Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF86 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0218,-1.5943,-.461;1.7314,-1.7086,-1.6487;.6184,-2.8011,.0486;1.8568,-.922,.4749;-.1961,-.7614,-.7198;-1.0861,-.8822,-.1326;-.0335,.2159,-.9442;.1162,1.8103,1.905;2.1534,-.0567,-2.6877;-.3217,-1.1089,2.9759;.2317,1.6851,-1.307;.9617,1.6059,-1.9611;-2.7378,1.7669,.7486;-3.402,2.2065,1.283;-.593,1.9912,-1.7505;-1.8446,2.0924,1.0633;2.2742,.8849,-2.8707;3.1382,1.0962,-2.511;-.3146,2.4901,1.3604;.098,2.4156,.4848;-.978,-1.8147,2.8554;-.4866,-2.554,2.4855;-2.2916,2.2759,-1.9874;-2.6224,2.1773,-1.0762;-2.717,1.5802,-2.4926;-2.2167,-.9328,.6491;-1.9166,-1.2784,1.5245;-2.5484,-.0222,.7844;.9403,.2803,2.6518;1.638,.4275,3.2939;1.3599,-.1365,1.8742; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212029/Gau-10007.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212029/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF86/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF86 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 11 12 13 13 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 31 6 7 26 11 19 29 17 21 12 15 20 17 14 16 24 28 23 19 18 20 22 27 24 25 27 28 30 31 1.3883 1.3707 1.4231 1.498 1.6799 1.0731 1.0158 1.3754 1.5364 0.9718 1.8915 0.9668 0.9712 0.9834 0.9852 1.9397 1.7521 0.9592 1.0015 1.8739 1.7995 1.7385 1.6085 0.9594 0.9708 0.9617 1.7146 0.9744 0.9593 0.9879 0.9785 0.9595 0.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 11 14 14 14 16 16 24 11 9 9 12 8 8 16 11 10 10 22 15 15 24 13 6 6 27 21 13 8 8 30 1 1 1 1 1 1 4 5 5 5 11 11 11 11 11 11 12 13 13 13 13 13 13 15 17 17 17 19 19 19 20 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 3 4 5 4 5 5 31 6 7 7 12 15 20 15 20 20 17 16 24 28 24 28 28 23 12 18 18 16 20 20 19 22 27 27 24 25 25 23 27 28 28 26 26 30 31 31 113.3273 107.5557 108.2694 110.1325 108.329 109.1493 126.5223 121.1414 116.2985 111.2126 102.0149 105.0018 97.4751 110.3101 134.1037 103.9554 159.1571 107.0638 119.0034 121.1656 100.3632 102.8898 103.3367 158.4612 102.0556 104.838 112.9142 110.6201 105.2729 102.636 153.0475 105.1393 103.8218 102.7998 100.8181 112.7227 105.5759 162.4969 105.4689 108.8448 107.8133 164.4938 163.3637 117.1874 102.5928 106.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 19 13 4 5 5 19 13 4 6 7 8 16 31 6 7 8 16 31 26 11 29 19 29 26 11 29 19 29 8 8 5 1 11 8 8 5 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.927 168.6954 172.118 176.8948 178.0604 179.2345 178.5191 174.8744 171.7644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 18 14 14 24 24 28 28 16 16 20 20 7 15 20 7 12 20 7 12 15 11 11 14 16 28 14 16 24 11 11 8 16 10 10 22 15 25 6 28 6 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 12 13 13 13 13 13 13 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 19 19 21 21 21 23 23 26 26 26 26 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 11 11 26 26 26 26 17 19 19 19 19 19 19 29 29 29 29 12 12 12 15 15 15 20 20 20 17 17 24 24 24 28 28 28 23 23 20 20 22 27 27 24 24 27 27 28 28 31 31 31 6 7 6 7 6 7 8 30 12 15 20 12 15 20 27 28 27 28 9 8 20 8 20 8 20 30 31 30 31 17 17 17 23 23 23 19 19 19 9 18 23 23 23 26 26 26 24 25 11 11 27 26 26 13 13 21 21 13 13 160.6347 -75.4247 43.3819 152.4695 -67.1618 29.1947 169.5634 -90.73 49.6387 -72.9609 161.6788 45.2293 160.2072 -92.9594 -170.2445 -55.2666 51.5669 24.6555 139.3387 -115.7994 -1.1161 111.9981 102.0228 -147.7005 -132.8337 -22.557 -28.0408 82.2359 -148.0494 96.5215 105.2777 -10.1514 -15.0024 -126.1617 98.0454 51.5216 160.7285 -50.3299 -42.9481 -157.754 64.6064 15.4195 -96.5785 160.1044 43.8437 -62.2027 -171.8066 -52.4528 51.6642 18.0948 -94.016 88.5512 -27.2558 -108.377 49.3376 -60.0346 -13.3863 104.0989 9.1552 -107.009 -1.4325 112.5012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1093.3740585978 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= 1.68D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 27 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00120 0.00345 0.00472 0.00548 0.00631 0.00783 0.00808 0.00946 0.01075 0.01284 0.01339 0.01794 0.01856 0.02159 0.02220 0.02757 0.02953 0.03318 0.03364 0.03797 0.04068 0.04459 0.04550 0.04957 0.05012 0.05374 0.05513 0.05767 0.05956 0.06053 0.06529 0.06598 0.06791 0.06975 0.07294 0.07394 0.07477 0.08107 0.08148 0.09014 0.09396 0.09532 0.09883 0.10339 0.11176 0.11510 0.11641 0.12020 0.12954 0.13836 0.13966 0.14501 0.15011 0.15877 0.16385 0.16564 0.17805 0.18553 0.19299 0.20038 0.20706 0.21522 0.27900 0.34684 0.37387 0.39904 0.43923 0.46915 0.48196 0.48890 0.49553 0.50021 0.50643 0.50902 0.51297 0.52048 0.52407 0.53555 0.54873 0.55291 0.55623 0.55658 0.55697 0.57358 0.63910 0.94977 -9.33410065e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.63656 2.61673 2.70017 2.84143 3.24776 1.98409 1.91292 2.73286 2.96036 1.84082 3.57152 1.83770 1.83805 1.85366 1.85664 3.62399 3.40459 1.81839 1.88923 3.48949 3.49537 3.37438 3.10994 1.81701 1.84074 1.82825 3.31715 1.84903 1.81718 1.86426 1.84594 1.81900 1.84790 1.98460 1.88830 1.88504 1.92469 1.88761 1.89128 2.24745 2.08620 1.99022 1.92118 1.77249 1.85568 1.62184 1.92962 2.33620 1.86288 2.68853 1.87080 2.07360 2.16344 1.75866 1.73437 1.79356 2.69047 1.87018 1.85121 2.19107 2.02388 1.85633 1.85126 2.69599 1.82597 1.86818 1.76427 1.83215 2.14400 1.86068 2.84476 1.82347 1.93900 1.88563 2.79038 2.81262 2.08519 1.69977 1.86592 3.09310 3.13361 2.95767 2.96744 2.90255 3.10496 3.09556 3.12429 3.03128 2.90442 -3.07524 -0.89475 1.16825 2.64495 -1.31349 0.48998 2.81473 -1.59645 0.72829 -1.49964 2.62430 0.88275 2.90330 -1.48609 -3.00739 -0.98685 0.90695 0.29215 2.31283 -2.04147 -0.02079 2.18514 1.70734 -2.56512 -2.39029 -0.37957 -0.58443 1.42629 -2.44429 1.86212 1.86034 -0.11643 -0.17239 -2.13630 1.67041 0.93511 2.84515 -0.77975 -0.96521 -2.86939 0.91996 -0.02457 -2.20971 2.47676 0.44160 -1.34387 -2.94143 -0.87879 0.92559 0.21764 -1.90566 1.85456 -0.30981 -1.93873 1.24639 -0.65972 0.06355 2.36266 -0.06149 -2.12730 -0.06856 1.92189 0.00003 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00000 -0.00000 0.00010 -0.00010 0.00007 0.00007 -0.00020 -0.00033 0.00001 -0.00032 0.00002 0.00001 0.00005 0.00000 -0.00045 -0.00037 0.00000 -0.00004 -0.00011 0.00022 -0.00003 0.00022 0.00001 0.00003 0.00001 0.00050 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00001 -0.00009 0.00003 0.00013 0.00001 0.00002 -0.00001 -0.00000 -0.00009 0.00007 -0.00000 0.00001 0.00003 -0.00011 0.00005 -0.00000 0.00004 -0.00021 -0.00002 -0.00025 0.00033 -0.00001 0.00002 0.00001 -0.00003 -0.00030 -0.00031 -0.00001 0.00014 0.00002 -0.00001 0.00002 -0.00010 -0.00006 0.00001 0.00006 -0.00030 0.00016 0.00004 0.00000 0.00008 -0.00016 -0.00021 -0.00036 -0.00001 -0.00010 0.00020 0.00013 -0.00009 0.00024 0.00030 0.00027 -0.00008 -0.00012 -0.00011 -0.00015 -0.00009 -0.00013 -0.00020 0.00011 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00010 0.00009 -0.00001 -0.00048 -0.00007 0.00005 -0.00006 0.00006 -0.00008 0.00004 0.00024 0.00015 0.00014 0.00004 -0.00002 -0.00009 0.00014 -0.00023 -0.00008 -0.00022 0.00024 0.00004 0.00024 0.00021 0.00069 -0.00054 -0.00047 -0.00049 -0.00038 -0.00032 -0.00043 0.00002 -0.00009 0.00011 -0.00028 0.00044 -0.00032 -0.00007 0.00062 0.00079 0.00020 0.00034 0.00040 0.00034 0.00005 0.00005 -0.00007 0.00002 -0.00026 -0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00014 0.00001 0.00000 0.00001 0.00001 0.00014 -0.00001 0.00001 0.00006 0.00018 -0.00005 -0.00012 -0.00021 0.00000 -0.00000 0.00000 -0.00015 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00006 -0.00012 0.00004 -0.00007 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00008 -0.00007 0.00010 0.00004 -0.00005 -0.00005 -0.00002 0.00001 -0.00010 0.00001 -0.00017 -0.00015 -0.00004 -0.00011 0.00003 0.00001 -0.00001 0.00015 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00000 0.00000 -0.00002 -0.00001 0.00008 0.00009 -0.00002 0.00001 -0.00001 0.00001 0.00022 0.00009 -0.00003 -0.00001 -0.00014 0.00010 0.00033 -0.00017 -0.00018 -0.00015 0.00009 0.00006 0.00013 0.00010 0.00010 0.00007 0.00006 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00012 -0.00014 -0.00007 -0.00009 -0.00025 0.00006 -0.00009 0.00011 -0.00004 0.00009 -0.00005 -0.00028 -0.00031 -0.00006 -0.00010 -0.00007 -0.00003 -0.00005 -0.00001 -0.00005 -0.00004 -0.00011 -0.00011 -0.00012 0.00005 0.00031 -0.00021 -0.00014 -0.00007 -0.00008 -0.00019 -0.00026 0.00006 0.00011 -0.00006 0.00020 -0.00005 0.00025 0.00019 0.00002 -0.00003 -0.00004 -0.00001 0.00031 0.00025 0.00001 0.00004 -0.00007 0.00012 -0.00036 0.00006 0.00008 -0.00015 -0.00040 0.00003 -0.00046 0.00003 0.00001 0.00006 0.00002 -0.00031 -0.00037 0.00001 0.00002 0.00006 0.00017 -0.00015 0.00000 0.00001 0.00002 0.00001 0.00036 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00007 0.00005 -0.00015 0.00003 0.00011 -0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00015 -0.00007 0.00012 0.00006 -0.00016 0.00001 -0.00002 0.00005 -0.00031 -0.00002 -0.00042 0.00017 -0.00004 -0.00009 0.00004 -0.00002 -0.00031 -0.00015 -0.00004 0.00011 0.00001 -0.00002 -0.00003 -0.00010 -0.00006 -0.00001 0.00005 -0.00022 0.00025 0.00002 0.00002 0.00007 -0.00014 0.00001 -0.00028 -0.00004 -0.00011 0.00006 0.00023 0.00025 0.00007 0.00012 0.00012 0.00001 -0.00006 0.00002 -0.00005 0.00001 -0.00006 -0.00014 0.00007 -0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00006 -0.00011 -0.00024 0.00002 -0.00010 -0.00074 -0.00002 -0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00016 0.00008 -0.00005 -0.00009 -0.00012 0.00009 -0.00024 -0.00013 -0.00026 0.00013 -0.00008 0.00012 0.00026 0.00100 -0.00075 -0.00061 -0.00057 -0.00046 -0.00051 -0.00068 0.00008 0.00002 0.00005 -0.00008 0.00039 -0.00007 0.00012 0.00064 0.00076 0.00016 0.00032 0.00071 0.00058 2.63657 2.61678 2.70010 2.84155 3.24740 1.98416 1.91300 2.73270 2.95997 1.84085 3.57106 1.83773 1.83806 1.85371 1.85666 3.62368 3.40422 1.81841 1.88925 3.48955 3.49553 3.37423 3.10995 1.81702 1.84077 1.82826 3.31751 1.84903 1.81718 1.86425 1.84594 1.81901 1.84793 1.98463 1.88832 1.88499 1.92470 1.88760 1.89129 2.24738 2.08626 1.99007 1.92121 1.77260 1.85567 1.62188 1.92959 2.33620 1.86282 2.68869 1.87073 2.07371 2.16350 1.75850 1.73438 1.79354 2.69052 1.86987 1.85119 2.19065 2.02405 1.85629 1.85117 2.69603 1.82594 1.86787 1.76412 1.83211 2.14411 1.86069 2.84475 1.82343 1.93890 1.88557 2.79037 2.81267 2.08498 1.70002 1.86595 3.09311 3.13368 2.95753 2.96745 2.90227 3.10493 3.09545 3.12436 3.03151 2.90467 -3.07518 -0.89463 1.16837 2.64496 -1.31355 0.49000 2.81468 -1.59645 0.72823 -1.49978 2.62437 0.88275 2.90329 -1.48613 -3.00741 -0.98687 0.90689 0.29203 2.31259 -2.04145 -0.02089 2.18440 1.70733 -2.56516 -2.39024 -0.37954 -0.58442 1.42628 -2.44432 1.86196 1.86042 -0.11648 -0.17249 -2.13642 1.67050 0.93487 2.84502 -0.78001 -0.96508 -2.86947 0.92008 -0.02431 -2.20871 2.47601 0.44099 -1.34444 -2.94189 -0.87930 0.92491 0.21772 -1.90564 1.85461 -0.30989 -1.93834 1.24633 -0.65960 0.06419 2.36342 -0.06133 -2.12698 -0.06785 1.92247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001639 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.638249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 11 12 13 13 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 31 6 7 26 11 19 29 17 21 12 15 20 17 14 16 24 28 23 19 18 20 22 27 24 25 27 28 30 31 1.3952 1.3847 1.4289 1.5036 1.7186 1.0499 1.0123 1.4462 1.5666 0.9741 1.89 0.9725 0.9727 0.9809 0.9825 1.9177 1.8016 0.9623 0.9997 1.8466 1.8497 1.7856 1.6457 0.9615 0.9741 0.9675 1.7554 0.9785 0.9616 0.9865 0.9768 0.9626 0.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 11 14 14 14 16 16 24 11 9 9 12 8 8 16 11 10 10 22 15 15 24 13 6 6 27 21 13 8 8 30 1 1 1 1 1 1 4 5 5 5 11 11 11 11 11 11 12 13 13 13 13 13 13 15 17 17 17 19 19 19 20 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 3 4 5 4 5 5 31 6 7 7 12 15 20 15 20 20 17 16 24 28 24 28 28 23 12 18 18 16 20 20 19 22 27 27 24 25 25 23 27 28 28 26 26 30 31 31 113.7094 108.1916 108.005 110.2763 108.1523 108.3626 128.7693 119.5307 114.031 110.0753 101.556 106.3227 92.9244 110.5593 133.8544 106.7353 154.0416 107.1891 118.8084 123.9561 100.7638 99.3722 102.7634 154.1524 107.1532 106.0663 125.5393 115.9598 106.3598 106.0695 154.4689 104.6202 107.0389 101.0853 104.9742 122.8421 106.6089 162.993 104.477 111.0964 108.0384 159.8773 161.1511 119.4728 97.3894 106.9095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 19 13 4 5 5 19 13 6 7 8 16 31 6 7 8 16 26 11 29 19 29 26 11 29 19 8 8 5 1 11 8 8 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.2213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5428 169.462 170.0218 166.3037 177.9012 177.3625 179.0089 173.6795 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 18 14 14 24 24 28 28 16 16 20 20 7 15 20 7 12 20 7 12 15 11 11 14 16 28 14 16 24 11 11 8 16 10 10 22 15 25 6 28 6 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 12 13 13 13 13 13 13 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 19 19 21 21 21 23 23 26 26 26 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 11 11 26 26 26 26 17 19 19 19 19 19 19 29 29 29 29 12 12 12 15 15 15 20 20 20 17 17 24 24 24 28 28 28 23 23 20 20 22 27 27 24 24 27 27 28 31 31 31 6 7 6 7 6 7 8 30 12 15 20 12 15 20 27 28 27 28 9 8 20 8 20 8 20 30 31 30 31 17 17 17 23 23 23 19 19 19 9 18 23 23 23 26 26 26 24 25 11 11 27 26 26 13 13 21 21 13 -176.1985 -51.2654 66.936 151.5444 -75.2575 28.074 161.2721 -91.47 41.7281 -85.9231 150.3611 50.5781 166.3466 -85.1467 -172.3106 -56.5421 51.9646 16.7387 132.5152 -116.9677 -1.1912 125.1992 97.8235 -146.9707 -136.9533 -21.7475 -33.4854 81.7205 -140.0476 106.6917 106.5899 -6.6708 -9.8774 -122.4011 95.7075 53.5779 163.0153 -44.6764 -55.3022 -164.4041 52.71 -1.4077 -126.6069 141.908 25.3017 -76.9981 -168.5315 -50.3511 53.0327 12.4699 -109.1863 106.2584 -17.7506 -111.0813 71.413 -37.799 3.6414 135.3707 -3.5234 -121.8853 -3.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0342454019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0218,-1.5943,-.461;1.7314,-1.7086,-1.6487;.6184,-2.8011,.0486;1.8568,-.922,.4749;-.1961,-.7614,-.7198;-1.0861,-.8822,-.1326;-.0335,.2159,-.9442;.1162,1.8103,1.905;2.1534,-.0567,-2.6877;-.3217,-1.1089,2.9759;.2317,1.6852,-1.307;.9617,1.6059,-1.9611;-2.7378,1.7669,.7486;-3.402,2.2065,1.283;-.593,1.9912,-1.7505;-1.8446,2.0924,1.0633;2.2742,.8849,-2.8707;3.1382,1.0962,-2.511;-.3146,2.4901,1.3604;.098,2.4157,.4848;-.978,-1.8147,2.8554;-.4866,-2.554,2.4855;-2.2916,2.2759,-1.9874;-2.6224,2.1773,-1.0762;-2.717,1.5802,-2.4926;-2.2167,-.9328,.6491;-1.9166,-1.2784,1.5245;-2.5484,-.0223,.7844;.9403,.2803,2.6518;1.638,.4275,3.2939;1.3599,-.1365,1.8742; 0.000000 1.388280 0.000000 1.370710 2.305043 0.000000 1.423063 2.268094 2.290572 0.000000 1.497982 2.339901 2.326845 2.380673 0.000000 2.249062 3.304543 2.573011 3.005251 1.073142 0.000000 2.150405 2.704666 3.242410 2.623434 1.015834 1.724076 0.000000 4.243759 5.255563 4.996391 3.541285 3.687972 3.584235 3.268460 0.000000 2.933078 1.996615 4.168381 3.292200 3.144649 4.207625 2.810068 5.359911 0.000000 3.721961 5.095327 3.509523 3.322096 3.714195 3.209118 4.147999 3.140128 6.269747 0.000000 3.477793 3.726078 4.702558 3.551588 2.552152 3.115633 1.536449 3.216599 2.938178 5.143642 0.000000 3.534905 3.417046 4.855816 3.622971 2.912995 3.705114 1.989173 3.962840 2.170714 5.778608 0.983402 0.000000 5.186098 6.148196 5.711465 5.330682 3.874165 3.243791 3.547434 3.079728 6.249562 4.366792 3.612536 4.588612 0.000000 6.087514 7.090499 6.539392 6.172195 4.806045 4.111854 4.502173 3.594615 7.193774 4.831758 4.492651 5.470594 0.959173 0.000000 4.138450 4.370623 5.260316 4.409246 2.965953 3.334253 2.028513 3.728129 3.551747 5.658963 0.985173 1.615612 3.300902 4.139916 0.000000 4.912439 5.881429 5.571636 4.809784 3.747251 3.294527 3.291137 2.152403 5.888328 4.028159 3.177348 4.154471 1.001452 1.576911 3.081287 0.000000 3.677200 2.917931 4.985070 3.825196 3.665902 4.680989 3.079715 5.321759 0.966779 6.700549 2.693943 1.752076 6.244824 7.156775 3.271089 5.822319 0.000000 3.990038 3.254157 5.300006 3.825000 4.216166 5.235967 3.645480 5.398520 1.526462 6.851286 3.200633 2.301969 6.752951 7.642071 3.911714 6.212614 0.959366 0.000000 4.667547 5.556111 5.530716 4.140284 3.861856 3.767848 3.249973 0.971808 5.381790 3.945040 2.839289 3.666514 2.601845 3.101352 3.162943 1.608543 5.213506 5.371440 0.000000 4.222294 4.922368 5.260799 3.772741 3.410497 3.557958 2.626487 1.543951 4.516811 4.336409 1.939674 2.717438 2.921066 3.595950 2.377940 2.052549 4.282358 4.467511 0.970756 0.000000 3.878940 5.257302 3.376365 3.807864 3.808317 3.132002 4.410507 3.903917 6.604672 0.971169 5.571192 6.217883 4.512586 4.951584 5.987294 4.385006 7.117079 7.363035 4.605051 4.967192 0.000000 3.446467 4.767194 2.687152 3.492526 3.684020 3.163647 4.431783 4.443769 6.322022 1.534871 5.733212 6.259005 5.172488 5.710295 6.214024 5.045395 6.938094 7.171344 5.170936 5.389038 0.961679 0.000000 5.318610 5.672392 6.195953 5.787878 3.901739 3.855828 3.229666 4.600606 5.068440 6.322386 2.679356 3.321717 2.818516 3.454529 1.738455 3.088769 4.854059 5.581070 3.893881 3.441212 6.473947 6.825920 0.000000 5.280535 5.863786 6.045881 5.663523 3.827569 3.551224 3.250646 4.064783 5.513210 5.701955 2.905410 3.735731 1.873940 2.484889 2.146530 2.278099 5.372851 6.034218 3.370595 3.145546 5.839344 6.295437 0.974413 0.000000 5.308862 5.596163 6.064535 5.998948 3.870549 3.780615 3.385222 5.236330 5.141786 6.547801 3.179837 3.717017 3.246623 3.888057 2.287076 3.697023 5.053593 5.875172 4.630880 4.181804 6.568952 6.844552 0.959258 1.540008 0.000000 3.486826 4.633513 3.448043 4.077313 2.446709 1.375446 2.936732 3.813726 5.567688 3.006045 4.083485 4.833309 2.751312 3.414982 4.116334 3.076071 5.988442 6.540479 3.980034 4.073972 2.679618 2.999003 4.153637 3.579658 4.054094 0.000000 3.560352 4.854096 3.305012 3.932858 2.874813 1.895419 3.445774 3.717080 5.983267 2.163049 4.627665 5.362233 