.215851 3.875956 6.697739 4.072877 5.627704 4.008283 6.562641 2.532403 5.807566 5.121260 6.170615 6.021903 0.000000 3.720471 4.813352 3.719134 2.666327 5.253152 3.789063 4.370309 3.841865 6.000007 2.510622 4.944360 3.734691 5.360760 4.949770 1.566655 0.000000 4.446589 5.582217 4.934181 3.325166 5.423968 3.931860 3.865801 2.842340 6.271979 2.732388 5.433265 3.504936 4.917110 4.431334 2.473060 2.192258 0.000000 4.092593 5.349145 4.599867 3.379543 4.497589 4.620719 2.481923 3.425111 6.543545 3.798740 5.531869 2.352477 4.682232 3.761705 3.843913 3.042087 1.550731 0.000000 3.933727 4.406829 5.192188 3.195850 4.354786 2.959323 4.834239 1.634908 4.130299 3.319484 3.716687 3.771011 2.000689 2.089242 5.186195 4.611474 3.436752 3.250412 0.000000 4.398815 5.252315 5.365927 3.385481 5.021967 3.400885 4.285883 1.637038 5.340861 2.939074 4.769261 3.609031 3.541873 3.265332 4.066214 3.712481 1.979348 2.074983 1.673474 0.000000 3.327495 4.714037 2.935095 3.027995 4.171501 5.147915 2.620559 4.964658 6.866924 4.247206 5.507781 2.375924 5.672507 4.701752 3.592598 2.166236 3.007902 2.696215 5.046705 4.292920 0.000000 2.752138 3.925209 1.980181 2.613736 4.099364 4.790748 3.834324 5.204873 6.244147 4.085004 4.834630 3.110099 5.593488 4.854094 3.705563 2.218117 3.862046 3.864912 5.433691 4.993411 1.518330 0.000000 1.474364 2.380666 2.381892 2.306396 0.962892 4.397684 3.246219 4.412769 4.811047 4.635615 3.419073 1.757771 3.118446 1.855886 5.803744 4.406844 4.499945 3.672848 3.559625 4.119834 3.540657 3.548900 0.000000 4.189879 4.493159 5.126580 2.885126 5.702588 0.974533 6.194211 1.503603 3.536655 0.978061 3.359088 5.038085 3.441016 4.080188 3.446489 3.451553 3.314259 4.238997 2.921253 2.917136 5.024588 4.873248 4.807637 0.000000 3.350794 2.718798 4.562482 2.936988 4.535986 1.953305 6.685265 3.272898 0.962237 3.416832 0.977176 5.171374 1.949354 3.122450 5.807612 5.156803 5.367132 5.590140 3.328110 4.475242 5.955871 5.427841 3.980937 2.883788 0.000000 3.374254 4.748935 3.543049 3.300722 3.320086 5.353154 0.962044 4.651396 6.809343 4.761589 5.510149 0.987571 4.939396 3.645216 4.788913 3.499913 3.079518 1.821647 4.138785 3.563938 1.976396 3.145605 2.733853 5.261122 5.860034 0.000000 3.379635 3.532934 4.750132 3.185843 3.387075 3.417308 4.952210 2.907621 3.596500 4.185734 3.052173 3.671770 0.974508 0.979771 6.178520 5.312704 4.573982 4.093729 1.539914 3.073171 5.379167 5.547119 2.818993 3.785867 2.864403 4.351422 0.000000 4.243590 5.214915 4.490614 2.981377 5.788458 3.392472 4.916344 3.268165 5.843161 1.903008 5.007053 4.264661 5.264080 5.062030 0.962405 0.995116 1.839869 3.110020 4.315448 3.294381 3.026352 3.179468 4.877770 2.838986 5.030069 4.025411 5.244444 0.000000 4.574477 5.718691 5.191054 3.611684 5.199086 4.290843 3.456416 2.870995 6.429879 3.355667 5.604831 3.222530 4.707066 4.074073 3.452374 3.037045 0.979871 0.978412 3.037124 1.506093 3.336021 4.363792 4.311506 3.738358 5.508584 2.783820 4.191606 2.787448 0.000000 4.481261 5.069908 5.622819 3.482252 5.137896 2.907135 5.061434 1.038420 4.610624 2.896504 4.287423 4.168609 2.886048 3.032791 4.588327 4.292417 2.859749 3.039246 1.026332 1.034749 5.034995 5.515189 4.267673 2.533974 3.824488 4.323825 2.557823 3.810831 2.531064 0.000000 3.416082 4.680361 2.862765 2.992760 4.642538 4.961473 3.586602 5.081635 6.733705 3.988595 5.403832 3.159140 5.910693 5.138551 3.124851 1.706438 3.257240 3.363924 5.413251 4.681832 0.972269 0.969613 4.000007 4.852041 5.873209 2.900986 5.767693 2.689152 3.814869 5.341779 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6302,-1.682,-.1195;-1.9836,-1.9086,-.5083;.1846,-2.698,-.6484;-.2227,-.4291,-.6073;-.8525,-2.4225,1.7532;-1.4093,1.6319,-1.4848;2.5007,-1.2772,2.4777;-.5226,2.5915,.0071;-3.8363,.6837,-1.2789;.1306,1.8157,-1.7017;-2.7136,-.3443,-.9508;1.1471,-1.1901,1.6916;-2.5359,.7459,1.004;-1.4803,-.0784,1.772;2.571,1.6172,-2.3481;2.1457,.3237,-1.5733;2.1906,1.7488,.092;2.1252,.9305,1.4076;-.9713,1.9185,1.4279;.624,2.3392,1.1479;2.664,-1.2128,-.1369;1.8686,-1.8546,-1.2598;-.5246,-1.6121,1.3495;-.6897,2.2885,-1.4562;-2.9586,.5999,-.8934;2.0788,-.8639,1.7183;-1.9488,.7821,1.7809;1.9611,1.2961,-1.6764;2.0419,1.8398,1.0563;-.359,2.6405,1.0314;2.6114,-1.2503,-1.1071; 0.5137819 0.4994626 0.3794359 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= 406 405 405 406 406 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= 1.45D-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 3.52306705e-01 -5.87435700e-01 2.23015414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.004805128 -0.000191938 -0.001192516 -0.000544819 0.006548638 0.006268752 0.000719285 -0.008277659 -0.000026717 -0.010041522 0.002081994 -0.005885471 0.001447082 -0.000861884 0.000877912 0.000117931 -0.000392587 0.001128040 0.002806069 -0.000851043 -0.001950547 0.001485891 0.000356131 -0.000886781 -0.001491396 -0.001624549 0.002946101 0.000192282 -0.003291406 -0.001149628 0.005784879 -0.002659244 -0.000725587 0.002371217 0.001150295 0.003821838 0.001013391 0.001747590 0.002873131 0.001400524 -0.003758456 0.000985810 -0.003105131 -0.001601548 -0.000778763 0.000671932 -0.002005935 0.000647893 -0.001099412 -0.001295268 0.000566614 0.001767136 -0.001792231 -0.000205176 -0.001274977 0.000028962 -0.000739661 0.000400235 0.001590602 0.001563924 0.003024784 0.001241825 -0.001727365 0.002058785 -0.000151182 0.004364630 0.000448997 0.001510493 -0.002739421 -0.001933565 0.000702748 0.000001441 -0.002053082 0.002796310 -0.002039715 -0.005679623 -0.000697859 -0.001214064 -0.000812400 0.001755117 -0.001490791 0.000592984 0.005393659 0.000880532 -0.000383276 0.000470284 -0.001765270 -0.000545159 0.001929110 -0.001094142 -0.002144173 0.000149033 -0.001315003 0.010041522 0.002626665 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99837728165 -1012.99837848465 -0.000001202996 -1012.99837844686 0.000000037792 -1012.99837853260 -0.000000085739 -1012.99837853279 -0.000000000194 -1012.99837853283 -0.000000000035 -1012.99837853280 0.000000000025 -1012.99837853 7 1.009876790724e+03 -4.671996724071e+03 1.514248853834e+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) PT45473.800S Wed Mar 13 18:32:21 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.855025 -0.413814 -0.340456 -0.407104 0.296957 0.446485 0.300270 0.484934 0.273707 0.354292 0.317659 0.367303 0.277152 0.392209 0.302832 0.405139 0.335299 0.364523 0.510623 0.449184 0.341418 0.267411 -0.801706 -0.711014 -0.621961 -0.722882 -0.675218 -0.764428 -0.615634 -0.703714 -0.564490 -0.00000 -24.64648 -24.64057 -24.63985 -19.18050 -19.15995 -19.15843 -19.14583 -19.14214 -19.14110 -19.13914 -19.13899 -19.12696 -6.85755 -1.20012 -1.15667 -1.15450 -1.08923 -1.04969 -1.04889 -1.03908 -1.03284 -1.02928 -1.02207 -1.01867 -1.01255 -0.58764 -0.58412 -0.57591 -0.57469 -0.57071 -0.55872 -0.55336 -0.55151 -0.54751 -0.53612 -0.52686 -0.50457 -0.49866 -0.45999 -0.45153 -0.44047 -0.43356 -0.43075 -0.42193 -0.41756 -0.41415 -0.40550 -0.40404 -0.39382 -0.38569 -0.38306 -0.37040 -0.36817 -0.35489 -0.35388 -0.34395 -0.34020 -0.33825 -0.33634 -0.33546 -0.32323 -0.02361 -0.00180 0.00899 0.02866 0.03702 0.06051 0.06843 0.07519 0.07780 0.08898 0.09271 0.10895 0.12171 0.12732 0.13100 0.13179 0.13349 0.14409 0.14869 0.15429 0.16357 0.16893 0.17302 0.18045 0.18363 0.18831 0.19503 0.19812 0.20202 0.21099 0.21193 0.21606 0.21812 0.22163 0.22549 0.23273 0.24201 0.24617 0.24994 0.25123 0.25479 0.25884 0.26150 0.27210 0.27427 0.27881 0.28303 0.29029 0.29442 0.29672 0.30144 0.30784 0.31666 0.32896 0.33159 0.34429 0.35250 0.35963 0.37088 0.37847 0.39205 0.40834 0.42235 0.42711 0.44126 0.44892 0.45171 0.46144 0.46741 0.48523 0.49076 0.50043 0.51153 0.51677 0.52428 0.53272 0.54112 0.54996 0.55627 0.56419 0.56856 0.57356 0.57775 0.58634 0.59485 0.59863 0.60622 0.61000 0.62241 0.63414 0.64526 0.64738 0.65509 0.66835 0.69801 0.78915 0.92019 0.93919 0.94737 0.95865 0.96051 0.96722 0.97484 0.98991 0.99206 0.99911 1.00195 1.01870 1.02446 1.03263 1.03563 1.03888 1.04680 1.05454 1.06117 1.06549 1.07750 1.08591 1.11188 1.11310 1.11959 1.12725 1.13955 1.16810 1.19550 1.23490 1.24432 1.25709 1.26490 1.27574 1.28893 1.29740 1.30452 1.31528 1.31790 1.32560 1.33651 1.36232 1.37363 1.38515 1.38674 1.39212 1.40284 1.40628 1.41615 1.41848 1.43438 1.44580 1.46929 1.47267 1.49833 1.50163 1.51443 1.51860 1.53683 1.54056 1.54339 1.56527 1.57038 1.58404 1.60151 1.61535 1.62430 1.63683 1.64914 1.65871 1.67563 1.68877 1.69729 1.71577 1.72362 1.72718 1.74838 1.76643 1.76915 1.79056 1.80881 1.82500 1.82731 1.85447 1.88121 1.92247 1.98986 2.01183 2.02544 2.03148 2.06214 2.13423 2.14646 2.15889 2.17586 2.19886 2.20736 2.21948 2.24425 2.27811 2.28686 2.31240 2.32923 2.34077 2.37513 2.38861 2.40172 2.44125 2.45025 2.46059 2.49318 2.51362 2.54054 2.63317 2.64684 2.65747 2.66681 2.69029 2.69350 2.69686 2.73398 2.75881 2.77034 2.79484 2.82543 2.84038 2.86117 2.95469 3.04324 3.06671 3.07365 3.07620 3.09802 3.10900 3.11493 3.12225 3.12695 3.13266 3.13766 3.14924 3.15922 3.16410 3.18050 3.18796 3.21843 3.29018 3.29131 3.29791 3.30383 3.32375 3.33076 3.33459 3.35082 3.35332 3.49297 3.50473 3.65595 3.67218 3.67562 3.69272 3.71947 3.72889 3.76136 3.78562 3.80968 3.81565 3.83268 3.84259 3.85200 3.87124 3.87594 3.88175 3.88929 3.90203 3.90735 3.91719 3.92066 3.92276 3.93978 3.95003 3.97041 3.98161 4.09746 4.24002 4.25426 4.37338 4.65544 4.69404 4.97361 4.98528 4.99038 5.00163 5.00758 5.01636 5.03978 5.13155 5.22535 5.30334 5.37530 5.39150 5.40804 5.42536 5.44767 5.45845 5.49236 5.55819 5.63313 5.64188 5.65115 5.65429 5.67160 5.69130 5.72986 5.73058 5.73822 6.34046 6.37196 6.40242 6.44383 6.46318 6.50644 6.57561 6.65472 6.69779 14.57596 49.88175 49.88800 49.89999 49.90590 49.91855 49.93067 49.93620 49.95592 49.97649 66.83569 66.84488 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.786709 -0.362219 -0.369918 -0.385871 0.293694 0.342837 0.302276 0.446304 0.314119 0.362009 0.297557 0.363597 0.322708 0.351626 0.306707 0.414159 0.327756 0.374395 0.467951 0.469901 0.329848 0.282432 -0.748820 -0.598560 -0.682300 -0.725486 -0.629938 -0.771730 -0.627276 -0.668953 -0.585515 -0.00000 -1.42604798e-01 -1.40731063e-01 4.24049623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3625 -0.3577 1.0778 1.1921 -70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487 8.0007 -12.6183 4.6176 -0.2995 5.8676 -14.0487 -53.3203 -24.6270 -4.6449 4.8926 10.8591 -23.0843 23.6882 -22.3772 16.4650 -17.5573 -1345.4058 -1560.9177 -742.6462 -20.8052 128.5868 16.2792 -67.6662 40.1470 -64.4642 -514.5238 -324.5284 -363.4628 -105.6206 -32.9295 19.7366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9983785 2.698E-9 2.784E-5 7.1861205,-10.4057342,3.2196137,1.2008746,-5.349582,8.9756172 C01 [X(B1F3H18O9)] 0.4327895 0.1768719 -0.0370003 -0.000017834 0.000070359 0.000032103 -0.000042738 0.000018351 -0.000008672 -0.000002099 -0.000054350 0.000000455 -0.000012249 -0.000004284 0.000001649 0.000002526 -0.000014936 -0.000016709 0.000058704 0.000013039 0.000003609 -0.000010717 -0.000002086 -0.000023900 -0.000005880 -0.000026545 0.000064086 -0.000005732 -0.000003777 0.000031285 -0.000008770 -0.000022972 0.000002690 0.000004101 -0.000036207 0.000033717 -0.000017048 0.000008262 -0.000024852 0.000006289 -0.000018482 -0.000009813 -0.000024922 -0.000029069 0.000001744 -0.000007661 0.000001222 -0.000010948 0.000031155 -0.000019355 0.000012870 -0.000048787 0.000045767 -0.000010761 0.000042768 -0.000021865 0.000008779 -0.000050030 -0.000025653 -0.000046585 0.000010986 0.000000914 0.000018077 -0.000043407 0.000013767 -0.000006515 -0.000006962 0.000005229 0.000020567 0.000058258 -0.000010593 0.000008052 -0.000036902 0.000017282 -0.000036510 0.000013321 0.000028161 -0.000064285 0.000016112 0.000017944 0.000038500 0.000027275 0.000075033 0.000037691 0.000006212 -0.000005787 -0.000002496 0.000030137 -0.000030207 -0.000017505 0.000014777 0.000033769 -0.000017824 0.000019117 -0.000022932 -0.000018499 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9666,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9-agua-BF3/ CONF18 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9667,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; Optimization 9-agua-BF3/ CONF18 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 6 6 7 8 8 9 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 23 24 25 26 24 30 25 24 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 26 31 31 1.4262 1.4057 1.4049 1.4744 0.9629 0.9745 1.9533 0.962 1.5036 1.0384 0.9622 0.9781 0.9772 1.7578 0.9876 0.9745 1.8559 0.9798 0.9624 0.9951 1.7064 1.8399 0.9799 1.8216 0.9784 1.5399 1.0263 1.5061 1.0347 1.9764 0.9723 0.9696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 28 26 1 1 1 5 5 12 6 6 8 6 6 9 7 7 7 12 12 18 13 13 14 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 21 18 21 21 14 19 19 16 17 17 18 20 20 19 20 20 21 22 22 109.4284 108.799 110.3081 110.2319 111.57 106.434 161.7653 158.0376 110.6982 105.8655 103.2462 116.3758 115.1349 104.3009 104.2686 106.6313 104.3922 123.7895 107.0901 106.8165 107.0509 123.1375 122.3651 110.1672 101.2801 90.3584 104.3672 103.1295 110.0321 106.3105 120.637 96.7536 104.7236 103.5066 111.4961 104.71 104.3019 108.5711 104.5806 108.828 102.8671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 29 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 20 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 30 1 1 8 6 2 4 4 1 1 1 8 6 2 4 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.2259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1301 171.7296 166.9286 183.7599 167.5806 173.2021 174.8746 156.5869 177.2394 187.2365 179.9013 191.2202 183.7635 173.2667 188.8612 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 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 7 7 12 12 21 21 13 13 14 14 15 15 17 17 29 29 28 28 17 17 18 18 31 31 31 26 26 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 17 17 17 17 29 29 29 29 21 21 21 21 21 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 29 29 29 29 29 29 30 30 30 30 31 31 31 31 28 28 29 29 30 30 30 30 26 26 26 31 31 5 12 14 5 12 14 5 12 14 7 18 21 7 18 21 7 18 21 13 19 13 19 13 19 9 11 9 11 19 20 19 20 17 20 17 20 17 20 8 20 8 20 21 22 21 22 15 16 18 20 8 19 8 19 7 12 18 16 22 57.9788 -175.0724 -65.7601 -63.8701 63.0786 172.3909 175.8445 -57.2067 52.1056 -142.7181 78.9732 -13.1363 -19.7494 -158.0582 109.8324 110.1641 -28.1446 -120.2541 27.912 -78.4466 -91.6914 161.95 136.9376 30.5791 125.0757 -103.5269 -128.5416 2.8559 7.2609 119.1475 -103.0068 8.8798 138.1375 -114.559 -92.6126 14.6908 8.354 115.6575 -20.9239 -129.8995 88.2664 -20.7092 129.2569 -122.0378 6.8551 115.5604 174.2632 -72.2322 67.8195 -49.1025 3.1517 112.1441 -107.0966 1.8958 160.7865 42.0751 -68.584 52.4358 -61.2346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00078 0.00150 0.00272 0.00294 0.00312 0.00356 0.00431 0.00440 0.00540 0.00573 0.00674 0.00712 0.00778 0.00894 0.00945 0.01001 0.01072 0.01145 0.01258 0.01306 0.01376 0.01415 0.01474 0.01551 0.01712 0.01811 0.01925 0.01993 0.02067 0.02108 0.02184 0.02319 0.02515 0.02636 0.02826 0.03094 0.03194 0.03389 0.03427 0.03535 0.03935 0.04324 0.04463 0.05010 0.05165 0.05996 0.06083 0.06518 0.06888 0.07239 0.07742 0.08427 0.08673 0.09198 0.09792 0.11558 0.16550 0.18160 0.19404 0.21693 0.24697 0.26581 0.28204 0.32787 0.34919 0.35391 0.37111 0.39264 0.40168 0.42191 0.44387 0.45499 0.46312 0.46422 0.47224 0.48063 0.49525 0.50462 0.50880 0.53483 0.53897 0.54010 0.54031 0.61250 1.25267 2.30812 Angle between quadratic step and forces= 78.05 degrees. 