3.248089 3.795945 4.813292 3.402984 6.446737 6.890173 4.098166 4.334209 1.714634 2.143693 5.010740 4.382207 4.994954 0.987895 0.000000 4.094983 5.203923 4.276925 4.506846 2.888377 1.928396 3.060962 3.422580 5.844940 3.307810 3.875368 4.744489 1.799489 2.438166 3.781987 2.246127 6.118876 6.666937 3.410843 3.610651 3.157239 3.681611 3.609821 2.881933 3.651753 0.978482 1.588957 0.000000 3.634584 4.803766 4.046702 2.650378 3.707362 3.634632 3.726134 1.891485 5.485890 1.904692 4.260077 4.799682 4.400122 4.943617 4.965783 3.682807 5.713385 5.670182 2.850602 3.156728 2.847825 3.177575 5.995864 5.494528 6.444440 3.930602 3.444143 3.968622 0.000000 4.308842 5.385240 4.689955 3.132986 4.570230 4.569069 4.560724 2.481289 6.023172 2.510440 4.972686 5.427788 5.236437 5.710473 5.733109 4.458241 6.214141 6.032761 3.435886 3.770251 3.473137 3.749223 6.837422 6.349042 7.333339 4.868707 4.321520 4.901587 0.959499 0.000000 2.773568 3.875662 3.314092 1.679908 3.088818 3.250589 3.163816 2.310384 4.631080 2.233230 3.835612 4.231394 4.656356 5.339938 4.634680 3.986843 4.938983 4.890010 3.157103 3.168022 3.040486 3.102825 5.836606 5.469725 6.215932 3.863623 3.487343 4.059042 0.976940 1.552660 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9424,-.0313,-.4681;2.7038,1.1159,-.6459;2.3986,-1.103,-1.1907;1.9482,-.3392,.9213;.539,.265,-.8999;-.1043,-.5115,-1.2671;.024,.9305,-.3308;-1.3697,-.7879,2.075;2.0357,2.8461,.0934;.1441,-3.11,.5996;-.7314,1.958,.526;-.0573,2.6649,.6397;-3.2214,-.5015,-.3692;-4.0757,-.9297,-.287;-1.4672,2.276,-.0468;-2.8471,-.4124,.5554;1.509,3.4499,.6344;1.9334,3.4426,1.4948;-2.0617,-.1215,1.9287;-1.5865,.7016,1.7313;.1701,-3.4775,-.299;1.08,-3.3659,-.5897;-2.8465,2.1942,-1.1018;-3.1504,1.2835,-.9351;-2.6051,2.2193,-2.0299;-.9966,-1.4833,-1.6562;-.6741,-2.3191,-1.2399;-1.8739,-1.2779,-1.2746;.1535,-1.9093,2.0781;.4607,-2.2291,2.929;.8522,-1.3205,1.7324; 0.4802616 0.4366382 0.3158957 -24.65616 -24.64417 -24.64065 -19.16851 -19.15924 -19.15746 -19.15354 -19.15041 -19.14825 -19.14447 -19.14358 -19.14072 -6.86482 -1.20909 -1.16470 -1.16118 -1.06886 -1.06065 -1.05295 -1.05052 -1.04313 -1.03990 -1.03205 -1.02351 -1.02122 -0.60094 -0.59078 -0.58571 -0.58050 -0.57189 -0.56420 -0.56097 -0.55915 -0.55568 -0.55259 -0.53507 -0.51216 -0.50035 -0.46358 -0.45352 -0.44632 -0.43561 -0.43123 -0.42169 -0.42043 -0.41396 -0.41153 -0.40870 -0.39641 -0.38985 -0.38584 -0.37315 -0.36777 -0.36138 -0.35714 -0.35560 -0.34760 -0.34367 -0.34342 -0.33948 -0.33374 -0.02428 -0.00042 0.00277 0.02596 0.03058 0.05436 0.05782 0.06420 0.08112 0.08364 0.09764 0.10105 0.10908 0.11720 0.12011 0.12404 0.12887 0.13569 0.14342 0.14851 0.15080 0.15369 0.16092 0.16807 0.17447 0.18129 0.18347 0.18959 0.19623 0.20069 0.20760 0.21246 0.21357 0.22041 0.22223 0.22862 0.23243 0.24049 0.24398 0.24924 0.25306 0.25420 0.25518 0.25903 0.27238 0.27658 0.27982 0.28412 0.29170 0.29597 0.30175 0.30627 0.31914 0.31955 0.33405 0.34035 0.34629 0.35396 0.35587 0.36625 0.37487 0.38691 0.39857 0.41730 0.42592 0.42912 0.43269 0.44457 0.46198 0.47298 0.47826 0.49145 0.49442 0.50569 0.51169 0.52799 0.53214 0.53771 0.55127 0.55559 0.55888 0.56366 0.57021 0.57778 0.58134 0.58735 0.60935 0.61792 0.62847 0.63299 0.64938 0.65624 0.67127 0.69632 0.70391 0.78350 0.90768 0.92353 0.93608 0.94067 0.95102 0.95438 0.97238 0.97658 0.97977 0.99349 0.99689 1.00897 1.01704 1.02155 1.02254 1.03807 1.04844 1.05317 1.06095 1.07607 1.07858 1.08770 1.09552 1.10626 1.12545 1.13046 1.13861 1.17996 1.19745 1.21866 1.24111 1.25825 1.26648 1.27296 1.27782 1.28894 1.29056 1.30095 1.31956 1.32561 1.33085 1.33847 1.34258 1.34801 1.35892 1.36861 1.37462 1.37961 1.39382 1.39907 1.40117 1.40630 1.42063 1.43211 1.44696 1.45099 1.46053 1.47102 1.48892 1.49798 1.51104 1.52650 1.53670 1.54280 1.54797 1.58336 1.59756 1.60441 1.60647 1.62233 1.63199 1.66074 1.67817 1.68047 1.69412 1.70426 1.71380 1.72269 1.73390 1.74800 1.78662 1.80713 1.81849 1.89230 1.91153 1.95586 1.98511 1.99431 2.00206 2.00636 2.01771 2.04965 2.07134 2.13385 2.17100 2.20119 2.21557 2.23913 2.25810 2.27234 2.27833 2.28524 2.30888 2.31940 2.34526 2.38148 2.41038 2.41896 2.45669 2.49206 2.51983 2.52821 2.53195 2.57433 2.61677 2.64482 2.64991 2.66279 2.67359 2.69556 2.70937 2.75489 2.76585 2.79694 2.83626 2.86404 2.86834 2.93322 3.04183 3.06259 3.07469 3.08229 3.09047 3.10455 3.11115 3.11470 3.12682 3.13602 3.13794 3.14837 3.16479 3.17276 3.18167 3.22446 3.24968 3.26000 3.28632 3.28870 3.29760 3.31029 3.31995 3.32510 3.33155 3.33768 3.49126 3.62881 3.65090 3.66041 3.68234 3.69097 3.72050 3.73395 3.75499 3.77941 3.79737 3.80557 3.81495 3.83383 3.83889 3.84290 3.86764 3.87946 3.88624 3.89164 3.90459 3.90572 3.91185 3.92955 3.94278 3.95475 3.97880 3.99866 4.10186 4.26070 4.27480 4.41690 4.64406 4.67075 4.97934 4.98542 4.98865 4.99073 5.01991 5.02189 5.04097 5.07229 5.10586 5.33711 5.36575 5.36920 5.37620 5.38394 5.41233 5.44147 5.47378 5.59602 5.60900 5.63229 5.65651 5.66129 5.66745 5.68624 5.69115 5.71044 5.88771 6.32130 6.32860 6.37407 6.39654 6.43835 6.44852 6.48310 6.63545 6.65949 14.57560 49.86022 49.86990 49.87336 49.88979 49.89610 49.90978 49.92576 49.94468 49.96873 66.83727 66.84790 66.86058 1-A. -2.7495 -0.4771 2.9310 4.0470 -82.4774 -84.5874 -75.7160 4.1158 12.9281 -5.7607 -1.5505 -3.6605 5.2109 4.1158 12.9281 -5.7607 -51.7030 -0.7342 24.6585 26.9634 -24.7280 -0.9725 13.8426 4.2581 27.0258 12.0476 -1700.6639 -1987.1448 -651.3311 157.0437 81.9610 -13.1492 -3.1394 87.4013 -91.1245 -578.3005 -436.6565 -306.8114 18.4228 40.8299 -19.3369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; 0.000000 1.395208 0.000000 1.384716 2.327599 0.000000 1.428870 2.287585 2.308778 0.000000 1.503619 2.346140 2.340006 2.378278 0.000000 2.217992 3.277313 2.541560 2.973933 1.049937 0.000000 2.127261 2.738602 3.224881 2.533827 1.012273 1.690178 0.000000 4.065149 5.178256 4.683818 3.255242 3.688787 3.552009 3.312988 0.000000 2.780493 1.889008 4.053185 3.062432 3.063651 4.110504 2.790735 5.312383 0.000000 3.624077 4.996246 3.186545 3.322466 3.782091 3.287003 4.236442 3.117865 6.145193 0.000000 3.445150 3.788634 4.676700 3.365563 2.578198 3.116070 1.566557 3.295964 3.012196 5.245921 0.000000 3.507458 3.489625 4.849442 3.440598 2.926931 3.693137 2.007973 4.023289 2.285833 5.851478 0.980913 0.000000 5.214635 6.253192 5.683165 5.261256 3.974510 3.334248 3.645519 3.184545 6.363350 4.536093 3.716504 4.691295 0.000000 6.122047 7.197467 6.518379 6.103518 4.917419 4.226853 4.601562 3.701770 7.304693 5.032226 4.583299 5.560239 0.962253 0.000000 4.148642 4.472482 5.294337 4.252682 3.019971 3.375377 2.069909 3.822837 3.672976 5.794316 0.982491 1.613805 3.418184 4.241470 0.000000 4.864015 5.926685 5.439705 4.662383 3.795321 3.311593 3.356420 2.249617 5.960976 4.132667 3.268089 4.242059 0.999739 1.579241 3.181154 0.000000 3.536133 2.829397 4.875120 3.618578 3.553762 4.556009 3.014567 5.355440 0.972470 6.652558 2.717716 1.801634 6.336716 7.247015 3.305059 5.905354 0.000000 4.116822 3.333208 5.431433 3.969014 4.361141 5.371561 3.836084 5.786032 1.545239 7.160906 3.422109 2.486815 7.092066 7.979480 4.066843 6.574818 0.961519 0.000000 4.424941 5.427523 5.189376 3.776558 3.762780 3.637079 3.186076 0.974120 5.304268 3.903107 2.828028 3.651477 2.632707 3.153380 3.172826 1.645712 5.203309 5.687218 0.000000 3.961558 4.783098 4.935339 3.361892 3.288391 3.411505 2.537386 1.559575 4.436805 4.286791 1.917731 2.691929 2.991973 3.677836 2.393339 2.131820 4.265172 4.755836 0.974079 0.000000 3.671998 5.022945 2.961635 3.740044 3.741309 3.100798 4.370103 3.845789 6.345372 0.972655 5.568001 6.176806 4.649745 5.153694 6.029337 4.445655 6.923671 7.510116 4.513231 4.844043 0.000000 3.086584 4.351899 2.140292 3.330948 3.444850 2.988540 4.209198 4.257290 5.851679 1.535282 5.541767 6.022279 5.199704 5.815225 6.072153 4.984925 6.529156 7.093645 4.930399 5.089596 0.967466 0.000000 5.360235 5.825514 6.260891 5.656855 3.958611 3.891562 3.264355 4.634659 5.266474 6.420736 2.703987 3.380148 2.796913 3.421794 1.785644 3.058254 4.957732 5.769203 3.847919 3.437415 6.503505 6.705876 0.000000 5.292448 5.977618 6.049833 5.533203 3.872483 3.572736 3.291347 4.126369 5.671466 5.800127 2.971236 3.818895 1.846558 2.459304 2.246955 2.258053 5.469905 6.280712 3.363116 3.186694 5.873832 6.190184 0.978463 0.000000 5.638904 6.014208 6.451552 6.147247 4.184138 4.077170 3.644524 5.418953 5.539247 6.872151 3.353859 3.916061 3.311252 3.901264 2.444515 3.765466 5.292476 6.160289 4.694811 4.289479 6.827735 6.978682 0.961608 1.555624 0.000000 3.507623 4.663085 3.423661 4.097442 2.494979 1.446165 2.969774 3.790018 5.548514 3.095150 4.136946 4.882701 2.792005 3.492415 4.202438 3.049720 5.945201 6.763877 3.868121 3.977876 2.703056 2.954816 4.183773 3.575600 4.311212 0.000000 3.544036 4.835231 3.196737 3.961341 2.908464 1.943691 3.470586 3.661005 5.911630 2.242304 4.669072 5.395025 3.289434 3.878408 4.885766 3.372846 6.379197 7.124212 3.968813 4.216968 1.755360 2.161095 5.027617 4.371872 5.240583 0.986524 0.000000 4.124303 5.270613 4.243079 4.504410 2.969703 2.015569 3.138610 3.461374 5.890950 3.435082 3.973595 4.838009 1.849668 2.517042 3.907032 2.241210 6.143485 6.957833 3.361698 3.590277 3.232209 3.673274 3.644935 2.887941 3.868698 0.976827 1.588781 0.000000 3.657167 4.871279 3.861036 2.665199 3.923170 3.814025 3.965227 1.889967 5.527288 1.937030 4.475317 4.995317 4.595750 5.121930 5.189295 3.832020 5.845912 6.176737 2.853129 3.186912 2.868963 3.138986 6.160669 5.661789 6.822810 4.089724 3.563786 4.157054 0.000000 4.383674 5.502657 4.551229 3.235661 4.810815 4.761566 4.821319 2.507724 6.108377 2.574738 5.204570 5.651664 5.412374 5.861361 5.960553 4.596462 6.403996 6.613403 3.466764 3.830292 3.537234 3.789075 6.994166 6.506562 7.698950 5.031687 4.452688 5.082154 0.962572 0.000000 2.840925 3.967889 3.195994 1.718639 3.347637 3.468976 3.423321 2.236869 4.653766 2.266116 4.031424 4.405917 4.861507 5.525158 4.845029 4.124401 5.039279 5.345844 3.086179 3.117234 3.047520 3.023199 6.017227 5.650000 6.638563 4.073501 3.655617 4.284771 0.977867 1.558950 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8652,.172,-.4672;2.6028,1.3322,-.7047;2.3754,-.9508,-1.0968;1.8046,-.0368,.9451;.4674,.3981,-.973;-.1011,-.4194,-1.3057;-.095,.9934,-.378;-1.0925,-1.0274,2.0506;1.8928,2.8986,.0767;.6104,-3.099,.4601;-.91,1.9202,.5869;-.2959,2.677,.6977;-3.2483,-.8338,-.2853;-4.0613,-1.3275,-.1401;-1.7124,2.1966,.092;-2.7893,-.7535,.5992;1.2867,3.5188,.5168;1.79,3.922,1.2299;-1.8316,-.4126,1.8934;-1.4314,.4566,1.7111;.6851,-3.3052,-.4875;1.508,-2.8793,-.7659;-3.1926,1.9024,-.8625;-3.3616,.9424,-.7775;-3.2595,2.1114,-1.7988;-.9448,-1.5245,-1.7038;-.5039,-2.3209,-1.3234;-1.833,-1.4505,-1.3041;.4928,-2.0557,2.0879;.8174,-2.3953,2.9281;1.1082,-1.3484,1.8101; 0.4861288 0.4375889 0.3162104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.47D-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 -1.08173399e+00 -1.87704192e-01 1.15312788e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002203104 -0.000343255 -0.002891984 0.003351835 0.001593516 -0.008299893 -0.003852609 -0.005517264 0.004677526 0.002776410 0.005678909 0.005235990 -0.001754642 0.001553402 -0.000214033 0.003903847 -0.000035040 -0.001769006 0.000463483 -0.003258510 0.001004529 0.002186261 -0.001926009 0.002002338 -0.000047997 -0.005967092 0.001117007 0.002578537 0.002372285 0.001095884 -0.000037851 0.002209510 0.001614449 0.000173391 0.001080419 -0.000844927 -0.000280162 -0.001432780 -0.003071638 -0.002549520 0.001572644 0.001680162 0.000564664 0.001245745 -0.001122793 0.000238079 0.001052984 0.001197753 -0.002605631 0.002620316 -0.000383796 0.003810294 0.000795593 0.000166678 -0.001495238 0.001187487 0.000652922 0.002247677 -0.000422522 -0.003046173 -0.003122942 0.000079075 -0.000316841 0.002252300 -0.003476442 -0.000827935 0.002413847 0.001434293 -0.000257317 -0.001913615 -0.000584795 0.003119720 -0.002487869 -0.001725098 -0.002575646 -0.002591480 -0.000969850 0.000191420 -0.000990091 0.000402908 0.000914731 -0.001081274 0.000757724 0.000447437 -0.005017973 0.001156884 0.000483314 0.002475281 0.000512650 0.002198891 0.002596090 -0.001647692 -0.002178769 0.008299893 0.002418918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99387779380 -1012.99387929158 -0.000001497784 -1012.99387926860 0.000000022980 -1012.99387932342 -0.000000054814 -1012.99387932374 -0.000000000320 -1012.99387932386 -0.000000000126 -1012.99387932388 -0.000000000017 -1012.99387932 7 1.009881203607e+03 -4.590977745448e+03 1.473512206942e+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) PT22363.700S Thu Sep 29 23:18:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.987981 -0.367362 -0.358052 -0.423392 -0.969274 0.564667 0.532905 0.344971 0.305122 0.340408 -0.935127 0.461695 -0.760163 0.304387 0.450671 0.395614 -0.569007 0.265986 -0.591684 0.312892 -0.593650 0.270951 -0.577944 0.342767 0.250109 -0.740355 0.407923 0.401627 -0.656308 0.306136 0.295506 -0.00000 -24.65943 -24.65228 -24.65227 -19.16991 -19.16605 -19.15479 -19.14836 -19.14731 -19.14466 -19.13750 -19.13434 -19.13227 -6.87610 -1.21307 -1.17015 -1.16844 -1.07327 -1.05612 -1.04808 -1.04311 -1.03450 -1.03035 -1.02619 -1.01734 -1.01543 -0.60516 -0.59553 -0.58329 -0.57787 -0.56974 -0.56051 -0.55412 -0.55405 -0.54720 -0.54436 -0.53413 -0.51594 -0.50621 -0.45980 -0.44779 -0.44024 -0.43629 -0.43264 -0.42116 -0.41806 -0.41250 -0.40798 -0.40672 -0.40001 -0.39037 -0.38615 -0.38031 -0.37130 -0.35719 -0.35545 -0.35232 -0.34236 -0.34023 -0.33816 -0.33329 -0.32423 -0.02042 0.00216 0.00562 0.03166 0.03270 0.05327 0.06256 0.06585 0.08102 0.08396 0.09756 0.10424 0.11495 0.11761 0.12524 0.12917 0.13588 0.13831 0.14146 0.14971 0.15308 0.16056 0.16347 0.17060 0.17817 0.18106 0.18337 0.19452 0.19869 0.19952 0.20893 0.21435 0.21528 0.21895 0.22326 0.22877 0.23510 0.23802 0.24129 0.25038 0.25210 0.25512 0.26047 0.26419 0.27465 0.27788 0.28065 0.28516 0.28920 0.29637 0.30002 0.30916 0.31889 0.32189 0.34184 0.34269 0.34434 0.34814 0.35430 0.35939 0.37643 0.38150 0.38818 0.41011 0.42871 0.43187 0.43360 0.45024 0.46763 0.47515 0.47893 0.49173 0.49750 0.50120 0.51963 0.52674 0.53314 0.53762 0.54670 0.55846 0.56287 0.56406 0.57568 0.57762 0.58205 0.58403 0.61138 0.61880 0.62755 0.63091 0.64740 0.65413 0.67817 0.70532 0.71907 0.77767 0.91120 0.92242 0.94166 0.94526 0.95347 0.96931 0.97872 0.97933 0.98896 0.99115 1.00150 1.00476 1.01232 1.02150 1.03324 1.03721 1.04347 1.06006 1.06337 1.06860 1.08043 1.08480 1.10080 1.10730 1.12530 1.12996 1.14708 1.17431 1.19548 1.22783 1.24035 1.25219 1.26805 1.27373 1.27952 1.28648 1.29557 1.30843 1.31883 1.32443 1.33211 1.33920 1.34263 1.34516 1.35779 1.36357 1.36999 1.38554 1.38924 1.39138 1.39936 1.41133 1.42497 1.43232 1.44817 1.46125 1.46462 1.47691 1.48809 1.49272 1.51532 1.51873 1.52818 1.53653 1.55695 1.57917 1.58107 1.59153 1.60709 1.61670 1.64522 1.66526 1.67385 1.68684 1.68898 1.70328 1.72256 1.74245 1.74556 1.75200 1.79980 1.80064 1.81794 1.89007 1.90054 1.95466 1.98646 1.99593 1.99813 2.01480 2.03809 2.06577 2.08671 2.13838 2.18574 2.20052 2.21987 2.22863 2.25261 2.26372 2.27440 2.28086 2.28547 2.31577 2.32561 2.35447 2.38809 2.40661 2.43433 2.45589 2.47287 2.47985 2.51832 2.52456 2.61554 2.63791 2.65000 2.65733 2.67605 2.69213 2.71108 2.73332 2.74864 2.78810 2.80661 2.84261 2.85189 2.92217 3.04229 3.06128 3.08105 3.08784 3.10077 3.10488 3.12060 3.12208 3.13293 3.13987 3.14638 3.15221 3.16500 3.18130 3.18421 3.21474 3.24506 3.26253 3.28845 3.29410 3.29521 3.30148 3.31081 3.31946 3.32956 3.33510 3.47182 3.64107 3.66636 3.68069 3.68775 3.69599 3.71381 3.73667 3.74834 3.77577 3.79672 3.79975 3.80644 3.81325 3.83723 3.84377 3.86279 3.88018 3.88837 3.89175 3.89723 3.90735 3.91220 3.92454 3.92996 3.94960 3.96131 3.98424 4.07922 4.24013 4.25110 4.38968 4.64003 4.66212 4.97013 4.98026 4.98667 5.00320 5.01728 5.02687 5.04376 5.06572 5.10199 5.34112 5.35862 5.36558 5.37488 5.39081 5.42009 5.43513 5.46504 5.55220 5.62208 5.62657 5.64104 5.64560 5.65822 5.67194 5.68344 5.71660 5.82361 6.31856 6.32356 6.38102 6.39422 6.43537 6.45296 6.49737 6.63171 6.66850 14.54765 49.86064 49.86153 49.87471 49.88195 49.89250 49.91216 49.92797 49.94900 49.96587 66.82866 66.84195 66.85781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.964247 -0.329897 -0.372137 -0.424454 -0.927747 0.569033 0.512820 0.347032 0.293869 0.331631 -0.857052 0.439074 -0.733635 0.301256 0.430920 0.381945 -0.595599 0.279870 -0.597373 0.311191 -0.587101 0.276313 -0.617578 0.355662 0.263042 -0.736028 0.390076 0.389716 -0.643353 0.302948 0.281309 -0.00000 -9.93938287e-01 1.31945483e-01 1.17272214e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5263 0.3354 2.9808 3.9217 -77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477 0.7395 -1.4968 0.7572 5.3288 14.3842 -6.3477 -48.9220 41.0319 24.9121 16.4040 -21.5681 -6.9718 12.6567 1.1011 40.3284 14.8815 -1699.8602 -1815.8050 -655.9998 152.4171 103.2472 91.7808 6.5799 87.7027 -93.7519 -512.7231 -408.2504 -308.7993 -12.5493 82.8994 -48.0414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9938793 2.029E-9 1.53E-5 9.9506449,-13.0055392,3.0548944,-1.7097015,3.2187679,1.1117927 C01 [X(B1F3H18O9)] 0.0541732 1.4722798 0.4583205 0.000029845 0.000050577 0.000037984 0.000012143 0.000007979 -0.000025066 -0.000009851 -0.000030104 0.000016309 -0.000003742 -0.000006670 -0.000003661 -0.000029406 -0.000011918 -0.000009448 0.000006787 -0.000002981 -0.000002782 0.000013202 0.000025920 -0.000003027 0.000007048 -0.000016892 0.000013560 -0.000009596 -0.000009454 0.000010953 -0.000002439 0.000007991 -0.000003512 -0.000004109 -0.000003493 0.000013801 0.000011810 -0.000015328 -0.000001022 -0.000044958 0.000000708 -0.000019486 0.000003789 0.000005221 0.000012900 -0.000007703 0.000008449 -0.000003551 0.000033460 0.000003399 0.000005825 0.000004109 -0.000001404 -0.000021617 0.000000742 0.000015666 0.000009848 -0.000015804 0.000020501 0.000002519 -0.000005696 -0.000012397 -0.000003026 -0.000003522 -0.000013200 0.000001679 0.000007626 -0.000002380 -0.000001757 0.000019077 0.000009419 0.000005324 0.000002246 -0.000033035 -0.000015931 -0.000010237 0.000003831 -0.000001839 -0.000012535 -0.000003342 -0.000015270 -0.000008431 0.000004934 0.000001385 0.000020011 -0.000000180 0.000022465 -0.000012750 0.000021177 -0.000005081 0.000003159 0.000002485 0.000005560 0.000005728 -0.000025481 -0.000024035 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF86 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; Optimization 9Agua-BF3 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF86/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 11 12 13 13 13 13 15 16 17 19 21 21 23 23 26 26 29 29 2 3 4 5 31 6 7 26 11 19 29 17 21 12 15 20 17 14 16 24 28 23 19 18 20 22 27 24 25 27 28 30 31 1.3952 1.3847 1.4289 1.5036 1.7186 1.0499 1.0123 1.4462 1.5666 0.9741 1.89 0.9725 0.9727 0.9809 0.9825 1.9177 1.8016 0.9623 0.9997 1.8466 1.8497 1.7856 1.6457 0.9615 0.9741 0.9675 1.7554 0.9785 0.9616 0.9865 0.9768 0.9626 0.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 11 14 14 14 16 16 24 11 9 9 12 8 8 16 11 10 10 22 15 15 24 13 6 6 27 21 13 8 8 30 1 1 1 1 1 1 4 5 5 5 11 11 11 11 11 11 12 13 13 13 13 13 13 15 17 17 17 19 19 19 20 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 3 4 5 4 5 5 31 6 7 7 12 15 20 15 20 20 17 16 24 28 24 28 28 23 12 18 18 16 20 20 19 22 27 27 24 25 25 23 27 28 28 26 26 30 31 31 113.7094 108.1916 108.005 110.2763 108.1523 108.3626 128.7693 119.5307 114.031 110.0753 101.556 106.3227 92.9244 110.5593 133.8544 106.7353 154.0416 107.1891 118.8084 123.9561 100.7638 99.3722 102.7634 154.1524 107.1532 106.0663 125.5393 115.9598 106.3598 106.0695 154.4689 104.6202 107.0389 101.0853 104.9742 122.8421 106.6089 162.993 104.477 111.0964 108.0384 159.8773 161.1511 119.4728 97.3894 106.9095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 19 13 4 5 5 19 13 4 6 7 8 16 31 6 7 8 16 31 26 11 29 19 29 26 11 29 19 29 8 8 5 1 11 8 8 5 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5428 169.462 170.0218 166.3037 177.9012 177.3625 179.0089 173.6795 166.4111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 18 14 14 24 24 28 28 16 16 20 20 7 15 20 7 12 20 7 12 15 11 11 14 16 28 14 16 24 11 11 8 16 10 10 22 15 25 6 28 6 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 12 13 13 13 13 13 13 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 15 15 19 19 21 21 21 23 23 26 26 26 26 4 4 4 5 5 5 5 5 5 29 29 11 11 11 11 11 11 26 26 26 26 17 19 19 19 19 19 19 29 29 29 29 12 12 12 15 15 15 20 20 20 17 17 24 24 24 28 28 28 23 23 20 20 22 27 27 24 24 27 27 28 28 31 31 31 6 7 6 7 6 7 8 30 12 15 20 12 15 20 27 28 27 28 9 8 20 8 20 8 20 30 31 30 31 17 17 17 23 23 23 19 19 19 9 18 23 23 23 26 26 26 24 25 11 11 27 26 26 13 13 21 21 13 13 -176.1985 -51.2654 66.936 151.5444 -75.2575 28.074 161.2721 -91.47 41.7281 -85.9231 150.3611 50.5781 166.3466 -85.1467 -172.3106 -56.5421 51.9646 16.7387 132.5152 -116.9677 -1.1912 125.1992 97.8235 -146.9707 -136.9533 -21.7475 -33.4854 81.7205 -140.0476 106.6917 106.5899 -6.6708 -9.8774 -122.4011 95.7075 53.5779 163.0153 -44.6764 -55.3022 -164.4041 52.71 -1.4077 -126.6069 141.908 25.3017 -76.9981 -168.5315 -50.3511 53.0327 12.4699 -109.1863 106.2584 -17.7506 -111.0813 71.413 -37.799 3.6414 135.3707 -3.5234 -121.8853 -3.9281 110.116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00041 0.00050 0.00065 0.00081 0.00099 0.00171 0.00257 0.00277 0.00311 0.00355 0.00448 0.00488 0.00523 0.00541 0.00597 0.00616 0.00677 0.00726 0.00868 0.00935 0.01057 0.01090 0.01158 0.01258 0.01338 0.01363 0.01547 0.01581 0.01663 0.01723 0.01864 0.01959 0.02051 0.02135 0.02185 0.02315 0.02468 0.02501 0.02527 0.02819 0.02932 0.03027 0.03508 0.03735 0.04055 0.04389 0.04585 0.05192 0.05591 0.05806 0.06070 0.06450 0.07614 0.07999 0.08533 0.09162 0.09989 0.10850 0.12110 0.12912 0.16659 0.20119 0.23511 0.26299 0.27632 0.28418 0.29828 0.37598 0.39832 0.42671 0.44520 0.44962 0.45514 0.46537 0.47187 0.48101 0.48600 0.49062 0.49140 0.51773 0.51956 0.53868 0.53936 0.54168 0.54336 0.63577 Angle between quadratic step and forces= 78.09 degrees. 1 2 3 0.00134820 0.00000403 0.00000000 0.00000435 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.63656 2.61673 2.70017 2.84143 3.24776 1.98409 1.91292 2.73286 2.96036 1.84082 3.57152 1.83770 1.83805 1.85366 1.85664 3.62399 3.40459 1.81839 1.88923 3.48949 3.49537 3.37438 3.10994 1.81701 1.84074 1.82825 3.31715 1.84903 1.81718 1.86426 1.84594 1.81900 1.84790 1.98460 1.88830 1.88504 1.92469 1.88761 1.89128 2.24745 2.08620 1.99022 1.92118 1.77249 1.85568 1.62184 1.92962 2.33620 1.86288 2.68853 1.87080 2.07360 2.16344 1.75866 1.73437 1.79356 2.69047 1.87018 1.85121 2.19107 2.02388 1.85633 1.85126 2.69599 1.82597 1.86818 1.76427 1.83215 2.14400 1.86068 2.84476 1.82347 1.93900 1.88563 2.79038 2.81262 2.08519 1.69977 1.86592 3.09310 3.13361 2.95767 2.96744 2.90255 3.10496 3.09556 3.12429 3.03128 2.90442 -3.07524 -0.89475 1.16825 2.64495 -1.31349 0.48998 2.81473 -1.59645 0.72829 -1.49964 2.62430 0.88275 2.90330 -1.48609 -3.00739 -0.98685 0.90695 0.29215 2.31283 -2.04147 -0.02079 2.18514 1.70734 -2.56512 -2.39029 -0.37957 -0.58443 1.42629 -2.44429 1.86212 1.86034 -0.11643 -0.17239 -2.13630 1.67041 0.93511 2.84515 -0.77975 -0.96521 -2.86939 0.91996 -0.02457 -2.20971 2.47676 0.44160 -1.34387 -2.94143 -0.87879 0.92559 0.21764 -1.90566 1.85456 -0.30981 -1.93873 1.24639 -0.65972 0.06355 2.36266 -0.06149 -2.12730 -0.06856 1.92189 0.00003 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 -0.00008 0.00001 -0.00100 -0.00014 0.00021 0.00042 -0.00094 0.00008 -0.00113 0.00005 0.00000 0.00014 0.00001 -0.00004 -0.00116 0.00001 0.00012 0.00035 0.00014 -0.00040 -0.00041 0.00004 0.00001 0.00001 0.00067 -0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00009 0.00000 -0.00007 -0.00009 0.00002 0.00003 0.00011 -0.00145 0.00032 -0.00014 0.00018 -0.00025 0.00002 -0.00022 0.00003 0.00039 -0.00013 0.00161 -0.00018 0.00033 0.00034 -0.00018 -0.00044 -0.00011 -0.00042 -0.00115 -0.00015 -0.00383 -0.00033 -0.00016 -0.00031 0.00036 -0.00006 -0.00096 0.00026 0.00049 0.00180 0.00015 -0.00032 0.00006 -0.00003 -0.00001 -0.00051 -0.00015 -0.00043 0.00067 -0.00003 0.00004 0.00020 -0.00001 0.00022 0.00009 -0.00024 -0.00050 -0.00044 0.00055 0.00130 -0.00083 -0.00086 -0.00074 -0.00031 0.00019 -0.00028 0.00022 -0.00038 0.00011 0.00005 0.00035 -0.00081 -0.00091 -0.00106 -0.00025 -0.00034 -0.00049 -0.00072 -0.00069 -0.00108 -0.00105 -0.00486 0.00099 0.00049 0.00124 0.00074 0.00109 0.00059 -0.00035 -0.00053 0.00027 0.00009 -0.00075 -0.00066 -0.00114 -0.00014 -0.00041 0.00013 0.00081 0.00124 0.00073 0.00200 0.00685 -0.00857 -0.00837 -0.00783 -0.00440 -0.00483 -0.00517 -0.00188 -0.00383 -0.00114 -0.00050 0.00096 -0.00134 -0.00108 0.00862 0.01121 0.00166 0.00167 0.00545 0.00550 0.00012 0.00009 -0.00008 0.00001 -0.00100 -0.00014 0.00021 0.00042 -0.00094 0.00008 -0.00113 0.00005 0.00000 0.00014 0.00001 -0.00004 -0.00116 0.00001 0.00012 0.00035 0.00014 -0.00040 -0.00041 0.00004 0.00001 0.00001 0.00067 -0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00009 0.00000 -0.00007 -0.00009 0.00002 0.00003 0.00011 -0.00145 0.00032 -0.00014 0.00018 -0.00025 0.00002 -0.00022 0.00003 0.00039 -0.00013 0.00161 -0.00018 0.00033 0.00034 -0.00018 -0.00044 -0.00011 -0.00042 -0.00115 -0.00016 -0.00383 -0.00033 -0.00016 -0.00031 0.00036 -0.00006 -0.00096 0.00026 0.00049 0.00179 0.00015 -0.00032 0.00006 -0.00003 -0.00001 -0.00051 -0.00015 -0.00043 0.00067 -0.00003 0.00004 0.00020 -0.00001 0.00022 0.00009 -0.00024 -0.00050 -0.00044 0.00055 0.00130 -0.00083 -0.00086 -0.00074 -0.00031 0.00019 -0.00028 0.00022 -0.00038 0.00011 0.00005 0.00035 -0.00081 -0.00091 -0.00106 -0.00025 -0.00034 -0.00049 -0.00072 -0.00069 -0.00108 -0.00105 -0.00486 0.00099 0.00049 0.00124 0.00074 0.00109 0.00059 -0.00035 -0.00053 0.00027 0.00009 -0.00075 -0.00066 -0.00114 -0.00014 -0.00041 0.00013 0.00081 0.00124 0.00073 0.00200 0.00685 -0.00857 -0.00837 -0.00783 -0.00440 -0.00483 -0.00517 -0.00188 -0.00383 -0.00114 -0.00050 0.00096 -0.00134 -0.00108 0.00862 0.01121 0.00166 0.00167 0.00545 0.00550 2.63668 2.61682 2.70009 2.84144 3.24676 1.98396 1.91313 2.73328 2.95943 1.84090 3.57039 1.83775 1.83805 1.85380 1.85665 3.62395 3.40343 1.81841 1.88935 3.48984 3.49551 3.37398 3.10953 1.81704 1.84075 1.82826 3.31782 1.84901 1.81717 1.86421 1.84594 1.81901 1.84799 1.98460 1.88823 1.88496 1.92470 1.88765 1.89139 2.24600 2.08652 1.99008 1.92136 1.77224 1.85570 1.62162 1.92966 2.33659 1.86276 2.69014 1.87062 2.07393 2.16378 1.75848 1.73393 1.79345 2.69005 1.86902 1.85104 2.18724 2.02355 1.85617 1.85095 2.69635 1.82591 1.86722 1.76453 1.83264 2.14579 1.86083 2.84444 1.82353 1.93896 1.88561 2.78987 2.81246 2.08476 1.70044 1.86589 3.09313 3.13382 2.95766 2.96766 2.90264 3.10472 3.09506 3.12385 3.03183 2.90572 -3.07607 -0.89561 1.16751 2.64464 -1.31331 0.48971 2.81495 -1.59683 0.72841 -1.49959 2.62465 0.88194 2.90239 -1.48715 -3.00763 -0.98719 0.90646 0.29143 2.31214 -2.04256 -0.02184 2.18028 1.70833 -2.56463 -2.38905 -0.37882 -0.58334 1.42688 -2.44464 1.86159 1.86062 -0.11634 -0.17314 -2.13696 1.66927 0.93497 2.84475 -0.77962 -0.96440 -2.86815 0.92070 -0.02257 -2.20285 2.46819 0.43323 -1.35170 -2.94583 -0.88362 0.92042 0.21576 -1.90949 1.85342 -0.31031 -1.93778 1.24506 -0.66079 0.07217 2.37387 -0.05984 -2.12563 -0.06311 1.92738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.011008 0.001348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.766410e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.6246729469 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) -0.0342173712 0.000000 1.395208 0.000000 1.384716 2.327599 0.000000 1.428870 2.287585 2.308778 0.000000 1.503619 2.346140 2.340006 2.378278 0.000000 2.217992 3.277313 2.541560 2.973933 1.049937 0.000000 2.127261 2.738602 3.224881 2.533827 1.012273 1.690178 0.000000 4.065149 5.178256 4.683818 3.255242 3.688787 3.552009 3.312988 0.000000 2.780493 1.889008 4.053185 3.062432 3.063651 4.110504 2.790735 5.312383 0.000000 3.624077 4.996246 3.186545 3.322466 3.782091 3.287003 4.236442 3.117865 6.145193 0.000000 3.445150 3.788634 4.676700 3.365563 2.578198 3.116070 1.566557 3.295964 3.012196 5.245921 0.000000 3.507458 3.489625 4.849442 3.440598 2.926931 3.693137 2.007973 4.023289 2.285833 5.851478 0.980913 0.000000 5.214635 6.253192 5.683165 5.261256 3.974510 3.334248 3.645519 3.184545 6.363350 4.536093 3.716504 4.691295 0.000000 6.122047 7.197467 6.518379 6.103518 4.917419 4.226853 4.601562 3.701770 7.304693 5.032226 4.583299 5.560239 0.962253 0.000000 4.148642 4.472482 5.294337 4.252682 3.019971 3.375377 2.069909 3.822837 3.672976 5.794316 0.982491 1.613805 3.418184 4.241470 0.000000 4.864015 5.926685 5.439705 4.662383 3.795321 3.311593 3.356420 2.249617 5.960976 4.132667 3.268089 4.242059 0.999739 1.579241 3.181154 0.000000 3.536133 2.829397 4.875120 3.618578 3.553762 4.556009 3.014567 5.355440 0.972470 6.652558 2.717716 1.801634 6.336716 7.247015 3.305059 5.905354 0.000000 4.116822 3.333208 5.431433 3.969014 4.361141 5.371561 3.836084 5.786032 1.545239 7.160906 3.422109 2.486815 7.092066 7.979480 4.066843 6.574818 0.961519 0.000000 4.424941 5.427523 5.189376 3.776558 3.762780 3.637079 3.186076 0.974120 5.304268 3.903107 2.828028 3.651477 2.632707 3.153380 3.172826 1.645712 5.203309 5.687218 0.000000 3.961558 4.783098 4.935339 3.361892 3.288391 3.411505 2.537386 1.559575 4.436805 4.286791 1.917731 2.691929 2.991973 3.677836 2.393339 2.131820 4.265172 4.755836 0.974079 0.000000 3.671998 5.022945 2.961635 3.740044 3.741309 3.100798 4.370103 3.845789 6.345372 0.972655 5.568001 6.176806 4.649745 5.153694 6.029337 4.445655 6.923671 7.510116 4.513231 4.844043 0.000000 3.086584 4.351899 2.140292 3.330948 3.444850 2.988540 4.209198 4.257290 5.851679 1.535282 5.541767 6.022279 5.199704 5.815225 6.072153 4.984925 6.529156 7.093645 4.930399 5.089596 0.967466 0.000000 5.360235 5.825514 6.260891 5.656855 3.958611 3.891562 3.264355 4.634659 5.266474 6.420736 2.703987 3.380148 2.796913 3.421794 1.785644 3.058254 4.957732 5.769203 3.847919 3.437415 6.503505 6.705876 0.000000 5.292448 5.977618 6.049833 5.533203 3.872483 3.572736 3.291347 4.126369 5.671466 5.800127 2.971236 3.818895 1.846558 2.459304 2.246955 2.258053 5.469905 6.280712 3.363116 3.186694 5.873832 6.190184 0.978463 0.000000 5.638904 6.014208 6.451552 6.147247 4.184138 4.077170 3.644524 5.418953 5.539247 6.872151 3.353859 3.916061 3.311252 3.901264 2.444515 3.765466 5.292476 6.160289 4.694811 4.289479 6.827735 6.978682 0.961608 1.555624 0.000000 3.507623 4.663085 3.423661 4.097442 2.494979 1.446165 2.969774 3.790018 5.548514 3.095150 4.136946 4.882701 2.792005 3.492415 4.202438 3.049720 5.945201 6.763877 3.868121 3.977876 2.703056 2.954816 4.183773 3.575600 4.311212 0.000000 3.544036 4.835231 3.196737 3.961341 2.908464 1.943691 3.470586 3.661005 5.911630 2.242304 4.669072 5.395025 3.289434 3.878408 4.885766 3.372846 6.379197 7.124212 3.968813 4.216968 1.755360 2.161095 5.027617 4.371872 5.240583 0.986524 0.000000 4.124303 5.270613 4.243079 4.504410 2.969703 2.015569 3.138610 3.461374 5.890950 3.435082 3.973595 4.838009 1.849668 2.517042 3.907032 2.241210 6.143485 6.957833 3.361698 3.590277 3.232209 3.673274 3.644935 2.887941 3.868698 0.976827 1.588781 0.000000 3.657167 4.871279 3.861036 2.665199 3.923170 3.814025 3.965227 1.889967 5.527288 1.937030 4.475317 4.995317 4.595750 5.121930 5.189295 3.832020 5.845912 6.176737 2.853129 3.186912 2.868963 3.138986 6.160669 5.661789 6.822810 4.089724 3.563786 4.157054 0.000000 4.383674 5.502657 4.551229 3.235661 4.810815 4.761566 4.821319 2.507724 6.108377 2.574738 5.204570 5.651664 5.412374 5.861361 5.960553 4.596462 6.403996 6.613403 3.466764 3.830292 3.537234 3.789075 6.994166 6.506562 7.698950 5.031687 4.452688 5.082154 0.962572 0.000000 2.840925 3.967889 3.195994 1.718639 3.347637 3.468976 3.423321 2.236869 4.653766 2.266116 4.031424 4.405917 4.861507 5.525158 4.845029 4.124401 5.039279 5.345844 3.086179 3.117234 3.047520 3.023199 6.017227 5.650000 6.638563 4.073501 3.655617 4.284771 0.977867 1.558950 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8652,.172,-.4672;2.6028,1.3322,-.7047;2.3754,-.9508,-1.0968;1.8046,-.0368,.9451;.4674,.3981,-.973;-.1011,-.4194,-1.3057;-.095,.9934,-.378;-1.0925,-1.0274,2.0506;1.8928,2.8986,.0767;.6104,-3.099,.4601;-.91,1.9202,.5869;-.2959,2.677,.6977;-3.2483,-.8338,-.2853;-4.0613,-1.3275,-.1401;-1.7124,2.1966,.092;-2.7893,-.7535,.5992;1.2867,3.5188,.5168;1.79,3.922,1.2299;-1.8316,-.4126,1.8934;-1.4314,.4566,1.7111;.6851,-3.3052,-.4875;1.508,-2.8793,-.7659;-3.1926,1.9024,-.8625;-3.3616,.9424,-.7775;-3.2595,2.1114,-1.7988;-.9448,-1.5245,-1.7038;-.5039,-2.3209,-1.3234;-1.833,-1.4505,-1.3041;.4928,-2.0557,2.0879;.8174,-2.3953,2.9281;1.1082,-1.3484,1.8101; 0.4861288 0.4375889 0.3162104 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= 1.47D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387932387 -1012.99387932 1 1.009881209307e+03 -4.590977743540e+03 1.473512199334e+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= 850000000 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 81.86% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.09D+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= 2.77D+00 2.16D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.77D-02 1.76D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.37D-04 1.15D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.27D-07 3.55D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.17D-10 1.18D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.70D-13 2.80D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.111 0.846 97.219 2.471 0.701 86.162 110.561 1.960 111.548 1.853 0.952 107.