1 2 3 0.00150954 0.00000540 0.00000000 0.00000759 0.00000124 0.00000124 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 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 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 2.69522 2.65629 2.65486 2.78614 1.81960 1.84160 3.69121 1.81800 2.84140 1.96233 1.81837 1.84827 1.84660 3.32171 1.86624 1.84155 3.50712 1.85150 1.81868 1.88050 3.22470 3.47685 1.85169 3.44241 1.84893 2.91002 1.93949 2.84610 1.95539 3.73485 1.83732 1.83230 1.90989 1.89890 1.92524 1.92391 1.94726 1.85762 2.82334 2.75828 1.93205 1.84770 1.80199 2.03114 2.00948 1.82039 1.81983 1.86107 1.82199 2.16054 1.86907 1.86430 1.86839 2.14916 2.13567 1.92278 1.76767 1.57705 1.82155 1.79995 1.92042 1.85547 2.10551 1.68867 1.82777 1.80653 1.94597 1.82753 1.82041 1.89492 1.82528 1.89941 1.79537 3.16299 2.98678 2.99725 2.91345 3.20722 2.92483 3.02295 3.05214 2.73296 3.09341 3.26789 3.13987 3.33742 3.20728 3.02408 3.29625 1.01192 -3.05559 -1.14773 -1.11474 1.10093 3.00879 3.06907 -0.99845 0.90941 -2.49090 1.37834 -0.22927 -0.34469 -2.75864 1.91694 1.92273 -0.49122 -2.09883 0.48716 -1.36915 -1.60032 2.82656 2.39001 0.53371 2.18298 -1.80688 -2.24347 0.04985 0.12673 2.07952 -1.79781 0.15498 2.41095 -1.99943 -1.61640 0.25640 0.14581 2.01860 -0.36519 -2.26717 1.54054 -0.36144 2.25596 -2.12996 0.11964 2.01691 3.04147 -1.26069 1.18367 -0.85700 0.05501 1.95728 -1.86919 0.03309 2.80625 0.73435 -1.19702 0.91518 -1.06875 -0.00001 0.00005 0.00001 0.00005 -0.00000 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00009 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00010 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00008 0.00001 0.00007 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00030 0.00004 -0.00016 -0.00003 0.00017 -0.00238 0.00000 -0.00266 0.00083 0.00006 0.00007 0.00013 0.00034 -0.00006 -0.00006 0.00355 -0.00010 0.00002 0.00009 -0.00037 0.00197 -0.00007 -0.00319 0.00019 0.00335 -0.00078 0.00013 0.00001 0.00126 -0.00007 0.00007 -0.00019 -0.00008 0.00036 -0.00011 0.00002 0.00001 -0.00185 -0.00008 0.00031 -0.00031 -0.00078 -0.00024 0.00221 -0.00148 -0.00166 0.00010 0.00044 -0.00140 -0.00077 -0.00005 0.00038 -0.00183 0.00080 0.00089 0.00078 -0.00060 -0.00027 -0.00064 -0.00045 -0.00003 -0.00020 0.00094 0.00016 -0.00054 -0.00064 0.00024 0.00002 -0.00027 -0.00135 -0.00045 0.00010 0.00235 0.00127 0.00009 -0.00012 0.00008 0.00249 -0.00014 0.00007 0.00106 -0.00004 0.00074 -0.00015 -0.00043 -0.00112 -0.00035 0.00003 0.00257 0.00226 0.00023 0.00255 0.00224 0.00021 0.00266 0.00236 0.00033 -0.00380 -0.00273 -0.00231 -0.00409 -0.00302 -0.00260 -0.00239 -0.00132 -0.00091 0.00098 0.00195 0.00011 0.00107 0.00003 0.00099 0.00129 -0.00132 0.00161 -0.00100 -0.00049 -0.00044 -0.00038 -0.00034 -0.00029 -0.00027 -0.00087 -0.00084 0.00002 0.00004 -0.00080 -0.00079 -0.00157 -0.00155 0.00018 -0.00048 -0.00003 -0.00069 0.00699 0.00753 -0.00856 -0.00769 0.00309 0.00333 0.00342 0.00366 -0.00048 -0.00208 -0.00293 0.00302 0.00396 0.00001 0.00030 0.00004 -0.00016 -0.00003 0.00017 -0.00238 0.00000 -0.00266 0.00083 0.00006 0.00007 0.00013 0.00034 -0.00006 -0.00006 0.00355 -0.00010 0.00002 0.00009 -0.00037 0.00198 -0.00006 -0.00318 0.00019 0.00335 -0.00078 0.00013 0.00001 0.00126 -0.00008 0.00007 -0.00019 -0.00008 0.00036 -0.00011 0.00002 0.00001 -0.00186 -0.00007 0.00031 -0.00031 -0.00078 -0.00024 0.00221 -0.00148 -0.00166 0.00010 0.00045 -0.00140 -0.00077 -0.00005 0.00038 -0.00183 0.00080 0.00089 0.00078 -0.00060 -0.00028 -0.00064 -0.00045 -0.00003 -0.00020 0.00094 0.00016 -0.00054 -0.00064 0.00024 0.00002 -0.00027 -0.00135 -0.00045 0.00011 0.00235 0.00127 0.00009 -0.00011 0.00008 0.00250 -0.00014 0.00007 0.00106 -0.00004 0.00074 -0.00015 -0.00043 -0.00112 -0.00035 0.00003 0.00257 0.00226 0.00023 0.00255 0.00224 0.00021 0.00266 0.00236 0.00033 -0.00380 -0.00273 -0.00231 -0.00409 -0.00302 -0.00260 -0.00239 -0.00132 -0.00091 0.00098 0.00195 0.00010 0.00107 0.00003 0.00099 0.00129 -0.00132 0.00161 -0.00100 -0.00049 -0.00045 -0.00038 -0.00034 -0.00029 -0.00026 -0.00087 -0.00084 0.00002 0.00004 -0.00080 -0.00079 -0.00157 -0.00155 0.00017 -0.00048 -0.00004 -0.00069 0.00699 0.00753 -0.00856 -0.00769 0.00309 0.00333 0.00342 0.00366 -0.00047 -0.00208 -0.00293 0.00302 0.00396 2.69523 2.65659 2.65490 2.78598 1.81958 1.84177 3.68883 1.81800 2.83874 1.96316 1.81842 1.84834 1.84673 3.32204 1.86618 1.84150 3.51067 1.85140 1.81870 1.88059 3.22433 3.47882 1.85162 3.43923 1.84912 2.91337 1.93871 2.84623 1.95540 3.73611 1.83725 1.83237 1.90970 1.89882 1.92560 1.92380 1.94728 1.85764 2.82148 2.75820 1.93236 1.84739 1.80121 2.03091 2.01170 1.81891 1.81817 1.86117 1.82243 2.15914 1.86830 1.86425 1.86877 2.14732 2.13647 1.92367 1.76845 1.57645 1.82127 1.79931 1.91997 1.85544 2.10531 1.68961 1.82793 1.80599 1.94534 1.82777 1.82043 1.89465 1.82392 1.89896 1.79547 3.16534 2.98805 2.99734 2.91334 3.20729 2.92733 3.02281 3.05221 2.73402 3.09337 3.26863 3.13972 3.33699 3.20616 3.02373 3.29628 1.01449 -3.05333 -1.14750 -1.11220 1.10317 3.00900 3.07173 -0.99609 0.90974 -2.49470 1.37561 -0.23158 -0.34878 -2.76166 1.91433 1.92034 -0.49254 -2.09974 0.48814 -1.36720 -1.60021 2.82763 2.39004 0.53470 2.18427 -1.80821 -2.24186 0.04885 0.12624 2.07907 -1.79819 0.15464 2.41067 -1.99970 -1.61726 0.25556 0.14582 2.01865 -0.36599 -2.26796 1.53897 -0.36300 2.25613 -2.13044 0.11961 2.01622 3.04845 -1.25316 1.17511 -0.86469 0.05810 1.96062 -1.86577 0.03675 2.80578 0.73227 -1.19995 0.91820 -1.06478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.006538 0.001510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.868004e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1134.9096239377 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) -0.0369229572 0.000000 1.426248 0.000000 1.405650 2.311655 0.000000 1.404890 2.302020 2.305518 0.000000 2.025944 2.580217 2.630348 3.153063 0.000000 3.667891 3.717407 4.689184 2.534932 5.218523 0.000000 4.088021 5.424374 4.141919 4.201655 3.616701 6.281171 0.000000 4.276755 4.759360 5.376674 3.097029 5.319580 1.983140 5.496492 0.000000 4.149692 3.278201 5.291597 3.840195 5.267364 2.613789 7.623336 4.034146 0.000000 3.913600 4.445738 4.635291 2.522268 5.555616 1.565863 5.714163 1.987082 4.146811 0.000000 2.611748 1.782101 3.745808 2.515888 3.885098 2.427370 6.309864 3.786470 1.557187 3.649527 0.000000 2.584665 3.893144 2.945396 2.782128 2.349632 4.958658 1.567800 4.463832 6.096622 4.645703 4.754193 0.000000 3.284578 3.104553 4.689519 3.054098 3.665209 2.872030 5.624285 2.907558 2.628001 3.946583 2.245220 4.217253 0.000000 2.621451 2.966935 3.936061 2.713939 2.426840 3.679255 4.217117 3.340719 3.929284 4.271891 3.000851 2.854067 1.543844 0.000000 5.108760 6.046571 5.215851 3.875956 6.697739 4.072877 5.627704 4.008283 6.562641 2.532403 5.807566 5.121260 6.170615 6.021903 0.000000 3.720471 4.813352 3.719134 2.666327 5.253152 3.789063 4.370309 3.841865 6.000007 2.510622 4.944360 3.734691 5.360760 4.949770 1.566655 0.000000 4.446589 5.582217 4.934181 3.325166 5.423968 3.931860 3.865801 2.842340 6.271979 2.732388 5.433265 3.504936 4.917110 4.431334 2.473060 2.192258 0.000000 4.092593 5.349145 4.599867 3.379543 4.497589 4.620719 2.481923 3.425111 6.543545 3.798740 5.531869 2.352477 4.682232 3.761705 3.843913 3.042087 1.550731 0.000000 3.933727 4.406829 5.192188 3.195850 4.354786 2.959323 4.834239 1.634908 4.130299 3.319484 3.716687 3.771011 2.000689 2.089242 5.186195 4.611474 3.436752 3.250412 0.000000 4.398815 5.252315 5.365927 3.385481 5.021967 3.400885 4.285883 1.637038 5.340861 2.939074 4.769261 3.609031 3.541873 3.265332 4.066214 3.712481 1.979348 2.074983 1.673474 0.000000 3.327495 4.714037 2.935095 3.027995 4.171501 5.147915 2.620559 4.964658 6.866924 4.247206 5.507781 2.375924 5.672507 4.701752 3.592598 2.166236 3.007902 2.696215 5.046705 4.292920 0.000000 2.752138 3.925209 1.980181 2.613736 4.099364 4.790748 3.834324 5.204873 6.244147 4.085004 4.834630 3.110099 5.593488 4.854094 3.705563 2.218117 3.862046 3.864912 5.433691 4.993411 1.518330 0.000000 1.474364 2.380666 2.381892 2.306396 0.962892 4.397684 3.246219 4.412769 4.811047 4.635615 3.419073 1.757771 3.118446 1.855886 5.803744 4.406844 4.499945 3.672848 3.559625 4.119834 3.540657 3.548900 0.000000 4.189879 4.493159 5.126580 2.885126 5.702588 0.974533 6.194211 1.503603 3.536655 0.978061 3.359088 5.038085 3.441016 4.080188 3.446489 3.451553 3.314259 4.238997 2.921253 2.917136 5.024588 4.873248 4.807637 0.000000 3.350794 2.718798 4.562482 2.936988 4.535986 1.953305 6.685265 3.272898 0.962237 3.416832 0.977176 5.171374 1.949354 3.122450 5.807612 5.156803 5.367132 5.590140 3.328110 4.475242 5.955871 5.427841 3.980937 2.883788 0.000000 3.374254 4.748935 3.543049 3.300722 3.320086 5.353154 0.962044 4.651396 6.809343 4.761589 5.510149 0.987571 4.939396 3.645216 4.788913 3.499913 3.079518 1.821647 4.138785 3.563938 1.976396 3.145605 2.733853 5.261122 5.860034 0.000000 3.379635 3.532934 4.750132 3.185843 3.387075 3.417308 4.952210 2.907621 3.596500 4.185734 3.052173 3.671770 0.974508 0.979771 6.178520 5.312704 4.573982 4.093729 1.539914 3.073171 5.379167 5.547119 2.818993 3.785867 2.864403 4.351422 0.000000 4.243590 5.214915 4.490614 2.981377 5.788458 3.392472 4.916344 3.268165 5.843161 1.903008 5.007053 4.264661 5.264080 5.062030 0.962405 0.995116 1.839869 3.110020 4.315448 3.294381 3.026352 3.179468 4.877770 2.838986 5.030069 4.025411 5.244444 0.000000 4.574477 5.718691 5.191054 3.611684 5.199086 4.290843 3.456416 2.870995 6.429879 3.355667 5.604831 3.222530 4.707066 4.074073 3.452374 3.037045 0.979871 0.978412 3.037124 1.506093 3.336021 4.363792 4.311506 3.738358 5.508584 2.783820 4.191606 2.787448 0.000000 4.481261 5.069908 5.622819 3.482252 5.137896 2.907135 5.061434 1.038420 4.610624 2.896504 4.287423 4.168609 2.886048 3.032791 4.588327 4.292417 2.859749 3.039246 1.026332 1.034749 5.034995 5.515189 4.267673 2.533974 3.824488 4.323825 2.557823 3.810831 2.531064 0.000000 3.416082 4.680361 2.862765 2.992760 4.642538 4.961473 3.586602 5.081635 6.733705 3.988595 5.403832 3.159140 5.910693 5.138551 3.124851 1.706438 3.257240 3.363924 5.413251 4.681832 0.972269 0.969613 4.000007 4.852041 5.873209 2.900986 5.767693 2.689152 3.814869 5.341779 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6302,-1.682,-.1195;-1.9836,-1.9086,-.5083;.1846,-2.698,-.6484;-.2227,-.4291,-.6073;-.8525,-2.4225,1.7532;-1.4093,1.6319,-1.4848;2.5007,-1.2772,2.4777;-.5226,2.5915,.0071;-3.8363,.6837,-1.2789;.1306,1.8157,-1.7017;-2.7136,-.3443,-.9508;1.1471,-1.1901,1.6916;-2.5359,.7459,1.004;-1.4803,-.0784,1.772;2.571,1.6172,-2.3481;2.1457,.3237,-1.5733;2.1906,1.7488,.092;2.1252,.9305,1.4076;-.9713,1.9185,1.4279;.624,2.3392,1.1479;2.664,-1.2128,-.1369;1.8686,-1.8546,-1.2598;-.5246,-1.6121,1.3495;-.6897,2.2885,-1.4562;-2.9586,.5999,-.8934;2.0788,-.8639,1.7183;-1.9488,.7821,1.7809;1.9611,1.2961,-1.6764;2.0419,1.8398,1.0563;-.359,2.6405,1.0314;2.6114,-1.2503,-1.1071; 0.5137819 0.4994626 0.3794359 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= 1.45D-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 -1012.99837853279 -1012.99837853 1 1.009876795283e+03 -4.671996721074e+03 1.514248846277e+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= 880000000 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 84.47% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.47D+01 1.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.04D+00 1.81D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.96D-02 1.28D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.14D-07 4.52D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.38D-10 1.13D-06. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.95D-13 3.19D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.17D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.288 -0.636 91.948 0.781 -2.788 89.823 113.377 0.391 110.734 1.242 -3.300 109.759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10106.400S Wed Mar 13 18:53:30 2024 -24.64648 -24.64057 -24.63985 -19.18050 -19.15995 -19.15843 -19.14583 -19.14214 -19.14110 -19.13914 -19.13899 -19.12696 -6.85755 -1.20012 -1.15667 -1.15450 -1.08923 -1.04969 -1.04889 -1.03908 -1.03284 -1.02928 -1.02207 -1.01867 -1.01255 -0.58764 -0.58412 -0.57591 -0.57469 -0.57071 -0.55872 -0.55336 -0.55151 -0.54751 -0.53612 -0.52686 -0.50457 -0.49866 -0.45999 -0.45153 -0.44047 -0.43356 -0.43075 -0.42193 -0.41756 -0.41415 -0.40550 -0.40404 -0.39382 -0.38569 -0.38306 -0.37040 -0.36817 -0.35489 -0.35388 -0.34395 -0.34020 -0.33825 -0.33634 -0.33546 -0.32323 -0.02361 -0.00180 0.00899 0.02866 0.03702 0.06051 0.06843 0.07519 0.07780 0.08898 0.09271 0.10895 0.12171 0.12732 0.13100 0.13179 0.13349 0.14409 0.14869 0.15429 0.16357 0.16893 0.17302 0.18045 0.18363 0.18831 0.19503 0.19812 0.20202 0.21099 0.21193 0.21606 0.21812 0.22163 0.22549 0.23273 0.24201 0.24617 0.24994 0.25123 0.25479 0.25884 0.26150 0.27210 0.27427 0.27881 0.28303 0.29029 0.29442 0.29672 0.30144 0.30784 0.31666 0.32896 0.33159 0.34429 0.35250 0.35963 0.37088 0.37847 0.39205 0.40834 0.42235 0.42711 0.44126 0.44892 0.45171 0.46144 0.46741 0.48523 0.49076 0.50043 0.51153 0.51677 0.52428 0.53272 0.54112 0.54996 0.55627 0.56419 0.56856 0.57356 0.57775 0.58634 0.59485 0.59863 0.60622 0.61000 0.62241 0.63414 0.64526 0.64738 0.65509 0.66835 0.69801 0.78915 0.92019 0.93919 0.94737 0.95865 0.96051 0.96722 0.97484 0.98991 0.99206 0.99911 1.00195 1.01870 1.02446 1.03263 1.03563 1.03888 1.04680 1.05454 1.06117 1.06549 1.07750 1.08591 1.11188 1.11310 1.11959 1.12725 1.13955 1.16809 1.19550 1.23490 1.24432 1.25709 1.26490 1.27574 1.28893 1.29740 1.30452 1.31528 1.31790 1.32560 1.33651 1.36232 1.37363 1.38515 1.38674 1.39212 1.40284 1.40628 1.41615 1.41848 1.43438 1.44580 1.46929 1.47267 1.49833 1.50163 1.51443 1.51860 1.53683 1.54056 1.54339 1.56527 1.57038 1.58404 1.60151 1.61535 1.62430 1.63683 1.64914 1.65871 1.67563 1.68877 1.69729 1.71577 1.72362 1.72718 1.74838 1.76643 1.76915 1.79056 1.80881 1.82500 1.82731 1.85447 1.88121 1.92247 1.98986 2.01183 2.02544 2.03148 2.06214 2.13423 2.14646 2.15889 2.17586 2.19886 2.20736 2.21948 2.24425 2.27811 2.28686 2.31240 2.32923 2.34077 2.37513 2.38861 2.40172 2.44125 2.45025 2.46059 2.49318 2.51362 2.54054 2.63317 2.64684 2.65747 2.66681 2.69029 2.69350 2.69686 2.73398 2.75881 2.77034 2.79484 2.82543 2.84038 2.86117 2.95469 3.04324 3.06671 3.07365 3.07620 3.09802 3.10900 3.11493 3.12225 3.12695 3.13266 3.13766 3.14924 3.15922 3.16410 3.18050 3.18796 3.21843 3.29018 3.29131 3.29791 3.30383 3.32375 3.33076 3.33459 3.35082 3.35332 3.49297 3.50473 3.65595 3.67218 3.67562 3.69272 3.71947 3.72889 3.76136 3.78562 3.80968 3.81565 3.83268 3.84259 3.85200 3.87124 3.87594 3.88175 3.88929 3.90203 3.90735 3.91719 3.92066 3.92276 3.93978 3.95003 3.97041 3.98161 4.09746 4.24002 4.25426 4.37338 4.65544 4.69404 4.97361 4.98528 4.99038 5.00163 5.00758 5.01636 5.03978 5.13155 5.22535 5.30334 5.37530 5.39150 5.40804 5.42536 5.44767 5.45845 5.49236 5.55819 5.63313 5.64188 5.65115 5.65429 5.67160 5.69130 5.72986 5.73058 5.73822 6.34046 6.37196 6.40242 6.44383 6.46318 6.50644 6.57561 6.65472 6.69779 14.57596 49.88175 49.88800 49.89999 49.90590 49.91855 49.93067 49.93620 49.95592 49.97649 66.83569 66.84488 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.786709 -0.362219 -0.369918 -0.385871 0.293695 0.342837 0.302276 0.446304 0.314120 0.362009 0.297558 0.363597 0.322708 0.351626 0.306707 0.414159 0.327756 0.374395 0.467951 0.469901 0.329848 0.282432 -0.748821 -0.598560 -0.682300 -0.725486 -0.629938 -0.771730 -0.627276 -0.668953 -0.585515 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.786709 -0.362219 -0.369918 -0.385871 -0.455126 0.106286 -0.070623 -0.059612 0.044396 -0.050864 0.074874 0.715203 0.026765 0.00000 -1.42604799e-01 -1.40731508e-01 4.24049449e-01 9.72884437e+01 -6.36180851e-01 9.19479158e+01 7.80704480e-01 -2.78840876e+00 8.98225146e+01 -6.3321 -5.9691 -3.2246 -0.0003 0.0003 0.0005 50.6576 61.4157 71.6038 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 50.6519 61.4144 71.6036 78.0029 80.5583 88.3581 102.3686 110.1845 112.9825 131.6514 145.9482 149.9045 157.5538 170.5980 179.0665 190.3346 199.9113 211.7788 224.2265 237.7902 285.5413 303.4574 317.9565 329.4203 342.1309 354.1187 364.7442 370.9443 386.3564 395.2758 400.0730 449.1642 465.1426 486.5646 497.3504 518.9280 543.4444 556.9984 564.3376 603.3918 649.6074 659.8076 703.5798 725.1756 740.3643 745.5730 758.4966 781.7564 812.3254 851.0824 873.5128 953.1691 962.1728 998.5580 1001.5544 1023.9556 1049.9183 1071.9465 1175.4452 1420.2831 1629.8347 1649.2720 1661.0603 1673.9555 1698.5829 1715.3935 1731.2782 1814.9402 1862.0858 2431.8117 2555.4459 2824.8735 3237.7202 3370.4903 3530.7821 3539.9916 3567.6033 3584.2721 3588.0286 3642.2501 3677.4845 3686.4109 3760.8551 3854.9659 3872.0224 3878.3196 3879.9235 7.3532 8.0438 8.7956 6.3993 7.3241 7.3053 6.3610 9.0861 6.9700 6.9763 5.4837 5.6057 5.0452 5.8575 5.4306 5.9434 6.1056 4.9646 5.4850 5.4136 2.4038 1.7908 3.5012 1.9104 1.5512 4.5862 6.3552 1.1692 3.9669 1.2889 1.0889 1.3364 1.2007 3.5963 3.3714 4.9439 1.1518 1.0759 1.4416 1.1154 1.0421 1.0576 1.0589 1.1850 1.1242 2.9891 1.0598 1.1748 1.1649 1.0728 1.1038 1.2875 1.5333 1.6274 1.1447 1.8205 7.5950 1.0453 2.1520 1.1040 1.0776 1.0751 1.0736 1.0718 1.0759 1.0700 1.0651 1.0320 1.0443 1.1189 1.1055 1.0321 1.0669 1.0654 1.0556 1.0614 1.0689 1.0553 1.0619 1.0740 1.0723 1.0540 1.0736 1.0653 1.0660 1.0671 1.0695 0.0111 0.0179 0.0266 0.0229 0.0280 0.0336 0.0393 0.0650 0.0524 0.0712 0.0688 0.0742 0.0738 0.1004 0.1026 0.1269 0.1438 0.1312 0.1625 0.1804 0.1155 0.0972 0.2085 0.1221 0.1070 0.3388 0.4981 0.0948 0.3489 0.1187 0.1027 0.1589 0.1531 0.5016 0.4913 0.7844 0.2004 0.1967 0.2705 0.2393 0.2591 0.2713 0.3089 0.3672 0.3631 0.9790 0.3592 0.4230 0.4529 0.4578 0.4962 0.6892 0.8364 0.9561 0.6765 1.1246 4.9328 0.7077 1.7519 1.3121 1.6866 1.7230 1.7453 1.7695 1.8290 1.8551 1.8810 2.0028 2.1335 3.8987 4.2534 4.8523 6.5895 7.1313 7.7533 7.8367 8.0154 7.9878 8.0548 8.3946 8.5443 8.4393 8.9466 9.3278 9.4166 9.4570 9.4863 3.2297 3.1716 1.2985 0.5161 2.6402 0.5928 1.3509 1.1094 1.8824 1.7159 0.8689 0.4604 0.2777 1.1111 1.8904 7.6805 10.4823 3.0337 33.6624 30.8438 45.7667 11.4683 47.0219 39.3850 19.6389 78.1120 15.8490 61.0124 25.0803 29.6304 13.7085 6.5024 156.9957 16.1147 32.8260 3.3116 13.3690 38.8041 21.1981 143.0981 6.4381 86.1643 22.5326 245.7710 166.0558 49.4834 195.9842 149.6618 51.0862 92.6120 64.6355 127.7266 182.4462 111.4247 156.0139 479.0322 405.1649 37.1314 278.4709 382.3501 101.2377 82.9648 81.7734 17.7511 58.2080 46.6772 58.3553 17.1495 104.1121 1921.7538 2211.0083 897.1687 947.0356 936.6182 377.7644 299.2432 655.1146 535.8014 262.6216 432.8532 696.8556 348.5791 262.9910 51.8841 65.2387 109.4332 70.5299 -0.03 -0.06 -0.15 -0.04 -0.09 -0.12 -0.02 -0.06 -0.12 -0.06 -0.07 -0.21 -0.02 0.02 -0.12 -0.02 -0.09 0.10 -0.20 0.17 0.18 0.04 0.05 -0.00 -0.11 0.02 0.33 -0.03 -0.10 0.04 -0.12 -0.04 0.16 -0.10 0.12 0.00 0.11 0.07 0.13 0.18 0.04 -0.02 0.00 -0.09 0.02 0.02 -0.04 0.10 0.07 0.07 0.00 0.02 0.15 0.05 0.12 0.09 0.03 0.09 0.15 -0.02 -0.01 0.02 0.19 0.06 -0.04 0.17 -0.01 0.00 -0.15 -0.02 -0.08 0.03 -0.08 -0.03 0.25 -0.12 0.16 0.12 0.19 0.05 0.07 0.02 -0.05 0.05 0.07 0.13 0.00 0.07 0.11 -0.01 0.04 -0.02 0.19 0.05 0.09 -0.00 0.08 0.16 -0.14 0.07 0.15 -0.11 0.10 0.16 0.23 -0.05 -0.20 -0.13 -0.12 0.02 -0.05 -0.12 0.10 0.23 -0.06 -0.09 -0.07 -0.07 0.06 0.13 -0.12 -0.07 -0.11 -0.03 0.08 0.07 -0.06 -0.05 0.12 -0.04 -0.07 0.15 -0.03 -0.10 0.10 -0.07 -0.16 -0.16 -0.02 -0.11 -0.05 -0.06 -0.12 -0.17 -0.04 -0.07 -0.13 0.01 -0.10 -0.03 -0.00 -0.11 -0.13 0.08 0.00 0.15 0.12 -0.07 0.16 -0.05 -0.13 0.01 -0.08 -0.02 -0.09 -0.06 0.07 0.11 -0.08 -0.01 0.15 0.00 -0.08 0.11 -0.08 -0.14 -0.16 -0.02 -0.08 -0.17 -0.02 -0.11 -0.08 0.10 -0.05 0.15 0.03 -0.03 0.01 0.12 -0.10 -0.27 0.17 -0.05 0.27 0.10 -0.06 0.00 -0.33 0.11 0.03 -0.07 0.05 0.16 -0.14 -0.13 -0.08 0.05 0.11 0.10 0.03 -0.10 0.05 -0.09 0.07 0.06 0.08 -0.06 0.02 -0.17 -0.05 -0.01 0.02 0.18 -0.00 -0.04 0.14 0.01 -0.15 0.06 -0.12 -0.09 0.04 -0.11 -0.02 -0.08 -0.08 -0.03 -0.13 -0.10 0.07 0.13 0.09 0.09 0.02 0.03 -0.04 0.05 -0.09 0.06 0.02 -0.11 -0.26 0.08 0.03 -0.07 0.06 0.13 0.03 -0.07 0.06 -0.16 -0.10 -0.06 0.00 0.17 0.01 -0.13 0.03 -0.11 0.04 -0.11 -0.07 0.11 0.11 0.09 0.02 0.06 -0.09 0.00 0.08 -0.01 0.02 -0.02 -0.01 0.07 0.12 0.03 -0.06 0.09 -0.05 -0.07 0.15 -0.00 0.03 -0.19 -0.09 0.07 -0.25 -0.08 0.01 -0.08 -0.15 -0.20 -0.06 0.24 0.02 -0.14 -0.11 -0.19 -0.07 0.16 0.05 -0.12 -0.03 -0.09 0.07 0.07 -0.02 0.12 0.03 0.18 0.14 0.17 0.17 0.06 0.04 0.04 -0.09 0.13 -0.05 -0.14 0.10 -0.07 0.04 -0.10 -0.04 -0.07 -0.07 0.07 -0.04 -0.05 0.04 0.07 -0.08 -0.02 0.12 -0.01 -0.01 -0.15 -0.16 -0.18 -0.07 0.20 0.07 -0.19 -0.05 -0.05 0.11 0.04 0.15 0.07 0.11 -0.05 -0.13 0.12 -0.01 -0.02 -0.16 0.07 0.03 -0.05 -0.08 -0.08 0.06 -0.06 -0.13 0.01 0.00 0.04 -0.04 -0.15 0.00 0.19 -0.10 -0.22 0.01 0.13 -0.09 -0.09 -0.10 0.00 -0.02 0.11 -0.08 -0.11 0.05 -0.01 0.03 0.11 0.05 -0.13 0.02 -0.06 -0.01 -0.14 -0.04 0.04 0.11 -0.02 -0.02 0.03 -0.05 0.05 0.08 0.20 -0.09 0.09 0.21 -0.05 0.21 0.10 0.01 0.06 -0.00 -0.05 0.14 -0.07 -0.08 0.13 -0.02 -0.09 -0.17 0.18 0.01 -0.12 0.25 -0.06 -0.11 -0.20 0.07 0.07 -0.03 -0.11 0.07 -0.05 -0.01 -0.16 0.02 0.02 0.10 -0.02 -0.01 0.11 0.22 -0.05 0.17 0.03 0.01 0.12 -0.07 -0.11 -0.12 0.24 0.00 -0.00 0.05 -0.02 -0.01 -0.10 0.10 0.07 0.12 -0.06 -0.17 0.07 -0.09 0.04 0.12 0.00 -0.14 0.13 0.05 0.03 -0.13 0.23 0.10 0.04 0.04 -0.09 -0.15 -0.12 -0.15 0.08 -0.01 -0.02 -0.08 -0.12 0.09 -0.07 0.12 0.04 0.05 -0.18 0.01 0.05 -0.12 -0.20 -0.05 -0.07 -0.16 -0.00 0.03 0.06 -0.18 -0.02 0.15 -0.15 0.02 0.10 0.00 -0.01 0.14 -0.11 0.00 0.09 0.04 0.16 0.01 0.03 0.22 0.09 0.08 -0.03 -0.11 0.10 0.05 -0.07 -0.09 -0.15 0.10 -0.12 0.20 0.01 0.05 -0.15 -0.19 -0.02 -0.05 0.13 -0.17 -0.01 0.17 -0.03 0.03 -0.01 0.08 0.17 0.03 -0.06 0.02 0.02 -0.02 0.02 0.01 -0.02 -0.10 0.03 -0.01 0.12 -0.04 -0.14 -0.02 -0.06 0.09 -0.02 0.07 -0.10 -0.01 -0.04 0.25 -0.10 0.06 -0.04 0.09 -0.06 0.05 -0.02 0.11 -0.01 0.01 0.03 -0.20 0.03 0.21 0.01 -0.06 0.25 0.12 -0.01 -0.08 0.00 0.16 -0.12 -0.03 0.07 -0.16 -0.11 0.09 -0.25 -0.06 0.11 -0.00 0.27 -0.10 -0.07 0.22 -0.06 -0.01 -0.05 -0.03 -0.02 -0.04 -0.03 0.06 -0.16 0.01 -0.06 0.09 -0.08 0.10 -0.01 0.01 0.01 -0.12 0.01 0.22 0.10 -0.07 -0.12 -0.03 0.11 -0.19 -0.07 0.08 -0.05 0.31 -0.10 -0.03 -0.02 -0.03 0.04 -0.03 -0.01 -0.01 0.22 -0.01 -0.15 -0.22 0.08 0.28 -0.13 -0.07 -0.00 0.04 0.01 -0.23 0.01 -0.08 0.04 -0.15 0.04 0.02 -0.11 -0.16 -0.06 0.06 -0.02 -0.22 -0.03 -0.16 -0.05 0.08 0.03 0.03 -0.03 0.07 -0.02 -0.02 0.04 0.03 -0.06 -0.06 -0.17 0.18 0.07 -0.15 0.18 0.06 0.13 -0.00 0.12 0.11 -0.02 0.11 0.07 -0.11 -0.12 0.07 -0.09 -0.10 -0.08 0.11 0.07 0.04 0.11 -0.02 0.02 0.02 -0.00 -0.20 -0.01 -0.14 -0.07 0.08 -0.01 0.04 -0.07 0.09 0.06 -0.04 -0.02 -0.16 0.18 0.08 0.13 -0.02 0.12 0.07 -0.13 -0.16 -0.03 0.17 0.07 0.01 0.04 0.02 0.03 0.05 -0.07 0.02 0.08 -0.04 0.03 0.08 0.15 -0.01 -0.10 -0.03 -0.16 -0.08 0.10 0.02 0.04 -0.15 0.08 -0.04 -0.00 -0.16 -0.14 -0.13 -0.14 -0.21 0.10 -0.13 -0.11 -0.07 0.00 0.10 -0.07 0.02 0.05 -0.14 -0.06 0.01 -0.07 -0.17 -0.09 0.13 -0.09 -0.11 0.13 0.15 0.12 0.12 0.16 0.18 0.12 0.12 0.01 -0.00 0.14 0.08 0.03 -0.01 -0.13 -0.13 -0.05 -0.14 -0.08 -0.04 -0.06 0.02 -0.10 -0.14 0.07 -0.16 -0.11 -0.11 -0.00 0.10 -0.10 0.01 0.05 -0.13 -0.08 -0.10 0.20 0.21 0.18 0.12 0.12 0.01 -0.00 -0.02 -0.16 -0.12 0.00 0.02 -0.02 0.05 -0.12 -0.08 0.12 0.06 0.07 -0.10 0.03 -0.06 0.01 0.06 -0.00 0.00 0.18 -0.19 0.00 -0.01 0.02 -0.01 -0.09 -0.14 0.17 0.08 0.07 0.02 0.11 -0.12 0.21 0.12 -0.02 0.03 0.08 0.00 -0.02 -0.06 0.20 0.02 -0.07 0.11 -0.16 -0.14 0.13 -0.27 -0.10 0.11 0.05 0.01 0.12 0.09 0.09 0.15 -0.02 -0.15 -0.08 -0.02 -0.07 -0.06 -0.01 -0.10 -0.09 -0.18 -0.12 0.04 -0.04 0.08 -0.02 0.02 0.16 -0.18 0.19 0.11 0.04 0.04 0.04 0.03 0.01 -0.08 0.17 -0.19 -0.08 0.13 0.07 0.07 0.12 -0.03 -0.16 -0.13 -0.16 -0.10 -0.08 -0.05 0.00 -0.01 -0.06 -0.01 0.02 -0.04 0.03 -0.01 -0.08 0.01 -0.01 -0.04 0.02 0.01 -0.08 -0.14 0.10 0.05 -0.21 -0.29 -0.03 -0.11 -0.10 0.23 0.10 -0.28 -0.06 -0.19 0.06 0.10 0.05 -0.04 -0.02 -0.06 -0.15 -0.03 0.03 0.22 0.03 0.02 0.11 -0.20 0.00 -0.04 0.03 -0.01 0.07 0.01 0.06 0.01 0.03 0.05 -0.01 0.02 0.07 0.03 -0.03 0.08 -0.02 0.03 0.11 0.17 0.33 0.02 0.01 -0.04 0.02 -0.00 -0.05 -0.16 0.06 0.15 0.06 -0.12 0.00 -0.11 -0.21 0.02 0.02 0.18 -0.12 -0.04 0.02 0.04 0.06 0.02 -0.02 0.03 -0.07 0.24 0.09 0.15 -0.04 -0.04 0.03 -0.03 -0.05 0.04 -0.00 -0.03 0.08 -0.06 -0.03 0.03 -0.02 -0.03 0.05 -0.13 0.35 -0.15 -0.01 -0.02 -0.20 -0.02 0.13 0.08 -0.23 -0.05 0.25 -0.13 0.21 -0.11 -0.05 0.08 -0.02 -0.05 0.01 -0.12 0.07 -0.07 -0.13 0.05 -0.11 -0.09 0.14 -0.00 0.14 0.09 -0.01 0.06 -0.01 0.03 -0.04 0.01 0.03 -0.05 0.02 -0.16 -0.06 0.04 -0.05 -0.03 0.06 -0.01 0.09 0.30 -0.09 -0.03 -0.04 -0.02 0.04 -0.08 0.30 -0.11 -0.13 0.05 0.05 -0.04 -0.00 -0.17 0.08 -0.08 -0.13 0.07 -0.02 0.07 0.02 0.04 -0.04 0.01 -0.07 0.04 0.25 -0.06 0.08 0.02 -0.03 0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.03 0.03 -0.02 0.03 0.04 -0.06 -0.00 0.27 0.02 -0.10 0.10 -0.14 -0.18 0.07 -0.02 -0.04 -0.10 0.05 0.31 0.30 -0.01 0.07 -0.06 0.03 0.08 0.04 -0.02 -0.06 -0.03 0.03 -0.26 -0.15 0.05 -0.07 -0.29 -0.13 -0.18 -0.16 -0.05 0.04 0.03 0.08 0.08 0.08 0.06 0.05 -0.10 -0.03 -0.06 -0.09 0.04 0.09 -0.07 0.12 0.10 0.07 0.02 0.05 0.02 -0.05 0.00 0.27 0.00 -0.01 -0.05 0.02 0.18 0.05 -0.04 -0.09 -0.14 0.05 -0.17 -0.21 -0.07 -0.08 0.06 0.07 0.08 -0.06 -0.01 -0.00 -0.01 0.10 0.09 -0.04 0.04 0.00 0.01 0.02 -0.10 0.02 0.03 0.12 -0.02 0.04 0.01 -0.18 0.10 0.02 0.07 -0.05 -0.02 0.22 -0.25 -0.08 -0.07 0.01 0.02 -0.13 0.09 -0.07 0.09 -0.05 0.06 -0.17 0.03 -0.13 0.16 -0.08 0.06 0.13 -0.18 0.06 0.30 -0.19 -0.13 0.04 -0.08 -0.06 0.01 -0.03 0.04 -0.05 0.07 -0.07 0.08 0.16 -0.02 -0.02 -0.10 -0.00 -0.12 0.15 0.03 -0.10 0.03 0.10 -0.18 0.06 0.14 -0.10 0.06 0.01 0.08 -0.06 0.04 -0.13 0.04 -0.08 0.17 -0.14 0.00 0.26 -0.19 -0.04 0.05 -0.02 -0.03 -0.02 0.12 -0.07 -0.12 0.04 0.04 -0.17 0.04 0.10 0.01 -0.02 -0.01 0.01 -0.01 -0.08 -0.02 -0.03 -0.06 0.03 -0.01 0.04 0.03 -0.08 -0.04 -0.10 0.04 0.04 0.22 -0.21 -0.18 -0.05 0.05 0.03 0.11 -0.13 0.07 -0.14 0.12 -0.06 0.16 -0.08 0.08 0.14 -0.04 -0.02 -0.08 0.10 -0.06 -0.20 0.12 0.09 0.25 -0.08 0.17 0.01 -0.03 0.14 -0.03 0.04 -0.19 0.15 0.15 -0.11 -0.02 0.05 0.03 0.03 -0.02 -0.06 -0.18 -0.01 0.19 -0.16 0.00 0.15 -0.01 -0.05 -0.02 -0.14 0.08 -0.01 0.12 -0.08 0.07 0.16 -0.10 -0.09 -0.18 0.12 0.02 0.13 0.00 0.10 0.04 0.10 -0.17 0.02 -0.00 0.01 -0.17 -0.00 0.19 -0.09 -0.05 0.01 -0.08 -0.03 -0.09 -0.07 -0.03 0.00 -0.08 -0.03 0.05 -0.16 -0.05 -0.00 -0.05 -0.02 0.05 0.11 -0.03 0.34 -0.05 0.00 -0.02 0.07 0.09 0.11 -0.06 -0.00 -0.00 0.06 0.04 0.03 0.26 -0.02 0.13 0.00 0.04 -0.12 -0.07 0.03 -0.03 -0.05 0.10 -0.11 0.07 0.07 -0.12 0.04 0.08 0.03 0.16 0.16 0.08 -0.07 -0.02 -0.02 -0.09 0.08 0.03 0.42 -0.08 -0.18 0.11 0.01 -0.01 -0.13 -0.06 0.00 -0.06 -0.01 0.02 0.09 0.05 0.07 0.25 -0.05 0.25 -0.05 0.04 -0.08 0.01 0.05 -0.08 0.06 0.12 0.02 -0.07 0.02 -0.01 0.21 -0.05 -0.16 -0.01 0.12 -0.00 -0.03 0.11 0.04 -0.08 0.08 0.01 0.02 0.09 -0.03 -0.09 0.15 0.00 0.02 -0.15 0.08 -0.09 -0.09 -0.08 -0.04 -0.01 0.04 0.24 -0.12 0.30 -0.04 0.08 -0.03 0.19 -0.26 0.10 -0.13 0.01 -0.00 0.22 -0.16 -0.30 0.14 -0.08 -0.09 0.02 -0.03 -0.08 -0.02 0.02 -0.05 0.05 0.05 0.08 -0.00 -0.00 0.03 -0.05 -0.16 -0.03 -0.07 0.01 0.05 -0.12 -0.03 0.03 0.02 -0.07 -0.04 -0.03 0.13 -0.00 -0.09 -0.03 0.01 0.29 -0.23 0.15 -0.11 -0.03 -0.03 0.10 -0.10 -0.19 0.00 0.01 -0.08 0.03 0.01 0.07 -0.07 -0.06 0.03 -0.00 -0.06 0.02 0.00 -0.01 0.01 0.01 -0.03 0.01 0.07 0.02 0.04 -0.05 -0.01 -0.01 0.03 -0.01 0.02 -0.10 -0.15 0.13 -0.02 0.17 0.06 0.01 -0.03 0.05 0.10 0.43 0.15 -0.10 -0.23 0.07 -0.04 0.21 -0.02 -0.00 0.04 0.00 0.09 0.01 -0.29 -0.04 -0.06 -0.16 -0.03 0.11 0.24 0.04 -0.02 0.09 -0.15 -0.11 -0.18 -0.04 -0.06 -0.12 0.04 -0.06 -0.01 0.07 -0.08 -0.04 0.04 0.03 -0.03 -0.03 0.08 -0.01 0.01 -0.00 0.01 -0.07 -0.18 0.03 0.10 0.24 0.10 -0.01 0.05 -0.01 -0.01 -0.05 -0.22 -0.02 -0.01 0.19 -0.06 -0.07 -0.16 0.04 -0.04 0.03 -0.02 0.07 -0.02 -0.05 0.04 -0.00 -0.06 0.06 -0.03 -0.10 0.01 -0.01 0.02 0.01 0.01 -0.10 0.05 -0.00 0.20 0.04 -0.12 -0.04 0.16 0.17 0.04 0.02 0.05 -0.02 -0.29 0.04 0.21 -0.01 0.07 0.04 -0.22 0.03 0.05 0.04 0.03 0.05 -0.04 0.06 0.04 -0.01 0.07 -0.11 0.12 0.33 -0.05 -0.03 0.14 -0.20 -0.13 -0.25 0.01 0.01 -0.14 0.04 -0.03 0.02 0.07 -0.07 -0.04 0.18 0.03 -0.08 0.09 0.10 -0.06 -0.08 0.04 -0.00 0.20 0.04 -0.06 0.01 -0.22 -0.02 0.05 0.03 0.05 0.04 -0.01 0.07 -0.12 -0.03 0.25 -0.05 -0.04 -0.22 0.04 -0.03 0.03 0.08 0.12 -0.08 -0.07 -0.00 -0.00 -0.03 0.01 -0.14 -0.06 -0.02 0.04 -0.05 0.01 0.06 0.06 -0.04 0.01 0.01 -0.04 0.02 0.21 0.53 0.01 0.06 0.00 0.03 0.03 -0.00 0.01 -0.01 0.00 -0.04 0.00 -0.05 -0.03 0.25 0.19 -0.10 0.06 0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.03 -0.11 -0.02 0.03 -0.02 0.01 -0.06 0.15 -0.12 -0.28 0.02 0.03 0.01 -0.00 0.06 -0.13 0.03 0.14 0.06 0.10 -0.06 0.01 0.26 -0.06 -0.00 -0.00 -0.01 -0.02 -0.02 0.03 -0.04 -0.00 0.22 0.26 -0.14 0.05 0.01 -0.01 -0.00 0.02 -0.06 -0.10 -0.22 0.14 0.07 -0.02 0.01 -0.03 -0.00 0.11 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.08 -0.04 -0.01 0.08 -0.05 0.00 -0.26 0.49 0.39 -0.01 -0.01 -0.04 0.00 0.04 -0.02 0.08 0.03 0.04 -0.03 -0.00 -0.00 -0.02 -0.05 -0.08 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.19 0.09 -0.14 -0.11 0.20 0.06 0.09 0.21 -0.05 -0.07 -0.09 -0.25 -0.00 0.02 -0.02 -0.02 0.02 -0.03 0.23 -0.25 0.05 -0.07 -0.10 0.19 0.02 -0.00 -0.00 0.05 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.08 -0.06 -0.01 -0.01 -0.00 -0.05 0.20 0.03 0.02 0.00 -0.05 -0.02 0.02 -0.03 -0.00 -0.16 0.06 -0.01 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.02 0.10 -0.06 -0.02 -0.07 0.07 0.02 -0.30 0.53 0.45 -0.02 0.01 -0.06 -0.03 -0.06 0.07 -0.05 -0.01 0.04 0.04 -0.00 0.01 -0.01 -0.03 -0.09 -0.01 -0.05 -0.01 -0.03 -0.03 0.02 -0.04 -0.25 -0.14 0.05 -0.12 0.12 0.11 0.12 0.04 -0.09 -0.06 -0.11 0.01 0.04 -0.03 -0.02 0.05 -0.03 0.31 -0.03 -0.05 -0.09 0.15 0.12 0.00 -0.01 -0.00 -0.03 0.03 0.03 0.01 -0.01 0.01 0.00 -0.06 -0.04 -0.02 -0.04 0.00 0.06 -0.12 0.01 0.04 0.01 0.04 -0.01 0.03 -0.04 -0.02 0.12 -0.04 0.01 -0.02 -0.01 -0.00 -0.07 0.07 0.01 0.03 -0.10 0.09 -0.04 0.02 -0.36 0.18 0.05 0.03 -0.09 -0.09 -0.10 0.32 0.23 -0.02 -0.01 0.24 0.12 0.13 -0.27 -0.00 -0.00 -0.08 -0.07 0.01 0.01 0.02 -0.06 -0.01 0.01 0.23 0.05 0.06 0.13 -0.11 -0.08 -0.13 -0.13 -0.01 -0.02 0.07 -0.05 0.19 0.02 -0.06 0.01 -0.10 -0.07 -0.20 0.11 0.01 -0.10 0.11 0.17 -0.05 -0.01 -0.09 0.08 0.10 -0.07 0.04 0.00 -0.03 -0.04 -0.13 -0.00 0.02 -0.02 0.01 -0.04 -0.03 0.10 0.16 -0.01 -0.01 -0.03 -0.02 -0.06 0.07 0.03 -0.02 -0.14 0.18 -0.02 0.03 0.00 0.00 0.01 -0.00 0.01 0.05 -0.06 -0.01 -0.04 0.06 -0.07 0.02 -0.01 0.38 -0.16 -0.03 -0.12 0.10 -0.18 -0.10 -0.07 0.04 -0.00 -0.03 0.12 -0.28 -0.16 0.59 -0.06 -0.19 -0.01 0.08 0.02 -0.08 -0.04 -0.00 -0.07 0.22 0.01 -0.14 -0.00 0.06 0.19 -0.14 0.05 -0.12 0.07 0.02 -0.03 -0.04 0.07 0.01 -0.01 0.04 -0.00 0.02 -0.04 0.10 0.05 -0.04 0.05 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.08 -0.03 -0.00 0.00 -0.05 -0.06 0.02 0.01 -0.07 -0.02 -0.04 0.01 0.02 0.07 0.02 0.00 0.00 -0.01 -0.05 0.05 0.01 0.02 -0.04 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.06 0.03 0.05 -0.05 0.06 -0.04 -0.03 -0.39 0.12 0.01 -0.15 0.18 -0.11 0.16 0.03 -0.08 -0.01 -0.04 -0.05 -0.30 -0.19 0.63 -0.07 -0.16 0.08 0.08 0.04 -0.03 0.05 -0.05 0.09 0.11 -0.04 -0.09 0.04 0.00 0.04 -0.18 0.03 -0.16 0.07 0.02 -0.01 0.06 0.04 0.01 -0.03 -0.03 -0.04 0.02 0.05 0.01 0.01 0.01 -0.03 -0.03 0.01 0.01 -0.06 0.05 0.01 -0.09 0.00 0.01 0.01 -0.00 0.04 0.02 0.02 -0.05 0.02 0.03 -0.01 -0.03 -0.03 0.02 0.02 0.01 0.01 -0.00 -0.01 0.00 0.01 0.01 -0.04 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.05 0.09 0.05 0.08 0.06 0.06 -0.01 -0.03 -0.11 -0.16 -0.15 -0.13 0.02 -0.04 0.08 0.12 -0.06 -0.06 0.18 0.15 0.12 0.20 0.02 -0.37 -0.03 -0.08 -0.11 0.02 -0.03 0.07 0.06 -0.13 0.04 -0.11 -0.06 0.02 -0.16 -0.18 -0.02 -0.16 -0.02 -0.18 0.00 0.02 -0.03 -0.07 0.12 0.04 -0.14 0.11 0.05 0.22 0.15 0.03 0.31 -0.04 0.01 0.08 0.00 0.00 -0.08 0.04 0.10 -0.07 -0.12 0.00 0.01 -0.02 -0.13 0.01 -0.03 0.05 0.03 -0.04 0.01 -0.09 -0.14 0.01 -0.02 0.01 -0.04 -0.14 0.11 0.04 0.25 0.09 0.08 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 0.06 -0.21 -0.07 -0.17 -0.07 -0.09 0.06 0.06 0.19 0.07 0.39 0.24 -0.05 0.02 0.03 -0.23 -0.10 0.12 0.11 0.10 0.04 -0.06 0.16 0.20 -0.05 -0.10 -0.05 -0.12 0.01 -0.08 -0.08 0.13 -0.11 -0.02 -0.13 -0.04 0.04 -0.10 -0.13 -0.13 -0.04 -0.15 0.03 0.00 0.01 -0.01 0.06 0.02 -0.03 0.07 0.04 0.14 0.19 0.02 0.20 -0.01 -0.02 0.02 -0.05 -0.00 0.03 0.01 -0.05 0.07 0.27 -0.01 -0.01 -0.02 -0.07 0.01 0.03 0.01 -0.01 -0.06 0.01 -0.11 -0.19 0.02 0.00 -0.00 -0.02 -0.07 0.06 0.02 0.17 0.11 0.02 0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.02 0.01 0.02 0.00 0.03 -0.01 -0.01 0.04 -0.05 -0.03 0.12 -0.15 -0.02 -0.11 0.04 0.08 0.02 -0.03 0.00 -0.11 0.28 0.30 0.06 0.19 -0.16 -0.27 -0.07 -0.11 -0.00 0.02 -0.09 0.14 -0.06 -0.10 0.00 0.00 0.12 0.48 0.05 0.45 -0.11 -0.01 -0.02 -0.14 -0.12 -0.01 0.01 0.04 0.09 0.02 0.03 0.03 0.01 0.03 0.03 0.14 0.02 -0.01 -0.03 -0.00 0.13 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 -0.01 0.02 -0.04 -0.00 -0.04 0.01 0.01 0.01 0.01 0.02 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 0.06 0.02 -0.08 0.16 0.11 -0.06 0.15 0.14 0.13 -0.21 -0.19 -0.02 -0.29 -0.03 -0.05 -0.01 -0.01 0.23 0.06 0.12 0.00 -0.04 0.02 -0.06 0.14 0.05 -0.01 0.02 -0.11 0.32 0.11 0.31 0.02 0.00 -0.04 -0.23 0.04 0.02 -0.17 0.15 0.08 0.11 -0.08 -0.12 0.14 -0.13 -0.08 -0.05 -0.06 0.01 0.03 -0.03 -0.08 0.01 0.02 -0.00 0.04 0.03 0.21 -0.01 0.01 0.01 0.01 -0.05 -0.01 0.06 0.06 -0.04 -0.02 -0.01 -0.05 -0.21 0.13 0.03 0.13 -0.17 -0.17 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.00 0.00 0.02 0.01 0.03 -0.01 0.00 0.16 -0.07 -0.01 0.09 -0.08 0.09 -0.05 -0.35 -0.16 -0.02 -0.01 -0.05 0.03 0.36 0.02 0.06 0.12 0.09 -0.30 -0.09 -0.11 -0.03 0.06 -0.13 0.09 -0.05 -0.06 0.01 0.03 0.12 -0.30 -0.16 -0.34 -0.04 -0.01 0.03 0.10 0.04 0.01 0.03 0.03 0.03 0.01 -0.02 -0.03 0.02 -0.06 -0.07 0.27 0.12 -0.03 -0.12 0.07 0.29 0.00 -0.00 -0.00 -0.01 0.04 0.05 0.00 -0.02 -0.00 -0.01 0.01 0.01 0.02 0.03 -0.00 0.03 0.00 0.03 -0.06 0.01 -0.01 0.01 -0.04 -0.05 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 -0.02 0.01 0.14 -0.03 0.03 -0.12 0.14 -0.04 -0.20 -0.24 -0.04 0.01 0.01 0.01 0.02 -0.30 -0.10 -0.07 -0.15 0.00 0.26 0.07 0.09 -0.04 0.12 -0.20 -0.09 0.03 0.07 -0.03 -0.03 -0.06 0.03 0.23 0.13 0.12 0.02 -0.13 -0.09 -0.15 -0.01 0.08 0.05 0.12 -0.01 -0.01 -0.01 -0.02 0.02 0.03 0.38 0.14 -0.03 -0.22 0.13 0.41 -0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.02 0.00 -0.03 0.01 0.00 -0.04 -0.04 0.01 0.01 0.06 -0.01 0.06 -0.03 -0.01 0.54 -0.25 -0.05 -0.06 0.08 0.02 -0.22 -0.01 0.15 0.01 0.03 -0.01 0.03 0.03 -0.06 -0.04 -0.10 0.05 -0.02 -0.01 0.00 -0.04 0.23 -0.10 0.00 -0.02 0.00 -0.11 -0.07 0.12 -0.09 0.13 -0.02 0.17 0.02 -0.00 -0.02 -0.04 0.00 0.10 0.02 0.05 0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.35 -0.23 0.05 0.04 0.07 -0.41 -0.06 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.02 0.01 0.02 -0.02 -0.02 -0.04 0.01 0.01 0.01 0.01 -0.02 -0.13 0.03 -0.01 -0.09 0.12 0.08 0.16 0.22 0.02 0.02 0.02 -0.01 0.08 0.28 -0.09 -0.07 -0.18 0.10 -0.17 -0.06 -0.16 0.04 -0.17 0.13 0.05 -0.10 -0.04 0.06 0.05 0.10 -0.17 0.49 0.10 0.38 0.01 -0.23 -0.10 -0.08 -0.01 -0.09 0.01 0.02 -0.02 -0.02 -0.03 -0.00 0.02 0.01 -0.04 0.07 0.01 -0.19 0.20 0.05 0.04 -0.02 0.03 0.01 0.03 -0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.03 0.14 -0.01 0.10 -0.16 0.06 -0.16 -0.01 0.06 0.08 0.17 -0.09 0.19 -0.41 -0.39 -0.02 0.01 -0.05 0.22 0.05 -0.10 -0.01 -0.01 0.01 -0.01 -0.21 -0.06 -0.00 -0.01 -0.02 0.17 0.08 0.10 0.04 -0.13 0.14 -0.02 0.03 0.01 -0.19 -0.10 0.15 0.09 -0.15 0.01 -0.19 -0.03 0.00 0.03 0.04 0.00 -0.10 -0.03 -0.05 0.05 -0.05 -0.00 0.00 0.05 -0.00 0.13 0.20 -0.03 0.09 -0.15 0.21 -0.09 -0.10 -0.01 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.04 -0.00 0.13 0.06 -0.01 -0.12 -0.08 0.14 -0.07 -0.00 -0.13 -0.09 0.25 -0.03 0.27 0.02 -0.04 -0.03 0.25 -0.02 -0.16 0.01 -0.02 0.01 0.02 -0.18 -0.12 0.02 0.08 -0.11 0.22 0.09 -0.08 -0.01 -0.09 0.20 0.06 -0.14 -0.05 -0.01 -0.01 0.23 0.22 -0.30 0.05 -0.18 0.01 0.21 0.05 0.17 -0.01 -0.07 -0.07 -0.16 0.00 0.00 -0.00 0.00 0.00 0.01 0.12 -0.05 -0.01 -0.15 0.19 0.06 0.05 0.03 0.22 -0.00 -0.02 0.00 -0.02 0.02 0.01 -0.04 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.13 -0.03 0.06 0.25 0.11 0.07 -0.01 -0.13 -0.15 -0.15 0.01 -0.06 0.05 -0.11 0.05 0.07 -0.08 0.08 -0.33 -0.08 0.14 -0.00 0.05 -0.01 0.02 0.24 0.01 0.03 0.04 0.06 -0.14 -0.04 -0.15 -0.08 0.34 -0.10 0.14 -0.10 -0.09 -0.09 -0.06 0.22 -0.17 0.15 -0.09 0.08 -0.01 -0.14 -0.04 -0.20 0.01 0.17 0.11 0.22 0.03 -0.02 -0.02 0.01 -0.01 -0.02 0.03 -0.00 0.00 0.11 -0.13 -0.00 -0.21 0.03 0.14 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.04 0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.03 0.00 -0.01 0.02 0.02 -0.02 0.01 -0.04 0.01 0.25 -0.06 0.03 0.03 -0.04 -0.01 0.13 0.22 0.06 -0.03 0.01 0.01 -0.01 -0.02 0.02 0.03 0.03 0.05 -0.01 -0.01 0.05 0.02 -0.10 0.12 -0.01 0.05 0.00 -0.08 -0.05 0.00 -0.11 0.12 -0.04 -0.13 -0.06 -0.31 0.01 -0.12 0.01 -0.13 0.03 0.08 0.04 -0.04 0.01 0.02 0.04 -0.04 -0.12 0.49 -0.02 0.32 -0.47 0.21 -0.01 0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.21 -0.08 -0.01 0.23 -0.27 -0.07 0.18 0.07 -0.07 -0.08 -0.02 0.01 -0.08 -0.08 0.17 0.16 0.31 0.01 -0.08 -0.03 0.27 0.00 -0.06 0.15 -0.14 0.32 0.10 -0.18 -0.12 -0.27 -0.11 0.13 -0.01 0.18 0.01 -0.01 0.02 -0.03 0.01 -0.11 -0.01 0.00 0.08 -0.03 0.05 0.03 0.05 -0.06 0.00 -0.06 0.01 -0.24 0.30 -0.02 -0.02 0.02 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.03 0.05 -0.06 -0.03 -0.02 0.01 0.04 0.40 -0.12 -0.06 -0.15 0.18 0.06 0.37 0.04 -0.17 0.07 -0.01 -0.02 0.05 0.10 -0.07 -0.12 -0.20 -0.05 -0.03 -0.01 -0.10 0.02 -0.13 0.24 0.07 -0.13 -0.04 -0.03 -0.02 0.18 0.18 -0.09 0.12 -0.01 0.02 0.13 0.00 0.30 -0.02 -0.14 -0.14 -0.30 -0.01 -0.02 -0.04 -0.01 0.02 0.06 0.09 0.01 -0.01 -0.13 0.14 0.08 -0.07 0.07 -0.04 0.02 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.02 -0.00 0.01 0.01 0.02 -0.04 0.03 -0.03 0.20 -0.25 -0.08 0.03 0.06 0.01 -0.09 -0.01 0.02 0.03 -0.27 -0.19 0.16 0.29 0.02 0.26 0.11 0.01 0.02 -0.06 -0.00 0.34 -0.31 -0.26 0.12 0.08 0.44 -0.10 0.09 -0.03 0.08 -0.01 -0.05 0.03 -0.09 0.01 -0.04 0.03 0.08 -0.00 0.04 0.06 0.02 -0.03 -0.07 -0.03 -0.02 0.01 -0.07 0.10 -0.03 -0.01 0.02 -0.03 -0.02 -0.01 0.01 -0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.03 -0.02 0.00 0.17 -0.21 0.31 -0.06 -0.05 0.01 0.14 0.13 -0.02 -0.09 -0.08 0.18 0.06 0.16 -0.08 0.14 0.06 -0.20 -0.02 0.06 -0.03 -0.30 -0.25 0.24 0.15 0.09 -0.03 -0.06 0.16 0.05 0.10 -0.02 -0.10 -0.06 0.32 -0.03 0.15 -0.10 -0.29 -0.17 0.04 -0.17 -0.05 -0.15 0.12 -0.07 0.15 -0.00 0.03 -0.05 0.04 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.03 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.08 0.03 0.02 -0.01 0.03 -0.23 -0.15 -0.19 0.00 -0.08 -0.13 -0.00 0.05 0.00 -0.12 0.02 0.02 0.04 -0.12 -0.05 0.31 -0.01 0.11 -0.14 0.24 0.15 -0.19 -0.02 -0.02 -0.00 0.03 0.21 0.15 0.12 -0.02 -0.09 0.12 0.45 -0.00 -0.01 -0.18 -0.41 0.05 0.07 0.15 -0.00 -0.01 -0.01 -0.04 0.11 -0.00 0.09 -0.13 0.03 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.02 0.00 -0.04 0.04 0.06 0.05 0.09 0.01 0.20 -0.10 -0.04 0.00 -0.04 -0.02 -0.09 0.01 -0.30 -0.23 -0.09 0.59 -0.04 0.06 0.14 0.05 -0.13 -0.04 0.16 0.08 0.08 -0.10 -0.06 -0.12 0.00 0.00 0.02 -0.35 -0.05 -0.05 0.29 0.04 0.04 -0.13 0.10 -0.03 -0.06 -0.05 0.23 0.01 0.02 -0.00 -0.02 0.01 0.03 0.00 -0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.04 0.01 0.02 -0.02 0.02 0.02 -0.01 -0.02 0.01 0.05 -0.01 -0.02 -0.05 0.06 -0.28 -0.04 0.10 0.08 0.03 -0.27 -0.01 0.04 0.07 -0.06 -0.02 0.10 -0.26 0.11 0.05 -0.35 -0.05 0.13 0.09 0.09 0.13 -0.07 0.08 0.04 -0.21 -0.03 -0.11 -0.08 -0.07 -0.02 -0.02 -0.11 0.02 -0.02 0.21 0.02 0.01 -0.02 0.14 0.17 -0.03 -0.00 0.11 -0.31 0.39 -0.00 -0.19 0.22 0.05 -0.01 -0.01 -0.05 -0.00 -0.01 0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.03 -0.01 -0.00 -0.01 -0.00 0.04 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.04 0.04 0.02 -0.03 0.08 0.07 -0.13 0.23 0.04 -0.01 -0.01 0.02 0.02 -0.15 0.34 -0.15 -0.06 0.35 -0.00 0.01 0.00 -0.08 -0.18 0.06 0.17 0.10 0.03 0.17 -0.11 0.10 -0.15 -0.02 -0.02 0.38 -0.00 0.06 0.10 0.06 0.10 -0.09 0.03 -0.07 -0.01 -0.20 -0.20 -0.22 0.28 -0.00 -0.17 0.21 0.03 -0.01 -0.00 -0.03 0.00 -0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.15 -0.03 -0.04 0.08 -0.12 -0.05 0.05 0.16 -0.06 -0.10 0.04 0.19 -0.01 0.01 -0.12 -0.06 0.07 0.07 -0.11 0.05 0.02 0.01 -0.00 -0.01 0.04 -0.03 0.19 0.07 0.03 -0.18 -0.16 0.40 0.31 -0.02 0.09 0.02 -0.15 -0.09 0.01 0.09 -0.05 0.06 -0.07 -0.01 -0.01 0.19 0.09 0.03 0.36 0.04 0.02 0.02 0.01 0.02 -0.02 -0.12 -0.11 -0.15 0.26 -0.01 -0.18 0.20 0.09 0.03 -0.02 0.17 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.19 0.09 -0.01 0.02 -0.03 0.42 -0.14 -0.04 0.07 0.15 0.10 -0.03 -0.03 -0.05 0.03 -0.07 -0.04 -0.18 0.01 -0.00 0.08 0.01 0.04 -0.10 0.11 0.12 -0.08 -0.38 -0.21 0.26 0.01 -0.09 -0.03 -0.05 -0.00 0.00 -0.02 0.03 -0.01 -0.15 -0.04 -0.05 0.16 -0.24 -0.14 0.02 0.22 0.06 -0.23 0.27 0.00 -0.13 0.16 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.02 -0.00 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.03 0.02 -0.01 -0.04 0.02 -0.05 0.02 -0.07 0.05 -0.07 0.26 0.14 0.10 -0.04 -0.03 0.16 -0.01 -0.01 -0.03 -0.01 0.04 -0.07 0.25 0.07 0.02 -0.08 -0.15 0.32 0.40 0.24 0.23 -0.18 -0.16 -0.10 -0.01 0.03 0.04 0.04 0.01 0.00 0.01 -0.08 0.06 -0.01 0.45 0.03 -0.00 0.02 -0.02 -0.02 -0.04 -0.11 -0.02 0.18 -0.15 -0.01 0.08 -0.12 0.07 0.02 -0.00 -0.05 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.02 -0.02 -0.02 0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.03 -0.04 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.04 -0.02 0.19 -0.04 0.15 0.04 -0.06 0.51 -0.01 -0.01 0.00 0.05 0.04 -0.02 -0.01 -0.08 -0.02 -0.04 -0.10 0.02 0.07 0.02 0.00 0.07 -0.19 -0.16 0.33 0.25 -0.26 0.33 0.17 -0.37 