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10029.900S Thu Sep 29 23:39:10 2022 -24.65943 -24.65228 -24.65227 -19.16991 -19.16605 -19.15479 -19.14836 -19.14731 -19.14466 -19.13750 -19.13434 -19.13227 -6.87610 -1.21307 -1.17015 -1.16844 -1.07327 -1.05612 -1.04808 -1.04311 -1.03450 -1.03035 -1.02619 -1.01734 -1.01543 -0.60516 -0.59553 -0.58329 -0.57787 -0.56974 -0.56051 -0.55412 -0.55405 -0.54720 -0.54436 -0.53413 -0.51594 -0.50621 -0.45980 -0.44779 -0.44024 -0.43629 -0.43264 -0.42116 -0.41806 -0.41250 -0.40798 -0.40672 -0.40001 -0.39037 -0.38615 -0.38031 -0.37130 -0.35719 -0.35545 -0.35232 -0.34236 -0.34023 -0.33816 -0.33329 -0.32423 -0.02042 0.00216 0.00562 0.03166 0.03270 0.05327 0.06256 0.06585 0.08102 0.08396 0.09756 0.10424 0.11495 0.11761 0.12524 0.12917 0.13588 0.13831 0.14146 0.14971 0.15308 0.16056 0.16347 0.17060 0.17817 0.18106 0.18337 0.19452 0.19869 0.19952 0.20893 0.21435 0.21528 0.21895 0.22326 0.22877 0.23510 0.23802 0.24129 0.25038 0.25210 0.25512 0.26047 0.26419 0.27465 0.27788 0.28065 0.28516 0.28920 0.29637 0.30002 0.30916 0.31889 0.32189 0.34184 0.34269 0.34434 0.34814 0.35430 0.35939 0.37643 0.38150 0.38818 0.41011 0.42871 0.43187 0.43360 0.45024 0.46763 0.47515 0.47893 0.49173 0.49750 0.50120 0.51963 0.52674 0.53314 0.53762 0.54670 0.55846 0.56287 0.56406 0.57567 0.57762 0.58205 0.58403 0.61138 0.61880 0.62755 0.63091 0.64740 0.65413 0.67817 0.70532 0.71907 0.77767 0.91120 0.92242 0.94166 0.94526 0.95347 0.96931 0.97872 0.97933 0.98896 0.99115 1.00150 1.00476 1.01232 1.02150 1.03324 1.03721 1.04347 1.06006 1.06337 1.06860 1.08043 1.08480 1.10080 1.10730 1.12530 1.12996 1.14708 1.17431 1.19548 1.22783 1.24035 1.25219 1.26805 1.27373 1.27952 1.28648 1.29557 1.30843 1.31883 1.32443 1.33211 1.33920 1.34263 1.34516 1.35779 1.36357 1.36999 1.38554 1.38924 1.39138 1.39936 1.41133 1.42497 1.43232 1.44817 1.46125 1.46462 1.47691 1.48809 1.49272 1.51532 1.51873 1.52818 1.53653 1.55695 1.57917 1.58107 1.59153 1.60709 1.61670 1.64522 1.66526 1.67385 1.68684 1.68898 1.70328 1.72256 1.74245 1.74556 1.75200 1.79980 1.80064 1.81794 1.89007 1.90054 1.95466 1.98646 1.99593 1.99813 2.01480 2.03809 2.06577 2.08671 2.13838 2.18574 2.20052 2.21987 2.22863 2.25261 2.26372 2.27440 2.28086 2.28547 2.31577 2.32561 2.35447 2.38809 2.40661 2.43433 2.45589 2.47287 2.47985 2.51832 2.52456 2.61554 2.63791 2.65000 2.65733 2.67605 2.69213 2.71108 2.73332 2.74864 2.78810 2.80661 2.84261 2.85189 2.92217 3.04229 3.06128 3.08105 3.08784 3.10077 3.10488 3.12060 3.12208 3.13293 3.13987 3.14638 3.15221 3.16500 3.18130 3.18421 3.21474 3.24506 3.26253 3.28845 3.29410 3.29521 3.30148 3.31081 3.31946 3.32956 3.33510 3.47182 3.64107 3.66636 3.68069 3.68775 3.69599 3.71381 3.73667 3.74834 3.77577 3.79672 3.79975 3.80644 3.81325 3.83723 3.84377 3.86279 3.88018 3.88837 3.89175 3.89723 3.90735 3.91220 3.92454 3.92996 3.94960 3.96131 3.98424 4.07922 4.24013 4.25110 4.38968 4.64003 4.66212 4.97013 4.98026 4.98667 5.00320 5.01728 5.02687 5.04376 5.06572 5.10199 5.34112 5.35862 5.36558 5.37488 5.39081 5.42009 5.43513 5.46504 5.55220 5.62208 5.62657 5.64104 5.64560 5.65822 5.67194 5.68344 5.71660 5.82361 6.31856 6.32356 6.38102 6.39422 6.43537 6.45296 6.49737 6.63171 6.66850 14.54765 49.86064 49.86153 49.87471 49.88195 49.89250 49.91216 49.92797 49.94900 49.96587 66.82866 66.84195 66.85781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.964247 -0.329897 -0.372137 -0.424454 -0.927748 0.569033 0.512820 0.347032 0.293869 0.331631 -0.857052 0.439074 -0.733636 0.301256 0.430920 0.381945 -0.595599 0.279871 -0.597373 0.311191 -0.587101 0.276313 -0.617578 0.355662 0.263042 -0.736028 0.390076 0.389716 -0.643353 0.302948 0.281309 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.964247 -0.329897 -0.372137 -0.424454 0.154106 0.012942 -0.050435 -0.021859 0.060850 0.020843 0.001126 0.043763 -0.059096 -0.00000 -9.93938102e-01 1.31945412e-01 1.17272246e+00 9.61105640e+01 8.46273471e-01 9.72187881e+01 2.47105778e+00 7.00844870e-01 8.61622637e+01 -4.6941 -0.6126 0.0002 0.0008 0.0009 3.2514 35.4622 40.0884 49.2052 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 35.4577 40.0881 49.2030 57.1816 65.6971 68.8295 80.0160 87.3873 91.4727 99.2818 102.9358 156.4082 158.1990 182.9627 185.0326 187.2343 196.0322 208.1577 216.5633 225.0431 252.1499 263.2875 274.5765 279.9695 289.8086 316.1919 335.2746 347.2703 360.2683 374.3294 378.6932 404.2921 422.0464 437.7399 485.6916 496.2968 503.7485 517.3085 526.8975 561.3726 595.5479 640.6358 661.4081 693.1375 728.5100 740.6021 742.8378 762.9796 781.2686 800.0402 850.1111 859.3634 878.8469 943.6129 1009.5314 1033.4215 1064.6820 1117.0339 1171.0958 1384.6345 1617.3424 1621.6023 1644.4617 1648.9599 1659.0490 1680.0095 1691.2718 1700.2383 1802.0067 2303.4932 2907.6007 3141.5946 3400.7768 3467.1956 3521.3700 3558.2988 3570.2562 3599.4875 3621.8755 3664.6646 3685.9287 3689.0246 3800.6999 3873.7678 3875.6176 3885.2791 3891.3390 5.4756 5.4257 5.9545 9.0303 6.5100 6.6175 7.4653 7.1862 6.8366 5.9811 8.2523 7.1046 6.1490 2.2180 1.8378 4.8778 5.7455 5.3661 4.9860 5.3802 1.2092 5.5556 6.7855 4.6874 5.8107 5.0622 1.1358 5.2965 1.0870 1.2659 1.1357 4.5150 1.1106 1.1089 1.3515 4.1403 1.8643 2.6918 2.6383 1.0699 1.1369 1.0722 1.0720 1.0650 1.1840 2.6957 1.1991 1.1283 1.0652 1.0986 1.0775 1.0735 1.1071 5.9293 1.4716 2.2235 1.0905 5.1534 1.1531 1.1541 1.0781 1.0705 1.0756 1.0766 1.0708 1.0752 1.0668 1.0647 1.0638 1.1126 1.0710 1.0685 1.0635 1.0504 1.0762 1.0702 1.0604 1.0655 1.0484 1.0664 1.0568 1.0710 1.0730 1.0660 1.0693 1.0690 1.0718 0.0041 0.0051 0.0085 0.0174 0.0166 0.0185 0.0282 0.0323 0.0337 0.0347 0.0515 0.1024 0.0907 0.0437 0.0371 0.1007 0.1301 0.1370 0.1378 0.1605 0.0453 0.2269 0.3014 0.2165 0.2875 0.2982 0.0752 0.3763 0.0831 0.1045 0.0960 0.4348 0.1166 0.1252 0.1878 0.6008 0.2787 0.4244 0.4316 0.1987 0.2376 0.2593 0.2763 0.3015 0.3702 0.8712 0.3899 0.3870 0.3831 0.4143 0.4588 0.4671 0.5038 3.1106 0.8836 1.3991 0.7283 3.7886 0.9317 1.3036 1.6615 1.6586 1.7138 1.7247 1.7366 1.7881 1.7979 1.8135 2.0353 3.4784 5.3345 6.2133 7.2465 7.4400 7.8628 7.9838 7.9636 8.1339 8.1033 8.4382 8.4596 8.5872 9.1322 9.4245 9.4631 9.5078 9.5622 1.3453 0.9572 3.3142 1.9235 2.5381 0.6291 1.4227 2.9381 1.2270 2.1505 0.6321 13.8281 11.0583 27.4837 82.6277 5.0463 5.3147 28.7790 10.4790 46.6962 101.5099 18.4239 9.6166 34.9744 29.7503 42.4769 42.5412 6.2538 44.3722 42.4132 39.8093 93.3251 55.8314 8.0354 25.2802 25.4967 110.6326 22.1563 84.9732 64.1890 248.8017 104.5325 176.6933 112.0818 269.6123 45.3466 75.7109 37.3662 42.7401 658.8556 51.4929 111.2010 26.5240 320.2577 58.3717 236.8161 139.9236 323.3312 362.9584 32.3616 99.7456 40.8059 68.7890 68.6346 66.4553 39.0363 31.5116 18.7135 136.7915 2383.2843 1358.2673 1042.6898 658.1352 311.2211 1002.3482 792.2046 546.9779 361.8567 343.6408 430.6095 343.3564 548.6598 196.6924 69.6220 106.3662 82.3620 104.9339 -0.01 0.02 -0.11 -0.05 0.03 -0.14 -0.01 0.02 -0.10 0.04 0.04 -0.10 -0.04 -0.02 -0.06 -0.03 -0.04 -0.03 -0.02 -0.03 -0.04 -0.06 0.03 0.02 0.04 -0.08 0.20 0.04 0.07 0.13 -0.00 -0.05 -0.00 0.02 -0.08 0.09 -0.02 -0.00 -0.04 -0.04 0.02 -0.06 0.02 0.01 -0.01 -0.05 -0.01 -0.03 0.08 -0.15 0.35 0.08 -0.44 0.52 -0.08 0.00 -0.01 -0.09 0.01 -0.03 0.03 0.03 0.14 0.02 0.03 0.11 0.04 0.00 -0.07 0.03 0.01 -0.07 0.06 -0.00 -0.08 -0.00 -0.08 0.03 0.01 -0.05 0.09 -0.01 -0.06 0.01 0.01 0.15 0.08 0.04 0.21 0.10 -0.00 0.14 0.02 -0.00 -0.00 -0.01 0.04 -0.03 0.00 0.03 -0.05 0.10 -0.13 0.07 -0.00 0.05 0.00 -0.14 0.06 -0.02 -0.11 0.01 0.01 -0.18 0.05 -0.01 -0.05 0.04 -0.03 0.02 -0.00 -0.01 0.07 0.02 -0.01 -0.15 0.02 -0.02 -0.11 0.04 0.02 -0.09 0.07 -0.03 -0.09 -0.04 0.03 -0.03 0.06 -0.00 -0.10 0.04 -0.04 0.03 0.01 -0.15 0.13 0.07 -0.00 -0.11 0.09 -0.02 -0.14 -0.00 -0.02 0.08 0.01 -0.04 0.08 -0.25 0.11 0.27 -0.15 0.08 0.14 -0.52 0.28 0.33 0.06 -0.04 -0.06 0.04 -0.03 0.00 0.05 0.00 -0.09 0.05 -0.01 0.06 0.05 0.02 0.07 0.02 0.01 0.05 0.05 -0.02 -0.00 0.02 -0.01 -0.08 0.00 -0.01 -0.06 0.20 -0.02 -0.00 0.00 -0.04 0.13 0.01 -0.02 0.06 0.01 -0.08 0.18 -0.16 -0.10 -0.04 -0.05 -0.01 -0.17 -0.01 0.08 0.09 -0.00 -0.07 0.18 0.01 -0.08 0.13 -0.03 0.01 -0.20 -0.05 0.01 -0.28 0.00 -0.06 0.17 -0.09 -0.06 -0.16 -0.05 -0.01 -0.17 0.01 0.17 -0.32 -0.18 -0.13 -0.07 -0.20 -0.10 0.06 0.00 0.04 0.10 0.01 0.03 0.09 -0.00 0.10 0.18 -0.01 0.08 0.02 -0.02 0.25 0.22 0.06 -0.00 -0.04 0.03 0.00 0.01 0.02 0.01 -0.12 -0.04 0.14 0.05 -0.06 0.17 0.07 -0.03 0.12 0.03 -0.06 0.05 0.08 -0.05 -0.01 -0.19 -0.10 -0.08 0.27 0.01 0.33 0.12 -0.08 -0.04 0.12 -0.06 -0.04 0.08 -0.09 -0.03 0.11 0.14 -0.12 -0.14 -0.01 -0.02 -0.09 -0.04 -0.05 -0.07 -0.03 0.02 0.10 0.02 -0.02 0.07 -0.03 0.05 -0.07 -0.06 0.10 -0.05 0.01 0.04 0.07 0.02 -0.03 -0.09 0.04 -0.05 0.01 0.07 -0.21 0.08 0.10 -0.15 -0.10 0.05 -0.11 -0.00 -0.13 -0.14 -0.06 -0.11 -0.22 -0.13 0.09 0.05 -0.08 0.06 0.06 -0.08 0.20 0.02 -0.10 -0.03 -0.02 -0.01 -0.06 -0.05 -0.02 -0.05 -0.02 -0.06 0.24 0.01 -0.15 0.26 -0.01 -0.17 0.18 0.09 -0.10 -0.10 -0.00 -0.03 -0.09 0.02 0.07 -0.07 0.04 -0.09 -0.15 -0.10 -0.05 -0.08 0.03 -0.07 -0.06 0.01 -0.03 -0.06 0.01 -0.02 0.12 -0.17 -0.02 -0.04 0.05 0.00 0.05 -0.04 0.16 0.03 -0.01 0.08 0.04 -0.02 0.08 0.01 0.12 -0.08 -0.03 0.19 -0.07 0.04 0.02 0.08 0.06 0.01 -0.10 -0.05 0.08 -0.05 -0.03 0.23 -0.15 0.15 -0.16 -0.11 0.17 -0.16 -0.03 0.01 0.05 0.14 -0.00 0.07 0.13 0.14 0.13 -0.07 0.10 0.13 -0.08 0.30 0.10 -0.09 -0.00 -0.05 0.00 -0.00 -0.01 0.10 -0.02 -0.03 -0.05 0.17 -0.15 0.23 0.19 -0.09 0.24 0.12 -0.13 0.18 -0.02 -0.02 0.02 -0.15 0.06 0.01 0.05 0.04 -0.03 0.07 -0.06 0.02 -0.06 -0.14 0.08 -0.04 -0.18 0.14 -0.05 -0.07 0.02 -0.01 0.06 -0.10 -0.05 0.07 0.03 0.23 -0.16 -0.06 0.00 0.06 -0.06 0.02 0.05 -0.05 -0.02 0.15 -0.03 -0.07 0.24 -0.01 0.00 0.08 -0.04 -0.03 0.16 -0.03 -0.03 0.08 0.03 -0.05 0.01 0.08 0.01 0.09 -0.03 0.02 0.09 -0.03 0.24 -0.19 -0.05 0.18 -0.11 -0.09 -0.04 0.19 0.02 -0.01 0.18 -0.03 -0.07 0.24 0.03 0.02 -0.23 0.18 0.05 -0.23 0.13 0.01 -0.23 0.15 -0.06 -0.06 -0.15 -0.13 -0.04 -0.11 -0.04 -0.06 -0.10 0.12 -0.04 0.04 0.05 0.01 0.05 0.12 0.01 -0.04 0.24 -0.10 0.04 0.08 -0.06 0.13 0.02 -0.00 0.11 0.06 0.01 0.04 0.14 -0.04 -0.14 -0.06 -0.01 0.07 -0.03 0.06 0.04 -0.12 0.03 -0.17 -0.16 0.06 -0.14 -0.22 0.07 0.03 -0.19 0.04 0.09 -0.12 -0.03 -0.20 -0.11 0.00 -0.02 -0.08 -0.04 0.06 -0.13 -0.09 0.13 0.12 -0.07 -0.16 0.07 -0.05 -0.16 -0.13 0.08 0.02 -0.12 0.01 -0.04 -0.18 0.02 -0.11 -0.21 0.04 -0.03 -0.18 -0.06 -0.13 -0.13 0.09 0.08 -0.18 0.07 0.08 -0.15 0.12 0.03 0.17 -0.02 0.06 0.12 -0.03 0.07 0.21 -0.05 0.07 0.06 0.01 -0.03 0.06 0.01 -0.02 0.13 -0.01 0.06 -0.04 0.06 -0.02 0.09 -0.02 -0.12 0.10 -0.03 -0.10 0.03 -0.10 -0.08 -0.08 -0.10 0.18 -0.13 -0.07 -0.03 0.03 0.02 -0.03 -0.08 -0.27 -0.03 -0.08 -0.27 0.03 0.06 0.23 0.10 0.04 0.25 0.01 -0.05 -0.20 -0.04 0.01 0.13 0.14 -0.22 -0.15 -0.04 -0.26 -0.00 -0.10 -0.08 -0.08 0.27 -0.05 -0.10 0.18 0.01 0.03 -0.03 0.02 0.02 -0.04 -0.01 0.19 -0.09 -0.00 0.19 -0.05 0.19 0.12 -0.12 -0.02 0.00 -0.02 -0.03 -0.00 -0.01 0.02 0.09 0.06 0.03 -0.01 -0.02 0.11 -0.02 -0.06 -0.02 0.03 -0.03 -0.05 -0.05 0.04 -0.11 -0.03 -0.02 -0.07 -0.03 -0.03 0.11 -0.08 0.04 -0.09 -0.11 0.16 -0.05 -0.08 -0.03 -0.11 -0.08 0.11 0.13 0.15 0.13 -0.08 -0.04 0.00 -0.14 0.05 -0.00 -0.11 0.08 -0.01 -0.08 0.06 -0.06 0.33 0.03 -0.02 0.35 0.01 -0.00 -0.10 0.08 -0.04 0.31 0.08 -0.01 -0.06 -0.04 0.03 -0.06 -0.15 0.10 0.11 0.12 0.11 0.07 0.14 0.10 -0.08 0.04 0.00 -0.05 0.02 0.06 -0.11 0.05 -0.06 0.05 0.02 -0.07 -0.12 0.04 -0.06 0.07 -0.02 -0.28 0.06 -0.00 -0.23 0.10 0.01 -0.22 0.02 0.01 0.07 0.04 -0.06 0.03 0.08 -0.04 0.06 -0.05 -0.06 0.04 -0.07 -0.06 -0.05 0.02 -0.07 0.11 -0.03 0.03 0.05 -0.05 -0.13 0.04 -0.09 -0.08 -0.01 -0.04 -0.08 0.01 -0.01 -0.02 0.00 0.05 -0.07 -0.06 0.18 0.13 -0.12 0.05 -0.01 -0.03 0.07 -0.03 -0.05 -0.09 0.01 0.03 -0.11 0.05 0.06 0.05 0.00 -0.02 -0.06 -0.00 0.01 0.08 -0.05 -0.04 0.09 -0.13 0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.27 0.34 -0.16 0.14 0.65 -0.06 0.03 0.01 0.02 -0.01 0.01 0.03 0.00 0.00 0.02 -0.14 -0.02 -0.09 -0.06 0.01 -0.11 -0.11 -0.04 -0.03 -0.01 0.00 0.09 -0.05 -0.04 0.09 0.00 0.01 0.15 0.03 -0.02 -0.00 -0.17 0.13 0.02 0.25 0.06 0.06 0.01 0.01 0.00 0.02 -0.22 -0.05 0.01 -0.17 -0.10 0.02 -0.16 -0.09 -0.02 0.01 0.02 -0.05 0.21 0.07 -0.22 0.09 0.03 0.21 -0.11 -0.05 0.18 -0.09 -0.02 -0.03 -0.04 0.02 -0.04 -0.00 0.06 0.17 -0.09 0.00 0.00 -0.03 0.01 -0.05 0.22 0.06 -0.10 0.15 0.13 0.00 0.03 -0.01 0.05 -0.00 -0.04 -0.24 -0.00 0.04 -0.17 -0.17 0.02 0.17 -0.05 0.11 0.09 -0.04 0.09 0.10 0.00 0.13 -0.15 -0.09 -0.20 -0.20 -0.09 -0.15 -0.12 -0.02 -0.15 -0.03 0.05 -0.01 0.01 0.01 -0.04 -0.02 0.05 -0.02 0.04 -0.08 -0.04 0.13 -0.18 -0.10 -0.13 -0.22 0.02 0.04 -0.02 -0.03 0.04 0.02 -0.04 0.02 0.03 -0.01 0.07 0.02 -0.02 0.03 -0.00 -0.02 -0.18 0.44 0.18 0.03 -0.04 -0.04 0.00 -0.02 -0.01 -0.11 0.05 0.07 0.01 0.04 0.00 0.01 0.04 0.01 -0.03 -0.08 -0.01 0.03 0.02 0.00 -0.24 0.36 0.19 -0.31 0.29 0.29 0.03 -0.00 -0.02 0.03 -0.00 -0.03 0.07 0.01 -0.05 0.01 0.15 -0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.09 -0.01 0.03 0.01 0.02 0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 0.07 0.02 -0.01 0.11 0.03 0.00 0.04 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.00 0.02 -0.02 -0.14 -0.21 0.19 0.14 0.19 -0.05 0.01 -0.04 -0.01 0.01 0.09 -0.10 -0.01 0.11 -0.11 -0.02 -0.02 -0.02 -0.04 -0.03 -0.14 0.01 0.10 -0.09 -0.12 -0.11 0.03 0.24 0.25 -0.00 0.24 -0.12 0.21 -0.18 -0.24 0.25 -0.21 -0.23 0.30 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.14 0.06 -0.10 -0.08 0.05 -0.07 -0.18 0.02 -0.11 0.01 -0.02 -0.05 0.00 -0.02 -0.04 0.01 -0.02 -0.05 0.07 -0.05 0.05 0.19 -0.07 -0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.04 -0.02 -0.04 -0.05 0.01 0.01 -0.01 -0.04 0.09 -0.09 -0.08 0.15 -0.04 0.23 -0.02 0.12 0.05 -0.01 -0.00 0.01 -0.03 -0.00 0.09 0.08 -0.00 0.02 0.09 -0.02 0.01 0.00 0.03 0.01 0.09 -0.02 0.02 0.06 -0.01 0.05 0.12 0.71 -0.40 0.06 -0.11 -0.02 0.03 -0.08 0.02 -0.02 0.08 0.06 -0.02 0.07 0.04 -0.06 0.02 -0.04 -0.01 0.01 -0.00 -0.00 -0.04 -0.06 -0.02 -0.01 0.06 -0.01 0.00 0.07 -0.01 0.02 0.08 -0.06 0.08 -0.13 -0.09 0.09 -0.11 -0.05 0.08 -0.11 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.00 0.00 0.01 -0.00 0.03 0.03 -0.02 -0.00 0.01 -0.01 -0.04 0.07 0.05 0.13 -0.06 0.25 0.03 -0.10 -0.07 -0.00 0.01 0.00 -0.02 0.01 0.09 -0.07 -0.00 0.00 -0.08 0.01 0.03 0.01 0.03 -0.00 -0.06 0.01 -0.01 0.01 -0.04 0.06 0.06 0.75 -0.43 -0.04 0.07 0.01 -0.03 0.06 -0.01 0.03 -0.10 -0.07 0.02 -0.08 -0.06 -0.01 0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.03 -0.09 -0.02 -0.03 -0.11 -0.01 -0.04 -0.08 0.07 0.02 0.10 0.10 0.05 0.10 0.05 0.01 0.06 -0.01 0.03 0.02 0.01 0.03 0.05 -0.04 0.04 -0.02 0.01 0.00 0.02 -0.01 0.05 0.03 0.04 0.07 -0.01 -0.04 0.04 0.03 0.17 -0.19 -0.08 -0.00 -0.02 -0.08 0.01 -0.18 -0.10 0.00 -0.01 -0.08 -0.01 0.01 -0.11 0.01 0.10 0.11 -0.02 0.17 0.16 -0.02 -0.05 -0.06 0.11 -0.01 0.07 0.03 -0.02 -0.04 -0.01 -0.28 0.14 0.14 -0.21 -0.05 0.08 -0.17 0.04 0.06 -0.17 -0.09 0.04 -0.10 -0.05 0.02 -0.03 0.02 0.03 -0.03 0.11 0.07 -0.14 -0.01 -0.03 0.01 -0.09 -0.06 -0.03 -0.17 -0.02 -0.00 -0.05 -0.18 0.22 0.12 -0.29 0.37 0.22 -0.10 0.13 0.04 0.02 -0.01 -0.02 -0.04 0.02 -0.07 0.11 -0.01 0.03 -0.01 0.01 -0.03 0.02 -0.05 -0.04 -0.08 -0.08 0.06 0.07 -0.04 -0.05 -0.03 0.02 0.05 -0.04 0.02 -0.05 0.01 -0.22 -0.19 0.00 -0.00 0.08 0.03 -0.03 0.09 0.21 -0.14 -0.08 0.26 -0.26 -0.17 0.03 0.05 0.09 0.12 -0.06 -0.03 0.00 0.02 0.00 0.04 -0.03 -0.00 -0.01 0.01 -0.05 -0.00 0.01 -0.05 -0.06 -0.07 -0.22 -0.10 0.01 -0.22 -0.06 0.09 -0.05 0.01 0.08 -0.12 0.01 0.12 -0.05 -0.13 0.10 0.23 -0.15 0.03 0.09 -0.11 0.15 0.29 -0.05 0.01 0.23 -0.05 0.11 0.27 -0.03 -0.04 0.15 -0.07 -0.04 0.02 -0.02 -0.04 0.20 -0.09 -0.02 -0.03 -0.05 -0.09 0.03 -0.03 -0.01 0.01 -0.05 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.07 0.04 -0.03 -0.08 0.05 0.11 0.11 -0.09 0.06 0.00 -0.15 0.08 -0.01 -0.14 0.05 -0.09 -0.06 0.06 -0.13 -0.14 0.06 0.02 -0.14 -0.03 -0.08 -0.02 -0.05 -0.05 -0.03 -0.14 -0.13 0.08 -0.08 -0.00 0.05 -0.14 0.02 0.02 -0.01 0.00 -0.08 -0.03 -0.05 -0.21 0.12 0.06 0.05 0.08 0.06 -0.03 -0.12 0.20 0.10 -0.05 0.01 0.08 -0.03 0.00 0.05 -0.04 0.01 0.09 0.23 0.25 -0.08 0.38 0.28 -0.12 0.15 0.28 -0.19 0.01 -0.00 -0.00 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.04 -0.00 -0.01 0.01 0.10 0.01 -0.01 -0.05 0.02 -0.04 -0.04 0.03 0.04 0.03 0.02 0.05 0.08 -0.01 0.03 -0.12 -0.30 0.11 -0.02 -0.44 0.18 0.04 0.10 0.08 -0.08 -0.20 0.07 -0.05 -0.01 -0.01 -0.08 -0.14 0.08 0.09 -0.00 0.01 0.06 -0.00 -0.04 0.04 -0.02 0.06 0.06 -0.05 0.10 -0.02 0.32 -0.07 -0.16 0.36 0.01 0.34 0.14 -0.14 0.03 -0.01 -0.10 0.05 0.01 -0.11 0.03 -0.07 -0.07 -0.06 0.03 -0.04 -0.10 0.02 -0.02 -0.02 0.01 -0.01 0.02 -0.06 -0.01 0.03 -0.05 0.10 0.10 -0.02 -0.01 -0.11 -0.07 -0.03 0.00 -0.05 -0.06 -0.01 -0.07 -0.07 0.03 -0.15 0.00 0.03 0.11 -0.05 -0.03 0.07 -0.17 0.08 0.08 -0.04 -0.06 -0.05 0.31 -0.03 -0.06 0.19 -0.06 0.08 0.01 -0.05 0.08 0.09 -0.04 -0.04 0.29 -0.00 0.12 -0.02 0.09 0.09 -0.04 0.12 -0.40 0.22 0.02 0.10 -0.05 0.01 0.12 0.01 0.02 -0.02 -0.03 0.06 -0.15 -0.10 -0.18 -0.05 -0.09 -0.15 -0.06 -0.06 0.10 -0.15 -0.13 -0.00 -0.05 -0.06 0.00 -0.04 -0.04 0.00 -0.03 -0.05 0.11 0.17 -0.05 0.12 0.20 -0.04 0.09 0.17 -0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.00 -0.03 0.01 0.02 0.03 -0.01 0.02 -0.01 0.01 -0.02 -0.02 -0.02 -0.05 -0.06 0.02 -0.05 0.01 0.01 -0.01 0.01 -0.01 -0.05 -0.09 -0.07 0.03 -0.00 -0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.01 -0.00 -0.03 -0.04 0.01 0.06 -0.04 0.02 0.21 0.87 -0.38 -0.10 0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 -0.02 0.01 0.01 0.00 0.01 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.04 0.00 -0.01 -0.07 0.02 -0.02 -0.01 -0.02 0.01 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.02 -0.12 0.01 0.01 -0.02 -0.02 0.06 -0.01 0.03 -0.02 -0.01 -0.00 -0.13 -0.01 -0.16 0.04 -0.03 0.00 0.05 -0.04 0.02 -0.13 0.01 0.04 -0.16 0.08 0.12 0.07 0.00 -0.02 -0.08 -0.00 0.01 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.06 -0.02 0.04 0.06 -0.02 -0.00 -0.19 0.13 -0.20 -0.12 0.03 -0.16 0.01 0.01 -0.03 -0.03 0.01 -0.06 -0.36 0.14 0.02 0.37 -0.11 0.10 0.39 -0.07 0.22 0.30 -0.16 -0.09 -0.04 0.05 0.07 -0.07 0.12 0.11 -0.03 0.04 0.04 0.05 -0.05 -0.04 0.03 -0.06 -0.06 0.22 -0.02 0.04 -0.10 -0.06 -0.06 -0.00 -0.03 -0.03 -0.05 -0.03 -0.01 0.03 0.01 -0.08 0.04 0.01 -0.05 -0.13 -0.08 -0.03 0.01 0.02 -0.02 -0.31 0.33 0.02 -0.30 0.31 0.00 0.01 -0.01 0.07 -0.10 0.16 0.06 -0.25 0.26 -0.11 0.01 -0.09 0.08 -0.04 -0.04 0.01 0.06 -0.05 -0.06 -0.06 -0.09 -0.01 -0.21 -0.01 0.02 -0.03 0.01 -0.02 0.04 -0.12 -0.03 0.20 0.02 0.12 0.23 0.02 0.18 0.09 -0.02 0.12 0.03 -0.05 -0.02 0.06 -0.03 0.00 0.03 -0.08 -0.03 0.03 0.02 -0.00 -0.02 0.08 0.04 0.02 0.02 -0.02 -0.01 -0.04 -0.02 -0.04 -0.01 -0.04 0.06 -0.04 0.03 -0.02 -0.03 -0.02 0.01 -0.00 -0.01 -0.04 0.01 0.00 0.07 0.07 -0.01 -0.03 -0.08 0.04 -0.11 -0.08 0.05 0.02 -0.02 0.02 0.28 0.24 0.05 0.39 0.20 -0.06 -0.02 0.05 -0.04 -0.06 0.09 -0.08 0.25 0.28 0.17 -0.05 0.00 -0.03 -0.18 -0.12 0.01 -0.27 -0.04 0.03 -0.02 -0.06 0.05 0.01 -0.06 0.14 0.02 -0.02 0.02 0.05 -0.06 0.03 -0.13 -0.06 -0.04 -0.03 -0.06 0.13 0.21 -0.36 -0.13 0.03 0.06 -0.01 0.02 0.06 -0.01 0.01 0.05 -0.03 0.01 0.01 -0.01 0.07 0.05 -0.01 -0.03 0.03 -0.06 -0.07 -0.06 -0.02 -0.23 0.03 -0.08 0.04 -0.09 0.09 -0.01 -0.12 -0.01 0.01 -0.01 -0.01 -0.07 0.01 -0.06 0.05 0.02 -0.02 -0.04 0.02 -0.05 -0.08 -0.03 -0.10 0.06 -0.14 0.08 -0.04 -0.09 -0.05 -0.10 -0.07 0.06 -0.04 0.04 0.09 0.10 -0.23 -0.01 -0.02 -0.09 -0.08 -0.05 0.02 0.10 0.05 0.03 0.01 0.23 0.01 -0.11 -0.05 0.02 -0.05 -0.05 0.01 -0.10 0.10 -0.09 0.07 0.18 -0.19 0.17 0.04 0.01 0.01 -0.11 0.04 0.07 -0.05 -0.01 0.01 0.15 0.34 -0.01 0.13 0.30 -0.08 0.16 0.33 0.03 0.05 0.01 -0.02 0.08 0.21 0.05 -0.01 0.01 -0.15 0.00 0.01 0.01 0.03 0.00 0.03 -0.05 0.01 -0.03 0.02 0.04 0.01 0.00 -0.03 -0.01 0.03 -0.05 -0.03 -0.01 -0.03 -0.03 -0.26 -0.02 -0.13 0.02 0.03 -0.00 -0.00 0.08 -0.02 0.07 0.01 0.01 0.17 -0.07 0.04 0.14 0.03 0.28 0.10 0.11 0.31 0.14 0.13 -0.03 0.19 0.02 0.28 -0.02 0.00 -0.01 -0.06 -0.02 0.04 -0.25 -0.04 -0.27 -0.24 -0.03 -0.21 -0.02 0.02 -0.01 -0.02 -0.02 -0.05 -0.03 0.05 -0.04 0.06 0.05 0.19 -0.21 -0.18 -0.08 0.04 -0.05 -0.03 0.05 -0.05 -0.02 0.08 -0.01 0.06 0.05 -0.04 0.02 0.12 -0.20 -0.07 0.04 -0.01 0.08 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.05 0.02 -0.24 0.02 0.00 0.01 0.01 -0.35 0.07 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.01 0.04 -0.06 -0.02 0.01 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.02 0.01 0.01 -0.08 0.03 0.01 -0.02 0.02 -0.00 -0.03 0.14 0.13 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.05 -0.00 0.02 -0.01 0.04 -0.05 -0.04 -0.37 0.65 0.41 0.01 -0.06 -0.14 -0.03 -0.01 -0.03 0.13 -0.12 -0.08 0.09 0.11 -0.15 -0.22 0.09 0.02 -0.07 -0.14 0.27 -0.07 -0.11 0.11 -0.05 -0.13 0.30 -0.06 -0.04 0.10 0.15 0.05 0.17 0.02 -0.12 0.03 0.04 -0.05 -0.05 0.06 -0.04 -0.15 -0.02 0.02 0.01 0.12 -0.22 -0.03 0.05 -0.10 -0.11 -0.01 0.03 0.00 -0.00 0.02 0.01 -0.21 0.13 0.10 0.01 0.01 -0.02 0.08 -0.02 0.02 0.00 -0.01 0.01 0.04 -0.06 0.05 0.00 -0.00 -0.00 -0.12 0.02 0.03 -0.05 -0.02 -0.00 0.06 0.09 0.01 0.03 0.07 0.00 0.06 0.12 0.00 -0.01 -0.02 0.01 0.31 0.22 -0.01 -0.24 0.08 -0.26 0.01 0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 0.03 0.02 -0.02 -0.01 0.00 0.02 -0.00 -0.01 0.01 0.01 -0.00 0.02 -0.01 -0.09 -0.05 0.22 0.02 0.01 -0.01 -0.22 -0.28 0.03 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.02 0.00 -0.11 0.20 0.08 -0.03 -0.01 0.03 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.10 -0.04 -0.01 0.00 -0.00 -0.01 -0.03 0.26 0.27 -0.01 0.00 -0.00 0.06 -0.01 -0.04 0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.06 -0.02 -0.02 -0.01 0.01 0.54 0.20 -0.12 -0.25 0.03 -0.42 -0.00 -0.01 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.00 -0.03 -0.02 0.01 -0.01 0.03 0.04 -0.03 0.05 0.05 0.01 0.04 0.06 0.01 0.01 -0.07 -0.17 0.03 -0.23 0.01 0.04 -0.00 0.03 -0.03 -0.03 -0.02 -0.02 0.10 0.03 -0.06 -0.00 -0.37 0.65 0.17 0.01 -0.00 0.01 0.03 -0.03 -0.01 -0.01 0.01 0.03 0.28 -0.03 -0.16 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.04 -0.09 -0.00 -0.03 0.01 -0.00 0.23 -0.05 -0.12 0.08 0.08 0.01 -0.00 0.03 0.01 0.04 0.03 -0.04 -0.05 -0.13 -0.08 0.02 0.00 -0.01 -0.16 0.04 0.07 0.07 -0.01 0.07 0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 0.02 0.01 0.01 0.00 0.02 0.01 -0.01 -0.00 0.04 -0.36 0.04 -0.45 -0.00 -0.03 0.00 0.02 0.00 -0.02 -0.06 0.03 0.19 -0.01 0.03 -0.00 0.20 -0.33 -0.09 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.05 0.54 -0.09 -0.31 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.06 -0.00 0.01 -0.00 -0.01 -0.12 0.03 0.10 -0.05 -0.09 -0.02 -0.01 -0.04 -0.01 -0.03 -0.03 0.03 0.01 0.03 0.03 -0.00 0.00 0.00 0.10 0.03 -0.03 -0.05 0.01 -0.07 -0.01 0.06 0.02 0.02 0.00 -0.16 0.07 0.05 0.15 -0.06 -0.22 -0.03 -0.05 0.24 0.11 0.04 0.28 0.12 -0.06 0.15 0.27 0.03 0.05 -0.12 0.23 0.13 0.10 -0.04 0.05 -0.02 0.05 -0.06 -0.02 0.02 -0.01 -0.14 0.02 0.02 0.02 0.24 -0.32 0.10 0.02 -0.18 -0.06 0.11 0.08 -0.03 0.02 -0.01 -0.01 -0.26 0.08 0.14 -0.03 0.01 -0.03 -0.09 0.06 0.12 -0.02 0.01 -0.01 -0.08 0.11 -0.04 -0.01 0.01 -0.01 -0.16 0.02 -0.07 -0.01 0.09 0.00 -0.04 -0.12 -0.01 -0.01 -0.08 0.02 -0.04 -0.15 -0.02 0.04 0.04 -0.02 -0.08 -0.04 -0.01 0.15 -0.05 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.02 0.00 -0.04 0.02 0.12 0.12 -0.07 0.00 0.02 -0.02 -0.44 -0.17 -0.02 -0.00 -0.01 0.00 0.04 -0.04 0.02 -0.01 0.00 -0.01 -0.03 0.02 -0.08 0.05 0.04 -0.04 -0.03 -0.05 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.15 0.06 0.00 0.01 -0.04 -0.01 -0.13 0.50 0.38 0.00 0.00 0.00 0.02 0.01 0.11 -0.05 -0.12 -0.02 0.01 0.02 0.02 -0.01 -0.06 -0.10 0.02 0.01 0.04 0.02 0.04 -0.01 -0.16 -0.30 -0.08 0.26 -0.10 0.17 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.05 -0.06 -0.07 -0.07 0.01 -0.12 -0.03 -0.01 0.02 0.03 -0.01 -0.10 0.13 -0.07 -0.01 0.01 0.03 0.12 -0.16 0.12 -0.12 -0.14 0.12 0.02 0.16 0.01 -0.01 -0.01 0.01 0.06 -0.01 -0.04 -0.02 -0.01 -0.01 0.03 -0.01 0.10 -0.00 -0.01 -0.00 -0.00 0.08 0.11 -0.02 -0.04 0.01 -0.05 -0.08 -0.55 0.34 0.55 0.11 0.01 0.00 -0.00 0.04 -0.01 -0.06 0.04 -0.02 0.07 0.01 0.01 0.00 -0.04 -0.07 -0.01 0.05 -0.00 0.06 0.03 -0.01 -0.03 -0.01 0.05 0.03 -0.00 -0.07 -0.01 -0.03 0.03 -0.06 0.03 -0.00 0.05 0.02 0.01 0.06 0.05 -0.02 0.09 -0.00 0.01 0.00 -0.04 -0.05 0.01 0.19 -0.02 0.03 -0.00 0.00 -0.00 -0.05 0.05 -0.05 -0.00 -0.01 -0.03 0.07 0.02 0.52 0.00 -0.09 -0.06 0.33 0.14 -0.21 0.00 -0.00 0.00 0.03 -0.02 -0.01 -0.02 -0.00 0.00 -0.04 0.05 0.23 0.00 -0.02 0.02 -0.22 0.26 -0.22 0.01 0.01 0.00 -0.18 0.05 0.09 -0.02 -0.07 -0.01 0.02 0.01 0.01 -0.18 -0.03 0.16 -0.13 0.06 -0.33 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 0.01 -0.01 0.02 0.07 0.09 -0.09 0.10 0.21 0.04 -0.09 -0.11 0.10 -0.07 -0.05 -0.20 0.01 -0.11 0.14 0.05 -0.12 0.06 0.00 -0.11 0.14 0.06 0.04 -0.04 0.02 0.06 -0.07 0.04 0.16 -0.03 -0.00 0.01 -0.00 0.04 -0.02 -0.01 0.01 0.01 0.04 -0.10 0.03 -0.52 0.02 0.03 -0.02 -0.33 -0.16 0.22 0.00 -0.01 0.00 0.03 0.00 -0.02 0.02 0.00 -0.00 -0.04 -0.00 -0.17 0.00 0.01 0.00 0.08 -0.19 -0.06 -0.02 -0.01 0.00 0.20 -0.06 -0.15 0.07 0.13 0.03 -0.01 -0.00 -0.02 0.05 -0.01 -0.09 0.10 0.06 0.23 -0.01 -0.01 0.01 -0.02 -0.00 0.02 0.02 -0.05 -0.02 0.00 0.06 0.06 0.04 0.01 -0.07 -0.06 0.08 0.02 -0.02 -0.09 0.06 0.04 -0.09 -0.05 0.08 -0.16 -0.05 -0.03 -0.07 -0.17 -0.04 -0.04 0.02 0.08 0.16 -0.11 0.27 -0.01 0.04 -0.01 0.02 0.01 0.05 -0.03 -0.00 -0.00 -0.01 0.02 -0.07 0.08 -0.08 -0.04 0.09 0.11 -0.06 -0.04 0.06 -0.00 -0.01 0.01 -0.03 0.03 0.00 0.00 0.00 0.01 0.06 -0.04 -0.10 0.00 -0.04 0.03 -0.35 0.42 -0.34 -0.00 -0.01 0.00 0.08 -0.04 -0.13 0.10 0.12 0.03 0.03 0.02 -0.01 -0.26 -0.05 0.19 -0.02 0.30 -0.16 0.00 0.02 -0.01 0.02 -0.01 -0.03 -0.02 0.05 0.02 0.09 -0.08 0.03 -0.12 0.02 -0.02 0.02 -0.09 -0.11 -0.07 0.05 0.06 0.15 0.11 0.07 0.16 0.19 0.06 0.16 0.10 0.12 -0.06 -0.05 0.02 -0.02 -0.10 0.10 0.11 -0.03 0.02 -0.00 0.00 0.01 -0.08 0.06 0.04 0.02 -0.00 0.04 -0.09 0.03 -0.49 -0.02 -0.07 -0.02 -0.28 -0.18 0.20 0.01 0.00 -0.01 -0.03 -0.03 0.03 0.01 0.01 -0.01 0.09 -0.07 -0.23 -0.01 -0.01 0.01 -0.22 0.30 -0.17 -0.02 0.01 -0.01 0.16 -0.03 -0.05 -0.01 0.05 0.00 -0.01 -0.06 -0.02 -0.11 -0.06 0.07 0.03 0.08 0.04 0.00 0.00 -0.01 0.04 0.04 -0.01 -0.07 0.08 0.01 0.10 0.01 0.07 -0.01 0.09 -0.09 -0.10 0.01 -0.05 -0.09 -0.06 0.10 0.17 -0.07 -0.01 0.15 -0.05 0.04 0.14 -0.05 -0.09 0.03 0.03 -0.02 0.08 0.11 -0.07 -0.27 0.07 -0.05 -0.01 0.02 0.02 -0.01 0.02 -0.04 -0.01 0.00 -0.04 0.08 -0.04 0.33 0.01 -0.02 -0.04 0.20 0.14 -0.15 -0.00 -0.02 0.00 -0.05 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.05 0.16 0.00 0.04 -0.02 0.33 -0.39 0.30 0.01 0.00 0.00 -0.10 0.03 0.07 -0.04 -0.07 -0.01 -0.04 -0.01 0.02 0.13 -0.02 -0.22 -0.00 -0.19 0.12 0.02 0.01 -0.00 0.01 0.07 0.02 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.01 0.03 0.01 0.06 -0.05 -0.39 -0.43 0.01 -0.01 -0.03 0.03 -0.11 0.06 -0.03 -0.01 0.01 0.00 -0.05 0.04 0.01 0.01 -0.01 -0.01 0.01 0.01 0.08 -0.06 -0.03 0.07 -0.02 0.16 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.55 -0.28 -0.20 -0.00 -0.01 -0.00 -0.02 0.08 0.07 0.01 0.01 -0.00 -0.09 0.03 0.10 -0.09 -0.09 -0.02 -0.00 0.00 0.00 0.04 -0.02 -0.10 0.01 -0.07 0.04 0.03 0.01 -0.02 -0.18 0.01 0.06 -0.02 0.14 0.20 0.00 -0.02 0.00 -0.02 -0.00 0.03 0.02 -0.03 -0.02 0.00 0.02 -0.01 -0.01 0.02 0.01 -0.00 0.03 -0.01 -0.03 -0.02 0.03 -0.03 -0.04 -0.00 0.36 0.68 -0.49 -0.01 0.02 -0.01 -0.03 0.01 -0.01 0.20 -0.16 -0.08 -0.01 0.00 -0.00 0.04 -0.06 0.06 0.03 0.16 0.01 0.03 0.05 -0.02 0.00 -0.04 0.02 -0.12 0.13 0.01 -0.00 -0.00 0.00 0.04 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.06 -0.02 -0.06 0.06 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.03 -0.04 0.00 -0.11 0.10 -0.04 -0.08 -0.16 0.02 0.11 -0.11 -0.01 0.16 -0.03 0.01 0.01 0.02 -0.13 0.17 -0.36 0.01 -0.02 0.00 -0.10 0.11 -0.15 -0.04 -0.35 -0.12 -0.17 0.11 0.08 -0.00 -0.01 0.02 0.04 0.04 -0.04 0.01 0.01 -0.03 0.03 0.11 0.55 -0.00 -0.01 0.01 -0.10 0.11 -0.09 0.01 0.02 -0.00 -0.06 0.04 0.10 -0.09 -0.09 -0.02 0.00 0.01 -0.00 0.05 -0.04 -0.15 0.11 0.01 0.23 0.00 -0.01 0.01 0.04 0.05 0.02 -0.08 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.09 0.00 0.06 -0.05 0.07 0.10 0.09 -0.02 -0.06 0.06 -0.19 0.58 -0.12 -0.00 -0.00 -0.01 0.05 -0.07 0.16 -0.01 0.01 -0.01 0.04 -0.05 0.08 0.03 0.15 0.02 0.07 -0.02 -0.04 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.00 -0.01 0.00 -0.12 0.03 -0.09 0.01 -0.03 0.02 -0.19 0.22 -0.18 -0.00 -0.00 0.00 0.04 -0.01 -0.03 0.03 0.01 0.00 0.01 0.02 0.02 0.02 -0.18 -0.40 0.03 -0.17 0.10 0.01 -0.04 0.00 -0.00 0.26 0.13 -0.14 0.07 -0.06 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 0.05 0.06 -0.02 0.05 0.01 0.16 0.55 0.05 0.11 -0.10 -0.11 0.11 -0.04 0.02 0.01 0.03 -0.16 0.19 -0.23 0.01 0.01 0.01 -0.04 0.06 -0.09 -0.05 -0.35 -0.08 0.09 -0.29 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 -0.01 -0.03 -0.05 -0.27 0.01 -0.00 -0.01 0.05 -0.05 0.05 0.01 0.00 -0.01 -0.24 0.05 0.01 -0.02 0.06 0.01 0.00 0.00 0.01 -0.08 -0.03 0.03 -0.08 0.02 -0.19 0.01 -0.01 -0.02 -0.17 0.09 0.09 0.06 -0.03 0.03 0.01 -0.00 -0.01 0.02 0.04 -0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 0.01 -0.10 -0.10 -0.11 0.06 -0.11 0.04 0.63 -0.07 -0.10 0.06 0.04 -0.09 0.02 -0.01 -0.01 -0.01 0.14 -0.12 -0.05 -0.02 0.00 0.00 0.04 -0.09 0.03 0.04 0.15 0.00 0.06 -0.03 -0.05 -0.00 0.01 0.00 0.04 -0.01 -0.02 0.01 -0.00 -0.04 0.07 0.05 0.37 -0.00 -0.00 -0.00 -0.02 0.04 0.02 -0.01 0.01 0.00 0.38 -0.07 -0.03 0.00 -0.03 -0.01 -0.01 -0.00 -0.01 0.08 0.08 0.09 0.07 0.04 0.16 0.02 -0.00 -0.03 -0.20 0.03 0.07 -0.03 0.11 0.16 0.03 0.00 -0.03 0.08 0.13 -0.03 0.05 -0.12 -0.06 -0.01 -0.03 0.15 -0.15 0.00 -0.05 -0.26 0.02 -0.05 -0.06 0.08 -0.03 0.13 0.10 -0.15 0.02 0.01 -0.01 0.17 -0.13 0.05 0.02 0.00 0.00 -0.08 0.08 0.00 0.01 0.00 -0.01 -0.06 0.13 0.03 -0.02 -0.14 -0.01 0.00 -0.03 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.14 -0.02 -0.35 -0.01 -0.01 0.01 -0.13 0.15 -0.11 0.01 -0.01 -0.00 -0.47 0.08 0.03 -0.00 0.04 0.01 -0.00 0.02 -0.01 0.28 0.14 -0.06 0.07 -0.24 0.22 -0.00 0.00 0.00 0.08 -0.04 -0.05 -0.08 0.09 0.04 -0.01 0.01 0.02 -0.02 -0.03 0.01 -0.01 0.03 0.02 -0.00 0.01 -0.04 0.05 -0.01 0.02 0.01 0.04 -0.06 0.05 0.03 -0.03 0.00 0.06 0.25 0.02 0.03 -0.01 0.29 -0.22 0.09 0.00 0.00 0.00 -0.03 0.02 0.06 -0.00 -0.00 -0.02 -0.02 0.07 0.15 0.00 -0.01 -0.01 0.04 0.05 -0.05 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.04 -0.14 -0.02 0.00 0.02 -0.15 0.12 -0.20 0.01 -0.00 0.00 -0.15 0.03 0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.03 0.29 0.11 -0.13 0.21 -0.16 0.53 -0.01 0.02 -0.00 -0.05 -0.05 -0.01 0.23 -0.25 -0.13 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.04 0.03 -0.01 0.01 -0.01 0.03 -0.02 0.06 0.00 0.01 0.10 0.09 -0.04 0.01 0.01 -0.01 0.08 -0.19 0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.01 0.04 0.08 -0.03 -0.14 0.04 -0.05 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.18 0.06 -0.10 -0.01 -0.00 -0.00 -0.01 0.06 0.07 -0.00 -0.00 0.00 -0.07 0.01 -0.02 0.03 0.02 0.01 -0.01 0.00 -0.01 0.13 0.09 0.04 0.02 -0.10 0.08 0.02 -0.02 -0.02 0.02 -0.05 -0.03 -0.49 0.59 0.44 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.17 0.01 0.20 0.14 0.28 -0.19 0.02 0.02 -0.02 0.09 0.11 -0.05 0.11 -0.12 0.04 0.03 -0.01 -0.01 -0.29 0.21 0.13 -0.01 0.02 0.01 0.08 -0.16 -0.08 -0.19 -0.15 0.26 0.03 -0.10 -0.00 0.00 -0.01 -0.01 -0.07 0.00 0.04 -0.00 0.00 -0.01 -0.01 0.03 0.13 -0.01 -0.00 0.01 -0.04 0.04 -0.05 -0.01 0.02 -0.01 0.41 -0.06 0.04 -0.11 -0.09 -0.03 -0.00 0.02 0.00 0.13 0.04 -0.09 -0.11 -0.34 -0.19 -0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.01 0.01 0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.03 0.03 0.02 -0.03 -0.04 0.19 -0.21 0.02 0.06 0.12 0.08 0.07 -0.01 -0.09 0.07 -0.03 0.01 -0.01 -0.04 -0.08 0.01 0.26 0.02 -0.01 0.00 -0.10 0.16 -0.07 -0.24 0.17 0.50 -0.05 0.00 0.03 0.00 -0.01 -0.01 -0.07 -0.00 0.04 0.00 -0.00 -0.02 -0.05 0.08 0.28 0.00 -0.00 -0.01 0.05 -0.04 0.06 0.03 -0.01 -0.01 -0.42 0.08 0.07 -0.05 0.02 0.00 -0.00 -0.02 -0.01 -0.06 0.02 0.15 0.07 0.23 0.10 0.01 -0.01 -0.01 -0.05 0.02 0.03 -0.06 0.08 0.07 -0.03 0.00 -0.04 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.08 -0.08 0.26 0.15 0.09 0.04 -0.09 -0.06 0.15 0.07 0.05 -0.00 0.10 -0.14 0.04 -0.01 0.01 -0.00 -0.04 -0.05 0.44 0.01 -0.00 0.01 -0.04 0.04 -0.15 0.27 0.07 -0.43 -0.13 0.08 0.08 -0.00 -0.01 -0.01 -0.07 -0.02 0.05 0.01 0.00 -0.02 0.07 0.03 0.27 -0.01 0.01 0.00 0.02 -0.04 -0.01 -0.00 -0.01 0.01 -0.27 0.03 -0.05 0.10 0.09 0.02 0.01 0.00 0.00 -0.09 -0.13 -0.18 -0.07 -0.11 -0.15 0.00 0.01 -0.01 -0.05 -0.03 0.00 0.05 -0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.13 0.12 -0.20 0.12 0.08 0.01 -0.01 -0.02 -0.03 0.06 0.06 -0.02 -0.23 0.31 -0.10 0.01 0.01 0.01 -0.17 0.09 0.29 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.14 -0.09 -0.28 -0.03 0.09 0.00 0.00 -0.01 -0.01 -0.06 -0.01 0.04 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.01 -0.04 0.09 0.01 -0.01 0.00 0.01 0.10 -0.02 -0.02 0.03 -0.01 -0.00 -0.02 -0.02 -0.02 0.23 0.35 0.53 0.01 0.06 0.03 -0.00 -0.01 0.01 0.00 0.07 0.04 0.03 -0.06 -0.07 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.00 0.11 -0.13 0.06 0.06 0.08 0.02 0.04 0.04 -0.02 0.07 0.08 -0.03 0.01 -0.06 0.01 0.02 0.00 0.00 -0.26 0.19 0.23 -0.02 -0.01 -0.02 0.01 0.01 0.21 0.02 -0.18 -0.10 0.09 0.05 -0.07 0.00 -0.01 -0.01 -0.06 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 -0.16 0.00 0.01 -0.00 0.07 -0.09 0.05 -0.01 0.01 0.00 0.29 -0.04 -0.00 -0.03 -0.07 -0.02 0.02 -0.02 -0.01 -0.29 -0.23 -0.13 0.19 0.49 0.32 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.04 0.05 0.04 0.37 -0.11 0.46 -0.03 -0.00 -0.02 -0.03 0.01 -0.03 -0.03 0.02 -0.15 -0.21 0.00 -0.06 -0.08 0.02 0.06 -0.17 0.10 -0.26 -0.03 -0.01 0.09 0.06 0.03 0.02 -0.02 -0.03 -0.00 0.04 -0.01 -0.02 -0.23 0.11 0.39 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.16 -0.09 -0.26 -0.05 0.09 0.01 0.00 -0.01 -0.01 -0.12 -0.01 0.07 0.01 -0.01 -0.01 -0.01 0.04 0.15 -0.00 0.01 -0.00 0.04 -0.06 0.02 -0.00 -0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.04 0.03 0.01 -0.09 -0.04 -0.03 0.07 0.15 0.05 0.00 0.01 -0.01 0.03 0.04 -0.00 -0.04 0.00 0.02 -0.13 -0.05 0.10 0.04 0.04 -0.02 0.02 -0.02 -0.02 0.00 0.01 -0.03 0.03 0.00 0.02 -0.15 -0.05 0.28 0.10 0.52 -0.44 0.04 0.05 0.06 -0.06 -0.06 0.01 -0.04 0.04 -0.02 -0.02 -0.02 0.04 0.21 -0.11 -0.39 0.00 -0.01 -0.01 0.00 0.01 0.04 0.10 -0.02 -0.18 -0.10 0.21 0.03 -0.00 0.01 0.01 0.08 0.00 -0.04 0.00 -0.01 -0.00 -0.05 0.01 -0.04 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.01 -0.02 0.03 -0.02 -0.00 -0.00 -0.02 -0.02 -0.05 0.01 0.10 0.04 0.13 0.05 -0.00 -0.00 -0.00 0.01 0.03 0.00 -0.01 -0.00 -0.00 0.24 0.03 -0.18 -0.05 -0.06 0.02 -0.04 0.05 0.04 -0.01 -0.00 0.04 -0.05 -0.00 -0.01 -0.23 -0.09 0.51 0.18 0.27 -0.12 0.07 0.10 0.13 -0.04 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.14 -0.09 -0.29 0.01 -0.01 -0.01 0.00 0.01 0.05 -0.03 0.04 0.07 -0.23 0.41 0.08 -0.00 0.00 0.01 0.06 0.00 -0.04 0.00 -0.02 -0.00 -0.08 0.00 -0.08 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.01 -0.00 -0.03 -0.03 0.06 0.15 0.05 0.08 0.07 0.00 -0.00 0.00 -0.04 -0.02 0.01 0.02 -0.00 -0.01 -0.05 -0.02 0.04 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.06 0.00 -0.09 -0.03 -0.23 0.19 0.10 0.13 0.21 0.02 0.01 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.01 -0.11 0.08 0.08 0.02 -0.02 -0.01 0.03 -0.03 0.06 -0.08 -0.02 0.13 -0.40 0.68 0.14 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.01 -0.03 -0.00 -0.14 0.00 -0.19 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.06 -0.00 0.01 -0.05 -0.10 -0.02 0.00 0.01 0.01 -0.04 -0.03 -0.02 -0.08 -0.12 -0.16 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.55 0.10 -0.07 -0.12 0.02 0.07 -0.15 -0.08 -0.00 -0.03 -0.01 0.01 -0.01 0.02 0.32 -0.26 0.09 -0.36 0.04 -0.39 0.02 0.03 0.05 -0.04 -0.04 0.05 0.02 0.02 -0.00 0.01 0.00 0.02 -0.03 0.03 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.10 -0.07 -0.19 -0.08 0.12 0.03 -0.00 -0.00 -0.00 0.05 -0.03 -0.02 0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.00 -0.00 -0.00 0.05 -0.07 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.10 0.11 0.10 -0.07 -0.14 -0.10 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.04 0.05 0.04 -0.04 0.01 0.07 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.05 -0.08 -0.28 0.67 0.17 -0.28 0.42 -0.02 -0.04 -0.06 -0.00 -0.02 0.02 -0.05 0.06 -0.02 -0.00 0.00 -0.02 0.01 -0.02 0.05 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.08 0.07 0.15 0.06 -0.11 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.04 0.09 0.15 0.21 0.06 0.03 0.12 -0.00 -0.00 -0.00 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.09 0.05 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.53 0.31 -0.27 0.55 0.11 0.33 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.06 -0.06 -0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.09 0.10 0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.02 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 -0.06 -0.13 -0.14 0.01 0.17 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.00 0.07 0.09 -0.01 0.01 0.00 0.01 0.08 0.04 -0.01 -0.00 0.01 -0.00 0.05 -0.05 0.04 -0.00 -0.00 0.00 -0.01 0.00 -0.05 -0.03 -0.07 -0.00 0.05 0.04 -0.03 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.11 -0.05 0.02 -0.01 -0.00 -0.00 0.02 0.02 0.08 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.05 -0.02 -0.04 0.48 0.41 -0.03 0.38 -0.12 0.61 -0.00 -0.00 -0.00 0.00 0.00 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 -0.03 -0.01 -0.05 -0.06 0.01 -0.14 -0.04 -0.14 0.02 0.01 -0.00 0.01 -0.06 0.02 -0.44 0.36 -0.30 0.00 0.00 -0.00 0.00 0.00 0.02 0.27 0.61 -0.02 -0.02 -0.02 0.01 0.02 -0.01 0.01 -0.15 0.09 0.05 0.01 0.00 0.00 -0.06 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.02 0.01 0.09 0.05 0.11 0.03 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.06 0.06 -0.00 0.06 -0.02 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.01 -0.06 -0.06 0.01 0.13 0.05 0.11 0.02 0.01 -0.00 0.00 0.01 -0.00 0.04 -0.03 0.02 0.02 0.01 -0.03 0.09 -0.03 0.36 -0.03 -0.06 -0.01 -0.39 -0.24 0.20 -0.02 0.00 -0.00 0.12 -0.08 -0.04 0.01 0.00 -0.00 -0.06 0.04 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.01 -0.03 -0.04 0.10 0.02 0.55 0.11 0.44 0.09 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.00 0.04 -0.02 0.04 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.51 0.21 0.43 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.15 0.11 -0.11 -0.00 -0.00 0.01 -0.02 0.01 -0.08 0.09 0.19 -0.00 0.09 0.05 -0.05 -0.06 0.00 -0.01 0.49 -0.32 -0.17 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 -0.00 -0.11 -0.01 -0.08 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.01 0.01 0.17 0.19 -0.02 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.09 0.02 -0.35 -0.01 -0.02 -0.02 0.37 0.34 -0.20 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.20 -0.10 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.07 -0.01 -0.02 -0.03 0.09 0.01 0.48 0.09 0.37 0.07 -0.01 -0.01 0.00 0.14 0.04 -0.07 -0.02 0.11 -0.04 0.01 -0.00 0.00 -0.04 -0.04 0.00 -0.06 0.03 -0.05 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.02 -0.00 -0.01 -0.12 -0.14 0.03 0.01 0.00 0.01 0.56 0.30 -0.01 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.05 -0.02 -0.05 0.01 0.06 0.07 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.18 0.08 -0.04 -0.04 -0.03 -0.03 0.08 0.19 0.53 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.00 0.02 0.00 -0.01 -0.02 0.01 0.25 0.06 -0.15 -0.04 0.23 -0.12 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.00 -0.03 -0.09 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 -0.06 0.04 -0.04 -0.01 -0.03 -0.19 -0.22 0.04 0.01 0.00 0.00 -0.27 -0.18 0.02 0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.02 -0.06 0.01 -0.03 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.00 -0.26 0.11 -0.05 0.02 0.01 0.02 -0.08 -0.07 -0.33 0.00 0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.03 0.02 0.49 0.11 -0.27 -0.08 0.43 -0.23 -0.00 0.00 -0.00 0.04 0.04 -0.00 0.05 -0.01 0.08 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.04 -0.03 0.00 0.34 0.41 -0.06 0.02 0.01 0.01 0.07 0.02 0.01 -0.00 -0.00 0.00 -0.04 0.03 -0.01 0.01 0.01 -0.01 0.05 -0.01 0.21 0.05 0.07 -0.02 -0.24 -0.17 0.11 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.01 0.49 -0.21 0.11 -0.01 -0.00 -0.00 -0.01 0.03 0.04 0.00 0.00 0.01 -0.02 -0.00 -0.13 -0.02 -0.09 -0.02 -0.01 -0.02 0.01 0.28 0.06 -0.16 -0.05 0.26 -0.15 0.00 -0.00 0.00 -0.04 -0.04 0.00 -0.07 0.04 -0.06 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.00 -0.01 0.63 -0.31 -0.20 0.51 0.35 0.21 0.00 0.01 0.00 -0.03 -0.02 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 -0.04 -0.05 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.05 0.04 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.08 0.07 0.01 -0.04 -0.08 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.07 -0.03 0.43 0.81 0.35 -0.04 0.06 0.08 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -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 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.07 -0.04 0.06 0.07 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 -0.04 -0.09 -0.11 -0.05 -0.55 0.58 0.56 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.04 0.08 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.04 -0.04 -0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 0.02 0.06 -0.04 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.02 0.00 -0.03 -0.00 -0.06 -0.06 -0.03 0.00 -0.05 0.02 -0.03 0.44 0.07 0.87 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.09 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.04 -0.01 -0.07 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.02 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 -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 -0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.43 0.81 -0.35 0.09 -0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.06 0.07 0.07 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.03 0.03 -0.02 -0.27 -0.33 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.69 -0.25 0.41 0.04 0.01 0.07 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.06 -0.14 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.05 0.23 -0.01 0.01 -0.01 0.04 0.00 0.00 -0.00 0.02 -0.03 0.01 -0.07 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.02 -0.00 0.08 -0.07 -0.05 0.00 -0.00 -0.01 -0.05 -0.03 -0.02 0.49 0.64 0.11 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.23 -0.10 0.14 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.02 0.02 -0.00 -0.00 0.00 0.03 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.00 0.08 0.42 -0.04 0.01 -0.02 0.06 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.17 0.01 0.07 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.03 -0.03 0.01 -0.04 0.03 0.02 0.00 -0.00 -0.02 0.03 0.01 0.02 -0.19 -0.25 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.34 0.12 -0.20 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.04 -0.00 0.13 0.72 -0.08 0.00 -0.04 0.09 0.02 -0.00 -0.01 -0.00 0.02 -0.01 -0.37 0.03 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 0.04 -0.02 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 0.00 0.01 -0.01 -0.01 0.22 -0.20 0.05 -0.01 0.01 0.01 -0.01 0.03 0.14 -0.01 -0.00 -0.00 0.06 0.07 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.02 0.03 -0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 0.04 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 -0.04 0.01 0.04 -0.07 0.14 0.57 0.66 -0.26 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.12 0.11 -0.03 -0.01 0.01 0.01 -0.01 0.02 0.13 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.06 0.02 -0.04 0.06 0.01 0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.10 0.02 -0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.00 -0.02 -0.00 0.07 0.41 -0.05 0.00 -0.02 0.07 -0.05 0.01 0.02 0.01 -0.05 0.03 0.78 -0.07 -0.33 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.04 0.04 -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 -0.01 -0.00 -0.01 0.02 0.01 0.52 -0.47 0.12 -0.00 -0.00 -0.00 0.02 -0.03 -0.19 0.00 0.00 -0.00 -0.04 -0.05 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.00 0.04 -0.01 0.02 -0.03 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.21 0.53 -0.10 -0.00 0.00 0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.02 0.10 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.05 0.03 0.19 -0.02 -0.08 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.13 -0.15 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.03 0.03 -0.20 0.16 -0.04 0.04 -0.05 -0.03 -0.08 0.13 0.70 0.00 0.01 -0.00 -0.06 -0.07 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.04 0.01 0.23 0.52 -0.10 -0.00 -0.01 -0.04 0.15 0.07 -0.07 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.04 0.07 -0.04 -0.07 0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.05 -0.04 0.01 -0.57 0.61 0.45 -0.02 0.03 0.14 -0.01 -0.01 -0.00 0.08 0.10 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.04 -0.03 -0.02 -0.09 -0.11 -0.17 -0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.05 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 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.40 -0.34 0.09 0.10 -0.11 -0.08 -0.06 0.10 0.54 0.00 -0.00 0.00 0.03 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.03 0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.03 -0.01 0.05 -0.01 -0.21 -0.46 0.09 -0.01 -0.01 -0.03 0.17 0.08 -0.08 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.15 -0.18 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 0.00 -0.00 -0.00 -0.03 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.06 -0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.05 -0.02 0.03 0.82 0.41 -0.30 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -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 -0.05 -0.03 0.00 0.84 0.51 -0.13 0.00 -0.00 0.00 0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.01 0.01 -0.01 0.03 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.02 -0.02 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -0.06 0.31 -0.36 0.86 -0.10 -0.09 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.09 0.05 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 -0.03 -0.13 -0.01 0.07 -0.24 0.95 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.15 0.13 0.08 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.05 0.49 0.42 0.73 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3712.47566 4124.28468 5707.40653 0.9996 -0.01133 0.02592 0.01149 0.99992 -0.00581 -0.02586 0.00611 0.99965 asymmetric 1 0.02333 0.02100 0.01518 0.48613 0.43759 0.31621 635832.6 51.02 57.68 70.79 82.27 94.52 99.03 115.13 125.73 131.61 142.84 148.10 225.04 227.61 263.24 266.22 269.39 282.05 299.49 311.59 323.79 362.79 378.81 395.05 402.81 416.97 454.93 482.39 499.64 518.35 538.58 544.85 581.69 607.23 629.81 698.80 714.06 724.78 744.29 758.09 807.69 856.86 921.73 951.62 997.27 1048.16 1065.56 1068.78 1097.76 1124.07 1151.08 1223.12 1236.43 1264.46 1357.65 1452.49 1486.86 1531.84 1607.16 1684.95 1992.18 2326.99 2333.12 2366.01 2372.49 2387.00 2417.16 2433.36 2446.26 2592.69 3314.21 4183.39 4520.05 4892.96 4988.52 5066.47 5119.60 5136.80 5178.86 5211.07 5272.63 5303.23 5307.68 5468.36 5573.49 5576.15 5590.05 5598.77 0.242176 0.267008 0.267952 0.188511 -1012.751703 -1012.726871 -1012.725927 -1012.805369 167.550 86.025 167.198 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.835 165.773 80.064 92.161 1 0.594 1.982 5.498 2 0.594 1.981 5.255 3 0.595 1.978 4.849 4 0.596 1.975 4.552 5 0.597 1.971 4.278 6 0.598 1.969 4.187 7 0.600 1.963 3.890 8 0.601 1.958 3.718 9 0.602 1.955 3.628 10 0.604 1.950 3.468 11 0.605 1.947 3.398 12 0.620 1.895 2.593 13 0.621 1.893 2.571 14 0.630 1.863 2.298 15 0.631 1.860 2.277 16 0.632 1.857 2.255 17 0.636 1.845 2.170 18 0.641 1.828 2.060 19 0.645 1.816 1.988 20 0.650 1.803 1.918 21 0.664 1.759 1.716 22 0.670 1.740 1.640 23 0.677 1.720 1.567 24 0.680 1.711 1.534 25 0.686 1.693 1.475 26 0.703 1.643 1.330 27 0.716 1.605 1.235 28 0.725 1.581 1.179 29 0.735 1.554 1.121 30 0.745 1.525 1.062 31 0.749 1.516 1.044 32 0.769 1.461 0.947 33 0.784 1.422 0.885 34 0.798 1.388 0.834 35 0.842 1.282 0.695 36 0.852 1.258 0.667 37 0.859 1.242 0.649 38 0.872 1.212 0.616 39 0.882 1.190 0.594 40 0.917 1.115 0.521 41 0.953 1.041 0.457 0.195495e-86 -86.708865 -199.654540 0.483275e+25 24.684194 56.837457 0.105268e+11 10.022295 23.077187 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.334635e+07 6.524571 15.023380 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5263 0.3354 2.9808 3.9217 -77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477 0.7395 -1.4968 0.7572 5.3288 14.3842 -6.3477 -48.9220 41.0319 24.9121 16.4040 -21.5681 -6.9718 12.6567 1.1011 40.3284 14.8815 -1699.8602 -1815.8049 -655.9998 152.4171 103.2472 91.7808 6.5799 87.7027 -93.7519 -512.7230 -408.2504 -308.7993 -12.5493 82.8994 -48.0414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9938793 1.2E-9 1.53E-5 0.2421758 0.2670079 -1012.7268714 -1012.7259272 -1012.8053685 9.9506456,-13.0055409,3.0548953,-1.7097015,3.2187666,1.1117915 C01 [X(B1F3H18O9)] 0.0541735 1.4722798 0.4583207 1.9055527 -0.1266733 -0.0891573 -0.1343808 1.8565462 0.0569758 -0.0979889 -0.0696284 1.9176322 -0.6852008 0.0577095 0.3428616 0.0585811 -0.5820714 -0.0306527 0.3504263 -0.0211058 -0.9638802 -0.5150546 -0.0842174 0.1208267 -0.0746166 -0.9006005 0.2279765 0.1215441 0.262306 -0.673876 -0.6583771 -0.1142774 -0.1753244 -0.1244949 -0.6602646 -0.2846893 -0.1452012 -0.2498239 -0.9100105 -1.3064298 0.1422577 0.2523781 0.1228797 -1.0632031 0.255079 0.2019514 0.2162254 -0.78229 1.1495359 0.0584959 -0.5728002 0.08665 0.2400015 -0.0283729 -0.5832126 -0.0156628 0.665023 0.2399273 0.1427124 -0.0564272 0.0809094 1.13456 -0.3356278 -0.0238878 -0.2664071 0.3876714 0.3176301 -0.1048103 0.11536 -0.1227074 0.4711282 -0.1385741 0.1538533 -0.1530677 0.4342002 0.2784891 0.0921301 -0.0820319 0.1012141 0.4628965 -0.1467465 -0.0917582 -0.0966038 0.4374462 0.3454072 0.1395336 0.0074583 0.1610241 0.4640668 -0.0001927 0.0264483 0.0064712 0.3411531 -0.9836728 0.0851787 0.1563545 0.102692 -0.996878 0.0853333 0.1124445 0.0324385 -0.73184 0.6497315 -0.1265905 -0.2887199 -0.1458792 0.3729285 0.0981643 -0.2493148 0.0800171 0.3748389 -0.9727797 0.0061117 -0.0650756 -0.0304542 -0.7272636 0.1232018 -0.1181788 0.1333846 -0.716605 0.3073504 -0.016905 -0.0140852 0.0285777 0.2647703 -0.0538497 0.0298392 -0.0522161 0.2492243 0.7996242 -0.1735525 0.1150634 -0.1291239 0.3273485 -0.0370369 0.1049065 -0.0368631 0.2546597 1.0197721 0.0671698 0.1672454 0.1001666 0.2686336 -0.0048766 0.1542437 -0.0136141 0.2765966 -0.5888139 -0.002396 0.17684 -0.0000809 -0.6593409 0.0002347 0.1994043 -0.0036616 -0.7618619 0.2004569 0.0084075 -0.0124366 0.0559554 0.2916003 -0.0109237 -0.04293 -0.0000904 0.3562373 -0.8676653 -0.0348467 -0.1085173 -0.0371265 -0.6699692 0.0297952 -0.1174624 0.0215898 -0.8051575 0.2392891 0.0299195 -0.0439599 0.0363883 0.308287 0.041571 -0.070629 0.0794414 0.6118264 -0.5912405 0.0037526 -0.1594192 -0.0171719 -0.7222243 0.126562 -0.1182105 0.133573 -0.8085947 0.2462978 0.0202945 -0.0187119 -0.0117312 0.3456443 -0.0264778 -0.0397595 -0.0536123 0.4074713 -0.7308465 0.2024052 0.0062671 0.1862847 -0.5797901 0.1095659 -0.0268283 0.0942052 -0.8112117 0.2576581 -0.0397555 -0.0538898 -0.0580949 0.2902036 -0.0713075 -0.0326276 -0.0892782 0.7420897 0.2388463 -0.0694743 -0.0151349 -0.0846607 0.2895517 -0.0558906 0.02772 -0.0293498 0.3084956 -1.052836 0.0906551 0.136661 0.0926856 -0.7754032 0.1578046 0.1125878 0.1700886 -0.8150434 0.4632187 -0.1135121 0.2404606 -0.096201 0.3829261 -0.23465 0.2210357 -0.2326958 0.5954161 0.3499575 -0.105299 0.0044223 -0.1243623 0.7008184 -0.0139393 0.0150164 -0.017621 0.2159643 -0.510561 0.0026734 0.0408863 -0.0079009 -0.8167323 0.0146192 -0.0176932 0.0201053 -0.8077822 0.2117366 -0.0064272 -0.0427674 0.0129571 0.3127068 0.0022646 0.0079254 -0.0043962 0.3194049 0.2429963 -0.0306699 -0.0846265 -0.0279782 0.369123 0.1446599 -0.0636642 0.155852 0.6928017 95.2099444|-3.3959831|90.063318|-3.2328588|-3.8661934|94.2183533 0.000029879 0.000050581 0.000037988 0.000012145 0.000007981 -0.000025066 -0.000009855 -0.000030121 0.000016318 -0.000003746 -0.000006670 -0.000003661 -0.000029413 -0.000011959 -0.000009482 0.000006755 -0.000002979 -0.000002753 0.000013211 0.000025987 -0.000003032 0.000007054 -0.000016911 0.000013574 -0.000009598 -0.000009465 0.000010956 -0.000002446 0.000007982 -0.000003513 -0.000004099 -0.000003509 0.000013797 0.000011801 -0.000015326 -0.000001013 -0.000044963 0.000000708 -0.000019488 0.000003787 0.000005221 0.000012902 -0.000007702 0.000008448 -0.000003552 0.000033464 0.000003394 0.000005825 0.000004101 -0.000001399 -0.000021620 0.000000751 0.000015671 0.000009849 -0.000015816 0.000020528 0.000002537 -0.000005690 -0.000012405 -0.000003056 -0.000003517 -0.000013191 0.000001672 0.000007623 -0.000002377 -0.000001752 0.000019071 0.000009415 0.000005316 0.000002246 -0.000033037 -0.000015933 -0.000010232 0.000003838 -0.000001831 -0.000012544 -0.000003370 -0.000015298 -0.000008412 0.000004927 0.000001407 0.000020009 -0.000000148 0.000022467 -0.000012748 0.000021177 -0.000005090 0.000003160 0.000002486 0.000005560 0.000005724 -0.000025477 -0.000024027 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.6246729469 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) -0.0342173712 0.000000 1.395208 0.000000 1.384716 2.327599 0.000000 1.428870 2.287585 2.308778 0.000000 1.503619 2.346140 2.340006 2.378278 0.000000 2.217992 3.277313 2.541560 2.973933 1.049937 0.000000 2.127261 2.738602 3.224881 2.533827 1.012273 1.690178 0.000000 4.065149 5.178256 4.683818 3.255242 3.688787 3.552009 3.312988 0.000000 2.780493 1.889008 4.053185 3.062432 3.063651 4.110504 2.790735 5.312383 0.000000 3.624077 4.996246 3.186545 3.322466 3.782091 3.287003 4.236442 3.117865 6.145193 0.000000 3.445150 3.788634 4.676700 3.365563 2.578198 3.116070 1.566557 3.295964 3.012196 5.245921 0.000000 3.507458 3.489625 4.849442 3.440598 2.926931 3.693137 2.007973 4.023289 2.285833 5.851478 0.980913 0.000000 5.214635 6.253192 5.683165 5.261256 3.974510 3.334248 3.645519 3.184545 6.363350 4.536093 3.716504 4.691295 0.000000 6.122047 7.197467 6.518379 6.103518 4.917419 4.226853 4.601562 3.701770 7.304693 5.032226 4.583299 5.560239 0.962253 0.000000 4.148642 4.472482 5.294337 4.252682 3.019971 3.375377 2.069909 3.822837 3.672976 5.794316 0.982491 1.613805 3.418184 4.241470 0.000000 4.864015 5.926685 5.439705 4.662383 3.795321 3.311593 3.356420 2.249617 5.960976 4.132667 3.268089 4.242059 0.999739 1.579241 3.181154 0.000000 3.536133 2.829397 4.875120 3.618578 3.553762 4.556009 3.014567 5.355440 0.972470 6.652558 2.717716 1.801634 6.336716 7.247015 3.305059 5.905354 0.000000 4.116822 3.333208 5.431433 3.969014 4.361141 5.371561 3.836084 5.786032 1.545239 7.160906 3.422109 2.486815 7.092066 7.979480 4.066843 6.574818 0.961519 0.000000 4.424941 5.427523 5.189376 3.776558 3.762780 3.637079 3.186076 0.974120 5.304268 3.903107 2.828028 3.651477 2.632707 3.153380 3.172826 1.645712 5.203309 5.687218 0.000000 3.961558 4.783098 4.935339 3.361892 3.288391 3.411505 2.537386 1.559575 4.436805 4.286791 1.917731 2.691929 2.991973 3.677836 2.393339 2.131820 4.265172 4.755836 0.974079 0.000000 3.671998 5.022945 2.961635 3.740044 3.741309 3.100798 4.370103 3.845789 6.345372 0.972655 5.568001 6.176806 4.649745 5.153694 6.029337 4.445655 6.923671 7.510116 4.513231 4.844043 0.000000 3.086584 4.351899 2.140292 3.330948 3.444850 2.988540 4.209198 4.257290 5.851679 1.535282 5.541767 6.022279 5.199704 5.815225 6.072153 4.984925 6.529156 7.093645 4.930399 5.089596 0.967466 0.000000 5.360235 5.825514 6.260891 5.656855 3.958611 3.891562 3.264355 4.634659 5.266474 6.420736 2.703987 3.380148 2.796913 3.421794 1.785644 3.058254 4.957732 5.769203 3.847919 3.437415 6.503505 6.705876 0.000000 5.292448 5.977618 6.049833 5.533203 3.872483 3.572736 3.291347 4.126369 5.671466 5.800127 2.971236 3.818895 1.846558 2.459304 2.246955 2.258053 5.469905 6.280712 3.363116 3.186694 5.873832 6.190184 0.978463 0.000000 