0.02 -0.03 0.01 -0.03 0.00 -0.00 0.04 -0.03 0.00 -0.10 0.00 0.02 -0.09 0.11 0.12 -0.02 -0.04 0.01 -0.03 0.02 0.00 -0.01 0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.02 0.03 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.03 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.05 -0.04 0.05 0.15 0.03 0.00 -0.02 0.08 -0.10 0.01 -0.00 0.01 0.00 -0.12 0.06 -0.55 0.00 -0.00 0.00 -0.09 0.23 0.20 0.01 -0.03 -0.01 0.07 0.04 -0.03 -0.04 0.13 0.05 0.06 -0.01 -0.09 0.64 -0.03 0.09 -0.09 0.05 0.11 -0.02 0.03 0.04 -0.01 -0.03 -0.11 0.09 -0.11 -0.00 0.03 -0.04 0.02 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.01 0.00 0.00 -0.05 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.02 -0.01 0.02 0.04 0.13 0.01 -0.02 -0.00 -0.05 -0.10 -0.01 -0.02 -0.01 0.00 -0.00 -0.01 0.00 0.03 -0.03 0.15 -0.02 -0.01 0.06 -0.18 0.54 0.32 -0.03 -0.15 0.02 0.22 0.13 -0.06 0.00 -0.04 -0.03 -0.04 -0.00 -0.00 -0.19 -0.08 -0.03 -0.54 -0.08 -0.07 0.04 -0.04 0.01 0.08 0.23 0.03 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.03 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.00 0.03 0.01 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.08 -0.08 -0.05 0.04 0.01 0.02 -0.00 0.02 0.01 0.02 0.04 -0.01 0.10 0.12 0.37 -0.05 0.06 -0.33 0.06 0.03 -0.02 0.08 0.47 0.02 0.02 0.02 -0.04 -0.02 0.10 -0.26 -0.02 -0.01 0.02 0.00 -0.03 0.00 0.12 0.07 -0.09 0.02 0.01 -0.06 -0.05 0.05 -0.01 0.01 -0.01 -0.04 -0.00 0.02 0.00 0.08 -0.00 -0.02 0.02 -0.33 -0.46 -0.00 -0.08 -0.09 0.04 -0.05 0.00 0.03 -0.04 -0.00 -0.01 -0.03 -0.01 0.00 -0.03 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.13 -0.11 -0.06 0.05 0.02 0.02 -0.00 0.02 0.01 0.02 0.05 -0.02 0.07 0.21 0.48 0.03 -0.03 0.15 0.10 0.07 -0.02 0.00 -0.47 -0.03 -0.01 -0.00 0.04 -0.01 -0.07 0.10 -0.04 -0.01 0.08 0.01 -0.06 0.01 -0.16 -0.11 0.12 -0.20 -0.11 0.24 0.00 0.05 0.03 -0.06 -0.02 -0.07 0.17 0.01 0.02 0.18 0.04 0.04 0.08 0.14 0.29 -0.00 0.11 0.10 0.06 -0.09 0.00 0.03 -0.03 -0.01 -0.00 -0.03 -0.02 -0.00 0.02 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.03 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.08 -0.03 0.20 -0.03 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.03 -0.02 0.06 0.03 0.04 -0.00 -0.01 -0.11 0.03 0.02 -0.01 0.21 -0.09 -0.05 0.00 0.03 -0.01 0.04 0.01 0.14 -0.01 -0.01 0.00 0.04 -0.08 -0.04 0.01 -0.04 -0.01 0.08 0.06 -0.05 -0.02 0.08 0.03 -0.42 -0.12 -0.48 0.17 0.06 0.02 0.18 0.00 -0.04 0.12 -0.22 -0.17 0.03 0.33 0.25 0.06 -0.19 0.02 -0.06 0.12 -0.09 -0.01 0.00 -0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.03 -0.07 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.06 -0.08 0.04 -0.05 -0.06 0.01 0.04 0.01 0.21 -0.12 -0.05 0.00 -0.03 -0.01 0.06 0.01 0.20 0.01 0.01 -0.00 0.00 -0.03 0.00 0.02 -0.05 -0.03 0.21 0.12 -0.11 0.05 -0.01 0.04 0.29 0.08 0.32 0.23 0.05 0.03 0.19 0.06 0.11 0.18 -0.27 -0.13 0.06 0.50 0.27 -0.03 0.12 -0.01 0.04 -0.09 0.06 -0.00 0.00 0.03 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.22 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 0.01 0.04 -0.03 0.08 0.13 0.26 0.02 -0.02 0.01 0.02 0.03 0.01 -0.12 0.01 0.02 -0.00 0.04 0.02 -0.03 -0.00 -0.11 -0.02 -0.02 0.03 0.02 -0.03 -0.02 -0.05 -0.06 0.04 -0.06 -0.02 0.06 0.02 -0.04 -0.00 0.53 0.15 0.57 -0.00 -0.01 -0.00 0.02 0.04 0.09 0.05 -0.00 0.05 0.00 -0.06 -0.16 -0.04 0.22 -0.03 0.12 -0.21 0.09 -0.02 -0.01 -0.10 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.02 0.59 -0.30 -0.30 -0.11 -0.00 -0.00 -0.14 0.16 0.09 -0.04 0.01 0.02 0.15 0.07 0.36 0.01 -0.01 -0.05 -0.00 -0.01 -0.00 0.03 -0.08 -0.01 0.00 0.11 0.01 0.03 0.03 0.06 0.06 0.00 -0.16 0.08 -0.26 -0.19 0.01 -0.05 -0.00 -0.13 -0.08 0.05 0.01 -0.03 0.00 0.02 0.02 0.04 0.03 0.01 0.00 0.03 0.02 0.03 -0.07 0.06 0.02 -0.04 -0.08 0.06 0.07 0.09 -0.00 -0.06 0.09 -0.01 -0.06 -0.00 0.06 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -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 -0.00 -0.02 0.02 0.01 0.02 -0.03 -0.16 -0.01 -0.01 0.00 0.42 -0.04 -0.08 0.00 0.00 -0.01 0.05 0.01 0.21 0.00 0.00 -0.01 -0.01 0.04 0.02 0.08 0.14 -0.05 -0.18 -0.12 0.05 0.02 -0.00 0.02 0.07 0.02 0.08 0.21 -0.09 0.02 -0.27 0.03 0.07 -0.39 0.22 -0.20 -0.14 -0.27 0.42 -0.00 0.02 -0.00 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.08 0.28 -0.04 -0.02 -0.02 0.00 0.01 -0.04 -0.00 -0.02 -0.06 0.02 0.19 0.31 0.85 -0.01 0.01 0.04 0.01 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.03 -0.01 0.03 0.02 0.05 0.02 0.00 -0.05 -0.00 -0.00 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.01 0.01 -0.03 -0.00 -0.05 -0.01 -0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.04 0.04 0.00 0.03 0.04 -0.04 -0.00 0.00 -0.04 0.05 -0.01 -0.04 -0.08 -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 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.04 -0.06 0.02 0.02 -0.00 -0.12 0.59 0.03 0.00 0.02 0.01 -0.01 0.04 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.02 0.03 -0.07 -0.05 0.06 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.08 0.04 0.01 0.07 0.02 0.03 -0.22 0.38 0.32 0.09 0.47 0.25 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.07 -0.03 -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 -0.23 0.23 0.11 -0.01 -0.01 0.00 -0.00 -0.02 -0.02 0.00 0.54 0.10 0.21 0.30 0.07 0.55 0.11 0.28 0.00 -0.01 0.01 -0.03 0.07 0.01 0.05 0.03 0.06 -0.04 0.10 0.01 -0.08 -0.01 0.10 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.03 -0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.01 -0.00 0.00 -0.24 0.25 0.13 -0.08 -0.04 0.02 0.00 -0.01 -0.02 0.00 -0.27 -0.06 0.20 0.29 0.05 -0.31 -0.07 -0.13 0.02 -0.07 0.09 0.02 -0.07 -0.01 -0.04 -0.02 -0.06 -0.15 0.39 0.04 -0.36 -0.04 0.40 -0.02 0.08 -0.01 -0.03 0.03 0.08 0.03 -0.01 0.02 -0.01 -0.03 0.01 -0.09 -0.04 0.01 -0.02 -0.00 0.10 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.02 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.03 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.00 0.03 0.20 -0.20 -0.10 -0.42 -0.23 0.10 -0.02 0.01 0.02 -0.00 0.11 0.02 -0.17 -0.25 -0.06 0.14 0.03 0.05 0.12 -0.35 0.52 -0.01 0.04 0.01 0.02 0.01 0.04 -0.04 0.12 0.02 -0.13 -0.01 0.10 -0.03 0.15 -0.02 -0.02 0.05 0.13 -0.03 0.01 -0.02 0.02 0.02 -0.01 -0.10 -0.09 0.01 -0.02 -0.01 0.13 -0.00 0.00 -0.01 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.04 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.00 0.01 -0.23 0.24 0.12 -0.27 -0.15 0.06 -0.01 0.01 -0.02 0.00 -0.11 -0.02 0.20 0.30 0.07 -0.14 -0.03 -0.05 0.08 -0.23 0.34 0.02 -0.08 -0.01 -0.05 -0.02 -0.06 0.13 -0.33 -0.04 0.36 0.04 -0.34 0.02 -0.10 0.02 0.04 -0.03 -0.11 0.05 -0.01 0.04 -0.03 -0.02 0.05 0.01 -0.03 -0.00 0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.01 0.02 -0.02 0.00 0.01 0.00 -0.03 0.02 0.02 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.04 0.02 -0.01 0.06 0.02 -0.01 -0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 -0.00 0.02 -0.10 -0.05 0.13 0.03 0.08 0.05 0.11 -0.00 -0.01 -0.01 0.02 0.01 0.02 0.06 -0.35 0.04 0.08 -0.11 -0.32 0.02 0.00 0.03 -0.01 0.01 -0.02 -0.45 -0.38 0.05 -0.06 -0.09 0.57 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.03 0.02 -0.00 -0.00 0.00 0.03 0.03 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.03 -0.00 -0.05 -0.03 0.01 0.09 0.04 -0.03 -0.00 -0.09 -0.01 0.03 0.04 0.01 -0.11 -0.03 -0.10 0.00 -0.03 0.08 -0.19 0.59 0.12 0.36 0.19 0.52 -0.01 0.03 0.00 -0.02 -0.00 0.04 0.01 -0.08 0.01 0.02 -0.03 -0.08 0.04 -0.03 0.05 -0.01 -0.02 -0.03 0.16 0.15 -0.02 0.02 0.03 -0.20 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.05 0.05 0.04 0.09 0.06 -0.01 -0.06 -0.03 0.01 -0.00 -0.03 -0.00 0.05 0.07 0.01 -0.04 -0.01 -0.03 -0.02 0.07 -0.11 -0.05 0.18 0.03 0.10 0.05 0.15 0.06 -0.13 -0.01 0.13 0.00 -0.20 -0.11 0.55 -0.07 -0.15 0.18 0.50 -0.02 -0.02 -0.05 0.02 -0.04 0.01 -0.20 -0.23 0.03 -0.02 -0.04 0.27 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.02 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.06 0.01 0.01 -0.00 0.05 0.28 -0.08 0.00 0.02 0.00 -0.04 -0.05 -0.03 0.02 0.01 0.01 -0.01 0.02 -0.01 -0.04 -0.10 0.02 0.04 0.04 -0.03 -0.00 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.09 0.03 0.05 0.55 -0.17 0.40 -0.24 -0.38 0.42 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 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 0.00 -0.00 -0.00 0.00 -0.02 -0.09 0.00 0.00 0.00 0.73 0.14 -0.12 0.00 0.01 0.00 0.03 0.02 0.09 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.01 -0.03 -0.01 -0.05 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.09 0.09 -0.02 0.02 0.01 0.05 0.07 0.08 0.32 0.08 0.04 -0.50 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 -0.01 0.01 -0.04 -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 0.02 0.04 0.02 -0.00 -0.00 0.00 0.15 -0.03 0.79 0.00 0.00 0.00 -0.03 0.05 0.04 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.05 0.01 -0.04 0.01 -0.03 -0.09 0.07 0.52 -0.16 0.14 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.00 -0.07 0.02 -0.38 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.03 0.01 0.03 -0.01 0.06 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.01 -0.04 0.02 -0.05 0.01 0.36 0.42 -0.29 0.64 -0.15 0.12 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 -0.07 -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 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.08 -0.03 0.44 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.01 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.44 0.50 -0.34 -0.45 0.12 -0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.06 0.04 0.02 0.00 -0.01 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 -0.04 0.05 -0.16 0.96 -0.09 -0.02 0.01 0.11 0.00 -0.04 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.07 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.05 0.03 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.00 0.92 0.31 0.03 0.00 0.00 0.00 0.07 -0.11 0.01 0.00 0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.13 -0.06 0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.00 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 0.00 0.04 0.00 -0.00 0.00 0.28 -0.16 -0.09 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.01 0.01 -0.07 0.01 -0.15 0.05 0.88 -0.02 0.24 -0.12 0.01 0.01 -0.00 0.07 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.05 -0.03 -0.02 0.04 -0.15 -0.01 0.13 0.04 0.01 0.08 -0.02 0.09 -0.47 0.84 -0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.01 -0.04 -0.05 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.03 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.30 0.17 0.10 0.03 -0.10 -0.01 -0.12 -0.04 -0.01 -0.00 -0.00 -0.01 -0.03 0.06 -0.00 -0.01 -0.00 0.00 -0.01 0.04 -0.00 0.02 -0.03 -0.11 -0.08 0.82 -0.35 0.01 0.01 -0.01 0.03 -0.01 0.00 0.01 0.01 0.13 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 -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 0.01 -0.00 0.28 0.24 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 0.11 -0.02 0.05 -0.44 0.24 0.13 -0.18 0.64 0.04 0.04 0.01 0.00 0.12 0.00 0.15 -0.06 0.10 -0.01 -0.01 -0.00 0.01 0.01 -0.06 0.01 -0.04 0.02 0.24 0.01 -0.10 0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 -0.09 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 0.10 -0.02 0.04 0.50 -0.28 -0.16 -0.16 0.58 0.04 -0.02 -0.00 -0.00 0.16 0.00 0.19 -0.03 0.04 -0.01 0.01 -0.00 -0.01 -0.01 0.10 -0.01 0.05 -0.03 -0.30 -0.02 0.24 -0.09 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.44 -0.40 -0.03 0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.20 0.13 0.07 0.03 -0.10 -0.01 -0.02 -0.01 -0.00 0.46 0.01 0.58 0.04 -0.09 -0.01 -0.00 -0.00 0.00 0.01 -0.05 0.01 -0.01 0.01 0.09 0.00 -0.04 0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.02 0.02 0.01 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.04 -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 -0.01 0.00 0.51 0.46 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.19 -0.12 -0.06 0.09 -0.32 -0.02 -0.01 -0.00 -0.00 0.36 0.01 0.46 0.04 -0.09 -0.01 0.01 0.00 -0.00 -0.00 0.03 -0.00 0.01 -0.00 -0.04 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.07 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.03 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 0.01 -0.00 0.01 0.00 0.07 0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 0.06 -0.01 -0.01 0.01 0.06 0.01 -0.12 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.09 0.06 0.92 -0.23 -0.19 -0.09 -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 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -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 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.00 0.00 0.01 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.30 0.72 0.59 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.34 0.83 -0.43 0.00 -0.00 0.00 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -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 -0.00 -0.00 0.00 -0.00 -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 -0.05 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.62 -0.35 0.69 0.03 -0.05 -0.01 0.01 -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 0.01 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 0.04 0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.03 -0.00 -0.00 -0.00 0.45 -0.41 0.77 0.00 0.00 -0.00 0.15 -0.02 0.07 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.06 0.04 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.02 -0.01 -0.00 -0.08 0.07 -0.13 -0.00 -0.00 -0.00 0.89 -0.11 0.39 -0.00 0.00 0.00 0.01 -0.14 -0.02 -0.01 -0.01 0.00 -0.01 -0.00 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3512.66027 3613.36578 4756.37907 0.92672 -0.37574 0.00172 0.37551 0.92599 -0.03905 0.01308 0.03684 0.99924 asymmetric 1 0.02466 0.02397 0.01821 0.51378 0.49946 0.37944 641008.0 72.88 88.36 103.02 112.23 115.91 127.13 147.29 158.53 162.56 189.42 209.99 215.68 226.68 245.45 257.64 273.85 287.63 304.70 322.61 342.13 410.83 436.61 457.47 473.96 492.25 509.50 524.79 533.71 555.88 568.71 575.62 646.25 669.24 700.06 715.58 746.62 781.90 801.40 811.96 868.15 934.64 949.32 1012.29 1043.37 1065.22 1072.71 1091.31 1124.77 1168.76 1224.52 1256.79 1371.40 1384.35 1436.70 1441.01 1473.24 1510.60 1542.29 1691.20 2043.47 2344.97 2372.93 2389.90 2408.45 2443.88 2468.07 2490.92 2611.29 2679.13 3498.83 3676.72 4064.36 4658.36 4849.38 5080.01 5093.26 5132.99 5156.97 5162.37 5240.39 5291.08 5303.92 5411.03 5546.44 5570.98 5580.04 5582.34 0.244147 0.267628 0.268572 0.193845 -1012.754231 -1012.730750 -1012.729806 -1012.804534 167.939 83.534 157.278 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.468 166.162 77.572 82.608 1 0.595 1.977 4.792 2 0.597 1.973 4.411 3 0.598 1.968 4.109 4 0.599 1.964 3.941 5 0.600 1.962 3.877 6 0.601 1.957 3.696 7 0.604 1.947 3.409 8 0.606 1.941 3.266 9 0.607 1.939 3.217 10 0.612 1.922 2.922 11 0.617 1.907 2.724 12 0.618 1.903 2.673 13 0.621 1.894 2.579 14 0.626 1.879 2.429 15 0.629 1.868 2.338 16 0.634 1.853 2.225 17 0.638 1.840 2.134 18 0.643 1.823 2.028 19 0.649 1.804 1.925 20 0.656 1.783 1.819 21 0.683 1.701 1.500 22 0.695 1.667 1.398 23 0.704 1.639 1.321 24 0.712 1.617 1.263 25 0.721 1.591 1.202 26 0.730 1.567 1.148 27 0.738 1.545 1.102 28 0.743 1.532 1.076 29 0.755 1.499 1.014 30 0.762 1.480 0.980 31 0.766 1.470 0.962 32 0.808 1.363 0.798 33 0.823 1.327 0.751 34 0.843 1.280 0.693 35 0.853 1.256 0.665 36 0.874 1.208 0.612 37 0.899 1.154 0.558 38 0.913 1.124 0.530 39 0.920 1.108 0.515 40 0.962 1.025 0.444 0.688235e-89 -89.162263 -205.303698 0.137241e+24 23.137484 53.276027 0.359666e+09 8.555899 19.700685 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.278136e+07 6.444258 14.838452 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3625 -0.3577 1.0778 1.1921 -70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487 8.0007 -12.6183 4.6176 -0.2995 5.8676 -14.0487 -53.3203 -24.6270 -4.6449 4.8926 10.8591 -23.0843 23.6882 -22.3772 16.4650 -17.5573 -1345.4057 -1560.9176 -742.6461 -20.8052 128.5868 16.2793 -67.6663 40.1470 -64.4642 -514.5238 -324.5283 -363.4627 -105.6206 -32.9295 19.7366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9983785 1.195E-9 2.784E-5 0.244147 0.2676283 -1012.7307503 -1012.7298061 -1012.8045339 7.1861206,-10.4057358,3.2196152,1.2008763,-5.349581,8.9756186 C01 [X(B1F3H18O9)] 0.4327897 0.1768715 -0.0370001 1.6791134 0.0176284 -0.0549415 0.0268339 1.8629906 0.0146997 -0.0722496 0.0383948 1.8632226 -0.5383372 0.1167231 0.0421711 0.0884357 -0.6355142 -0.1938486 0.0300018 -0.219117 -1.0800155 -0.5022983 -0.0167545 -0.0646841 0.0031945 -1.1109188 -0.0483527 -0.0407919 -0.0211684 -0.5495724 -0.9009476 0.1523477 -0.2008015 0.1410143 -0.5630973 0.0254743 -0.1685384 0.0189584 -0.579936 0.268214 0.0130802 -0.0161236 0.0365804 0.2822898 0.0281755 -0.0499772 0.0269925 0.2566314 0.440248 0.0208747 0.1435597 0.0303553 0.251604 0.0850116 0.1270553 0.0724792 0.5126876 0.1865784 0.0076618 0.0206377 -0.0070609 0.3186945 0.0008414 -0.0344464 0.0025527 0.3121659 0.7206674 0.2548335 -0.422407 0.2619568 0.4895924 -0.2960829 -0.4211498 -0.2825296 0.6584401 0.3145011 0.006329 -0.0266992 0.0098044 0.314425 0.0388283 0.000206 -0.0104641 0.20721 0.3337814 0.0372262 0.0093024 0.0309001 0.5232157 0.2222303 -0.0021397 0.2438628 0.4150177 0.4362429 -0.2020236 -0.087972 -0.184293 0.5379535 0.0953238 -0.0570012 0.069892 0.275291 0.2150615 0.0400408 0.1143223 0.0327395 0.3110484 0.1660936 0.0878389 0.1685699 0.8621687 0.3853216 0.0627728 -0.1549152 0.0441538 0.3045889 0.0128049 -0.1283103 -0.0058952 0.4632309 0.360212 -0.1628736 -0.0105203 -0.1381637 0.6772504 0.0283347 -0.0236016 0.054745 0.2290562 0.2829562 -0.0090733 -0.0077438 -0.0626404 0.2163705 -0.0302516 -0.0132477 -0.0099807 0.3051475 0.7085108 -0.3762254 0.0404148 -0.3564685 0.5376511 -0.0374839 0.0407352 -0.0499783 0.2765709 0.4754479 0.1996787 -0.1234204 0.1607527 0.3818912 -0.1001448 -0.1136129 -0.1225861 0.408145 0.6001742 -0.2302368 0.0528351 -0.1883323 0.3575312 -0.0353098 0.048018 -0.0382596 0.3226426 0.8871385 0.04202 0.5261077 0.0258139 0.3088244 -0.0146068 0.4973359 -0.0031221 0.6586122 0.2365649 -0.0517308 -0.0389838 -0.0442469 0.8800882 0.5323197 -0.0295467 0.5190024 0.8187228 0.3566564 0.1039941 -0.0704777 0.1076885 0.4159576 -0.0210088 -0.1059201 -0.0461181 0.3213093 0.2916735 0.0521363 0.0593258 0.0256801 0.3754222 0.0253427 0.0886183 0.0532503 0.4039884 -0.8252739 -0.126611 0.2056348 -0.1312555 -0.8948335 -0.0027584 0.2217549 -0.0080865 -0.95754 -0.8053451 -0.1524751 0.1119425 -0.1950179 -0.7051309 -0.0145558 0.1422784 -0.0427746 -0.8748389 -0.7611917 0.0369766 0.0738975 0.0218442 -0.7035967 -0.0825575 0.0284832 -0.0224034 -0.5989188 -0.6010624 -0.001897 -0.0895186 0.0155172 -0.7351462 -0.0280502 -0.0354074 -0.0229952 -0.8852734 -0.8931435 0.0408635 -0.1414183 0.0643597 -0.7249762 -0.0444784 -0.1593098 -0.067764 -0.7725351 -0.8400633 0.1444704 0.0590805 0.1902036 -0.7770208 0.0291757 0.0674635 0.0324563 -0.7084407 -0.7993308 0.0061017 0.0437835 0.0148282 -0.8637863 -0.2155928 0.0437696 -0.1619843 -0.8396846 -0.9892698 -0.1398664 -0.0148861 -0.1425859 -0.8181702 -0.1459567 -0.0010566 -0.1615634 -1.1140804 -0.7228003 0.1140081 0.0224975 0.1174084 -0.8151985 0.0063832 0.0327481 -0.0043657 -0.6094249 93.2311179|-1.4094248|91.5769617|0.5985897|4.4068371|94.2507945 -0.000017845 0.000070346 0.000032131 -0.000042740 0.000018353 -0.000008676 -0.000002098 -0.000054356 0.000000457 -0.000012268 -0.000004281 0.000001644 0.000002545 -0.000014936 -0.000016708 0.000058727 0.000013039 0.000003629 -0.000010722 -0.000002083 -0.000023898 -0.000005907 -0.000026581 0.000064119 -0.000005736 -0.000003770 0.000031296 -0.000008764 -0.000022992 0.000002676 0.000004108 -0.000036218 0.000033712 -0.000017047 0.000008266 -0.000024840 0.000006302 -0.000018480 -0.000009831 -0.000024932 -0.000029044 0.000001746 -0.000007658 0.000001225 -0.000010948 0.000031166 -0.000019361 0.000012872 -0.000048791 0.000045764 -0.000010754 0.000042787 -0.000021875 0.000008790 -0.000049971 -0.000025666 -0.000046541 0.000010995 0.000000860 0.000018045 -0.000043404 0.000013771 -0.000006515 -0.000006959 0.000005231 0.000020571 0.000058273 -0.000010581 0.000008033 -0.000036925 0.000017307 -0.000036521 0.000013318 0.000028161 -0.000064293 0.000016113 0.000017937 0.000038480 0.000027257 0.000075011 0.000037694 0.000006200 -0.000005780 -0.000002497 0.000030121 -0.000030184 -0.000017514 0.000014747 0.000033853 -0.000017860 0.000019107 -0.000022937 -0.000018503 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9666,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; Gaussian 16 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9667,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF18 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1134.9096239377 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) -0.0369229572 0.000000 1.426248 0.000000 1.405650 2.311655 0.000000 1.404890 2.302020 2.305518 0.000000 2.025944 2.580217 2.630348 3.153063 0.000000 3.667891 3.717407 4.689184 2.534932 5.218523 0.000000 4.088021 5.424374 4.141919 4.201655 3.616701 6.281171 0.000000 4.276755 4.759360 5.376674 3.097029 5.319580 1.983140 5.496492 0.000000 4.149692 3.278201 5.291597 3.840195 5.267364 2.613789 7.623336 4.034146 0.000000 3.913600 4.445738 4.635291 2.522268 5.555616 1.565863 5.714163 1.987082 4.146811 0.000000 2.611748 1.782101 3.745808 2.515888 3.885098 2.427370 6.309864 3.786470 1.557187 3.649527 0.000000 2.584665 3.893144 2.945396 2.782128 2.349632 4.958658 1.567800 4.463832 6.096622 4.645703 4.754193 0.000000 3.284578 3.104553 4.689519 3.054098 3.665209 2.872030 5.624285 2.907558 2.628001 3.946583 2.245220 4.217253 0.000000 2.621451 2.966935 3.936061 2.713939 2.426840 3.679255 4.217117 3.340719 3.929284 4.271891 3.000851 2.854067 1.543844 0.000000 5.108760 6.046571 5.215851 3.875956 6.697739 4.072877 5.627704 4.008283 6.562641 2.532403 5.807566 5.121260 6.170615 6.021903 0.000000 3.720471 4.813352 3.719134 2.666327 5.253152 3.789063 4.370309 3.841865 6.000007 2.510622 4.944360 3.734691 5.360760 4.949770 1.566655 0.000000 4.446589 5.582217 4.934181 3.325166 5.423968 3.931860 3.865801 2.842340 6.271979 2.732388 5.433265 3.504936 4.917110 4.431334 2.473060 2.192258 0.000000 4.092593 5.349145 4.599867 3.379543 4.497589 4.620719 2.481923 3.425111 6.543545 3.798740 5.531869 2.352477 4.682232 3.761705 3.843913 3.042087 1.550731 0.000000 3.933727 4.406829 5.192188 3.195850 4.354786 2.959323 4.834239 1.634908 4.130299 3.319484 3.716687 3.771011 2.000689 2.089242 5.186195 4.611474 3.436752 3.250412 0.000000 4.398815 5.252315 5.365927 3.385481 5.021967 3.400885 4.285883 1.637038 5.340861 2.939074 4.769261 3.609031 3.541873 3.265332 4.066214 3.712481 1.979348 2.074983 1.673474 0.000000 3.327495 4.714037 2.935095 3.027995 4.171501 5.147915 2.620559 4.964658 6.866924 4.247206 5.507781 2.375924 5.672507 4.701752 3.592598 2.166236 3.007902 2.696215 5.046705 4.292920 0.000000 2.752138 3.925209 1.980181 2.613736 4.099364 4.790748 3.834324 5.204873 6.244147 4.085004 4.834630 3.110099 5.593488 4.854094 3.705563 2.218117 3.862046 3.864912 5.433691 4.993411 1.518330 0.000000 1.474364 2.380666 2.381892 2.306396 0.962892 4.397684 3.246219 4.412769 4.811047 4.635615 3.419073 1.757771 3.118446 1.855886 5.803744 4.406844 4.499945 3.672848 3.559625 4.119834 3.540657 3.548900 0.000000 4.189879 4.493159 5.126580 2.885126 5.702588 0.974533 6.194211 1.503603 3.536655 0.978061 3.359088 5.038085 3.441016 4.080188 3.446489 3.451553 3.314259 4.238997 2.921253 2.917136 5.024588 4.873248 4.807637 0.000000 3.350794 2.718798 4.562482 2.936988 4.535986 1.953305 6.685265 3.272898 0.962237 3.416832 0.977176 5.171374 1.949354 3.122450 5.807612 5.156803 5.367132 5.590140 3.328110 4.475242 5.955871 5.427841 3.980937 2.883788 0.000000 3.374254 4.748935 3.543049 3.300722 3.320086 5.353154 0.962044 4.651396 6.809343 4.761589 5.510149 0.987571 4.939396 3.645216 4.788913 3.499913 3.079518 1.821647 4.138785 3.563938 1.976396 3.145605 2.733853 5.261122 5.860034 0.000000 3.379635 3.532934 4.750132 3.185843 3.387075 3.417308 4.952210 2.907621 3.596500 4.185734 3.052173 3.671770 0.974508 0.979771 6.178520 5.312704 4.573982 4.093729 1.539914 3.073171 5.379167 5.547119 2.818993 3.785867 2.864403 4.351422 0.000000 4.243590 5.214915 4.490614 2.981377 5.788458 3.392472 4.916344 3.268165 5.843161 1.903008 5.007053 4.264661 5.264080 5.062030 0.962405 0.995116 1.839869 3.110020 4.315448 3.294381 3.026352 3.179468 4.877770 2.838986 5.030069 4.025411 5.244444 0.000000 4.574477 5.718691 5.191054 3.611684 5.199086 4.290843 3.456416 2.870995 6.429879 3.355667 5.604831 3.222530 4.707066 4.074073 3.452374 3.037045 0.979871 0.978412 3.037124 1.506093 3.336021 4.363792 4.311506 3.738358 5.508584 2.783820 4.191606 2.787448 0.000000 4.481261 5.069908 5.622819 3.482252 5.137896 2.907135 5.061434 1.038420 4.610624 2.896504 4.287423 4.168609 2.886048 3.032791 4.588327 4.292417 2.859749 3.039246 1.026332 1.034749 5.034995 5.515189 4.267673 2.533974 3.824488 4.323825 2.557823 3.810831 2.531064 0.000000 3.416082 4.680361 2.862765 2.992760 4.642538 4.961473 3.586602 5.081635 6.733705 3.988595 5.403832 3.159140 5.910693 5.138551 3.124851 1.706438 3.257240 3.363924 5.413251 4.681832 0.972269 0.969613 4.000007 4.852041 5.873209 2.900986 5.767693 2.689152 3.814869 5.341779 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6302,-1.682,-.1195;-1.9836,-1.9086,-.5083;.1846,-2.698,-.6484;-.2227,-.4291,-.6073;-.8525,-2.4225,1.7532;-1.4093,1.6319,-1.4848;2.5007,-1.2772,2.4777;-.5226,2.5915,.0071;-3.8363,.6837,-1.2789;.1306,1.8157,-1.7017;-2.7136,-.3443,-.9508;1.1471,-1.1901,1.6916;-2.5359,.7459,1.004;-1.4803,-.0784,1.772;2.571,1.6172,-2.3481;2.1457,.3237,-1.5733;2.1906,1.7488,.092;2.1252,.9305,1.4076;-.9713,1.9185,1.4279;.624,2.3392,1.1479;2.664,-1.2128,-.1369;1.8686,-1.8546,-1.2598;-.5246,-1.6121,1.3495;-.6897,2.2885,-1.4562;-2.9586,.5999,-.8934;2.0788,-.8639,1.7183;-1.9488,.7821,1.7809;1.9611,1.2961,-1.6764;2.0419,1.8398,1.0563;-.359,2.6405,1.0314;2.6114,-1.2503,-1.1071; 0.5137819 0.4994626 0.3794359 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= 1.45D-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 -1012.99837853276 -1012.99837853 1 1.009876788975e+03 -4.671996720400e+03 1.514248851911e+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. PT94.800S Wed Mar 13 18:53:43 2024 -24.64648 -24.64057 -24.63985 -19.18050 -19.15995 -19.15843 -19.14583 -19.14214 -19.14110 -19.13914 -19.13899 -19.12696 -6.85755 -1.20012 -1.15667 -1.15450 -1.08923 -1.04969 -1.04889 -1.03908 -1.03284 -1.02928 -1.02207 -1.01867 -1.01255 -0.58764 -0.58412 -0.57591 -0.57469 -0.57071 -0.55872 -0.55336 -0.55151 -0.54751 -0.53612 -0.52686 -0.50457 -0.49866 -0.45999 -0.45153 -0.44047 -0.43356 -0.43075 -0.42193 -0.41756 -0.41415 -0.40550 -0.40404 -0.39382 -0.38569 -0.38306 -0.37040 -0.36817 -0.35489 -0.35388 -0.34395 -0.34020 -0.33825 -0.33634 -0.33546 -0.32323 -0.02361 -0.00180 0.00899 0.02866 0.03702 0.06051 0.06843 0.07519 0.07780 0.08898 0.09271 0.10895 0.12171 0.12732 0.13100 0.13179 0.13349 0.14409 0.14869 0.15429 0.16357 0.16893 0.17302 0.18045 0.18363 0.18831 0.19503 0.19812 0.20202 0.21099 0.21193 0.21606 0.21812 0.22163 0.22549 0.23273 0.24201 0.24617 0.24994 0.25123 0.25479 0.25884 0.26150 0.27210 0.27427 0.27881 0.28303 0.29029 0.29442 0.29672 0.30144 0.30784 0.31666 0.32896 0.33159 0.34429 0.35250 0.35963 0.37088 0.37847 0.39205 0.40834 0.42235 0.42711 0.44126 0.44892 0.45171 0.46144 0.46741 0.48523 0.49076 0.50043 0.51153 0.51677 0.52428 0.53272 0.54112 0.54996 0.55627 0.56419 0.56856 0.57356 0.57775 0.58634 0.59485 0.59863 0.60622 0.61000 0.62241 0.63414 0.64526 0.64738 0.65509 0.66835 0.69801 0.78915 0.92019 0.93919 0.94737 0.95865 0.96051 0.96722 0.97484 0.98991 0.99206 0.99911 1.00195 1.01870 1.02446 1.03263 1.03563 1.03888 1.04680 1.05454 1.06117 1.06549 1.07750 1.08591 1.11188 1.11310 1.11959 1.12725 1.13955 1.16810 1.19550 1.23490 1.24432 1.25709 1.26490 1.27574 1.28893 1.29740 1.30452 1.31528 1.31790 1.32560 1.33651 1.36232 1.37363 1.38515 1.38674 1.39212 1.40284 1.40628 1.41615 1.41848 1.43438 1.44580 1.46929 1.47267 1.49833 1.50163 1.51443 1.51860 1.53683 1.54056 1.54339 1.56527 1.57038 1.58404 1.60151 1.61535 1.62430 1.63683 1.64914 1.65871 1.67563 1.68877 1.69729 1.71577 1.72362 1.72718 1.74838 1.76643 1.76915 1.79056 1.80881 1.82500 1.82731 1.85447 1.88121 1.92247 1.98986 2.01183 2.02544 2.03148 2.06214 2.13423 2.14646 2.15889 2.17586 2.19886 2.20736 2.21948 2.24425 2.27811 2.28686 2.31240 2.32923 2.34077 2.37513 2.38861 2.40172 2.44125 2.45025 2.46059 2.49318 2.51362 2.54054 2.63317 2.64684 2.65747 2.66681 2.69029 2.69350 2.69686 2.73398 2.75881 2.77034 2.79484 2.82543 2.84038 2.86117 2.95469 3.04324 3.06671 3.07365 3.07620 3.09802 3.10900 3.11493 3.12225 3.12695 3.13266 3.13766 3.14924 3.15922 3.16410 3.18050 3.18796 3.21843 3.29018 3.29131 