5.638904 6.014208 6.451552 6.147247 4.184138 4.077170 3.644524 5.418953 5.539247 6.872151 3.353859 3.916061 3.311252 3.901264 2.444515 3.765466 5.292476 6.160289 4.694811 4.289479 6.827735 6.978682 0.961608 1.555624 0.000000 3.507623 4.663085 3.423661 4.097442 2.494979 1.446165 2.969774 3.790018 5.548514 3.095150 4.136946 4.882701 2.792005 3.492415 4.202438 3.049720 5.945201 6.763877 3.868121 3.977876 2.703056 2.954816 4.183773 3.575600 4.311212 0.000000 3.544036 4.835231 3.196737 3.961341 2.908464 1.943691 3.470586 3.661005 5.911630 2.242304 4.669072 5.395025 3.289434 3.878408 4.885766 3.372846 6.379197 7.124212 3.968813 4.216968 1.755360 2.161095 5.027617 4.371872 5.240583 0.986524 0.000000 4.124303 5.270613 4.243079 4.504410 2.969703 2.015569 3.138610 3.461374 5.890950 3.435082 3.973595 4.838009 1.849668 2.517042 3.907032 2.241210 6.143485 6.957833 3.361698 3.590277 3.232209 3.673274 3.644935 2.887941 3.868698 0.976827 1.588781 0.000000 3.657167 4.871279 3.861036 2.665199 3.923170 3.814025 3.965227 1.889967 5.527288 1.937030 4.475317 4.995317 4.595750 5.121930 5.189295 3.832020 5.845912 6.176737 2.853129 3.186912 2.868963 3.138986 6.160669 5.661789 6.822810 4.089724 3.563786 4.157054 0.000000 4.383674 5.502657 4.551229 3.235661 4.810815 4.761566 4.821319 2.507724 6.108377 2.574738 5.204570 5.651664 5.412374 5.861361 5.960553 4.596462 6.403996 6.613403 3.466764 3.830292 3.537234 3.789075 6.994166 6.506562 7.698950 5.031687 4.452688 5.082154 0.962572 0.000000 2.840925 3.967889 3.195994 1.718639 3.347637 3.468976 3.423321 2.236869 4.653766 2.266116 4.031424 4.405917 4.861507 5.525158 4.845029 4.124401 5.039279 5.345844 3.086179 3.117234 3.047520 3.023199 6.017227 5.650000 6.638563 4.073501 3.655617 4.284771 0.977867 1.558950 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8652,.172,-.4672;2.6028,1.3322,-.7047;2.3754,-.9508,-1.0968;1.8046,-.0368,.9451;.4674,.3981,-.973;-.1011,-.4194,-1.3057;-.095,.9934,-.378;-1.0925,-1.0274,2.0506;1.8928,2.8986,.0767;.6104,-3.099,.4601;-.91,1.9202,.5869;-.2959,2.677,.6977;-3.2483,-.8338,-.2853;-4.0613,-1.3275,-.1401;-1.7124,2.1966,.092;-2.7893,-.7535,.5992;1.2867,3.5188,.5168;1.79,3.922,1.2299;-1.8316,-.4126,1.8934;-1.4314,.4566,1.7111;.6851,-3.3052,-.4875;1.508,-2.8793,-.7659;-3.1926,1.9024,-.8625;-3.3616,.9424,-.7775;-3.2595,2.1114,-1.7988;-.9448,-1.5245,-1.7038;-.5039,-2.3209,-1.3234;-1.833,-1.4505,-1.3041;.4928,-2.0557,2.0879;.8174,-2.3953,2.9281;1.1082,-1.3484,1.8101; 0.4861288 0.4375889 0.3162104 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= 1.47D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387932388 -1012.99387932 1 1.009881201498e+03 -4.590977741373e+03 1.473512204975e+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. PT93S Thu Sep 29 23:39:22 2022 -24.65943 -24.65228 -24.65227 -19.16991 -19.16605 -19.15479 -19.14836 -19.14731 -19.14466 -19.13750 -19.13434 -19.13227 -6.87610 -1.21307 -1.17015 -1.16844 -1.07327 -1.05612 -1.04808 -1.04311 -1.03450 -1.03035 -1.02619 -1.01734 -1.01543 -0.60516 -0.59553 -0.58329 -0.57787 -0.56974 -0.56051 -0.55412 -0.55405 -0.54720 -0.54436 -0.53413 -0.51594 -0.50621 -0.45980 -0.44779 -0.44024 -0.43629 -0.43264 -0.42116 -0.41806 -0.41250 -0.40798 -0.40672 -0.40001 -0.39037 -0.38615 -0.38031 -0.37130 -0.35719 -0.35545 -0.35232 -0.34236 -0.34023 -0.33816 -0.33329 -0.32423 -0.02042 0.00216 0.00562 0.03166 0.03270 0.05327 0.06256 0.06585 0.08102 0.08396 0.09756 0.10424 0.11495 0.11761 0.12524 0.12917 0.13588 0.13831 0.14146 0.14971 0.15308 0.16056 0.16347 0.17060 0.17817 0.18106 0.18337 0.19452 0.19869 0.19952 0.20893 0.21435 0.21528 0.21895 0.22326 0.22877 0.23510 0.23802 0.24129 0.25038 0.25210 0.25512 0.26047 0.26419 0.27465 0.27788 0.28065 0.28516 0.28920 0.29637 0.30002 0.30916 0.31889 0.32189 0.34184 0.34269 0.34434 0.34814 0.35430 0.35939 0.37643 0.38150 0.38818 0.41011 0.42871 0.43187 0.43360 0.45024 0.46763 0.47515 0.47893 0.49173 0.49750 0.50120 0.51963 0.52674 0.53314 0.53762 0.54670 0.55846 0.56287 0.56406 0.57568 0.57762 0.58205 0.58403 0.61138 0.61880 0.62755 0.63091 0.64740 0.65413 0.67817 0.70532 0.71907 0.77767 0.91120 0.92242 0.94166 0.94526 0.95347 0.96931 0.97872 0.97934 0.98896 0.99115 1.00150 1.00476 1.01232 1.02150 1.03324 1.03721 1.04347 1.06006 1.06337 1.06860 1.08043 1.08480 1.10080 1.10730 1.12530 1.12996 1.14708 1.17431 1.19548 1.22783 1.24035 1.25219 1.26805 1.27373 1.27952 1.28648 1.29557 1.30843 1.31883 1.32443 1.33211 1.33920 1.34263 1.34516 1.35779 1.36357 1.36999 1.38554 1.38924 1.39138 1.39936 1.41133 1.42497 1.43232 1.44817 1.46125 1.46462 1.47691 1.48809 1.49272 1.51532 1.51873 1.52818 1.53653 1.55695 1.57917 1.58107 1.59153 1.60709 1.61670 1.64522 1.66526 1.67385 1.68684 1.68898 1.70328 1.72256 1.74245 1.74556 1.75200 1.79980 1.80064 1.81794 1.89007 1.90054 1.95466 1.98646 1.99593 1.99813 2.01480 2.03809 2.06577 2.08671 2.13838 2.18574 2.20052 2.21987 2.22863 2.25261 2.26372 2.27440 2.28086 2.28547 2.31577 2.32561 2.35447 2.38809 2.40661 2.43433 2.45589 2.47287 2.47985 2.51832 2.52456 2.61554 2.63791 2.65000 2.65733 2.67605 2.69213 2.71108 2.73332 2.74864 2.78810 2.80661 2.84261 2.85189 2.92217 3.04229 3.06128 3.08105 3.08784 3.10077 3.10488 3.12060 3.12208 3.13293 3.13987 3.14638 3.15221 3.16500 3.18130 3.18421 3.21474 3.24506 3.26253 3.28845 3.29410 3.29521 3.30148 3.31081 3.31946 3.32956 3.33510 3.47182 3.64107 3.66636 3.68069 3.68775 3.69599 3.71381 3.73667 3.74834 3.77577 3.79672 3.79975 3.80644 3.81325 3.83723 3.84377 3.86279 3.88018 3.88837 3.89175 3.89723 3.90735 3.91220 3.92454 3.92996 3.94960 3.96131 3.98424 4.07922 4.24013 4.25110 4.38968 4.64003 4.66212 4.97013 4.98026 4.98667 5.00320 5.01728 5.02687 5.04376 5.06572 5.10199 5.34112 5.35862 5.36558 5.37488 5.39081 5.42009 5.43513 5.46504 5.55220 5.62208 5.62657 5.64104 5.64560 5.65822 5.67194 5.68344 5.71660 5.82361 6.31856 6.32356 6.38102 6.39422 6.43537 6.45296 6.49737 6.63171 6.66850 14.54765 49.86064 49.86153 49.87471 49.88195 49.89250 49.91216 49.92797 49.94900 49.96587 66.82866 66.84195 66.85781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.964247 -0.329897 -0.372137 -0.424454 -0.927747 0.569033 0.512820 0.347032 0.293869 0.331631 -0.857052 0.439074 -0.733635 0.301256 0.430920 0.381945 -0.595599 0.279870 -0.597373 0.311191 -0.587101 0.276313 -0.617578 0.355662 0.263042 -0.736028 0.390076 0.389716 -0.643353 0.302948 0.281309 0.00000 -2.5263 0.3354 2.9808 3.9217 -77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477 0.7395 -1.4968 0.7572 5.3288 14.3842 -6.3477 -48.9220 41.0319 24.9121 16.4040 -21.5681 -6.9718 12.6567 1.1011 40.3284 14.8815 -1699.8602 -1815.8050 -655.9999 152.4171 103.2472 91.7808 6.5799 87.7027 -93.7519 -512.7231 -408.2504 -308.7993 -12.5493 82.8994 -48.0414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938793 RMSD=1.662e-09 Dipole=0.0541732,1.4722796,0.4583204 Quadrupole=9.9506442,-13.0055393,3.0548951,-1.7097011,3.2187682,1.1117933 PG=C01 [X(B1F3H18O9)] 0 1.0466793172 -1.5012276633 -0.3777984124 0 1.783510402 -1.7509816831 -1.5359464545 0 0.6805049438 -2.6475803536 0.307205346 0 1.8190017913 -0.6453467521 0.4663908772 0 -0.2069486403 -0.7710542871 -0.7729345098 0 -1.0728059369 -0.8756203296 -0.1883628686 0 -0.0605510374 0.2031037818 -1.0059174795 0 0.1179361412 1.7057393766 1.9413042206 0 2.2352572505 -0.2139096173 -2.5367881709 0 -0.2759432242 -1.2063022298 2.9833954832 0 0.2351333597 1.7019369578 -1.3525737487 0 0.9771279691 1.6139533755 -1.9881003854 0 -2.8316822819 1.7989576321 0.7444790825 0 -3.4775136981 2.278743151 1.2723413022 0 -0.5673285972 2.0443602824 -1.8043373031 0 -1.9255833076 2.065538096 1.0721947002 0 2.2612719711 0.7019241575 -2.8627779947 0 3.1909486476 0.9442120542 -2.901714655 0 -0.3255140474 2.3362883414 1.3457622775 0 0.1139821166 2.2520696497 0.4805570746 0 -0.8750029632 -1.9266755667 2.7221533198 0 -0.325678416 -2.5209473253 2.1919883217 0 -2.3181561806 2.3654346012 -1.9458955744 0 -2.6792469933 2.1964022491 -1.0523454486 0 -2.8858576801 1.8971694444 -2.5648722214 0 -2.2651706575 -0.9324862287 0.6279866651 0 -1.9529186101 -1.280373008 1.4967227536 0 -2.6338828458 -0.0398595031 0.7744771662 0 0.9706938661 0.2674804661 2.8223213481 0 1.6245675718 0.4507281561 3.5045344755 0 1.4565572101 -0.083107043 2.0495022079 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.6246729469 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) -0.0342173712 0.000000 1.395208 0.000000 1.384716 2.327599 0.000000 1.428870 2.287585 2.308778 0.000000 1.503619 2.346140 2.340006 2.378278 0.000000 2.217992 3.277313 2.541560 2.973933 1.049937 0.000000 2.127261 2.738602 3.224881 2.533827 1.012273 1.690178 0.000000 4.065149 5.178256 4.683818 3.255242 3.688787 3.552009 3.312988 0.000000 2.780493 1.889008 4.053185 3.062432 3.063651 4.110504 2.790735 5.312383 0.000000 3.624077 4.996246 3.186545 3.322466 3.782091 3.287003 4.236442 3.117865 6.145193 0.000000 3.445150 3.788634 4.676700 3.365563 2.578198 3.116070 1.566557 3.295964 3.012196 5.245921 0.000000 3.507458 3.489625 4.849442 3.440598 2.926931 3.693137 2.007973 4.023289 2.285833 5.851478 0.980913 0.000000 5.214635 6.253192 5.683165 5.261256 3.974510 3.334248 3.645519 3.184545 6.363350 4.536093 3.716504 4.691295 0.000000 6.122047 7.197467 6.518379 6.103518 4.917419 4.226853 4.601562 3.701770 7.304693 5.032226 4.583299 5.560239 0.962253 0.000000 4.148642 4.472482 5.294337 4.252682 3.019971 3.375377 2.069909 3.822837 3.672976 5.794316 0.982491 1.613805 3.418184 4.241470 0.000000 4.864015 5.926685 5.439705 4.662383 3.795321 3.311593 3.356420 2.249617 5.960976 4.132667 3.268089 4.242059 0.999739 1.579241 3.181154 0.000000 3.536133 2.829397 4.875120 3.618578 3.553762 4.556009 3.014567 5.355440 0.972470 6.652558 2.717716 1.801634 6.336716 7.247015 3.305059 5.905354 0.000000 4.116822 3.333208 5.431433 3.969014 4.361141 5.371561 3.836084 5.786032 1.545239 7.160906 3.422109 2.486815 7.092066 7.979480 4.066843 6.574818 0.961519 0.000000 4.424941 5.427523 5.189376 3.776558 3.762780 3.637079 3.186076 0.974120 5.304268 3.903107 2.828028 3.651477 2.632707 3.153380 3.172826 1.645712 5.203309 5.687218 0.000000 3.961558 4.783098 4.935339 3.361892 3.288391 3.411505 2.537386 1.559575 4.436805 4.286791 1.917731 2.691929 2.991973 3.677836 2.393339 2.131820 4.265172 4.755836 0.974079 0.000000 3.671998 5.022945 2.961635 3.740044 3.741309 3.100798 4.370103 3.845789 6.345372 0.972655 5.568001 6.176806 4.649745 5.153694 6.029337 4.445655 6.923671 7.510116 4.513231 4.844043 0.000000 3.086584 4.351899 2.140292 3.330948 3.444850 2.988540 4.209198 4.257290 5.851679 1.535282 5.541767 6.022279 5.199704 5.815225 6.072153 4.984925 6.529156 7.093645 4.930399 5.089596 0.967466 0.000000 5.360235 5.825514 6.260891 5.656855 3.958611 3.891562 3.264355 4.634659 5.266474 6.420736 2.703987 3.380148 2.796913 3.421794 1.785644 3.058254 4.957732 5.769203 3.847919 3.437415 6.503505 6.705876 0.000000 5.292448 5.977618 6.049833 5.533203 3.872483 3.572736 3.291347 4.126369 5.671466 5.800127 2.971236 3.818895 1.846558 2.459304 2.246955 2.258053 5.469905 6.280712 3.363116 3.186694 5.873832 6.190184 0.978463 0.000000 5.638904 6.014208 6.451552 6.147247 4.184138 4.077170 3.644524 5.418953 5.539247 6.872151 3.353859 3.916061 3.311252 3.901264 2.444515 3.765466 5.292476 6.160289 4.694811 4.289479 6.827735 6.978682 0.961608 1.555624 0.000000 3.507623 4.663085 3.423661 4.097442 2.494979 1.446165 2.969774 3.790018 5.548514 3.095150 4.136946 4.882701 2.792005 3.492415 4.202438 3.049720 5.945201 6.763877 3.868121 3.977876 2.703056 2.954816 4.183773 3.575600 4.311212 0.000000 3.544036 4.835231 3.196737 3.961341 2.908464 1.943691 3.470586 3.661005 5.911630 2.242304 4.669072 5.395025 3.289434 3.878408 4.885766 3.372846 6.379197 7.124212 3.968813 4.216968 1.755360 2.161095 5.027617 4.371872 5.240583 0.986524 0.000000 4.124303 5.270613 4.243079 4.504410 2.969703 2.015569 3.138610 3.461374 5.890950 3.435082 3.973595 4.838009 1.849668 2.517042 3.907032 2.241210 6.143485 6.957833 3.361698 3.590277 3.232209 3.673274 3.644935 2.887941 3.868698 0.976827 1.588781 0.000000 3.657167 4.871279 3.861036 2.665199 3.923170 3.814025 3.965227 1.889967 5.527288 1.937030 4.475317 4.995317 4.595750 5.121930 5.189295 3.832020 5.845912 6.176737 2.853129 3.186912 2.868963 3.138986 6.160669 5.661789 6.822810 4.089724 3.563786 4.157054 0.000000 4.383674 5.502657 4.551229 3.235661 4.810815 4.761566 4.821319 2.507724 6.108377 2.574738 5.204570 5.651664 5.412374 5.861361 5.960553 4.596462 6.403996 6.613403 3.466764 3.830292 3.537234 3.789075 6.994166 6.506562 7.698950 5.031687 4.452688 5.082154 0.962572 0.000000 2.840925 3.967889 3.195994 1.718639 3.347637 3.468976 3.423321 2.236869 4.653766 2.266116 4.031424 4.405917 4.861507 5.525158 4.845029 4.124401 5.039279 5.345844 3.086179 3.117234 3.047520 3.023199 6.017227 5.650000 6.638563 4.073501 3.655617 4.284771 0.977867 1.558950 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8652,.172,-.4672;2.6028,1.3322,-.7047;2.3754,-.9508,-1.0968;1.8046,-.0368,.9451;.4674,.3981,-.973;-.1011,-.4194,-1.3057;-.095,.9934,-.378;-1.0925,-1.0274,2.0506;1.8928,2.8986,.0767;.6104,-3.099,.4601;-.91,1.9202,.5869;-.2959,2.677,.6977;-3.2483,-.8338,-.2853;-4.0613,-1.3275,-.1401;-1.7124,2.1966,.092;-2.7893,-.7535,.5992;1.2867,3.5188,.5168;1.79,3.922,1.2299;-1.8316,-.4126,1.8934;-1.4314,.4566,1.7111;.6851,-3.3052,-.4875;1.508,-2.8793,-.7659;-3.1926,1.9024,-.8625;-3.3616,.9424,-.7775;-3.2595,2.1114,-1.7988;-.9448,-1.5245,-1.7038;-.5039,-2.3209,-1.3234;-1.833,-1.4505,-1.3041;.4928,-2.0557,2.0879;.8174,-2.3953,2.9281;1.1082,-1.3484,1.8101; 0.4861288 0.4375889 0.3162104 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= 1.47D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99387932388 -1012.99387932 1 1.009881201498e+03 -4.590977741373e+03 1.473512204975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5102 165.09 0.0255 0.000 61 62 0.67957 61 63 -0.14302 -1012.71788452 2 Singlet-A 7.6834 161.37 0.0350 0.000 60 62 0.69184 3 Singlet-A 7.8142 158.66 0.0348 0.000 57 64 0.13779 59 62 0.61308 59 63 0.25229 4 Singlet-A 7.9191 156.56 0.0192 0.000 57 62 -0.39758 57 63 -0.16431 57 64 -0.21574 58 62 0.45569 59 64 -0.16104 61 63 -0.12564 5 Singlet-A 7.9299 156.35 0.0758 0.000 57 62 0.40452 57 63 0.13871 57 64 0.13080 58 62 0.46750 58 64 -0.11012 59 64 0.13832 61 63 -0.15463 6 Singlet-A 8.1226 152.64 0.0132 0.000 54 62 -0.36759 54 63 0.21036 55 62 0.23525 56 62 0.45629 56 64 -0.11467 7 Singlet-A 8.1724 151.71 0.0482 0.000 54 62 0.43680 54 63 -0.13373 55 62 -0.10978 56 62 0.41277 56 63 0.15947 56 64 -0.12846 61 63 -0.11617 8 Singlet-A 8.2557 150.18 0.0150 0.000 54 62 0.17540 58 62 0.20491 61 62 0.11672 61 63 0.60690 61 64 -0.12802 9 Singlet-A 8.2984 149.41 0.0696 0.000 54 62 0.18733 55 62 0.54386 55 63 0.13076 56 62 -0.10633 57 62 -0.14346 59 64 0.15921 60 63 -0.15009 61 63 -0.12937 10 Singlet-A 8.4051 147.51 0.0143 0.000 55 62 0.14624 60 63 0.60322 60 64 -0.26055 61 64 0.12547 11 Singlet-A 8.4312 147.05 0.0083 0.000 60 63 -0.13121 61 62 0.10404 61 63 0.12438 61 64 0.64668 12 Singlet-A 8.4841 146.14 0.0121 0.000 57 62 -0.27601 57 63 0.14630 57 64 0.36853 57 66 -0.10277 59 62 -0.26699 59 63 0.34251 59 64 0.13272 13 Singlet-A 8.5533 144.95 0.0016 0.000 55 62 0.19778 56 62 -0.15551 57 62 0.25060 57 63 -0.22582 59 62 -0.19313 59 63 0.37611 59 64 -0.29562 59 66 0.16248 14 Singlet-A 8.5982 144.20 0.0073 0.000 60 63 0.27650 60 64 0.61017 60 66 0.10760 15 Singlet-A 8.6540 143.27 0.0015 0.000 58 63 0.64871 58 64 -0.17309 16 Singlet-A 8.7274 142.06 0.0028 0.000 53 62 0.40078 57 63 0.15013 57 64 0.14868 58 64 -0.34659 59 63 -0.13972 59 64 -0.32173 61 65 0.10079 17 Singlet-A 8.7628 141.49 0.0100 0.000 53 62 0.34795 57 63 -0.16113 57 64 -0.28360 58 64 -0.21013 59 63 0.17231 59 64 0.39326 18 Singlet-A 8.8126 140.69 0.0342 0.000 53 62 -0.32140 58 64 -0.21775 61 65 0.51758 19 Singlet-A 8.8392 140.27 0.0012 0.000 53 62 -0.10260 56 62 -0.14886 56 63 0.22097 56 64 -0.16813 57 63 0.39225 57 64 -0.30761 58 63 -0.14281 59 63 0.13959 61 65 -0.22350 20 Singlet-A 8.8506 140.09 0.0043 0.000 53 62 0.21261 57 63 0.33622 57 64 -0.12804 58 63 0.11714 58 64 0.38311 59 63 0.11804 61 65 0.31834 PT6225.100S Thu Sep 29 23:52:21 2022 -24.65943 -24.65228 -24.65227 -19.16991 -19.16605 -19.15479 -19.14836 -19.14731 -19.14466 -19.13750 -19.13434 -19.13227 -6.87610 -1.21307 -1.17015 -1.16844 -1.07327 -1.05612 -1.04808 -1.04311 -1.03450 -1.03035 -1.02619 -1.01734 -1.01543 -0.60516 -0.59553 -0.58329 -0.57787 -0.56974 -0.56051 -0.55412 -0.55405 -0.54720 -0.54436 -0.53413 -0.51594 -0.50621 -0.45980 -0.44779 -0.44024 -0.43629 -0.43264 -0.42116 -0.41806 -0.41250 -0.40798 -0.40672 -0.40001 -0.39037 -0.38615 -0.38031 -0.37130 -0.35719 -0.35545 -0.35232 -0.34236 -0.34023 -0.33816 -0.33329 -0.32423 -0.02042 0.00216 0.00562 0.03166 0.03270 0.05327 0.06256 0.06585 0.08102 0.08396 0.09756 0.10424 0.11495 0.11761 0.12524 0.12917 0.13588 0.13831 0.14146 0.14971 0.15308 0.16056 0.16347 0.17060 0.17817 0.18106 0.18337 0.19452 0.19869 0.19952 0.20893 0.21435 0.21528 0.21895 0.22326 0.22877 0.23510 0.23802 0.24129 0.25038 0.25210 0.25512 0.26047 0.26419 0.27465 0.27788 0.28065 0.28516 0.28920 0.29637 0.30002 0.30916 0.31889 0.32189 0.34184 0.34269 0.34434 0.34814 0.35430 0.35939 0.37643 0.38150 0.38818 0.41011 0.42871 0.43187 0.43360 0.45024 0.46763 0.47515 0.47893 0.49173 0.49750 0.50120 0.51963 0.52674 0.53314 0.53762 0.54670 0.55846 0.56287 0.56406 0.57568 0.57762 0.58205 0.58403 0.61138 0.61880 0.62755 0.63091 0.64740 0.65413 0.67817 0.70532 0.71907 0.77767 0.91120 0.92242 0.94166 0.94526 0.95347 0.96931 0.97872 0.97934 0.98896 0.99115 1.00150 1.00476 1.01232 1.02150 1.03324 1.03721 1.04347 1.06006 1.06337 1.06860 1.08043 1.08480 1.10080 1.10730 1.12530 1.12996 1.14708 1.17431 1.19548 1.22783 1.24035 1.25219 1.26805 1.27373 1.27952 1.28648 1.29557 1.30843 1.31883 1.32443 1.33211 1.33920 1.34263 1.34516 1.35779 1.36357 1.36999 1.38554 1.38924 1.39138 1.39936 1.41133 1.42497 1.43232 1.44817 1.46125 