3.29791 3.30383 3.32375 3.33076 3.33459 3.35082 3.35332 3.49297 3.50473 3.65595 3.67218 3.67562 3.69272 3.71947 3.72889 3.76136 3.78562 3.80968 3.81565 3.83268 3.84259 3.85200 3.87124 3.87594 3.88175 3.88929 3.90203 3.90735 3.91719 3.92066 3.92276 3.93978 3.95003 3.97041 3.98161 4.09746 4.24002 4.25426 4.37338 4.65544 4.69404 4.97361 4.98528 4.99038 5.00163 5.00758 5.01636 5.03978 5.13155 5.22535 5.30334 5.37530 5.39150 5.40804 5.42536 5.44767 5.45845 5.49236 5.55819 5.63313 5.64188 5.65115 5.65429 5.67160 5.69130 5.72986 5.73058 5.73822 6.34046 6.37196 6.40242 6.44383 6.46318 6.50644 6.57561 6.65472 6.69779 14.57596 49.88175 49.88800 49.89999 49.90590 49.91855 49.93067 49.93620 49.95592 49.97649 66.83569 66.84488 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.786709 -0.362219 -0.369918 -0.385871 0.293694 0.342837 0.302276 0.446304 0.314119 0.362009 0.297557 0.363597 0.322708 0.351626 0.306707 0.414159 0.327756 0.374395 0.467951 0.469901 0.329848 0.282432 -0.748820 -0.598560 -0.682300 -0.725486 -0.629938 -0.771730 -0.627276 -0.668953 -0.585515 -0.00000 -0.3625 -0.3577 1.0778 1.1921 -70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487 8.0007 -12.6183 4.6176 -0.2995 5.8676 -14.0487 -53.3203 -24.6270 -4.6449 4.8926 10.8591 -23.0843 23.6882 -22.3772 16.4650 -17.5573 -1345.4058 -1560.9177 -742.6462 -20.8052 128.5868 16.2792 -67.6662 40.1470 -64.4642 -514.5238 -324.5284 -363.4628 -105.6206 -32.9295 19.7366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9983785 RMSD=1.714e-09 Dipole=0.4327894,0.176872,-0.0370005 Quadrupole=7.1861208,-10.4057341,3.2196133,1.2008739,-5.3495818,8.9756168 PG=C01 [X(B1F3H18O9)] 0 1.049278592 -0.9666499303 1.1040963349 0 1.1262110543 -0.5318500655 2.460272854 0 1.1610418854 -2.3669892547 1.054996848 0 -0.1830696432 -0.5584908421 0.5670291954 0 2.968225269 -0.4983397826 0.6537893011 0 -1.9571668241 1.1314288803 1.2171307779 0 2.2264530424 -1.2829901509 -2.7979675936 0 -1.5912911321 1.9661247354 -0.5441928021 0 -0.7941353768 1.949315311 3.4103731872 0 -2.4943075241 0.2861972297 0.0133905853 0 -0.0803223917 0.755720599 2.7099205855 0 1.8044937106 -0.8130831978 -1.3629989374 0 0.669476054 2.2924135417 1.2547955339 0 1.5962589139 1.476760162 0.327845632 0 -3.2621210633 -1.5273935298 -1.5785949634 0 -1.7847284413 -1.822874466 -1.1491655696 0 -1.4438702291 -0.1123766034 -2.4773246304 0 0.0787384921 -0.0396144187 -2.7621648448 0 -0.0179242403 2.4038167547 -0.6207918092 0 -0.7624995217 1.661279775 -1.9226216189 0 0.1882345467 -2.5196358467 -1.7099857234 0 -0.1169328772 -3.0200378315 -0.3093439489 0 2.0939736101 -0.310866281 0.2964403631 0 -2.4731607377 1.1876220413 0.3923233087 0 -0.5967579449 1.5694440341 2.5486070476 0 1.4617727355 -1.104994165 -2.2419908594 0 1.1338234348 2.3375800142 0.3992212391 0 -2.4501259095 -1.0970203986 -1.2928234933 0 -0.7504546846 0.4726808713 -2.8475012889 0 -0.877951074 2.3725576594 -1.1800184475 0 -0.5100437252 -2.9565198447 -1.1934132627 Gaussian 16 13-Mar-2024 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 pop=nbo7read 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9667,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF18 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1134.9096239377 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) -0.0369229572 0.000000 1.426248 0.000000 1.405650 2.311655 0.000000 1.404890 2.302020 2.305518 0.000000 2.025944 2.580217 2.630348 3.153063 0.000000 3.667891 3.717407 4.689184 2.534932 5.218523 0.000000 4.088021 5.424374 4.141919 4.201655 3.616701 6.281171 0.000000 4.276755 4.759360 5.376674 3.097029 5.319580 1.983140 5.496492 0.000000 4.149692 3.278201 5.291597 3.840195 5.267364 2.613789 7.623336 4.034146 0.000000 3.913600 4.445738 4.635291 2.522268 5.555616 1.565863 5.714163 1.987082 4.146811 0.000000 2.611748 1.782101 3.745808 2.515888 3.885098 2.427370 6.309864 3.786470 1.557187 3.649527 0.000000 2.584665 3.893144 2.945396 2.782128 2.349632 4.958658 1.567800 4.463832 6.096622 4.645703 4.754193 0.000000 3.284578 3.104553 4.689519 3.054098 3.665209 2.872030 5.624285 2.907558 2.628001 3.946583 2.245220 4.217253 0.000000 2.621451 2.966935 3.936061 2.713939 2.426840 3.679255 4.217117 3.340719 3.929284 4.271891 3.000851 2.854067 1.543844 0.000000 5.108760 6.046571 5.215851 3.875956 6.697739 4.072877 5.627704 4.008283 6.562641 2.532403 5.807566 5.121260 6.170615 6.021903 0.000000 3.720471 4.813352 3.719134 2.666327 5.253152 3.789063 4.370309 3.841865 6.000007 2.510622 4.944360 3.734691 5.360760 4.949770 1.566655 0.000000 4.446589 5.582217 4.934181 3.325166 5.423968 3.931860 3.865801 2.842340 6.271979 2.732388 5.433265 3.504936 4.917110 4.431334 2.473060 2.192258 0.000000 4.092593 5.349145 4.599867 3.379543 4.497589 4.620719 2.481923 3.425111 6.543545 3.798740 5.531869 2.352477 4.682232 3.761705 3.843913 3.042087 1.550731 0.000000 3.933727 4.406829 5.192188 3.195850 4.354786 2.959323 4.834239 1.634908 4.130299 3.319484 3.716687 3.771011 2.000689 2.089242 5.186195 4.611474 3.436752 3.250412 0.000000 4.398815 5.252315 5.365927 3.385481 5.021967 3.400885 4.285883 1.637038 5.340861 2.939074 4.769261 3.609031 3.541873 3.265332 4.066214 3.712481 1.979348 2.074983 1.673474 0.000000 3.327495 4.714037 2.935095 3.027995 4.171501 5.147915 2.620559 4.964658 6.866924 4.247206 5.507781 2.375924 5.672507 4.701752 3.592598 2.166236 3.007902 2.696215 5.046705 4.292920 0.000000 2.752138 3.925209 1.980181 2.613736 4.099364 4.790748 3.834324 5.204873 6.244147 4.085004 4.834630 3.110099 5.593488 4.854094 3.705563 2.218117 3.862046 3.864912 5.433691 4.993411 1.518330 0.000000 1.474364 2.380666 2.381892 2.306396 0.962892 4.397684 3.246219 4.412769 4.811047 4.635615 3.419073 1.757771 3.118446 1.855886 5.803744 4.406844 4.499945 3.672848 3.559625 4.119834 3.540657 3.548900 0.000000 4.189879 4.493159 5.126580 2.885126 5.702588 0.974533 6.194211 1.503603 3.536655 0.978061 3.359088 5.038085 3.441016 4.080188 3.446489 3.451553 3.314259 4.238997 2.921253 2.917136 5.024588 4.873248 4.807637 0.000000 3.350794 2.718798 4.562482 2.936988 4.535986 1.953305 6.685265 3.272898 0.962237 3.416832 0.977176 5.171374 1.949354 3.122450 5.807612 5.156803 5.367132 5.590140 3.328110 4.475242 5.955871 5.427841 3.980937 2.883788 0.000000 3.374254 4.748935 3.543049 3.300722 3.320086 5.353154 0.962044 4.651396 6.809343 4.761589 5.510149 0.987571 4.939396 3.645216 4.788913 3.499913 3.079518 1.821647 4.138785 3.563938 1.976396 3.145605 2.733853 5.261122 5.860034 0.000000 3.379635 3.532934 4.750132 3.185843 3.387075 3.417308 4.952210 2.907621 3.596500 4.185734 3.052173 3.671770 0.974508 0.979771 6.178520 5.312704 4.573982 4.093729 1.539914 3.073171 5.379167 5.547119 2.818993 3.785867 2.864403 4.351422 0.000000 4.243590 5.214915 4.490614 2.981377 5.788458 3.392472 4.916344 3.268165 5.843161 1.903008 5.007053 4.264661 5.264080 5.062030 0.962405 0.995116 1.839869 3.110020 4.315448 3.294381 3.026352 3.179468 4.877770 2.838986 5.030069 4.025411 5.244444 0.000000 4.574477 5.718691 5.191054 3.611684 5.199086 4.290843 3.456416 2.870995 6.429879 3.355667 5.604831 3.222530 4.707066 4.074073 3.452374 3.037045 0.979871 0.978412 3.037124 1.506093 3.336021 4.363792 4.311506 3.738358 5.508584 2.783820 4.191606 2.787448 0.000000 4.481261 5.069908 5.622819 3.482252 5.137896 2.907135 5.061434 1.038420 4.610624 2.896504 4.287423 4.168609 2.886048 3.032791 4.588327 4.292417 2.859749 3.039246 1.026332 1.034749 5.034995 5.515189 4.267673 2.533974 3.824488 4.323825 2.557823 3.810831 2.531064 0.000000 3.416082 4.680361 2.862765 2.992760 4.642538 4.961473 3.586602 5.081635 6.733705 3.988595 5.403832 3.159140 5.910693 5.138551 3.124851 1.706438 3.257240 3.363924 5.413251 4.681832 0.972269 0.969613 4.000007 4.852041 5.873209 2.900986 5.767693 2.689152 3.814869 5.341779 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6302,-1.682,-.1195;-1.9836,-1.9086,-.5083;.1846,-2.698,-.6484;-.2227,-.4291,-.6073;-.8525,-2.4225,1.7532;-1.4093,1.6319,-1.4848;2.5007,-1.2772,2.4777;-.5226,2.5915,.0071;-3.8363,.6837,-1.2789;.1306,1.8157,-1.7017;-2.7136,-.3443,-.9508;1.1471,-1.1901,1.6916;-2.5359,.7459,1.004;-1.4803,-.0784,1.772;2.571,1.6172,-2.3481;2.1457,.3237,-1.5733;2.1906,1.7488,.092;2.1252,.9305,1.4076;-.9713,1.9185,1.4279;.624,2.3392,1.1479;2.664,-1.2128,-.1369;1.8686,-1.8546,-1.2598;-.5246,-1.6121,1.3495;-.6897,2.2885,-1.4562;-2.9586,.5999,-.8934;2.0788,-.8639,1.7183;-1.9488,.7821,1.7809;1.9611,1.2961,-1.6764;2.0419,1.8398,1.0563;-.359,2.6405,1.0314;2.6114,-1.2503,-1.1071; 0.5137819 0.4994626 0.3794359 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= 1.45D-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 -1012.99837853276 -1012.99837853 1 1.009876788975e+03 -4.671996720400e+03 1.514248851911e+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. PT5704.300S Wed Mar 13 19:07:18 2024 -24.64648 -24.64057 -24.63985 -19.18050 -19.15995 -19.15843 -19.14583 -19.14214 -19.14110 -19.13914 -19.13899 -19.12696 -6.85755 -1.20012 -1.15667 -1.15450 -1.08923 -1.04969 -1.04889 -1.03908 -1.03284 -1.02928 -1.02207 -1.01867 -1.01255 -0.58764 -0.58412 -0.57591 -0.57469 -0.57071 -0.55872 -0.55336 -0.55151 -0.54751 -0.53612 -0.52686 -0.50457 -0.49866 -0.45999 -0.45153 -0.44047 -0.43356 -0.43075 -0.42193 -0.41756 -0.41415 -0.40550 -0.40404 -0.39382 -0.38569 -0.38306 -0.37040 -0.36817 -0.35489 -0.35388 -0.34395 -0.34020 -0.33825 -0.33634 -0.33546 -0.32323 -0.02361 -0.00180 0.00899 0.02866 0.03702 0.06051 0.06843 0.07519 0.07780 0.08898 0.09271 0.10895 0.12171 0.12732 0.13100 0.13179 0.13349 0.14409 0.14869 0.15429 0.16357 0.16893 0.17302 0.18045 0.18363 0.18831 0.19503 0.19812 0.20202 0.21099 0.21193 0.21606 0.21812 0.22163 0.22549 0.23273 0.24201 0.24617 0.24994 0.25123 0.25479 0.25884 0.26150 0.27210 0.27427 0.27881 0.28303 0.29029 0.29442 0.29672 0.30144 0.30784 0.31666 0.32896 0.33159 0.34429 0.35250 0.35963 0.37088 0.37847 0.39205 0.40834 0.42235 0.42711 0.44126 0.44892 0.45171 0.46144 0.46741 0.48523 0.49076 0.50043 0.51153 0.51677 0.52428 0.53272 0.54112 0.54996 0.55627 0.56419 0.56856 0.57356 0.57775 0.58634 0.59485 0.59863 0.60622 0.61000 0.62241 0.63414 0.64526 0.64738 0.65509 0.66835 0.69801 0.78915 0.92019 0.93919 0.94737 0.95865 0.96051 0.96722 0.97484 0.98991 0.99206 0.99911 1.00195 1.01870 1.02446 1.03263 1.03563 1.03888 1.04680 1.05454 1.06117 1.06549 1.07750 1.08591 1.11188 1.11310 1.11959 1.12725 1.13955 1.16810 1.19550 1.23490 1.24432 1.25709 1.26490 1.27574 1.28893 1.29740 1.30452 1.31528 1.31790 1.32560 1.33651 1.36232 1.37363 1.38515 1.38674 1.39212 1.40284 1.40628 1.41615 1.41848 1.43438 1.44580 1.46929 1.47267 1.49833 1.50163 1.51443 1.51860 1.53683 1.54056 1.54339 1.56527 1.57038 1.58404 1.60151 1.61535 1.62430 1.63683 1.64914 1.65871 1.67563 1.68877 1.69729 1.71577 1.72362 1.72718 1.74838 1.76643 1.76915 1.79056 1.80881 1.82500 1.82731 1.85447 1.88121 1.92247 1.98986 2.01183 2.02544 2.03148 2.06214 2.13423 2.14646 2.15889 2.17586 2.19886 2.20736 2.21948 2.24425 2.27811 2.28686 2.31240 2.32923 2.34077 2.37513 2.38861 2.40172 2.44125 2.45025 2.46059 2.49318 2.51362 2.54054 2.63317 2.64684 2.65747 2.66681 2.69029 2.69350 2.69686 2.73398 2.75881 2.77034 2.79484 2.82543 2.84038 2.86117 2.95469 3.04324 3.06671 3.07365 3.07620 3.09802 3.10900 3.11493 3.12225 3.12695 3.13266 3.13766 3.14924 3.15922 3.16410 3.18050 3.18796 3.21843 3.29018 3.29131 3.29791 3.30383 3.32375 3.33076 3.33459 3.35082 3.35332 3.49297 3.50473 3.65595 3.67218 3.67562 3.69272 3.71947 3.72889 3.76136 3.78562 3.80968 3.81565 3.83268 3.84259 3.85200 3.87124 3.87594 3.88175 3.88929 3.90203 3.90735 3.91719 3.92066 3.92276 3.93978 3.95003 3.97041 3.98161 4.09746 4.24002 4.25426 4.37338 4.65544 4.69404 4.97361 4.98528 4.99038 5.00163 5.00758 5.01636 5.03978 5.13155 5.22535 5.30334 5.37530 5.39150 5.40804 5.42536 5.44767 5.45845 5.49236 5.55819 5.63313 5.64188 5.65115 5.65429 5.67160 5.69130 5.72986 5.73058 5.73822 6.34046 6.37196 6.40242 6.44383 6.46318 6.50644 6.57561 6.65472 6.69779 14.57596 49.88175 49.88800 49.89999 49.90590 49.91855 49.93067 49.93620 49.95592 49.97649 66.83569 66.84488 66.87992 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.786709 -0.362219 -0.369918 -0.385871 0.293694 0.342837 0.302276 0.446304 0.314119 0.362009 0.297557 0.363597 0.322708 0.351626 0.306707 0.414159 0.327756 0.374395 0.467951 0.469901 0.329848 0.282432 -0.748820 -0.598560 -0.682300 -0.725486 -0.629938 -0.771730 -0.627276 -0.668953 -0.585515 -0.00000 -0.3625 -0.3577 1.0778 1.1921 -70.8983 -91.5173 -74.2814 -0.2995 5.8676 -14.0487 8.0007 -12.6183 4.6176 -0.2995 5.8676 -14.0487 -53.3203 -24.6270 -4.6449 4.8926 10.8591 -23.0843 23.6882 -22.3772 16.4650 -17.5573 -1345.4058 -1560.9177 -742.6462 -20.8052 128.5868 16.2792 -67.6662 40.1470 -64.4642 -514.5238 -324.5284 -363.4628 -105.6206 -32.9295 19.7366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9983785 RMSD=1.714e-09 Dipole=0.4327894,0.176872,-0.0370005 Quadrupole=7.1861208,-10.4057341,3.2196133,1.2008739,-5.3495818,8.9756168 PG=C01 [X(B1F3H18O9)] 0 1.049278592 -0.9666499303 1.1040963349 0 1.1262110543 -0.5318500655 2.460272854 0 1.1610418854 -2.3669892547 1.054996848 0 -0.1830696432 -0.5584908421 0.5670291954 0 2.968225269 -0.4983397826 0.6537893011 0 -1.9571668241 1.1314288803 1.2171307779 0 2.2264530424 -1.2829901509 -2.7979675936 0 -1.5912911321 1.9661247354 -0.5441928021 0 -0.7941353768 1.949315311 3.4103731872 0 -2.4943075241 0.2861972297 0.0133905853 0 -0.0803223917 0.755720599 2.7099205855 0 1.8044937106 -0.8130831978 -1.3629989374 0 0.669476054 2.2924135417 1.2547955339 0 1.5962589139 1.476760162 0.327845632 0 -3.2621210633 -1.5273935298 -1.5785949634 0 -1.7847284413 -1.822874466 -1.1491655696 0 -1.4438702291 -0.1123766034 -2.4773246304 0 0.0787384921 -0.0396144187 -2.7621648448 0 -0.0179242403 2.4038167547 -0.6207918092 0 -0.7624995217 1.661279775 -1.9226216189 0 0.1882345467 -2.5196358467 -1.7099857234 0 -0.1169328772 -3.0200378315 -0.3093439489 0 2.0939736101 -0.310866281 0.2964403631 0 -2.4731607377 1.1876220413 0.3923233087 0 -0.5967579449 1.5694440341 2.5486070476 0 1.4617727355 -1.104994165 -2.2419908594 0 1.1338234348 2.3375800142 0.3992212391 0 -2.4501259095 -1.0970203986 -1.2928234933 0 -0.7504546846 0.4726808713 -2.8475012889 0 -0.877951074 2.3725576594 -1.1800184475 0 -0.5100437252 -2.9565198447 -1.1934132627 Gaussian 16 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0493,-.9667,1.1041;1.1262,-.5319,2.4603;1.161,-2.367,1.055;-.1831,-.5585,.567;2.9682,-.4983,.6538;-1.9572,1.1314,1.2171;2.2265,-1.283,-2.798;-1.5913,1.9661,-.5442;-.7941,1.9493,3.4104;-2.4943,.2862,.0134;-.0803,.7557,2.7099;1.8045,-.8131,-1.363;.6695,2.2924,1.2548;1.5963,1.4768,.3278;-3.2621,-1.5274,-1.5786;-1.7847,-1.8229,-1.1492;-1.4439,-.1124,-2.4773;.0787,-.0396,-2.7622;-.0179,2.4038,-.6208;-.7625,1.6613,-1.9226;.1882,-2.5196,-1.71;-.1169,-3.02,-.3093;2.094,-.3109,.2964;-2.4732,1.1876,.3923;-.5968,1.5694,2.5486;1.4618,-1.105,-2.242;1.1338,2.3376,.3992;-2.4501,-1.097,-1.2928;-.7505,.4727,-2.8475;-.878,2.3726,-1.18;-.51,-2.9565,-1.1934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF18 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1134.9096239377 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) -0.0369229572 0.000000 1.426248 0.000000 1.405650 2.311655 0.000000 1.404890 2.302020 2.305518 0.000000 2.025944 2.580217 2.630348 3.153063 0.000000 3.667891 3.717407 4.689184 2.534932 5.218523 0.000000 4.088021 5.424374 4.141919 4.201655 3.616701 6.281171 0.000000 4.276755 4.759360 5.376674 3.097029 5.319580 1.983140 5.496492 0.000000 4.149692 3.278201 5.291597 3.840195 5.267364 2.613789 7.623336 4.034146 0.000000 3.913600 4.445738 4.635291 2.522268 5.555616 1.565863 5.714163 1.987082 4.146811 0.000000 2.611748 1.782101 3.745808 2.515888 3.885098 2.427370 6.309864 3.786470 1.557187 3.649527 0.000000 2.584665 3.893144 2.945396 2.782128 2.349632 4.958658 1.567800 4.463832 6.096622 4.645703 4.754193 0.000000 3.284578 3.104553 4.689519 3.054098 3.665209 2.872030 5.624285 2.907558 2.628001 3.946583 2.245220 4.217253 0.000000 2.621451 2.966935 3.936061 2.713939 2.426840 3.679255 4.217117 3.340719 3.929284 4.271891 3.000851 2.854067 1.543844 0.000000 5.108760 6.046571 5.215851 3.875956 6.697739 4.072877 5.627704 4.008283 6.562641 2.532403 5.807566 5.121260 6.170615 6.021903 0.000000 3.720471 4.813352 3.719134 2.666327 5.253152 3.789063 4.370309 3.841865 6.000007 2.510622 4.944360 3.734691 5.360760 4.949770 1.566655 0.000000 4.446589 5.582217 4.934181 3.325166 5.423968 3.931860 3.865801 2.842340 6.271979 2.732388 5.433265 3.504936 4.917110 4.431334 2.473060 2.192258 0.000000 4.092593 5.349145 4.599867 3.379543 4.497589 4.620719 2.481923 3.425111 6.543545 3.798740 5.531869 2.352477 4.682232 3.761705 3.843913 3.042087 1.550731 0.000000 3.933727 4.406829 5.192188 3.195850 4.354786 2.959323 4.834239 1.634908 4.130299 3.319484 3.716687 3.771011 2.000689 2.089242 5.186195 4.611474 3.436752 3.250412 0.000000 4.398815 5.252315 5.365927 3.385481 5.021967 3.400885 4.285883 1.637038 5.340861 2.939074 4.769261 3.609031 3.541873 3.265332 4.066214 3.712481 1.979348 2.074983 1.673474 0.000000 3.327495 4.714037 2.935095 3.027995 4.171501 5.147915 2.620559 4.964658 6.866924 4.247206 5.507781 2.375924 5.672507 4.701752 3.592598 2.166236 3.007902 2.696215 5.046705 4.292920 0.000000 2.752138 3.925209 1.980181 2.613736 4.099364 4.790748 3.834324 5.204873 6.244147 4.085004 4.834630 3.110099 5.593488 4.854094 3.705563 2.218117 3.862046 3.864912 5.433691 4.993411 1.518330 0.000000 1.474364 2.380666 2.381892 2.306396 0.962892 4.397684 3.246219 4.412769 4.811047 4.635615 3.419073 1.757771 3.118446 1.855886 5.803744 4.406844 4.499945 3.672848 3.559625 4.119834 3.540657 3.548900 0.000000 4.189879 4.493159 5.126580 2.885126 5.702588 0.974533 6.194211 1.503603 3.536655 0.978061 3.359088 5.038085 3.441016 4.080188 3.446489 3.451553 3.314259 4.238997 2.921253 2.917136 5.024588 4.873248 4.807637 0.000000 3.350794 2.718798 4.562482 2.936988 4.535986 1.953305 6.685265 3.272898 0.962237 3.416832 0.977176 5.171374 1.949354 3.122450 5.807612 5.156803 5.367132 5.590140 3.328110 4.475242 5.955871 5.427841 3.980937 2.883788 0.000000 3.374254 4.748935 3.543049 3.300722 3.320086 5.353154 0.962044 4.651396 6.809343 4.761589 5.510149 0.987571 4.939396 3.645216 4.788913 3.499913 3.079518 1.821647 4.138785 3.563938 1.976396 3.145605 2.733853 5.261122 5.860034 0.000000 3.379635 3.532934 4.750132 3.185843 3.387075 3.417308 4.952210 2.907621 3.596500 4.185734 3.052173 3.671770 0.974508 0.979771 6.178520 5.312704 4.573982 4.093729 1.539914 3.073171 5.379167 5.547119 2.818993 3.785867 2.864403 4.351422 0.000000 4.243590 5.214915 4.490614 2.981377 5.788458 3.392472 4.916344 3.268165 5.843161 1.903008 5.007053 4.264661 5.264080 5.062030 0.962405 0.995116 1.839869 3.110020 4.315448 3.294381 3.026352 3.179468 4.877770 2.838986 5.030069 4.025411 5.244444 0.000000 4.574477 5.718691 5.191054 3.611684 5.199086 4.290843 3.456416 2.870995 6.429879 3.355667 5.604831 3.222530 4.707066 4.074073 3.452374 3.037045 0.979871 0.978412 3.037124 1.506093 3.336021 4.363792 4.311506 3.738358 5.508584 2.783820 4.191606 2.787448 0.000000 4.481261 5.069908 5.622819 3.482252 5.137896 2.907135 5.061434 1.038420 4.610624 2.896504 4.287423 4.168609 2.886048 3.032791 4.588327 4.292417 2.859749 3.039246 1.026332 1.034749 5.034995 5.515189 4.267673 2.533974 3.824488 4.323825 2.557823 3.810831 2.531064 0.000000 3.416082 4.680361 2.862765 2.992760 4.642538 4.961473 3.586602 5.081635 6.733705 3.988595 5.403832 3.159140 5.910693 5.138551 3.124851 1.706438 3.257240 3.363924 5.413251 4.681832 0.972269 0.969613 4.000007 4.852041 5.873209 2.900986 5.767693 2.689152 3.814869 5.341779 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6302,-1.682,-.1195;-1.9836,-1.9086,-.5083;.1846,-2.698,-.6484;-.2227,-.4291,-.6073;-.8525,-2.4225,1.7532;-1.4093,1.6319,-1.4848;2.5007,-1.2772,2.4777;-.5226,2.5915,.0071;-3.8363,.6837,-1.2789;.1306,1.8157,-1.7017;-2.7136,-.3443,-.9508;1.1471,-1.1901,1.6916;-2.5359,.7459,1.004;-1.4803,-.0784,1.772;2.571,1.6172,-2.3481;2.1457,.3237,-1.5733;2.1906,1.7488,.092;2.1252,.9305,1.4076;-.9713,1.9185,1.4279;.624,2.3392,1.1479;2.664,-1.2128,-.1369;1.8686,-1.8546,-1.2598;-.5246,-1.6121,1.3495;-.6897,2.2885,-1.4562;-2.9586,.5999,-.8934;2.0788,-.8639,1.7183;-1.9488,.7821,1.7809;1.9611,1.2961,-1.6764;2.0419,1.8398,1.0563;-.359,2.6405,1.0314;2.6114,-1.2503,-1.1071; 0.5137819 0.4994626 0.3794359 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= 2.87D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00548033564 -1013.04773229615 -0.042251960511 -1013.04794139707 -0.000209100917 -1013.04825655396 -0.000315156890 -1013.04827286004 -0.000016306082 -1013.04827429697 -0.000001436926 -1013.04827441031 -0.000000113349 -1013.04827442937 -0.000000019058 -1013.04827442935 0.000000000020 -1013.04827442937 -0.000000000016 -1013.04827443 10 1.009728235376e+03 -4.672272002009e+03 1.514622791223e+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. PT3312.100S Wed Mar 13 19:14:14 2024 -24.64270 -24.63618 -24.63560 -19.17967 -19.15729 -19.15596 -19.14440 -19.14097 -19.13896 -19.13852 -19.13678 -19.12561 -6.84504 -1.19389 -1.15140 -1.14898 -1.08726 -1.04644 -1.04537 -1.03670 -1.03011 -1.02746 -1.01967 -1.01461 -1.00992 -0.58571 -0.57891 -0.57309 -0.57196 -0.56677 -0.55635 -0.55130 -0.54918 -0.54554 -0.53310 -0.52226 -0.49956 -0.49338 -0.45854 -0.44936 -0.43958 -0.43120 -0.42908 -0.41939 -0.41597 -0.41252 -0.40386 -0.40264 -0.39230 -0.38256 -0.38064 -0.36774 -0.36523 -0.35289 -0.35205 -0.34308 -0.33973 -0.33824 -0.33662 -0.33270 -0.32242 -0.02254 -0.00123 0.00848 0.02782 0.03630 0.05948 0.06748 0.07442 0.07583 0.08838 0.09231 0.10850 0.12039 0.12593 0.12968 0.13028 0.13199 0.14250 0.14777 0.15286 0.16117 0.16668 0.17142 0.17676 0.18166 0.18504 0.18957 0.19125 0.19928 0.20600 0.20758 0.21290 0.21346 0.21745 0.22237 0.22784 0.23944 0.24184 0.24691 0.24847 0.24907 0.25447 0.25687 0.26525 0.26900 0.27051 0.27780 0.28562 0.28941 0.29155 0.29343 0.29985 0.30546 0.30865 0.32185 0.32677 0.34299 0.34770 0.36064 0.37086 0.37948 0.38461 0.40126 0.40972 0.41899 0.42101 0.42595 0.43342 0.44031 0.45132 0.46357 0.46728 0.47277 0.47601 0.48511 0.49078 0.49613 0.50057 0.50747 0.51131 0.52306 0.52855 0.53474 0.53792 0.55041 0.55583 0.55896 0.56437 0.57404 0.58009 0.58377 0.59335 0.60401 0.61405 0.61942 0.62244 0.63481 0.64540 0.64823 0.64980 0.67507 0.68926 0.69922 0.71015 0.71503 0.71955 0.72871 0.74022 0.75012 0.76364 0.77040 0.79249 0.80518 0.81823 0.82365 0.82760 0.84007 0.84449 0.85632 0.85900 0.86583 0.87872 0.88428 0.88973 0.89544 0.90794 0.91371 0.91922 0.92613 0.93169 0.93631 0.94017 0.94694 0.95379 0.95604 0.96506 0.96852 0.98285 0.99280 0.99495 1.00115 1.00432 1.01121 1.01932 1.02414 1.02964 1.03994 1.04644 1.05048 1.05693 1.05982 1.06548 1.07640 1.08616 1.09311 1.09783 1.10415 1.10585 1.12171 1.12563 1.13418 1.14678 1.15158 1.15718 1.16499 1.17986 1.19171 1.19656 1.20270 1.21397 1.21968 1.22678 1.23227 1.24298 1.25539 1.25568 1.27915 1.28683 1.29041 1.30221 1.31116 1.31620 1.31969 1.33304 1.34496 1.34639 1.35163 1.35669 1.36767 1.37656 1.38222 1.39270 1.39907 1.41048 1.41711 1.42682 1.43317 1.44275 1.44877 1.45432 1.46246 1.46518 1.47320 1.48334 1.50010 1.50261 1.50570 1.51992 1.52707 1.53284 1.54039 1.55345 1.55604 1.56222 1.58202 1.59054 1.60293 1.61662 1.61969 1.63937 1.64422 1.66035 1.68430 1.69261 1.70557 1.70803 1.72231 1.72926 1.75099 1.76896 1.77445 1.78119 1.78561 1.79875 1.80591 1.83458 1.84914 1.86323 1.87131 1.89042 1.92482 1.94788 1.95702 1.96425 1.97052 2.01255 2.03029 2.05104 2.06676 2.07884 2.08363 2.09143 2.11298 2.11851 2.14152 2.16103 2.18510 2.20709 2.22377 2.24411 2.24969 2.27155 2.30148 2.32142 2.33482 2.36098 2.38281 2.42078 2.55268 2.58374 2.60750 2.67892 2.69122 2.70315 2.73460 2.73784 2.74577 2.75554 2.78040 2.79132 2.81195 2.82867 2.84925 2.85320 2.87232 2.88226 2.92214 2.94653 2.97308 2.99162 3.00281 3.02804 3.03086 3.08393 3.13752 3.15556 3.17722 3.19885 3.21578 3.24467 3.25890 3.27393 3.27560 3.29516 3.29680 3.30383 3.31142 3.34868 3.35761 3.36721 3.37262 3.38627 3.40266 3.41448 3.42381 3.42661 3.42917 3.44631 3.45020 3.45857 3.46335 3.47210 3.47966 3.48387 3.48869 3.49617 3.50106 3.50747 3.52132 3.53988 3.54630 3.54972 3.57018 3.58303 3.58642 3.60873 3.60984 3.62544 3.67700 3.76840 3.80434 3.82811 3.85072 3.88031 3.88667 3.91401 3.93515 3.95337 3.97697 4.01279 4.03639 4.03653 4.05852 4.08016 4.09668 4.10433 4.13222 4.13703 4.14921 4.16004 4.18103 4.19487 4.20573 4.21772 4.24833 4.25407 4.28154 4.29790 4.32044 4.33469 4.35207 4.35788 4.36360 4.37332 4.39193 4.41539 4.43322 4.61947 4.62777 4.63031 4.64354 4.67200 4.67914 4.68121 4.69315 4.70492 4.71393 4.72403 4.73630 4.75792 4.76945 4.78400 4.80235 4.81407 4.82498 4.82566 4.84574 4.85805 4.85919 4.87936 4.89275 4.91104 4.91355 4.92922 4.94603 4.95881 4.96065 4.97302 4.99295 5.02062 5.04057 5.05068 5.06380 5.07211 5.07826 5.09631 5.10579 5.11491 5.12284 5.15295 5.16355 5.16791 5.17624 5.18221 5.21409 5.22957 5.23273 5.25048 5.25441 5.26572 5.26918 5.28457 5.29457 5.29979 5.30678 5.31544 5.33406 5.35312 5.35938 5.36956 5.37992 5.38249 5.39201 5.39811 5.40018 5.40598 5.42454 5.43121 5.43518 5.45341 5.46060 5.47900 5.50025 5.51480 5.52230 5.53449 5.54786 5.55806 5.55935 5.56924 5.57114 5.57904 5.59328 5.59701 5.60465 5.60592 5.61480 5.63016 5.64217 5.67018 5.69985 5.70926 5.71468 5.73314 5.74316 5.75314 5.76035 5.78372 5.80767 5.82685 5.85665 5.87997 5.89886 5.91899 5.93689 5.96632 6.12733 6.45991 6.47507 6.55643 6.56450 6.60683 6.61504 6.65913 6.66386 6.66521 6.69301 6.71064 6.71468 6.73625 6.73757 6.75272 6.77620 6.84183 6.88084 6.88202 6.93028 6.94055 6.95124 6.95909 6.97919 6.99488 7.00206 7.01228 7.02027 7.02670 7.03690 7.05627 7.07331 7.08714 7.09229 7.13097 7.13675 7.15116 7.16997 7.19355 7.26654 7.37313 7.39106 7.39771 7.44125 7.49275 7.67662 8.05784 8.09526 14.34376 14.35280 14.36230 14.37870 14.37969 14.39342 14.39993 14.40538 14.40977 14.41321 14.42052 14.42311 14.43005 14.43927 14.44446 14.44660 14.45678 14.45742 14.46704 14.47147 14.47762 14.48705 14.49391 14.49784 14.50674 14.51148 14.59644 14.66162 14.66582 14.67145 14.67476 14.67863 14.68493 14.69497 14.70551 14.83766 14.85991 14.97759 15.04204 15.04292 15.04513 15.04994 15.05483 15.06172 15.10219 16.05021 19.35349 19.37978 19.38252 19.39098 19.41689 19.42244 19.44535 19.44886 19.47329 19.49978 19.51189 19.52840 19.61783 19.63234 19.69580 50.00133 50.00979 50.02185 50.03842 50.05570 50.06529 50.07511 50.09542 50.17193 67.00909 67.07511 67.09399 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.991970 -0.416451 -0.419821 -0.225805 0.254227 0.346053 0.271581 0.552732 0.272656 0.362271 0.315075 0.422776 0.311612 0.387084 0.279093 0.483676 0.349266 0.373112 0.552702 0.562109 0.301219 0.272211 -0.994170 -0.679940 -0.625644 -0.694087 -0.688477 -0.767977 -0.713069 -0.838987 -0.596998 -0.00000 -0.2882 -0.0234 1.1109 1.1479 -70.4846 -89.9494 -73.7719 -0.4038 5.5252 -13.4490 7.5840 -11.8808 4.2968 -0.4038 5.5252 -13.4490 -50.5413 -21.0965 -3.9445 4.2298 11.3652 -22.2800 23.2158 -20.7492 16.0403 -16.7415 -1341.8874 -1540.9250 -740.9474 -22.5918 124.2074 17.2615 -64.2588 36.9924 -61.2781 -509.5669 -321.6599 -358.6730 -101.4894 -31.5824 18.5583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0482744 RMSD=1.991e-09 Dipole=0.3540688,0.2565978,-0.1129687 Quadrupole=6.884081,-9.8256109,2.9415299,1.0612082,-5.0764184,8.5886669 PG=C01 [X(B1F3H18O9)] 0 1.049278592 -0.9666499303 1.1040963349 0 1.1262110543 -0.5318500655 2.460272854 0 1.1610418854 -2.3669892547 1.054996848 0 -0.1830696432 -0.5584908421 0.5670291954 0 2.968225269 -0.4983397826 0.6537893011 0 -1.9571668241 1.1314288803 1.2171307779 0 2.2264530424 -1.2829901509 -2.7979675936 0 -1.5912911321 1.9661247354 -0.5441928021 0 -0.7941353768 1.949315311 3.4103731872 0 -2.4943075241 0.2861972297 0.0133905853 0 -0.0803223917 0.755720599 2.7099205855 0 1.8044937106 -0.8130831978 -1.3629989374 0 0.669476054 2.2924135417 1.2547955339 0 1.5962589139 1.476760162 0.327845632 0 -3.2621210633 -1.5273935298 -1.5785949634 0 -1.7847284413 -1.822874466 -1.1491655696 0 -1.4438702291 -0.1123766034 -2.4773246304 0 0.0787384921 -0.0396144187 -2.7621648448 0 -0.0179242403 2.4038167547 -0.6207918092 0 -0.7624995217 1.661279775 -1.9226216189 0 0.1882345467 -2.5196358467 -1.7099857234 0 -0.1169328772 -3.0200378315 -0.3093439489 0 2.0939736101 -0.310866281 0.2964403631 0 -2.4731607377 1.1876220413 0.3923233087 0 -0.5967579449 1.5694440341 2.5486070476 0 1.4617727355 -1.104994165 -2.2419908594 0 1.1338234348 2.3375800142 0.3992212391 0 -2.4501259095 -1.0970203986 -1.2928234933 0 -0.7504546846 0.4726808713 -2.8475012889 0 -0.877951074 2.3725576594 -1.1800184475 0 -0.5100437252 -2.9565198447 -1.1934132627