1.46462 1.47691 1.48809 1.49272 1.51532 1.51873 1.52818 1.53653 1.55695 1.57917 1.58107 1.59153 1.60709 1.61670 1.64522 1.66526 1.67385 1.68684 1.68898 1.70328 1.72256 1.74245 1.74556 1.75200 1.79980 1.80064 1.81794 1.89007 1.90054 1.95466 1.98646 1.99593 1.99813 2.01480 2.03809 2.06577 2.08671 2.13838 2.18574 2.20052 2.21987 2.22863 2.25261 2.26372 2.27440 2.28086 2.28547 2.31577 2.32561 2.35447 2.38809 2.40661 2.43433 2.45589 2.47287 2.47985 2.51832 2.52456 2.61554 2.63791 2.65000 2.65733 2.67605 2.69213 2.71108 2.73332 2.74864 2.78810 2.80661 2.84261 2.85189 2.92217 3.04229 3.06128 3.08105 3.08784 3.10077 3.10488 3.12060 3.12208 3.13293 3.13987 3.14638 3.15221 3.16500 3.18130 3.18421 3.21474 3.24506 3.26253 3.28845 3.29410 3.29521 3.30148 3.31081 3.31946 3.32956 3.33510 3.47182 3.64107 3.66636 3.68069 3.68775 3.69599 3.71381 3.73667 3.74834 3.77577 3.79672 3.79975 3.80644 3.81325 3.83723 3.84377 3.86279 3.88018 3.88837 3.89175 3.89723 3.90735 3.91220 3.92454 3.92996 3.94960 3.96131 3.98424 4.07922 4.24013 4.25110 4.38968 4.64003 4.66212 4.97013 4.98026 4.98667 5.00320 5.01728 5.02687 5.04376 5.06572 5.10199 5.34112 5.35862 5.36558 5.37488 5.39081 5.42009 5.43513 5.46504 5.55220 5.62208 5.62657 5.64104 5.64560 5.65822 5.67194 5.68344 5.71660 5.82361 6.31856 6.32356 6.38102 6.39422 6.43537 6.45296 6.49737 6.63171 6.66850 14.54765 49.86064 49.86153 49.87471 49.88195 49.89250 49.91216 49.92797 49.94900 49.96587 66.82866 66.84195 66.85781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.964247 -0.329897 -0.372137 -0.424454 -0.927747 0.569033 0.512820 0.347032 0.293869 0.331631 -0.857052 0.439074 -0.733635 0.301256 0.430920 0.381945 -0.595599 0.279870 -0.597373 0.311191 -0.587101 0.276313 -0.617578 0.355662 0.263042 -0.736028 0.390076 0.389716 -0.643353 0.302948 0.281309 0.00000 -2.5263 0.3354 2.9808 3.9217 -77.4809 -79.7172 -77.4632 5.3288 14.3842 -6.3477 0.7395 -1.4968 0.7572 5.3288 14.3842 -6.3477 -48.9220 41.0319 24.9121 16.4040 -21.5681 -6.9718 12.6567 1.1011 40.3284 14.8815 -1699.8602 -1815.8050 -655.9999 152.4171 103.2472 91.7808 6.5799 87.7027 -93.7519 -512.7231 -408.2504 -308.7993 -12.5493 82.8994 -48.0414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9938793 RMSD=1.662e-09 PG=C01 [X(B1F3H18O9)] 0 1.0466793172 -1.5012276633 -0.3777984124 0 1.783510402 -1.7509816831 -1.5359464545 0 0.6805049438 -2.6475803536 0.307205346 0 1.8190017913 -0.6453467521 0.4663908772 0 -0.2069486403 -0.7710542871 -0.7729345098 0 -1.0728059369 -0.8756203296 -0.1883628686 0 -0.0605510374 0.2031037818 -1.0059174795 0 0.1179361412 1.7057393766 1.9413042206 0 2.2352572505 -0.2139096173 -2.5367881709 0 -0.2759432242 -1.2063022298 2.9833954832 0 0.2351333597 1.7019369578 -1.3525737487 0 0.9771279691 1.6139533755 -1.9881003854 0 -2.8316822819 1.7989576321 0.7444790825 0 -3.4775136981 2.278743151 1.2723413022 0 -0.5673285972 2.0443602824 -1.8043373031 0 -1.9255833076 2.065538096 1.0721947002 0 2.2612719711 0.7019241575 -2.8627779947 0 3.1909486476 0.9442120542 -2.901714655 0 -0.3255140474 2.3362883414 1.3457622775 0 0.1139821166 2.2520696497 0.4805570746 0 -0.8750029632 -1.9266755667 2.7221533198 0 -0.325678416 -2.5209473253 2.1919883217 0 -2.3181561806 2.3654346012 -1.9458955744 0 -2.6792469933 2.1964022491 -1.0523454486 0 -2.8858576801 1.8971694444 -2.5648722214 0 -2.2651706575 -0.9324862287 0.6279866651 0 -1.9529186101 -1.280373008 1.4967227536 0 -2.6338828458 -0.0398595031 0.7744771662 0 0.9706938661 0.2674804661 2.8223213481 0 1.6245675718 0.4507281561 3.5045344755 0 1.4565572101 -0.083107043 2.0495022079 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0467,-1.5012,-.3778;1.7835,-1.751,-1.5359;.6805,-2.6476,.3072;1.819,-.6453,.4664;-.2069,-.7711,-.7729;-1.0728,-.8756,-.1884;-.0606,.2031,-1.0059;.1179,1.7057,1.9413;2.2353,-.2139,-2.5368;-.2759,-1.2063,2.9834;.2351,1.7019,-1.3526;.9771,1.614,-1.9881;-2.8317,1.799,.7445;-3.4775,2.2787,1.2723;-.5673,2.0444,-1.8043;-1.9256,2.0655,1.0722;2.2613,.7019,-2.8628;3.1909,.9442,-2.9017;-.3255,2.3363,1.3458;.114,2.2521,.4806;-.875,-1.9267,2.7222;-.3257,-2.5209,2.192;-2.3182,2.3654,-1.9459;-2.6792,2.1964,-1.0523;-2.8859,1.8972,-2.5649;-2.2652,-.9325,.628;-1.9529,-1.2804,1.4967;-2.6339,-.0399,.7745;.9707,.2675,2.8223;1.6246,.4507,3.5045;1.4566,-.0831,2.0495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1094.6246729469 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) -0.0342173712 0.000000 1.395208 0.000000 1.384716 2.327599 0.000000 1.428870 2.287585 2.308778 0.000000 1.503619 2.346140 2.340006 2.378278 0.000000 2.217992 3.277313 2.541560 2.973933 1.049937 0.000000 2.127261 2.738602 3.224881 2.533827 1.012273 1.690178 0.000000 4.065149 5.178256 4.683818 3.255242 3.688787 3.552009 3.312988 0.000000 2.780493 1.889008 4.053185 3.062432 3.063651 4.110504 2.790735 5.312383 0.000000 3.624077 4.996246 3.186545 3.322466 3.782091 3.287003 4.236442 3.117865 6.145193 0.000000 3.445150 3.788634 4.676700 3.365563 2.578198 3.116070 1.566557 3.295964 3.012196 5.245921 0.000000 3.507458 3.489625 4.849442 3.440598 2.926931 3.693137 2.007973 4.023289 2.285833 5.851478 0.980913 0.000000 5.214635 6.253192 5.683165 5.261256 3.974510 3.334248 3.645519 3.184545 6.363350 4.536093 3.716504 4.691295 0.000000 6.122047 7.197467 6.518379 6.103518 4.917419 4.226853 4.601562 3.701770 7.304693 5.032226 4.583299 5.560239 0.962253 0.000000 4.148642 4.472482 5.294337 4.252682 3.019971 3.375377 2.069909 3.822837 3.672976 5.794316 0.982491 1.613805 3.418184 4.241470 0.000000 4.864015 5.926685 5.439705 4.662383 3.795321 3.311593 3.356420 2.249617 5.960976 4.132667 3.268089 4.242059 0.999739 1.579241 3.181154 0.000000 3.536133 2.829397 4.875120 3.618578 3.553762 4.556009 3.014567 5.355440 0.972470 6.652558 2.717716 1.801634 6.336716 7.247015 3.305059 5.905354 0.000000 4.116822 3.333208 5.431433 3.969014 4.361141 5.371561 3.836084 5.786032 1.545239 7.160906 3.422109 2.486815 7.092066 7.979480 4.066843 6.574818 0.961519 0.000000 4.424941 5.427523 5.189376 3.776558 3.762780 3.637079 3.186076 0.974120 5.304268 3.903107 2.828028 3.651477 2.632707 3.153380 3.172826 1.645712 5.203309 5.687218 0.000000 3.961558 4.783098 4.935339 3.361892 3.288391 3.411505 2.537386 1.559575 4.436805 4.286791 1.917731 2.691929 2.991973 3.677836 2.393339 2.131820 4.265172 4.755836 0.974079 0.000000 3.671998 5.022945 2.961635 3.740044 3.741309 3.100798 4.370103 3.845789 6.345372 0.972655 5.568001 6.176806 4.649745 5.153694 6.029337 4.445655 6.923671 7.510116 4.513231 4.844043 0.000000 3.086584 4.351899 2.140292 3.330948 3.444850 2.988540 4.209198 4.257290 5.851679 1.535282 5.541767 6.022279 5.199704 5.815225 6.072153 4.984925 6.529156 7.093645 4.930399 5.089596 0.967466 0.000000 5.360235 5.825514 6.260891 5.656855 3.958611 3.891562 3.264355 4.634659 5.266474 6.420736 2.703987 3.380148 2.796913 3.421794 1.785644 3.058254 4.957732 5.769203 3.847919 3.437415 6.503505 6.705876 0.000000 5.292448 5.977618 6.049833 5.533203 3.872483 3.572736 3.291347 4.126369 5.671466 5.800127 2.971236 3.818895 1.846558 2.459304 2.246955 2.258053 5.469905 6.280712 3.363116 3.186694 5.873832 6.190184 0.978463 0.000000 5.638904 6.014208 6.451552 6.147247 4.184138 4.077170 3.644524 5.418953 5.539247 6.872151 3.353859 3.916061 3.311252 3.901264 2.444515 3.765466 5.292476 6.160289 4.694811 4.289479 6.827735 6.978682 0.961608 1.555624 0.000000 3.507623 4.663085 3.423661 4.097442 2.494979 1.446165 2.969774 3.790018 5.548514 3.095150 4.136946 4.882701 2.792005 3.492415 4.202438 3.049720 5.945201 6.763877 3.868121 3.977876 2.703056 2.954816 4.183773 3.575600 4.311212 0.000000 3.544036 4.835231 3.196737 3.961341 2.908464 1.943691 3.470586 3.661005 5.911630 2.242304 4.669072 5.395025 3.289434 3.878408 4.885766 3.372846 6.379197 7.124212 3.968813 4.216968 1.755360 2.161095 5.027617 4.371872 5.240583 0.986524 0.000000 4.124303 5.270613 4.243079 4.504410 2.969703 2.015569 3.138610 3.461374 5.890950 3.435082 3.973595 4.838009 1.849668 2.517042 3.907032 2.241210 6.143485 6.957833 3.361698 3.590277 3.232209 3.673274 3.644935 2.887941 3.868698 0.976827 1.588781 0.000000 3.657167 4.871279 3.861036 2.665199 3.923170 3.814025 3.965227 1.889967 5.527288 1.937030 4.475317 4.995317 4.595750 5.121930 5.189295 3.832020 5.845912 6.176737 2.853129 3.186912 2.868963 3.138986 6.160669 5.661789 6.822810 4.089724 3.563786 4.157054 0.000000 4.383674 5.502657 4.551229 3.235661 4.810815 4.761566 4.821319 2.507724 6.108377 2.574738 5.204570 5.651664 5.412374 5.861361 5.960553 4.596462 6.403996 6.613403 3.466764 3.830292 3.537234 3.789075 6.994166 6.506562 7.698950 5.031687 4.452688 5.082154 0.962572 0.000000 2.840925 3.967889 3.195994 1.718639 3.347637 3.468976 3.423321 2.236869 4.653766 2.266116 4.031424 4.405917 4.861507 5.525158 4.845029 4.124401 5.039279 5.345844 3.086179 3.117234 3.047520 3.023199 6.017227 5.650000 6.638563 4.073501 3.655617 4.284771 0.977867 1.558950 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8652,.172,-.4672;2.6028,1.3322,-.7047;2.3754,-.9508,-1.0968;1.8046,-.0368,.9451;.4674,.3981,-.973;-.1011,-.4194,-1.3057;-.095,.9934,-.378;-1.0925,-1.0274,2.0506;1.8928,2.8986,.0767;.6104,-3.099,.4601;-.91,1.9202,.5869;-.2959,2.677,.6977;-3.2483,-.8338,-.2853;-4.0613,-1.3275,-.1401;-1.7124,2.1966,.092;-2.7893,-.7535,.5992;1.2867,3.5188,.5168;1.79,3.922,1.2299;-1.8316,-.4126,1.8934;-1.4314,.4566,1.7111;.6851,-3.3052,-.4875;1.508,-2.8793,-.7659;-3.1926,1.9024,-.8625;-3.3616,.9424,-.7775;-3.2595,2.1114,-1.7988;-.9448,-1.5245,-1.7038;-.5039,-2.3209,-1.3234;-1.833,-1.4505,-1.3041;.4928,-2.0557,2.0879;.8174,-2.3953,2.9281;1.1082,-1.3484,1.8101; 0.4861288 0.4375889 0.3162104 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= 3.67D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00115511610 -1013.04444087930 -0.043285763199 -1013.04467646532 -0.000235586012 -1013.04497262415 -0.000296158830 -1013.04499378605 -0.000021161906 -1013.04499504972 -0.000001263666 -1013.04499514717 -0.000000097451 -1013.04499516197 -0.000000014799 -1013.04499516227 -0.000000000307 -1013.04499516235 -0.000000000078 -1013.04499516 10 1.009736911299e+03 -4.591246741725e+03 1.473874379688e+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. PT3185.600S Thu Sep 29 23:59:00 2022 -24.65540 -24.64955 -24.64879 -19.16592 -19.16299 -19.15310 -19.14667 -19.14599 -19.14413 -19.13605 -19.13335 -19.13100 -6.86401 -1.20759 -1.16526 -1.16395 -1.06901 -1.05212 -1.04552 -1.04061 -1.03209 -1.02790 -1.02353 -1.01501 -1.01255 -0.59998 -0.59115 -0.57927 -0.57497 -0.56704 -0.55772 -0.55201 -0.55140 -0.54501 -0.54105 -0.52995 -0.51158 -0.50195 -0.45841 -0.44607 -0.43823 -0.43434 -0.43035 -0.41907 -0.41727 -0.41087 -0.40673 -0.40551 -0.39806 -0.38871 -0.38514 -0.37821 -0.36931 -0.35527 -0.35408 -0.35101 -0.34184 -0.33908 -0.33789 -0.33284 -0.32359 -0.01981 0.00186 0.00538 0.03124 0.03202 0.05266 0.06186 0.06491 0.08032 0.08373 0.09648 0.10296 0.11403 0.11728 0.12434 0.12843 0.13333 0.13607 0.14018 0.14910 0.15244 0.15894 0.16118 0.16876 0.17581 0.17847 0.18116 0.19104 0.19585 0.19723 0.20440 0.20881 0.21199 0.21412 0.22094 0.22683 0.22900 0.23427 0.23734 0.24406 0.24922 0.25322 0.25620 0.26155 0.26449 0.26840 0.27433 0.27898 0.28222 0.28743 0.29430 0.29641 0.30839 0.31272 0.32191 0.32830 0.33401 0.33826 0.34372 0.35253 0.36223 0.37185 0.38293 0.39920 0.40262 0.41203 0.42225 0.42340 0.43716 0.43919 0.45155 0.45619 0.46252 0.46789 0.47617 0.47848 0.48578 0.48747 0.51136 0.51654 0.52013 0.52458 0.52879 0.53373 0.53807 0.54726 0.55591 0.56105 0.57610 0.58351 0.58754 0.59077 0.59871 0.61733 0.62257 0.62915 0.63971 0.64716 0.66379 0.67035 0.67700 0.68757 0.69185 0.70011 0.71150 0.71824 0.72066 0.72593 0.73928 0.74372 0.75155 0.76668 0.77586 0.78689 0.79020 0.80868 0.81004 0.81539 0.82507 0.83745 0.84312 0.84958 0.85534 0.86042 0.87867 0.88048 0.89551 0.89936 0.90535 0.90778 0.91513 0.92370 0.92869 0.93701 0.94836 0.95175 0.95964 0.96377 0.96905 0.97822 0.99272 0.99741 1.00377 1.00713 1.00996 1.01613 1.01832 1.02819 1.03436 1.03854 1.04624 1.05210 1.05548 1.06662 1.08187 1.08335 1.09020 1.09318 1.09797 1.10597 1.11633 1.12063 1.12755 1.13784 1.14715 1.15547 1.16056 1.16670 1.17704 1.18901 1.19719 1.20322 1.21399 1.22686 1.23350 1.24136 1.24378 1.25735 1.26062 1.26957 1.28465 1.28709 1.30013 1.30197 1.30885 1.31573 1.32242 1.33147 1.33567 1.34593 1.35546 1.36239 1.37015 1.37462 1.38188 1.38915 1.39811 1.40656 1.41651 1.42757 1.43363 1.43793 1.45241 1.45913 1.46917 1.48492 1.48638 1.49674 1.50384 1.51142 1.52476 1.53057 1.53718 1.54233 1.55621 1.56131 1.56478 1.57531 1.59151 1.60339 1.61028 1.62788 1.63687 1.64403 1.65592 1.66718 1.68562 1.69314 1.69923 1.71336 1.73270 1.74709 1.75283 1.76067 1.77315 1.79667 1.81805 1.83123 1.84580 1.86889 1.88273 1.89286 1.91310 1.92364 1.93618 1.97052 1.97898 2.00240 2.02889 2.06645 2.08173 2.09240 2.10427 2.12095 2.14337 2.16513 2.17456 2.17681 2.18744 2.20603 2.23741 2.25570 2.29808 2.30873 2.36593 2.37526 2.43562 2.45507 2.51315 2.57366 2.62115 2.64314 2.70058 2.70174 2.71039 2.72387 2.73569 2.74804 2.75681 2.76812 2.79233 2.81100 2.81800 2.82597 2.85135 2.85549 2.90428 2.95229 2.97438 2.97847 3.02462 3.05190 3.06939 3.11453 3.13884 3.14302 3.15268 3.17439 3.20434 3.21832 3.22578 3.22894 3.24302 3.26587 3.27658 3.29846 3.30215 3.32083 3.33181 3.34824 3.36230 3.36995 3.38108 3.39088 3.39250 3.40517 3.41206 3.41775 3.42794 3.43513 3.44328 3.45047 3.45612 3.46539 3.47641 3.48319 3.49478 3.49621 3.50107 3.50963 3.51199 3.53452 3.54652 3.55352 3.56549 3.58616 3.61591 3.64874 3.68441 3.69680 3.73444 3.75821 3.77867 3.81686 3.83003 3.86693 3.90334 3.91863 3.95665 4.00030 4.00217 4.01309 4.02829 4.08681 4.09567 4.09914 4.10995 4.12757 4.14239 4.15440 4.16544 4.16708 4.21260 4.22485 4.23018 4.26411 4.28242 4.29081 4.30303 4.30992 4.32540 4.34583 4.36428 4.36644 4.41635 4.45615 4.48099 4.60465 4.61436 4.62094 4.62602 4.63091 4.65306 4.66610 4.67066 4.69844 4.70308 4.70961 4.71890 4.73246 4.74425 4.76049 4.77201 4.77220 4.80114 4.80727 4.82042 4.82497 4.84500 4.85208 4.86313 4.86520 4.88721 4.92636 4.94006 4.95653 4.97254 4.99324 5.02438 5.03340 5.04404 5.07215 5.08650 5.08995 5.09937 5.10313 5.10751 5.12366 5.12566 5.13656 5.14371 5.17007 5.18489 5.19112 5.19872 5.20638 5.22019 5.22895 5.23902 5.25034 5.27154 5.27635 5.28482 5.29256 5.29383 5.30303 5.32095 5.32664 5.33312 5.34698 5.35297 5.36359 5.36854 5.37551 5.39791 5.41031 5.42467 5.42931 5.43289 5.44780 5.44918 5.45684 5.47813 5.49367 5.50156 5.50457 5.52982 5.54120 5.55832 5.56814 5.57325 5.57763 5.58854 5.59591 5.60388 5.62233 5.62596 5.64920 5.65602 5.67512 5.68644 5.72083 5.73404 5.74147 5.75268 5.75809 5.75996 5.77229 5.78757 5.80101 5.81757 5.83007 5.83689 5.87639 5.90602 5.96633 6.10356 6.44080 6.48261 6.51609 6.53385 6.56947 6.60127 6.64538 6.64741 6.65286 6.65616 6.68778 6.71107 6.73695 6.74500 6.78363 6.82930 6.87014 6.88802 6.89632 6.92524 6.93228 6.95407 6.96702 6.97741 6.98256 6.99278 6.99625 7.01161 7.01728 7.02364 7.03878 7.04892 7.05138 7.07748 7.09672 7.13754 7.14753 7.15885 7.18816 7.23839 7.34714 7.37124 7.44097 7.46111 7.49159 7.66902 8.02794 8.06570 14.33708 14.34029 14.34511 14.35097 14.37324 14.37589 14.38359 14.39365 14.39827 14.40170 14.40951 14.41674 14.42793 14.43298 14.43827 14.43966 14.44857 14.45379 14.45793 14.46743 14.47741 14.47993 14.48377 14.49497 14.51719 14.53089 14.60881 14.64679 14.65317 14.66012 14.66515 14.68185 14.68977 14.72085 14.74181 14.78202 14.94079 15.01166 15.01905 15.02478 15.03566 15.05482 15.06400 15.07068 15.08370 16.02747 19.33698 19.35397 19.36585 19.37162 19.39531 19.39856 19.41278 19.42546 19.45551 19.46877 19.53546 19.58676 19.59597 19.61613 19.67538 49.97893 49.98716 49.99209 50.02136 50.03373 50.04424 50.05468 50.06707 50.12936 66.99747 67.06915 67.08670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.181346 -0.443813 -0.355376 -0.460245 -1.114692 0.666867 0.598138 0.362461 0.330995 0.328372 -0.843311 0.424191 -0.753923 0.260388 0.410373 0.474885 -0.576615 0.233944 -0.640636 0.290569 -0.594000 0.273928 -0.614068 0.387323 0.223725 -0.809742 0.411697 0.380206 -0.651103 0.262988 0.355127 -0.00000 -2.6582 0.3492 2.8203 3.8912 -77.0693 -78.4461 -76.8236 5.0754 13.6582 -6.0379 0.3770 -0.9997 0.6227 5.0754 13.6582 -6.0379 -48.4792 39.5697 23.6453 14.4216 -20.3414 -6.6457 11.8822 0.4092 38.7588 14.6009 -1693.2133 -1786.4522 -652.6099 146.0502 97.5422 86.3773 8.1496 84.0060 -91.4386 -512.6499 -406.0536 -307.4730 -11.7476 80.0417 -45.8721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0449952 RMSD=3.341e-09 Dipole=-0.0208684,1.4704379,0.4256055 Quadrupole=9.3262172,-12.4633454,3.1371282,-1.4997139,2.9519841,0.9418516 PG=C01 [X(B1F3H18O9)] 0 1.0466793172 -1.5012276633 -0.3777984124 0 1.783510402 -1.7509816831 -1.5359464545 0 0.6805049438 -2.6475803536 0.307205346 0 1.8190017913 -0.6453467521 0.4663908772 0 -0.2069486403 -0.7710542871 -0.7729345098 0 -1.0728059369 -0.8756203296 -0.1883628686 0 -0.0605510374 0.2031037818 -1.0059174795 0 0.1179361412 1.7057393766 1.9413042206 0 2.2352572505 -0.2139096173 -2.5367881709 0 -0.2759432242 -1.2063022298 2.9833954832 0 0.2351333597 1.7019369578 -1.3525737487 0 0.9771279691 1.6139533755 -1.9881003854 0 -2.8316822819 1.7989576321 0.7444790825 0 -3.4775136981 2.278743151 1.2723413022 0 -0.5673285972 2.0443602824 -1.8043373031 0 -1.9255833076 2.065538096 1.0721947002 0 2.2612719711 0.7019241575 -2.8627779947 0 3.1909486476 0.9442120542 -2.901714655 0 -0.3255140474 2.3362883414 1.3457622775 0 0.1139821166 2.2520696497 0.4805570746 0 -0.8750029632 -1.9266755667 2.7221533198 0 -0.325678416 -2.5209473253 2.1919883217 0 -2.3181561806 2.3654346012 -1.9458955744 0 -2.6792469933 2.1964022491 -1.0523454486 0 -2.8858576801 1.8971694444 -2.5648722214 0 -2.2651706575 -0.9324862287 0.6279866651 0 -1.9529186101 -1.280373008 1.4967227536 0 -2.6338828458 -0.0398595031 0.7744771662 0 0.9706938661 0.2674804661 2.8223213481 0 1.6245675718 0.4507281561 3.5045344755 0 1.4565572101 -0.083107043 2.0495022079